Gaussian 09 GINC-KIMIK2028 CBGUSER 000241099 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,16,18,10,15,17,12,14,13,11,9,8,7,3,5,4,6,2,1/CRV:6.3,8.3/rA:49OOCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s1s2s5;s2s3;s4;s5;s3;s5;s8;s9;s11;s12;s10;s13s14;s15;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14865.inp" -scrdir="/scratch/" chk=000241099.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 000241099 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 3 4 4 5 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 4 6 6 7 4 7 10 20 8 21 6 9 11 22 23 24 25 12 26 27 13 28 29 16 30 31 14 32 33 15 34 35 17 36 37 17 38 18 39 40 41 42 43 44 19 45 46 47 48 49 1.4551 1.4327 1.4377 1.4412 1.5475 1.5385 1.5361 1.1189 1.5326 1.1107 1.5385 1.5384 1.5404 1.1198 1.1057 1.1048 1.1027 1.533 1.107 1.112 1.5356 1.1058 1.1081 1.526 1.1108 1.1077 1.4991 1.1107 1.1098 1.534 1.1094 1.1065 1.5008 1.1111 1.1081 1.3371 1.0888 1.5352 1.1066 1.1074 1.0964 1.0958 1.0968 1.0885 1.5271 1.1075 1.1078 1.0958 1.0957 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 A96 A97 A98 4 6 4 4 4 7 7 10 1 1 1 3 3 8 6 6 6 9 9 11 1 1 1 2 2 5 2 2 2 3 3 24 4 4 4 12 12 26 5 5 5 13 13 28 3 3 3 16 16 30 5 5 5 14 14 32 8 8 8 15 15 34 9 9 9 17 17 36 11 11 17 12 12 12 18 18 39 10 10 10 41 41 42 13 13 14 15 15 15 19 19 45 18 18 18 47 47 48 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 7 7 10 20 10 20 20 3 8 21 8 21 21 9 11 22 11 22 22 2 5 23 5 23 23 3 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 16 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 17 38 38 18 39 40 39 40 40 41 42 43 42 43 43 14 44 44 19 45 46 45 46 46 47 48 49 48 49 49 114.7805 113.7874 108.6574 111.373 107.8859 111.1448 107.8297 109.8262 108.311 102.9783 107.8827 113.463 111.1871 112.4681 110.1748 110.122 107.7715 110.8144 109.0004 108.8871 108.8236 105.949 110.0189 105.8458 109.7545 116.1525 110.2411 102.1432 109.0809 112.259 112.7045 109.8727 111.8489 110.1783 108.3868 110.4496 109.7206 106.0696 110.2845 110.1789 109.5998 109.7935 110.4598 106.4547 112.5537 109.1902 110.2358 109.2274 109.8609 105.5243 111.964 108.9755 110.5892 110.6719 108.8326 105.6212 111.3934 109.1607 110.1921 109.9777 109.941 106.032 112.6809 109.7817 109.5763 108.6392 110.0754 105.8558 123.4848 114.8093 121.7007 111.4273 110.0972 109.8893 109.8116 109.7353 105.7223 111.0962 111.9865 111.6658 107.2611 107.3156 107.2608 123.4122 114.9242 121.6557 111.6996 109.9115 109.8118 109.7167 109.6937 105.839 111.6466 111.1853 111.5896 107.4343 107.3639 107.391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 6 6 6 4 4 4 7 7 7 6 6 6 7 7 7 10 10 10 20 20 20 4 4 4 10 10 10 20 20 20 4 4 4 7 7 7 20 20 20 1 1 1 3 3 3 21 21 21 9 9 9 11 11 11 22 22 22 6 6 6 11 11 11 22 22 22 6 6 6 9 9 9 22 22 22 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 5 5 32 32 33 33 8 8 8 34 34 34 35 35 35 9 9 36 36 37 37 11 11 38 38 12 12 12 39 39 39 40 40 40 15 15 15 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 15 18 18 18 18 18 18 18 18 18 4 4 4 6 6 6 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 8 21 2 5 23 1 5 23 3 24 25 1 8 21 1 8 21 1 8 21 2 24 25 2 24 25 2 24 25 16 30 31 16 30 31 16 30 31 12 26 27 12 26 27 12 26 27 1 2 23 1 2 23 1 2 23 13 28 29 13 28 29 13 28 29 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 17 36 37 17 36 37 17 36 37 41 42 43 41 42 43 41 42 43 17 38 17 38 17 38 18 39 40 18 39 40 18 39 40 14 44 14 44 14 44 13 44 13 44 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48 49 -58.2199 -178.6613 62.2305 59.3592 172.7779 -60.9225 -58.23 -171.7164 62.215 57.5868 177.0793 -66.6664 53.133 166.8063 -65.2374 175.8843 -70.4424 57.514 -63.5178 50.1556 178.1119 -53.7706 -166.923 68.3681 -176.6596 70.1879 -54.5209 62.9162 -50.2362 -174.9451 169.381 47.9065 -67.5826 -69.3071 169.2184 53.7293 49.9297 -71.5447 172.9662 -83.8831 152.8603 37.2069 159.2765 36.02 -79.6334 31.9859 -91.2706 153.076 61.9579 177.4219 -60.5196 -175.5083 -60.0443 62.0142 -56.8584 58.6055 -179.336 -177.6212 61.0156 -55.8054 60.2534 -61.1099 -177.9309 -59.559 179.0777 62.2568 -167.724 69.5113 -46.1689 -45.5678 -168.3324 75.9873 74.3124 -48.4523 -164.1325 178.3737 56.7336 -59.326 -58.5233 179.8366 63.7769 58.0595 -63.5806 -179.6403 -44.2343 76.9925 -167.1543 77.358 -161.4152 -45.5621 -165.5396 -44.3128 71.5403 -176.3258 63.7568 -56.5555 -54.8725 -174.7899 64.8978 60.4282 -59.4892 -179.8015 16.7714 -164.05 138.5679 -42.2535 -105.7887 73.39 179.8778 57.7848 -58.2695 -58.9579 178.9491 62.8949 57.4329 -64.6601 179.2856 15.6732 -165.3378 -106.2019 72.787 138.3138 -42.6972 -1.5284 179.5487 179.3478 0.425 179.9404 -58.0319 58.0111 -57.8018 64.2259 -179.7312 57.9985 -179.9738 -63.9308 60.1021 -179.9292 -60.054 -62.0376 57.9311 177.8063 -177.9006 -57.9319 61.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 75180 LenC2= 13204 LenP2D= 40791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.42D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00187 0.00269 0.00303 0.00312 0.00325 0.00406 0.00426 0.00512 0.00560 0.00586 0.01145 0.01235 0.01360 0.01801 0.02022 0.02970 0.03045 0.03220 0.03370 0.03431 0.03473 0.03474 0.03485 0.03544 0.03844 0.04180 0.04316 0.04673 0.04698 0.04770 0.04785 0.04793 0.04811 0.04827 0.04872 0.04939 0.05272 0.05368 0.05461 0.05484 0.05556 0.05580 0.05601 0.05748 0.05893 0.06148 0.06297 0.07932 0.08102 0.08134 0.08349 0.08408 0.08416 0.08419 0.08651 0.09365 0.09371 0.09981 0.10123 0.11021 0.11739 0.11819 0.12183 0.12246 0.12251 0.12296 0.12382 0.12886 0.14484 0.15359 0.15828 0.15992 0.15997 0.16000 0.16003 0.16020 0.16036 0.16205 0.17150 0.17612 0.18532 0.19441 0.20671 0.21204 0.21863 0.21933 0.21967 0.22115 0.23011 0.23384 0.26813 0.27584 0.27851 0.28161 0.28783 0.29011 0.29036 0.29090 0.29301 0.29497 0.29802 0.30191 0.31045 0.31572 0.31616 0.31775 0.32150 0.32416 0.32463 0.32498 0.32541 0.32612 0.32670 0.32754 0.32792 0.32819 0.32834 0.32868 0.32872 0.32900 0.32970 0.32983 0.33051 0.33071 0.33249 0.33294 0.33366 0.34071 0.34103 0.34127 0.34164 0.34188 0.34435 0.34583 0.34964 0.35052 0.37222 0.38597 0.39544 0.55336 RFO step: Lambda=-1.79776653D-08. 1 2 0.00043865 0.00000016 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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2.92189 2.09066 2.09889 2.86859 2.08934 2.10254 2.91851 2.09080 2.09923 2.87061 2.09964 2.09497 2.56930 2.07749 2.92146 2.09932 2.09806 2.08854 2.08775 2.09049 2.07740 2.91763 2.09653 2.09593 2.09121 2.08945 2.09092 1.95253 1.92234 1.89404 1.95582 1.87956 1.93248 1.88741 1.91254 1.91037 1.84315 1.88414 2.01169 1.89264 1.91793 1.94383 1.93668 1.86187 1.92728 1.89426 1.89775 1.93058 1.89834 1.89354 1.89683 1.88688 1.95799 1.95766 1.83132 1.90906 1.95183 1.91009 1.90182 1.97640 1.90650 1.88673 1.90616 1.91441 1.87067 1.93277 1.90115 1.91878 1.90509 1.92968 1.87519 1.99241 1.90281 1.90602 1.89278 1.91020 1.85458 1.95524 1.91048 1.91659 1.92500 1.91317 1.83987 1.96982 1.89791 1.90826 1.91763 1.90710 1.85987 1.95422 1.91823 1.91860 1.91076 1.91389 1.84496 2.15764 2.03926 2.08624 1.97465 1.91401 1.90689 1.90457 1.90571 1.85413 1.93173 1.95776 1.93658 1.87346 1.88009 1.88106 2.14720 2.04876 2.08722 1.97331 1.90510 1.90346 1.91186 1.91222 1.85406 1.93777 1.94663 1.93641 1.88110 1.87784 1.88130 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0.25264 -2.88643 -1.87926 1.26486 2.38720 -0.75187 0.03282 -3.11135 -3.11850 0.02052 3.13609 -1.01446 1.00419 -1.01120 1.12143 3.14009 1.00849 3.14112 -1.12341 1.04456 -3.14036 -1.04277 -1.08428 1.01398 3.11157 -3.11163 -1.01337 1.08422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002918 0.000439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.166942e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 3 4 4 5 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 4 6 6 7 4 7 10 20 8 21 6 9 11 22 23 24 25 12 26 27 13 28 29 16 30 31 14 32 33 15 34 35 17 36 37 17 38 18 39 40 41 42 43 44 19 45 46 47 48 49 1.4889 1.4578 1.4638 1.4734 1.5564 1.5484 1.5514 1.1089 1.5354 1.1186 1.5292 1.5489 1.5498 1.1082 1.1216 1.1009 1.1158 1.5451 1.1073 1.1085 1.5465 1.1098 1.1045 1.5462 1.1063 1.1107 1.518 1.1056 1.1126 1.5444 1.1064 1.1109 1.5191 1.1111 1.1086 1.3596 1.0994 1.546 1.1109 1.1102 1.1052 1.1048 1.1062 1.0993 1.5439 1.1094 1.1091 1.1066 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 A95 A96 A97 A98 4 6 4 4 4 7 7 10 1 1 1 3 3 8 6 6 6 9 9 11 1 1 1 2 2 5 2 2 2 3 3 24 4 4 4 12 12 26 5 5 5 13 13 28 3 3 3 16 16 30 5 5 5 14 14 32 8 8 8 15 15 34 9 9 9 17 17 36 11 11 17 12 12 12 18 18 39 10 10 10 41 41 42 13 13 14 15 15 15 19 19 45 18 18 18 47 47 48 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 7 7 10 20 10 20 20 3 8 21 8 21 21 9 11 22 11 22 22 2 5 23 5 23 23 3 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 16 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 17 36 37 36 37 37 17 38 38 18 39 40 39 40 40 41 42 43 42 43 43 14 44 44 19 45 46 45 46 46 47 48 49 48 49 49 111.8678 110.1394 108.5225 112.0582 107.6843 110.7281 108.1407 109.581 109.4543 105.6076 107.9522 115.2556 108.443 109.8918 111.3688 110.9654 106.6753 110.4251 108.5331 108.737 110.6166 108.7661 108.4931 108.6801 108.1099 112.1831 112.1674 104.9298 109.38 111.8297 109.4406 108.9646 113.2452 109.2336 108.0983 109.2139 109.6863 107.1814 110.7395 108.9258 109.9383 109.1543 110.5623 107.442 114.1628 109.0205 109.2037 108.4459 109.4453 106.2626 112.028 109.4635 109.8131 110.2947 109.6145 105.4157 112.8571 108.7421 109.3387 109.8726 109.2698 106.5633 111.9687 109.9063 109.9277 109.4783 109.6586 105.7088 123.6245 116.8386 119.5346 113.1405 109.6641 109.2557 109.1239 109.1888 106.2334 110.6798 112.1752 110.9592 107.3401 107.7194 107.7745 123.0241 117.3849 119.5908 113.0631 109.1535 109.0601 109.5427 109.5613 106.2294 111.0259 111.5336 110.949 107.7791 107.5918 107.7898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 6 6 6 4 4 4 7 7 7 6 6 6 7 7 7 10 10 10 20 20 20 4 4 4 10 10 10 20 20 20 4 4 4 7 7 7 20 20 20 1 1 1 3 3 3 21 21 21 9 9 9 11 11 11 22 22 22 6 6 6 11 11 11 22 22 22 6 6 6 9 9 9 22 22 22 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 5 5 32 32 33 33 8 8 8 34 34 34 35 35 35 9 9 36 36 37 37 11 11 38 38 12 12 12 39 39 39 40 40 40 15 15 15 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 15 18 18 18 18 18 18 18 18 4 4 4 6 6 6 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 8 21 2 5 23 1 5 23 3 24 25 1 8 21 1 8 21 1 8 21 2 24 25 2 24 25 2 24 25 16 30 31 16 30 31 16 30 31 12 26 27 12 26 27 12 26 27 1 2 23 1 2 23 1 2 23 13 28 29 13 28 29 13 28 29 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 17 36 37 17 36 37 17 36 37 41 42 43 41 42 43 41 42 43 17 38 17 38 17 38 18 39 40 18 39 40 18 39 40 14 44 14 44 14 44 13 44 13 44 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48 -58.1487 177.2066 59.6995 62.0964 -178.6134 -56.3294 -60.5458 -179.888 58.1129 57.5499 179.1637 -64.0712 52.5252 171.3496 -65.0156 175.1073 -66.0682 57.5666 -64.3128 54.5117 178.1465 -53.608 -171.1819 67.9784 -176.9931 65.433 -55.4066 62.9364 -54.6375 -175.4771 178.9038 57.4723 -58.2328 -59.7752 178.7934 63.0883 59.4304 -62.001 -177.7061 -61.7027 176.3455 60.0392 177.3576 55.4058 -60.9005 54.4909 -67.4609 176.2328 61.5432 -177.9637 -58.4777 -175.0049 -54.5118 64.9742 -56.7186 63.7745 -176.7395 -174.4504 65.5011 -51.9799 61.7905 -58.2579 -175.7389 -57.3114 -177.3599 65.1591 -168.507 68.8212 -46.4558 -44.5153 -167.1871 77.536 74.4627 -48.209 -163.486 178.0063 55.8264 -60.1574 -60.0309 177.7892 61.8054 57.1584 -65.0215 178.9947 -45.5755 76.3274 -167.7233 74.3362 -163.7608 -47.8116 -167.6817 -45.7788 70.1705 -173.947 66.1941 -54.4122 -52.1986 -172.0575 67.3362 63.321 -56.5378 -177.1442 13.6314 -165.8258 135.8302 -43.627 -108.5332 72.0095 179.6471 57.57 -58.4882 -58.8102 179.1127 63.0545 57.772 -64.3051 179.6367 14.48 -165.3747 -107.6678 72.4774 136.7814 -43.0734 1.878 -178.2703 -178.6786 1.1731 179.6591 -58.149 57.5107 -57.9622 64.2297 179.8894 57.757 179.9489 -64.3914 59.827 -179.9512 -59.7681 -62.1469 58.0749 178.258 -178.3056 -58.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:19,16,18,10,15,17,12,14,13,11,9,8,7,3,5,4,6,2,1/CRV:6.3,8.3/rA:49OOCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s1s2s5;s2s3;s4;s5;s3;s5;s8;s9;s11;s12;s10;s13s14;s15;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334232 0.000000 2.434594 2.445106 0.000000 1.455121 2.836718 1.547548 0.000000 2.372965 2.375251 4.198985 3.726834 0.000000 1.432684 1.437668 2.880693 2.432604 1.538515 0.000000 2.802049 1.441222 1.538544 2.507072 3.706996 2.411528 0.000000 2.338322 4.176007 2.575313 1.532552 4.676822 3.683119 3.887644 0.000000 2.859669 3.748058 5.153492 4.250561 1.538416 2.523163 4.920289 4.907005 0.000000 3.804435 3.803174 1.536149 2.547036 5.687724 4.282741 2.536134 3.171989 6.576197 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6.219957 5.832717 8.005158 2.179172 7.151335 8.824279 1.110244 7.128061 8.489675 2.179676 2.803020 5.160373 4.770600 6.273711 6.284804 7.418289 7.043686 3.154718 2.574586 6.726449 5.180233 5.175575 6.225441 8.398470 8.368217 2.534094 3.095447 6.812506 7.431482 9.891665 1.776615 0.000000 6.006730 5.530171 3.549154 4.767817 7.722941 6.282497 4.111232 5.212913 8.732472 2.195253 8.346642 6.611338 10.131232 9.848002 7.412572 1.105220 10.574623 8.838037 9.798024 3.826128 4.918524 7.835019 6.325127 3.852082 4.236783 4.604612 5.463957 8.873597 8.511197 2.463443 2.551925 8.005402 8.212897 7.281373 6.672758 10.278542 10.910730 10.456076 7.005335 7.602932 0.000000 5.312622 4.213115 2.938022 4.367229 6.572134 5.209661 2.827952 5.281663 7.747321 2.213759 6.953856 6.684906 9.083875 8.458017 7.761913 1.104795 9.322079 9.149244 10.291062 3.306494 4.516411 6.733202 5.264082 2.300126 2.968697 5.018955 5.520356 7.870032 7.731265 3.102563 2.530712 6.507367 6.789955 7.117633 6.757996 9.305963 9.929140 8.961294 7.597007 7.932576 1.780430 0.000000 5.229341 4.583523 2.830096 4.278714 6.791371 5.511398 3.396769 4.770565 7.943165 2.199571 7.438767 6.300043 9.207688 8.883782 7.124353 1.106244 9.597884 8.622505 9.593577 2.630501 4.794113 6.691952 5.854915 2.962034 3.978164 4.449050 4.700640 8.279835 7.754116 2.566332 3.109494 6.978001 7.519727 6.787121 6.625183 9.220632 10.086507 9.478586 6.913780 7.086551 1.785923 1.786207 0.000000 6.218138 6.186036 8.273101 7.647124 3.975147 5.464807 7.599944 8.469311 3.534916 9.748960 3.528634 8.285453 2.247729 2.129115 9.387703 10.611452 1.099312 9.586119 10.859168 8.344915 7.825118 4.101799 5.786671 8.169855 7.817506 9.527177 8.447553 3.831778 4.401329 10.304494 9.866645 4.217102 4.118818 7.278039 8.540981 2.677942 2.510526 2.444461 10.365280 9.346492 11.659765 10.386338 10.651954 0.000000 5.557544 7.864709 6.701092 5.278185 7.326720 6.739629 7.760680 4.244461 6.598498 7.025998 8.736785 2.806991 7.590730 9.457071 2.178619 8.529414 9.009127 1.109438 2.181873 7.031433 5.151045 7.562130 6.648825 8.765691 7.764262 4.431649 4.780717 6.643527 5.580508 6.489977 6.918537 9.413086 8.788409 3.147196 2.576096 7.599514 7.488521 10.540416 2.532646 3.093674 8.878808 9.198585 8.858054 9.811754 0.000000 5.107751 7.508014 6.703461 5.257705 6.601979 6.327389 7.696374 4.243123 5.777470 7.366754 8.075485 2.800388 6.520246 8.615196 2.177170 8.834979 8.006675 1.109120 2.181876 6.827796 5.408949 6.654644 6.475501 8.684636 7.891109 4.781614 4.444588 6.055105 4.688180 6.905741 7.458208 8.760025 8.327956 2.588228 3.120502 6.334588 6.416689 9.713974 3.092537 2.532814 9.355656 9.475667 8.992055 8.727852 1.774489 0.000000 7.156531 9.443165 7.885041 6.717564 9.153748 8.525471 9.209558 5.311758 8.600797 8.004567 10.657136 4.285850 9.501034 11.411854 2.845789 9.339802 10.947881 2.198726 1.106623 7.957653 6.860228 9.150453 8.636065 10.079435 9.396552 5.209413 5.483937 8.849676 7.521141 7.186372 8.115442 11.195492 10.849032 4.824478 4.476519 9.277342 9.488222 12.505024 2.619060 3.166083 9.536371 10.209573 9.482259 11.734729 2.548877 3.108736 0.000000 7.467571 9.856094 8.691142 7.347387 9.118981 8.751765 9.860859 6.091620 8.298436 9.055296 10.598123 4.777628 8.981689 11.137805 3.540790 10.476565 10.485206 2.204430 1.105696 8.784129 7.447778 9.139253 8.849721 10.809413 10.025868 6.268825 6.258725 8.523795 7.213800 8.372697 9.123056 11.264145 10.820104 4.947950 4.934271 8.746362 8.784393 12.235835 3.820206 3.819473 10.799877 11.254571 10.629312 11.151079 2.529872 2.530059 1.787294 0.000000 6.810020 9.145496 7.886472 6.700637 8.579910 8.200433 9.154365 5.310088 7.983104 8.306681 10.117549 4.280676 8.663051 10.718942 2.844086 9.621047 10.132496 2.197639 1.106473 7.776673 7.056316 8.410230 8.501471 10.007928 9.501494 5.511638 5.191187 8.412894 6.879736 7.565963 8.582467 10.647771 10.476031 4.476660 4.811592 8.265243 8.660648 11.811201 3.166610 2.616625 9.984346 10.461016 9.608079 10.837741 3.108025 2.547463 1.785787 1.787294 0.000000 0.3297272 0.2100050 0.1311572 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= 241 241 241 241 241 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 75180 LenC2= 13180 LenP2D= 40629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.33D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -814.651596120866 -814.793523218679 -0.141927097813 -815.110427520222 -0.316904301543 -815.112027461910 -0.001599941688 -815.117136888746 -0.005109426836 -815.117264972823 -0.000128084077 -815.117274400606 -0.000009427784 -815.117470906736 -0.000196506129 -815.117471064167 -0.000000157431 -815.117471245287 -0.000000181120 -815.117471387673 -0.000000142386 -815.117471394929 -0.000000007256 -815.117471395449 -0.000000000520 -815.117471395534 -0.000000000085 -815.117471395540 -0.000000000006 -815.117471396 15 8.114742620072e+02 -4.919134476967e+03 1.781409528610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.71919048e-01 4.26092158e-01 4.71364595e-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 8 8 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 1 1 1 0.000042658 -0.021371592 -0.003340812 -0.023277216 0.003314778 -0.005507739 0.004136956 0.002592523 0.002876327 0.002076170 0.004023349 -0.013309826 0.002437560 0.002204524 0.008775065 -0.005151485 -0.003243025 -0.021178731 -0.001545866 0.007699894 -0.009403211 0.002935450 0.003547022 0.002451921 0.006234977 -0.003370017 -0.002675052 0.006395942 -0.003478099 0.000280574 0.002785286 0.008921414 -0.002434903 -0.000499983 -0.001046714 -0.004473282 0.007630865 -0.006779955 -0.000712819 -0.007453744 0.016338625 0.005229046 -0.002238474 -0.002240604 0.004765446 0.001989417 0.005957224 0.000052795 0.000692922 -0.018002804 -0.005407236 0.000831480 -0.001047120 -0.000365507 0.003200313 -0.004899656 0.001836931 0.000663875 -0.000981279 0.006465978 0.004081411 0.003646212 0.003004402 0.001620073 0.000891704 0.008906147 -0.002554118 -0.002314886 0.008291133 0.005127298 0.002647908 0.004249934 0.005207031 0.002472616 0.007170404 0.001611493 -0.001315278 0.001779289 -0.001467772 0.001977538 0.003916357 -0.001906385 0.000884636 0.002303427 -0.002023463 0.000536057 0.000202073 -0.001768539 0.002220902 0.000169102 -0.001222176 -0.000218615 0.001605710 0.000257578 -0.002463712 0.001846334 0.001226727 0.001105583 0.001613942 0.000263757 0.000268978 -0.001084402 0.001833795 0.001469885 0.001247053 0.000797955 -0.000970195 -0.000035809 -0.000507273 -0.000812580 -0.000740825 -0.008183350 -0.001720881 -0.000393652 0.001729084 0.001784036 0.000787631 -0.001333141 -0.001099685 -0.000720579 0.004277995 0.004056981 0.001595648 -0.005071452 0.003173590 0.001756474 0.000187978 -0.001737665 -0.005899581 -0.008155492 -0.001717302 -0.001914595 0.000243305 0.001452638 0.000614336 -0.001193798 0.000018863 -0.000605047 0.004595583 0.005125868 -0.000915235 0.003255110 -0.005453359 0.003084044 -0.002816318 -0.002048324 -0.005758678 0.023277216 0.005252228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.129500220820 -815.129513313046 -0.000013092226 -815.129513301918 0.000000011128 -815.129513331433 -0.000000029515 -815.129513333761 -0.000000002327 -815.129513334172 -0.000000000411 -815.129513334242 -0.000000000070 -815.129513334208 0.000000000034 -815.129513334 8 8.107632830377e+02 -4.892473919428e+03 1.768479012740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.759538 -18.758019 -9.982714 -9.947849 -9.940408 -9.904603 -9.901913 -9.893412 -9.890151 -9.889403 -9.887468 -9.885831 -9.885241 -9.885029 -9.884437 -9.883226 -9.882238 -9.881647 -9.876876 -0.963636 -0.899948 -0.756180 -0.739381 -0.718124 -0.690059 -0.676860 -0.658151 -0.652293 -0.624634 -0.598585 -0.574336 -0.548579 -0.542218 -0.524836 -0.514192 -0.511371 -0.506075 -0.458944 -0.444529 -0.437171 -0.428347 -0.416241 -0.408497 -0.394181 -0.392075 -0.382461 -0.375223 -0.370907 -0.368748 -0.363429 -0.351580 -0.347866 -0.340317 -0.336849 -0.331076 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0.27624 0.51244 0.27861 0.51597 0.28475 0.51374 0.30453 0.51352 0.29464 0.51075 0.26990 0.51312 0.26458 0.51021 0.27139 0.51608 0.28404 0.51426 0.29157 0.51404 0.28784 0.51099 0.28038 0.51139 0.27319 0.51095 0.27837 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 O O 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 H H H -0.275200 -0.234184 -0.052676 -0.004889 -0.097067 -0.032390 -0.392069 -0.469901 -0.462365 -0.415865 -0.479395 -0.363467 -0.449463 -0.207024 -0.353068 -0.713035 -0.192959 -0.359295 -0.697074 0.240945 0.177899 0.250753 0.175049 0.243186 0.176547 0.199148 0.212473 0.197410 0.234165 0.212815 0.198228 0.244352 0.201820 0.224860 0.179334 0.213674 0.208948 0.199276 0.181729 0.191838 0.219344 0.222301 0.218401 0.199875 0.194171 0.198118 0.208627 0.215424 0.210676 0.00000 7.46586621e-01 4.88155781e-01 5.42397581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8976 1.2408 1.3786 2.6535 -120.9129 -112.4805 -119.0662 4.3026 -1.0107 2.2231 -3.4264 5.0061 -1.5797 4.3026 -1.0107 2.2231 -42.3265 16.8480 0.1027 -13.3075 8.0419 2.7361 -6.6287 5.0981 -0.7313 -5.2368 -6761.1025 -4254.1612 -269.4949 107.4864 43.8532 110.7007 -1.8942 -0.2875 -2.2619 -1854.1520 -1212.6849 -774.9179 7.7358 14.1425 4.0089 0 -815.1295133 3.082E-9 1.055E-5 -2.5474273,3.7218821,-1.1744548,3.1988497,-0.7514543,1.652804 C01 [X(C17H30O2)] 0.7465866 0.4881558 0.5423976 @ 0.000036959 0.000003245 -0.000000969 0.000007444 -0.000023303 0.000009138 -0.000000840 -0.000011515 -0.000006125 -0.000003820 -0.000001490 0.000010267 0.000036368 -0.000005277 0.000005228 -0.000059074 0.000001712 0.000007285 -0.000003985 0.000026133 0.000020483 -0.000008968 0.000002093 -0.000009633 -0.000002987 0.000001309 -0.000002116 -0.000015671 -0.000006785 0.000011495 -0.000012119 -0.000004300 0.000014789 0.000001860 0.000001537 -0.000009055 -0.000005001 -0.000006629 -0.000006697 -0.000004696 -0.000002673 0.000000506 0.000003187 0.000001092 -0.000005200 -0.000021667 0.000027555 -0.000004991 0.000016570 -0.000014136 0.000002950 -0.000002550 0.000012043 -0.000007506 0.000015608 0.000008676 -0.000013801 -0.000007369 0.000014320 0.000002358 0.000002103 -0.000001596 -0.000002950 -0.000007466 -0.000003157 0.000000901 0.000002020 -0.000004883 -0.000004750 -0.000011087 -0.000005109 0.000006162 -0.000001382 -0.000006594 0.000003382 -0.000003461 0.000003673 -0.000001815 0.000002712 0.000006321 0.000001004 0.000007316 -0.000013123 -0.000000577 0.000004326 -0.000002613 0.000000114 0.000000489 0.000002129 0.000006806 0.000003017 -0.000000488 0.000004922 -0.000001455 -0.000006932 0.000003085 0.000003463 -0.000009838 0.000001920 0.000003909 0.000002611 -0.000003894 0.000005005 0.000007629 -0.000003061 0.000004692 -0.000005086 0.000001658 0.000007030 -0.000008530 -0.000001640 0.000002019 -0.000017095 0.000006302 0.000002313 0.000004899 -0.000006956 0.000001267 0.000010149 -0.000005150 -0.000015271 -0.000001522 0.000007731 -0.000007599 -0.000009439 0.000011372 -0.000009112 0.000000048 0.000012563 0.000004935 -0.000007121 -0.000001554 0.000007279 0.000004634 -0.000011671 0.000008112 0.000004178 -0.000008029 0.000002216 0.000006787 -0.000009374 0.000008308 0.000012149 -0.000016510 0.000005053 0.000014312 -0.000008395 236.1806999999999 AuxInfo=1/0/N:19,16,18,10,15,17,12,14,13,11,9,8,7,3,5,4,6,2,1/CRV:6.3,8.3/rA:49OOCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s1s2s5;s2s3;s4;s5;s3;s5;s8;s9;s11;s12;s10;s13s14;s15;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000241099 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,16,18,10,15,17,12,14,13,11,9,8,7,3,5,4,6,2,1/CRV:6.3,8.3/rA:49OOCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s1s2s5;s2s3;s4;s5;s3;s5;s8;s9;s11;s12;s10;s13s14;s15;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15581.inp" -scrdir="/scratch/" chk=000241099-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 000241099 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000530 0.000099 0.084919 0.024720 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.981064e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.1020927376 250 576 250 74 74 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 49 49 49 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 0 236.1806999999999 AuxInfo=1/0/N:19,16,18,10,15,17,12,14,13,11,9,8,7,3,5,4,6,2,1/CRV:6.3,8.3/rA:49OOCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s1s2s5;s2s3;s4;s5;s3;s5;s8;s9;s11;s12;s10;s13s14;s15;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402216 0.000000 2.486527 2.508038 0.000000 1.488900 2.898985 1.556404 0.000000 2.428536 2.432069 4.302151 3.778519 0.000000 1.457784 1.463812 2.896939 2.441072 1.529170 0.000000 2.844532 1.473409 1.548435 2.520168 3.751774 2.408085 0.000000 2.409233 4.289155 2.611328 1.535403 4.829298 3.740526 3.927295 0.000000 2.941940 3.816722 5.250003 4.303072 1.548926 2.542363 4.949673 5.069866 0.000000 3.873459 3.868141 1.551420 2.577387 5.775980 4.301837 2.550500 3.191086 6.644226 0.000000 3.807290 2.864015 5.211681 4.976381 1.549774 2.536939 4.235596 6.205808 2.544882 6.601183 0.000000 2.936462 5.207604 3.985163 2.572447 5.083476 4.265678 5.086981 1.545126 4.841152 4.575341 6.536647 0.000000 4.310122 4.978250 6.621196 5.744843 2.546993 3.906611 6.264995 6.393193 1.546456 8.075695 3.028375 6.078712 0.000000 4.969608 4.336207 6.642651 6.276219 2.543771 3.881518 5.740235 7.367192 2.871921 8.070475 1.517988 7.498938 2.531264 0.000000 4.327507 6.604929 5.185425 3.949251 6.427341 5.723743 6.447158 2.574193 6.088169 5.585592 7.931144 1.544411 7.151497 8.801171 0.000000 5.085752 4.465089 2.600261 3.975720 6.692546 5.290070 3.081614 4.608466 7.768816 1.546179 7.303227 6.062621 9.130310 8.796286 6.993136 0.000000 5.153340 5.123896 7.185726 6.567950 2.884266 4.366182 6.522616 7.441450 2.541013 8.654112 2.537430 7.328645 1.519070 1.359609 8.499392 9.532807 0.000000 5.315683 7.686785 6.529423 5.151366 7.113106 6.610676 7.663532 3.958589 6.446919 6.971458 8.597224 2.579118 7.349517 9.286653 1.545974 8.430532 8.797529 0.000000 6.705994 9.065971 7.762987 6.491877 8.523572 8.054317 9.002003 5.151763 7.860280 8.093849 10.033320 3.959115 8.647530 10.678600 2.577575 9.479555 10.123582 1.543940 0.000000 2.740307 2.768500 1.108898 2.168088 4.472091 3.299781 2.167146 2.799139 5.501286 2.188535 5.440752 4.256216 6.727563 6.793814 5.268675 2.848751 7.291526 6.687775 7.808817 0.000000 2.120073 3.283371 2.185214 1.118580 4.068625 2.675523 2.781379 2.185728 4.419311 2.787736 5.118087 2.786914 5.947097 6.426038 4.244772 4.244042 6.745551 5.261345 6.676674 3.087517 0.000000 2.605473 2.666959 4.402765 4.009804 1.108185 2.130484 4.021183 4.869252 2.172196 5.946529 2.175601 5.227533 2.747881 2.901104 6.425075 6.773356 3.107199 7.188124 8.496717 4.291938 4.563555 0.000000 2.102432 2.102682 3.221427 2.649307 2.211636 1.121553 2.621678 4.025591 2.815694 4.364310 2.861310 4.394498 4.277130 4.185572 5.927680 5.424173 4.704630 6.706117 8.210989 3.918161 2.390712 3.092356 0.000000 3.817201 2.053940 2.208468 3.495197 4.485209 3.325049 1.100882 4.778412 5.823905 2.863790 4.743770 6.054738 7.030920 6.222972 7.339576 2.801748 7.128819 8.626192 9.911210 2.492461 3.822560 4.619600 3.610437 0.000000 3.285282 2.122964 2.189222 2.819411 4.085737 2.691303 1.115783 4.290026 5.113882 2.752157 4.417336 5.280596 6.508315 5.925737 6.712694 3.367907 6.740844 7.825949 9.222524 3.091699 2.616928 4.610394 2.412776 1.804245 0.000000 3.381644 4.948656 2.824657 2.168832 5.806094 4.584772 4.275672 1.107341 6.103148 2.820615 7.105814 2.177101 7.467574 8.340934 2.815907 4.207913 8.484707 4.251608 5.283030 3.082758 2.560928 5.879866 4.744661 5.019551 4.543422 0.000000 2.618649 4.395782 2.849552 2.154909 4.902756 3.999250 4.188717 1.108485 5.250003 3.593982 6.319561 2.184056 6.417074 7.416437 2.801097 4.797773 7.453801 4.248686 5.267049 2.586252 3.088273 4.689100 4.548999 4.899818 4.794522 1.783292 0.000000 3.402160 4.134342 5.536549 4.545215 2.178505 2.823402 5.124115 5.417983 1.109788 6.800446 2.758307 5.095806 2.179311 3.103432 6.418975 7.962076 2.903617 6.676578 8.149834 5.983974 4.382546 3.085846 2.641248 6.045516 5.044326 6.366078 5.799860 0.000000 2.541058 4.101375 5.010276 3.845350 2.187675 2.729218 5.044270 4.320436 1.104515 6.353899 3.504028 3.900803 2.193473 3.933616 5.053995 7.597802 3.487710 5.369915 6.764640 5.221441 4.033067 2.540452 3.056028 5.992920 5.263037 5.380373 4.490271 1.785053 0.000000 4.183257 4.676077 2.179359 2.790095 6.347978 4.921561 3.503098 2.822452 7.070823 1.106322 7.344174 4.197387 8.489008 8.762770 4.951708 2.167278 9.217685 6.387753 7.372424 2.524756 3.098215 6.436616 5.041258 3.865490 3.763419 2.143077 3.180303 7.283063 6.617374 0.000000 4.140919 4.154562 2.184969 2.800734 5.951047 4.423881 2.810272 3.541479 6.698796 1.110681 6.691794 4.686225 8.197873 8.168277 5.786626 2.183503 8.767863 7.039176 8.230086 3.101343 2.547312 6.314005 4.199111 3.262155 2.550302 3.132282 4.210357 6.672665 6.447540 1.773632 0.000000 4.130875 2.592758 5.086939 5.177866 2.183140 2.850954 3.966257 6.459491 3.491413 6.453150 1.105630 7.020401 3.936044 2.165863 8.401927 6.936310 3.329691 9.216915 10.622131 5.199609 5.437496 2.429343 3.331897 4.229252 4.293041 7.297123 6.472571 3.810957 4.338453 7.261616 6.648797 0.000000 4.075651 3.031292 5.273800 5.033982 2.192862 2.682563 4.167143 6.376161 2.938557 6.513377 1.112622 6.679130 3.640912 2.162439 8.152326 7.227488 3.182309 8.786503 10.278547 5.710779 4.939223 3.084641 2.554803 4.716465 4.063747 7.189357 6.667705 2.721551 3.887674 7.326740 6.425618 1.764750 0.000000 2.538930 4.934721 4.257586 2.776781 4.339158 3.810718 5.130661 2.170280 3.910840 5.151625 5.832823 1.106402 5.049160 6.649919 2.184270 6.605508 6.360027 2.821808 4.258387 4.463435 3.058855 4.462264 4.036054 6.130343 5.373730 3.084005 2.536683 4.257201 2.899035 4.943976 5.291706 6.405531 6.064321 0.000000 3.355093 5.468241 4.265472 2.821777 5.376367 4.462702 5.235462 2.181335 5.037253 4.664503 6.717159 1.110862 6.363631 7.705865 2.179815 6.205846 7.577242 2.806016 4.248034 4.782918 2.576055 5.729525 4.305950 6.255591 5.191687 2.518532 3.098915 5.047927 4.181703 4.358839 4.509130 7.275060 6.679633 1.777326 0.000000 4.419924 5.246333 6.740270 5.891860 2.931100 4.269534 6.542445 6.355902 2.190000 8.236080 3.628058 6.064686 1.111084 3.168797 6.978070 9.265294 2.160483 7.202074 8.386955 6.672481 6.277223 2.700118 4.857737 7.260891 6.949281 7.458991 6.198195 3.087476 2.449989 8.559776 8.492489 4.342793 4.430829 5.006205 6.527451 0.000000 5.018717 5.911635 7.409217 6.381004 3.499967 4.719648 7.120097 6.918762 2.188425 8.803193 3.943515 6.371156 1.108610 3.325157 7.354744 9.948531 2.160943 7.321797 8.584067 7.586298 6.466601 3.805108 4.916203 7.951949 7.261622 7.978795 7.024268 2.440227 2.602099 9.164599 8.841809 4.927114 4.366850 5.313795 6.556484 1.769327 0.000000 5.945543 4.990671 7.415550 7.194566 3.534963 4.762972 6.367065 8.354161 3.962624 8.805114 2.240482 8.555560 3.524586 1.099364 9.876549 9.401958 2.128560 10.382511 11.777125 7.558063 7.324146 3.828571 5.015508 6.712251 6.522149 9.298128 8.393097 4.096867 5.031581 9.566948 8.893142 2.512862 2.669702 7.730533 8.743557 4.107456 4.213938 0.000000 4.946675 7.064525 5.305528 4.249539 7.204067 6.324366 6.679900 2.804728 6.988034 5.393253 8.670405 2.184954 8.138548 9.646822 1.110915 6.743234 9.440174 2.179331 2.803873 5.425214 4.473093 7.228259 6.461011 7.510917 6.898689 2.590600 3.117764 7.259156 5.998769 4.603509 5.564447 9.076188 8.824814 3.101259 2.542289 8.001941 8.373795 10.703274 0.000000 4.437313 6.667078 5.310805 4.226576 6.467055 5.885069 6.607346 2.805272 6.219957 5.832716 8.005159 2.179172 7.151336 8.824279 1.110244 7.128061 8.489675 2.179676 2.803020 5.160373 4.770601 6.273712 6.284804 7.418289 7.043686 3.154718 2.574585 6.726449 5.180234 5.175574 6.225441 8.398471 8.368217 2.534094 3.095447 6.812507 7.431483 9.891666 1.776615 0.000000 6.006729 5.530172 3.549154 4.767817 7.722941 6.282497 4.111233 5.212914 8.732472 2.195254 8.346642 6.611337 10.131232 9.848002 7.412572 1.105220 10.574623 8.838037 9.798024 3.826127 4.918524 7.835019 6.325127 3.852082 4.236783 4.604612 5.463958 8.873597 8.511197 2.463443 2.551925 8.005402 8.212897 7.281373 6.672757 10.278542 10.910730 10.456076 7.005334 7.602931 0.000000 5.312621 4.213116 2.938021 4.367228 6.572133 5.209661 2.827952 5.281663 7.747321 2.213759 6.953856 6.684905 9.083875 8.458017 7.761912 1.104794 9.322078 9.149243 10.291062 3.306493 4.516410 6.733201 5.264082 2.300126 2.968697 5.018955 5.520356 7.870032 7.731264 3.102563 2.530711 6.507367 6.789955 7.117632 6.757996 9.305962 9.929140 8.961295 7.597006 7.932575 1.780430 0.000000 5.229340 4.583523 2.830096 4.278714 6.791371 5.511397 3.396769 4.770565 7.943164 2.199571 7.438767 6.300042 9.207688 8.883782 7.124353 1.106244 9.597884 8.622505 9.593576 2.630500 4.794112 6.691952 5.854915 2.962034 3.978164 4.449049 4.700640 8.279835 7.754115 2.566332 3.109494 6.978001 7.519727 6.787121 6.625182 9.220632 10.086507 9.478586 6.913779 7.086551 1.785923 1.786207 0.000000 6.218139 6.186036 8.273101 7.647124 3.975148 5.464807 7.599944 8.469311 3.534917 9.748960 3.528634 8.285454 2.247729 2.129114 9.387703 10.611452 1.099312 9.586119 10.859169 8.344915 7.825118 4.101799 5.786671 8.169855 7.817506 9.527177 8.447554 3.831779 4.401330 10.304494 9.866646 4.217102 4.118818 7.278039 8.540981 2.677942 2.510527 2.444461 10.365280 9.346493 11.659765 10.386338 10.651954 0.000000 5.557544 7.864709 6.701092 5.278185 7.326720 6.739629 7.760680 4.244461 6.598498 7.025997 8.736786 2.806992 7.590730 9.457071 2.178619 8.529414 9.009127 1.109439 2.181873 7.031434 5.151045 7.562130 6.648825 8.765691 7.764261 4.431649 4.780716 6.643527 5.580507 6.489977 6.918537 9.413086 8.788409 3.147196 2.576096 7.599514 7.488521 10.540417 2.532646 3.093675 8.878808 9.198585 8.858053 9.811755 0.000000 5.107750 7.508014 6.703461 5.257705 6.601979 6.327388 7.696374 4.243122 5.777470 7.366753 8.075485 2.800388 6.520247 8.615196 2.177170 8.834979 8.006675 1.109120 2.181877 6.827796 5.408949 6.654644 6.475501 8.684636 7.891109 4.781614 4.444588 6.055104 4.688180 6.905740 7.458208 8.760025 8.327956 2.588228 3.120502 6.334588 6.416689 9.713975 3.092537 2.532815 9.355656 9.475666 8.992054 8.727852 1.774489 0.000000 7.156531 9.443165 7.885041 6.717564 9.153747 8.525471 9.209558 5.311758 8.600797 8.004566 10.657136 4.285849 9.501034 11.411854 2.845789 9.339802 10.947881 2.198725 1.106623 7.957654 6.860229 9.150454 8.636065 10.079435 9.396551 5.209413 5.483936 8.849676 7.521140 7.186371 8.115441 11.195492 10.849032 4.824478 4.476519 9.277343 9.488222 12.505025 2.619060 3.166083 9.536371 10.209572 9.482258 11.734730 2.548877 3.108736 0.000000 7.467571 9.856094 8.691141 7.347387 9.118981 8.751765 9.860859 6.091620 8.298436 9.055295 10.598124 4.777629 8.981689 11.137805 3.540790 10.476565 10.485206 2.204430 1.105697 8.784129 7.447778 9.139254 8.849721 10.809413 10.025868 6.268826 6.258725 8.523794 7.213800 8.372697 9.123056 11.264145 10.820104 4.947950 4.934271 8.746362 8.784393 12.235835 3.820206 3.819473 10.799877 11.254570 10.629312 11.151079 2.529872 2.530059 1.787295 0.000000 6.810020 9.145496 7.886472 6.700637 8.579910 8.200433 9.154365 5.310088 7.983105 8.306681 10.117549 4.280676 8.663051 10.718942 2.844086 9.621048 10.132496 2.197639 1.106473 7.776674 7.056317 8.410231 8.501472 10.007928 9.501494 5.511638 5.191187 8.412893 6.879736 7.565963 8.582467 10.647771 10.476031 4.476660 4.811592 8.265243 8.660649 11.811201 3.166611 2.616626 9.984346 10.461015 9.608079 10.837741 3.108026 2.547464 1.785787 1.787295 0.000000 C17H30O2 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 0 236.1806999999999 AuxInfo=1/0/N:19,16,18,10,15,17,12,14,13,11,9,8,7,3,5,4,6,2,1/CRV:6.3,8.3/rA:49OOCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s1s2s5;s2s3;s4;s5;s3;s5;s8;s9;s11;s12;s10;s13s14;s15;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297272 0.2100050 0.1311572 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= 75180 LenC2= 13180 LenP2D= 40629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.33D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -814.691201564811 -814.825187660577 -0.133986095766 -815.121993360590 -0.296805700013 -815.123354371621 -0.001361011030 -815.129527580281 -0.006173208661 -815.129686601700 -0.000159021418 -815.129696896385 -0.000010294685 -815.129631170377 0.000065726008 -815.129631388631 -0.000000218254 -815.129631484168 -0.000000095537 -815.129631679851 -0.000000195682 -815.129631690200 -0.000000010350 -815.129631690802 -0.000000000601 -815.129631690865 -0.000000000063 -815.129631690866 -0.000000000001 -815.129631691 15 8.107627821539e+02 -4.892473138283e+03 1.768478631701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327072. IVT= 209572 IEndB= 209572 NGot= 939524096 MDV= 447103525 LenX= 447103525 LenY= 447040584 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= 31375 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500131666. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.07D+02 7.47D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 4.32D+01 2.37D+00. 147 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.09D-01 3.67D-02. 147 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.62D-05 2.75D-04. 61 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 9.55D-10 2.52D-06. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 5.80D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 652 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.564 1.318 214.495 -0.679 2.772 139.215 287.374 -7.188 322.032 0.304 11.276 254.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4356S 2018-01-21T16:44:47.000+01:00 -18.75953 -18.75803 -9.98271 -9.94786 -9.94042 -9.90462 -9.90192 -9.89341 -9.89017 -9.88940 -9.88747 -9.88583 -9.88524 -9.88504 -9.88443 -9.88324 -9.88225 -9.88165 -9.87688 -0.96364 -0.89995 -0.75618 -0.73939 -0.71814 -0.69006 -0.67686 -0.65815 -0.65230 -0.62464 -0.59859 -0.57434 -0.54858 -0.54222 -0.52484 -0.51419 -0.51137 -0.50608 -0.45895 -0.44453 -0.43718 -0.42835 -0.41625 -0.40850 -0.39418 -0.39208 -0.38246 -0.37523 -0.37091 -0.36875 -0.36343 -0.35158 -0.34787 -0.34032 -0.33685 -0.33108 -0.32549 -0.32330 -0.32068 -0.31895 -0.30628 -0.30167 -0.28977 -0.28586 -0.28018 -0.27865 -0.27495 -0.26977 -0.26831 -0.26348 -0.25655 -0.25332 -0.21454 -0.20273 -0.19780 -0.00215 0.05709 0.06449 0.07952 0.08671 0.09311 0.09739 0.10011 0.10731 0.11405 0.12081 0.12192 0.12517 0.12991 0.13195 0.13584 0.14015 0.14297 0.14407 0.14782 0.15435 0.15743 0.16003 0.16138 0.16742 0.17378 0.17766 0.17929 0.18209 0.18211 0.18537 0.18606 0.19240 0.19680 0.20006 0.20838 0.21372 0.21569 0.21884 0.22135 0.22316 0.22587 0.22908 0.23422 0.24364 0.25379 0.25884 0.26843 0.27180 0.27672 0.27893 0.28239 0.29200 0.29674 0.30420 0.31217 0.31658 0.31871 0.32335 0.33072 0.33292 0.33705 0.34152 0.34448 0.34846 0.35206 0.36329 0.36886 0.37691 0.38341 0.38645 0.40180 0.40501 0.41224 0.41519 0.41794 0.43128 0.43525 0.44041 0.45711 0.46110 0.46388 0.47135 0.48205 0.48793 0.50000 0.51172 0.52160 0.52676 0.53253 0.53663 0.55559 0.56514 0.57793 0.59552 0.60082 0.62654 0.65177 0.65996 0.68161 0.68868 0.73464 0.77690 0.82772 0.84568 0.86991 0.87402 0.88587 0.89043 0.90029 0.91209 0.92645 0.93341 0.94202 0.96074 0.97666 0.98082 0.99157 1.00037 1.00544 1.01091 1.02293 1.02964 1.05358 1.06577 1.07217 1.08566 1.08625 1.09142 1.10426 1.10499 1.11580 1.12555 1.13620 1.14447 1.15758 1.17183 1.18418 1.19491 1.20458 1.21287 1.22340 1.23754 1.26078 1.26402 1.28903 1.31154 1.34344 1.38235 1.38680 1.39104 1.40757 1.50981 1.53393 1.56830 1.79301 1.84256 22.41008 22.47280 22.52435 22.53949 22.58251 22.59051 22.60195 22.62189 22.62964 22.65014 22.66394 22.67797 22.67963 22.68483 22.69515 22.71014 22.73701 41.56757 41.59238 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 O O 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 H H H -0.275087 -0.234130 -0.053017 -0.004976 -0.097002 -0.032501 -0.392160 -0.470002 -0.462462 -0.415617 -0.479240 -0.363505 -0.449384 -0.207046 -0.353143 -0.713119 -0.193025 -0.359324 -0.697035 0.241029 0.177948 0.250727 0.175075 0.243210 0.176583 0.199198 0.212522 0.197449 0.234150 0.212793 0.198211 0.244310 0.201781 0.224877 0.179382 0.213678 0.208943 0.199273 0.181755 0.191866 0.219354 0.222315 0.218416 0.199888 0.194193 0.198132 0.208626 0.215413 0.210677 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 O O C C C C C C C C C C C C C C C C C -0.275087 -0.234130 0.188012 0.172972 0.153725 0.142574 0.027632 -0.058282 -0.030863 -0.004613 -0.033148 0.040755 -0.026763 -0.007773 0.020477 -0.053034 0.006863 0.033001 -0.062319 0.00000 7.16702460e-01 5.29875444e-01 5.43523794e-01 2.05563705e+02 1.31841231e+00 2.14495249e+02 -6.78965297e-01 2.77160594e+00 1.39214654e+02 -6.2245 0.0005 0.0007 0.0008 8.7192 11.4363 29.7214 30.3628 39.5395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6830 30.3362 39.5348 43.7746 61.7353 74.1018 93.9605 105.6733 112.8447 122.8326 149.9318 166.1819 179.8401 193.5689 209.6773 226.7719 236.6051 248.3635 268.5024 315.8622 349.9840 375.4168 385.8416 403.4283 414.1425 462.3409 480.0400 496.6652 507.4699 528.5551 559.8920 639.3168 661.3312 723.6847 744.8589 745.7419 762.6126 809.3797 825.5311 861.0551 870.3503 885.8956 894.5632 897.5306 914.9505 923.1673 925.9382 948.0561 964.2330 973.5569 974.0690 978.3741 1005.6687 1022.5517 1038.8690 1051.3635 1061.2303 1066.5885 1068.8391 1082.9894 1096.4816 1101.5865 1111.6492 1123.0197 1129.3414 1133.2808 1145.6906 1158.5316 1193.8867 1197.9098 1213.4379 1219.6621 1235.8063 1242.4190 1244.3560 1261.4318 1270.9560 1282.0947 1286.4338 1289.6154 1294.5137 1297.4869 1302.3288 1311.4207 1329.7532 1331.1425 1332.2769 1337.3685 1347.1207 1351.9624 1355.6281 1359.4777 1366.5178 1379.4648 1385.2032 1389.0234 1393.0359 1447.6363 1455.7594 1458.0469 1459.7844 1463.6583 1469.0428 1470.9916 1474.1118 1476.5333 1479.6960 1480.2667 1487.5752 1489.6377 1675.2181 2852.5299 2888.4062 2912.1623 2943.0197 2949.5910 2954.0055 2960.1420 2964.9213 2967.2909 2969.3739 2970.9916 2979.3087 2980.1619 2992.3139 2993.9935 3001.8782 3008.6546 3018.5940 3029.0121 3031.9882 3036.1398 3055.0480 3058.1597 3067.8722 3069.8031 3073.0517 3077.9049 3087.7861 3088.8934 3121.8813 3.0153 3.8124 1.5416 3.6210 2.9854 2.5500 3.1768 2.5060 2.8286 1.7880 2.9791 3.4613 2.1316 2.4530 1.9345 1.1266 3.1059 1.9052 3.3842 2.9534 3.0425 2.3462 2.7361 1.9470 3.3415 4.8705 3.9380 4.1296 2.9502 3.3255 3.6915 3.0263 1.3633 1.0818 1.8924 1.2418 1.2492 1.6324 1.9461 2.4828 1.9113 2.1794 2.1290 3.1864 1.9469 1.6638 2.1886 3.2289 1.6279 2.2398 1.2978 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