Gaussian 09 GINC-KIMIK2033 CBGUSER 000156009 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:18,12,19,16,15,13,11,10,8,7,6,5,4,9,14,3,17,2,1/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s3;s8;s10;s3;s11;s9;s13;s15;s1s2s14;s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14281.inp" -scrdir="/scratch/" chk=000156009.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156009 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 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 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 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 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 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 R52 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 17 19 17 4 9 12 20 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 14 31 32 11 33 34 13 35 36 37 38 39 15 40 41 17 42 43 16 44 45 18 46 47 48 49 50 51 52 53 1.3664 1.4314 1.2233 1.5415 1.5425 1.5325 1.0986 1.5314 1.0974 1.0974 1.5307 1.0948 1.0957 1.5304 1.0969 1.0968 1.5301 1.0965 1.0967 1.5314 1.0969 1.097 1.5304 1.0989 1.0974 1.5322 1.0973 1.0974 1.5326 1.0974 1.0974 1.0954 1.0951 1.0943 1.5308 1.097 1.0966 1.513 1.0942 1.0956 1.531 1.097 1.097 1.5209 1.0966 1.0965 1.0945 1.0946 1.0944 1.0941 1.0941 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 17 4 4 4 9 9 12 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 10 10 29 3 3 3 14 14 31 8 8 8 11 11 33 10 10 10 13 13 35 3 3 3 37 37 38 11 11 11 15 15 40 9 9 9 17 17 42 13 13 13 16 16 44 15 15 15 18 18 46 1 1 2 16 16 16 48 48 49 1 1 1 51 51 52 1 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 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 19 9 12 20 12 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 16 44 45 44 45 45 18 46 47 46 47 47 2 14 14 48 49 50 49 50 50 51 52 53 52 53 53 115.4893 114.3569 109.6948 106.8524 111.3621 107.5534 106.6066 113.5807 108.8484 109.5993 108.6488 109.9262 105.9439 111.2012 110.8153 110.0716 108.5208 108.8892 107.232 111.3225 109.6797 109.4563 109.4212 109.6886 107.1802 111.194 109.7456 109.6354 109.5761 109.4155 107.1865 113.3907 109.411 109.2773 108.8218 108.962 106.7636 115.1811 107.9226 110.1994 108.226 109.6921 105.1003 115.7644 108.8647 108.5516 108.55 108.3961 106.3113 115.8966 108.5702 108.3413 108.4885 108.8396 106.2909 110.3576 111.1508 111.8255 107.5169 107.5418 108.2759 113.3624 108.7691 109.2105 109.1305 109.3757 106.7806 111.7748 110.6167 109.4078 107.7913 108.1658 109.008 113.2557 109.3467 109.0138 108.9258 109.3307 106.7628 113.6245 109.2772 109.314 108.6497 108.9329 106.8182 125.857 108.8558 125.2871 110.8845 110.8483 110.3592 108.2936 108.1693 108.1891 110.2437 110.2425 108.1221 110.7213 108.7192 108.7244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 9 9 9 12 12 12 20 20 20 4 4 4 12 12 12 20 20 20 4 4 4 9 9 9 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 40 40 40 41 41 41 9 9 42 42 43 43 13 13 13 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 1 1 1 1 1 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 19 19 19 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 14 51 52 53 5 21 22 5 21 22 5 21 22 14 31 32 14 31 32 14 31 32 37 38 39 37 38 39 37 38 39 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 11 33 34 11 33 34 11 33 34 17 42 43 17 42 43 17 42 43 13 35 36 13 35 36 13 35 36 15 40 41 15 40 41 15 40 41 16 44 45 16 44 45 16 44 45 1 2 1 2 1 2 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 50 -0.0021 179.8896 -61.2727 61.2711 -179.9979 -49.3593 71.8171 -172.7366 76.5669 -162.2568 -46.8105 -168.2441 -47.0677 68.3785 -58.2905 -179.308 66.4411 176.6591 55.6416 -58.6093 60.1978 -60.8198 -175.0707 173.0706 53.8756 -67.2658 -59.3135 -178.5085 60.3501 57.725 -61.47 177.3886 -176.1736 63.0314 -55.4145 62.5383 -58.2567 -176.7027 -52.9751 -173.7701 67.784 178.4401 57.1957 -60.1298 -59.4246 179.331 62.0055 56.9879 -64.2566 178.418 178.6421 -59.9585 57.5185 -59.9626 61.4368 178.9138 57.3475 178.7469 -63.7762 -179.0314 -57.3554 59.2096 59.4702 -178.8538 -62.2888 -57.779 63.897 -179.538 -179.1325 58.3052 -57.0187 58.8627 -63.6996 -179.0235 -57.1975 -179.7598 64.9163 -176.6724 63.207 -56.8917 -55.8201 -175.9407 63.9606 58.3318 -61.7888 178.1125 177.0262 54.6835 -60.3493 -60.2451 177.4121 62.3793 54.8297 -67.513 177.4542 177.8528 56.2633 -59.9244 -59.7612 178.6493 62.4616 55.4915 -66.098 177.7143 -176.3084 -54.637 61.7417 -54.9214 66.7499 -176.8714 61.5608 -176.7679 -60.3891 178.8979 -1.2097 -59.3396 120.5528 58.3896 -121.7179 -177.0638 -55.5473 61.0283 61.0293 -177.4542 -60.8786 -55.2912 66.2253 -177.1991 60.2182 -60.1001 -179.9416 -61.6475 178.0341 58.1926 -177.6625 62.0191 -57.8224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 318 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 53 53 53 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= 16653 NPrTT= 81504 LenC2= 12055 LenP2D= 36509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.08D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00185 0.00199 0.00275 0.00310 0.00332 0.00348 0.00352 0.00355 0.00360 0.00381 0.00386 0.00456 0.00506 0.00590 0.01246 0.02221 0.03270 0.03355 0.03430 0.03440 0.03442 0.03444 0.03450 0.03465 0.03527 0.03540 0.03577 0.03711 0.03845 0.04255 0.04522 0.04724 0.04786 0.04792 0.04796 0.04806 0.04807 0.04812 0.04826 0.04837 0.04868 0.04912 0.05021 0.05156 0.05454 0.05513 0.05543 0.05615 0.08278 0.08415 0.08429 0.08440 0.08448 0.08459 0.08464 0.08479 0.08485 0.08531 0.08950 0.09195 0.10298 0.10751 0.12176 0.12232 0.12261 0.12283 0.12289 0.12296 0.12305 0.12317 0.12344 0.12405 0.12605 0.13194 0.15169 0.15844 0.15985 0.16002 0.16005 0.16038 0.16063 0.16066 0.16298 0.17173 0.17709 0.21128 0.21610 0.21875 0.21901 0.21910 0.21921 0.21945 0.22063 0.22175 0.22360 0.22669 0.24156 0.24461 0.25553 0.26888 0.28507 0.28900 0.29133 0.29205 0.29254 0.29289 0.29314 0.29379 0.29398 0.29402 0.29666 0.29782 0.30530 0.30784 0.30959 0.33754 0.33871 0.33885 0.33948 0.33972 0.33981 0.33983 0.34008 0.34013 0.34017 0.34022 0.34026 0.34028 0.34035 0.34038 0.34051 0.34058 0.34064 0.34072 0.34084 0.34165 0.34177 0.34203 0.34262 0.34263 0.34297 0.34301 0.34336 0.34341 0.34375 0.34385 0.34419 0.34718 0.35294 0.39548 0.49898 0.91468 RFO step: Lambda=-2.00456947D-08. 1 2 3 0.00175309 0.00000103 0.00000000 0.00000069 0.00000004 0.00000004 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 R52 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 A99 A100 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 2.64943 2.80307 2.36583 2.94254 2.93389 2.92564 2.10334 2.92400 2.09709 2.09789 2.92175 2.09629 2.09448 2.92028 2.09856 2.09849 2.92058 2.09798 2.09812 2.92017 2.09811 2.09837 2.91503 2.09104 2.09286 2.92052 2.09817 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2.09837 2.91505 2.09104 2.09286 2.92050 2.09818 2.09813 2.92034 2.09833 2.09818 2.08994 2.09058 2.08988 2.92057 2.09831 2.09826 2.87280 2.08613 2.09821 2.92120 2.09829 2.09838 2.91799 2.09636 2.09634 2.09110 2.09101 2.08948 2.08448 2.08466 2.07684 2.01755 1.98485 1.95352 1.85775 1.92043 1.86731 1.87342 2.02473 1.90794 1.88690 1.89612 1.89335 1.84664 1.96178 1.92184 1.91684 1.90141 1.90213 1.85673 1.98071 1.90529 1.90730 1.90562 1.90783 1.85274 1.97638 1.90593 1.90870 1.90720 1.90776 1.85386 1.98037 1.90680 1.90596 1.90717 1.90589 1.85336 1.98245 1.90433 1.91868 1.89268 1.91174 1.84901 1.97742 1.90795 1.90650 1.90732 1.90690 1.85367 1.97968 1.90639 1.90692 1.90633 1.90698 1.85329 1.93592 1.94045 1.94429 1.88377 1.87480 1.88184 1.97857 1.90741 1.90666 1.90688 1.90665 1.85350 1.97084 1.96237 1.91542 1.89048 1.86847 1.85006 1.97858 1.90820 1.90788 1.90592 1.90579 1.85330 1.97264 1.90468 1.90485 1.91190 1.91204 1.85394 2.13832 1.92731 2.21738 1.93677 1.93686 1.94729 1.87754 1.88130 1.88127 1.92494 1.92600 1.82902 1.90286 1.93981 1.94063 0.02553 -3.09712 -1.08012 1.02336 3.11396 -1.08070 1.06992 3.07229 1.10915 -3.02342 -1.02105 -3.13225 -0.98163 1.02074 -1.02505 -3.13871 1.12384 3.05080 0.93713 -1.08350 1.02096 -1.09271 -3.11334 3.00910 0.91284 -1.18661 -1.04923 3.13769 1.03825 0.97677 -1.11949 3.06425 -3.14096 1.01885 -1.02021 0.98544 -1.13793 3.10620 -1.01418 -3.13755 1.10658 3.10974 0.97996 -1.03935 -1.03847 3.11493 1.09562 0.98061 -1.14917 3.11471 3.13502 -1.01883 1.00296 -1.01857 1.11077 3.13256 1.00122 3.13055 -1.13085 3.12036 -1.03018 0.98997 0.99173 3.12437 -1.13866 -1.03024 1.10240 3.12256 3.13920 1.00754 -1.01391 1.00676 -1.12490 3.13683 -1.01355 3.13797 1.11652 -2.92027 1.21725 -0.83725 -0.80008 -2.94576 1.28293 1.21023 -0.93545 -2.98994 3.13072 0.99992 -1.02044 -1.02045 3.13193 1.11157 1.00087 -1.12993 3.13290 3.14127 1.00977 -1.01127 -1.01109 3.14060 1.11955 1.00928 -1.12222 3.13992 3.13697 -1.01539 1.00653 -1.01443 1.11640 3.13832 1.00632 3.13715 -1.12412 -2.78779 0.37381 -0.60262 2.55898 1.38545 -1.73613 3.14147 -1.00980 1.00925 1.00938 3.14129 -1.12285 -1.01011 1.12180 3.14085 1.04228 -1.04432 3.14056 -1.08559 3.11100 1.01270 -3.11272 1.08387 -1.01443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.010110 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.904376e-08 Optimization completed on the basis of negligible forces. -- 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 R52 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 17 19 17 4 9 12 20 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 14 31 32 11 33 34 13 35 36 37 38 39 15 40 41 17 42 43 16 44 45 18 46 47 48 49 50 51 52 53 1.402 1.4833 1.2519 1.5571 1.5525 1.5482 1.113 1.5473 1.1097 1.1102 1.5461 1.1093 1.1083 1.5453 1.1105 1.1105 1.5455 1.1102 1.1103 1.5453 1.1103 1.1104 1.5426 1.1065 1.1075 1.5455 1.1103 1.1103 1.5454 1.1104 1.1103 1.1059 1.1063 1.1059 1.5455 1.1104 1.1103 1.5202 1.1039 1.1104 1.5458 1.1104 1.1104 1.5441 1.1093 1.1093 1.1066 1.1065 1.1057 1.1031 1.1032 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 17 4 4 4 9 9 12 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 10 10 29 3 3 3 14 14 31 8 8 8 11 11 33 10 10 10 13 13 35 3 3 3 37 37 38 11 11 11 15 15 40 9 9 9 17 17 42 13 13 13 16 16 44 15 15 15 18 18 46 1 1 2 16 16 16 48 48 49 1 1 1 51 51 52 1 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 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 19 9 12 20 12 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 16 44 45 44 45 45 18 46 47 46 47 47 2 14 14 48 49 50 49 50 50 51 52 53 52 53 53 115.5978 113.7217 111.9324 106.4388 110.0367 106.99 107.3334 116.013 109.3176 108.1137 108.6382 108.4794 105.7997 112.3976 110.1157 109.8278 108.9406 108.987 106.3831 113.491 109.1646 109.2788 109.1794 109.3116 106.1542 113.2324 109.2009 109.3635 109.2769 109.307 106.2197 113.4704 109.251 109.2026 109.2733 109.1947 106.1916 113.5835 109.1147 109.9323 108.4371 109.5386 105.9395 113.293 109.3208 109.2318 109.2825 109.2578 106.2102 113.4286 109.2259 109.2585 109.2218 109.2637 106.1876 110.9195 111.1783 111.4033 107.9329 107.4162 107.8207 113.3622 109.2882 109.2405 109.2575 109.2435 106.1992 112.9296 112.4375 109.7437 108.3134 107.0535 105.9953 113.3648 109.3333 109.3128 109.2008 109.191 106.1873 113.0223 109.1291 109.14 109.5446 109.5522 106.2244 122.5181 110.422 127.0497 110.9688 110.9737 111.5724 107.5746 107.7905 107.7884 110.2873 110.3543 104.7931 109.0263 111.1413 111.194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 9 9 9 12 12 12 20 20 20 4 4 4 12 12 12 20 20 20 4 4 4 9 9 9 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 40 40 40 41 41 41 9 9 42 42 43 43 13 13 13 44 44 44 45 45 45 15 15 15 46 46 46 47 47 1 1 1 1 1 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 19 19 19 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 14 51 52 53 5 21 22 5 21 22 5 21 22 14 31 32 14 31 32 14 31 32 37 38 39 37 38 39 37 38 39 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 11 33 34 11 33 34 11 33 34 17 42 43 17 42 43 17 42 43 13 35 36 13 35 36 13 35 36 15 40 41 15 40 41 15 40 41 16 44 45 16 44 45 16 44 45 1 2 1 2 1 2 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 1.4731 -177.438 -62.0133 58.5073 178.2955 -61.9237 61.2994 176.0222 63.5533 -173.2236 -58.5008 -179.4674 -56.2443 58.4785 -58.7476 -179.8465 64.3781 174.7737 53.6749 -62.1005 58.4766 -62.6223 -178.3977 172.3701 52.2638 -68.0263 -60.151 179.7427 59.4526 55.9305 -64.1758 175.5341 -179.9155 58.4283 -58.4036 56.5071 -65.1491 178.0189 -58.0553 -179.7115 63.4566 178.1992 56.1746 -59.5222 -59.4773 178.498 62.8012 56.2087 -65.816 178.4872 179.6243 -58.3753 57.4672 -58.3593 63.6411 179.4837 57.364 179.3643 -64.7931 178.7295 -59.0759 56.6714 56.7716 178.9662 -65.2865 -59.082 63.1127 178.86 179.8446 57.7087 -58.1159 57.6623 -64.4736 179.7018 -58.093 179.7711 63.9465 -167.3204 69.737 -47.9704 -45.8425 -168.7851 73.5074 69.3383 -53.6043 -171.3117 179.3365 57.2553 -58.5043 -58.5062 179.4125 63.6529 57.3116 -64.7697 179.4707 179.9989 57.8715 -57.9266 -57.9176 179.955 64.1569 57.8427 -64.2847 179.9172 179.714 -58.1969 57.6525 -58.1415 63.9476 179.797 57.6412 179.7303 -64.4203 -159.7341 21.4164 -34.5263 146.6241 79.3734 -99.4762 179.9983 -57.8527 57.8315 57.8354 179.9844 -64.3313 -57.8724 64.2766 179.9609 59.7236 -59.8287 179.9471 -62.1923 178.2554 58.0312 -178.3408 62.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.1298 0.5228 -1.5435 1.6348 -123.9351 -111.6845 -127.6517 4.8496 -10.4485 -2.5874 -2.8447 9.4059 -6.5612 4.8496 -10.4485 -2.5874 117.6879 64.0986 -4.5827 71.9802 35.5072 -47.3019 -2.9475 -3.3434 -5.7239 -9.8502 -19709.9831 -2188.9523 -501.1560 405.9398 -421.5204 411.8035 3.7328 -33.1057 -9.3893 -3300.7183 -3504.4195 -503.8055 -88.2093 -36.4970 -13.8207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:18,12,19,16,15,13,11,10,8,7,6,5,4,9,14,3,17,2,1/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s3;s8;s10;s3;s11;s9;s13;s15;s1s2s14;s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5570079 0.0645248 0.0593253 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= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 16653 NPrTT= 81504 LenC2= 11829 LenP2D= 35835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.13D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -816.950096384151 -817.162034174804 -0.211937790653 -817.376051234821 -0.214017060016 -815.801230527868 1.574820706953 -817.351357035261 -1.550126507393 -817.539359674976 -0.188002639715 -817.539425323550 -0.000065648575 -817.540034408756 -0.000609085205 -817.540053598664 -0.000019189908 -817.540165276486 -0.000111677822 -817.540165077600 0.000000198886 -817.540165451348 -0.000000373748 -817.540165492869 -0.000000041521 -817.540165512654 -0.000000019785 -817.540165513820 -0.000000001166 -817.540165513841 -0.000000000021 -817.540165514 16 8.142246721204e+02 -4.628795188824e+03 1.633396030910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072470. IVT= 221444 IEndB= 221444 NGot= 939524096 MDV= 381138487 LenX= 381138487 LenY= 381071482 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.10672284e-02 2.05671685e-01 -6.07255755e-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 51 52 53 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 1 1 1 1 -0.004100090 0.001205923 -0.019472650 0.012759240 0.011714284 0.039288638 -0.002191932 -0.002862897 -0.002697696 0.005021417 0.010291394 0.002422874 -0.003706605 -0.007112187 -0.008702714 0.001674334 0.003304328 0.009873431 -0.004743494 -0.001533475 -0.008643686 -0.006911674 0.002683356 0.002124513 0.001447301 -0.004394822 0.002507638 -0.003281556 0.001990392 0.005998031 0.001794627 -0.003287966 -0.005277915 0.005721099 0.001006632 0.002872022 0.004714636 0.000967617 -0.000575055 -0.000011963 -0.007120500 0.007079055 0.000641070 0.000510014 0.002078813 0.002787208 -0.001139592 0.001401352 -0.015391557 -0.029066026 -0.027141040 -0.002539607 0.000645431 -0.000738424 0.007905694 0.022688839 0.002878153 0.006514194 -0.001495001 -0.006478664 -0.000831439 0.004355853 -0.007377878 -0.001731192 -0.006557309 -0.000745062 0.002961868 0.007149144 0.002402520 -0.000160661 -0.002858347 0.007513524 -0.001806417 -0.007218794 -0.002536291 -0.000049944 0.003293081 -0.007396791 -0.000073104 -0.003435113 0.007273593 0.002303456 0.007293548 0.002768528 0.001308570 0.003087071 -0.007947326 -0.001654783 -0.007813837 -0.002876701 0.004979635 -0.000781943 0.003010424 -0.003916424 0.001396217 0.004006851 0.002630199 0.007809083 0.002990170 0.000121391 -0.003358749 0.008356444 -0.002139493 -0.007980155 -0.003477278 -0.000554097 0.003788880 -0.007986610 0.006181984 -0.001620532 0.004367192 -0.002460958 -0.005586529 -0.002773931 -0.004756980 0.001064789 0.005567774 0.001577264 0.007917349 0.003665724 -0.000803598 -0.003640406 0.007695810 -0.004654795 0.001570566 -0.007057548 0.001147698 0.000434241 -0.008636954 0.000859574 0.003282719 -0.007768386 -0.002682120 -0.007524090 -0.002946165 0.000991828 -0.002923899 0.007868026 0.003230159 0.007074004 0.002805808 -0.003095361 -0.006598939 -0.002197478 -0.001108900 0.003053503 -0.007036296 -0.006659859 0.002870112 0.002591697 -0.000747325 0.002596529 0.007347038 0.004888048 0.000760742 0.006029883 -0.001396568 0.000105465 -0.006296984 0.039288638 0.006975304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.551949384822 -817.552120821655 -0.000171436834 -817.552121822381 -0.000001000726 -817.552679889295 -0.000558066913 -817.552678926910 0.000000962385 -817.552680300538 -0.000001373628 -817.552680301071 -0.000000000533 -817.552680346317 -0.000000045246 -817.552680347223 -0.000000000906 -817.552680347279 -0.000000000056 -817.552680347249 0.000000000030 -817.552680347 11 8.130925002659e+02 -4.577936721687e+03 1.608702003518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072470. IVT= 221444 IEndB= 221444 NGot= 939524096 MDV= 381138487 LenX= 381138487 LenY= 381071482 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804075 -18.757839 -10.024942 -9.948357 -9.909646 -9.899014 -9.889516 -9.885143 -9.884356 -9.884036 -9.883954 -9.882958 -9.882472 -9.882082 -9.881901 -9.881701 -9.881590 -9.877152 -9.876349 -1.003808 -0.926261 -0.741750 -0.726731 -0.714510 -0.699956 -0.685668 -0.662044 -0.646136 -0.628325 -0.595610 -0.579650 -0.560014 -0.529943 -0.511216 -0.506213 -0.504199 -0.499617 -0.480467 -0.444819 -0.430954 -0.425730 -0.415628 -0.412976 -0.404369 -0.399053 -0.387007 -0.381603 -0.376547 -0.369114 -0.367186 -0.365330 -0.353198 -0.348979 -0.342400 -0.336593 -0.330690 -0.326242 -0.314261 -0.309934 -0.306413 -0.303343 -0.297869 -0.295034 -0.290025 -0.284870 -0.278951 -0.274600 -0.272679 -0.269106 -0.268718 -0.267911 -0.267322 -0.265548 -0.254743 -0.245141 -0.224709 -0.042294 0.044619 0.074885 0.085258 0.087543 0.091382 0.092020 0.095028 0.097745 0.107915 0.110523 0.119896 0.126906 0.130585 0.135649 0.141607 0.144421 0.147915 0.149585 0.151848 0.154279 0.157110 0.161775 0.166847 0.169858 0.172799 0.173509 0.173791 0.178585 0.181738 0.181998 0.187496 0.189484 0.194926 0.197431 0.200092 0.201511 0.202754 0.210477 0.213304 0.215847 0.218950 0.221850 0.229188 0.234665 0.236658 0.238817 0.244961 0.245719 0.251597 0.255023 0.255812 0.264477 0.272722 0.279755 0.281941 0.284309 0.288763 0.298791 0.308535 0.311056 0.311673 0.314745 0.318566 0.320636 0.324573 0.328907 0.337342 0.343384 0.359920 0.364438 0.367416 0.375905 0.385543 0.390867 0.395063 0.397902 0.408723 0.421493 0.424018 0.435290 0.441660 0.453578 0.460319 0.462175 0.463432 0.473761 0.490707 0.501821 0.502223 0.509699 0.512222 0.517326 0.524334 0.534576 0.553323 0.556482 0.567144 0.586653 0.608484 0.626110 0.643106 0.651791 0.686890 0.726719 0.746417 0.766159 0.825572 0.829590 0.841756 0.850120 0.856259 0.862665 0.869859 0.881159 0.908212 0.917096 0.949866 0.965554 0.970606 0.978240 0.982065 0.991268 0.997711 1.008749 1.018968 1.021285 1.024691 1.036656 1.046968 1.050671 1.067462 1.076593 1.083377 1.087419 1.095176 1.103030 1.114751 1.118290 1.129832 1.149098 1.152984 1.163710 1.174970 1.182319 1.183177 1.188657 1.193658 1.200670 1.214546 1.233494 1.247602 1.289921 1.299097 1.331843 1.337427 1.369621 1.426647 1.463429 1.500637 1.569796 1.642009 1.715226 22.405463 22.485268 22.504983 22.526335 22.555912 22.582589 22.608253 22.622620 22.634390 22.654563 22.667652 22.673879 22.680433 22.688975 22.696532 22.697785 22.701816 41.501990 41.544077 29.116130 29.117124 15.957246 15.958595 15.955740 15.959689 15.957718 15.957922 15.958933 15.958757 15.957193 15.958138 15.958131 15.958286 15.958089 15.958423 15.957787 15.956922 15.957732 2.490765 2.825608 1.325617 1.319582 1.350411 1.419574 1.407059 1.411882 1.537460 1.403759 1.416847 1.486485 1.422532 1.400561 1.177456 1.280323 1.226097 1.794309 1.292446 1.312202 1.174896 0.825224 0.900856 1.228018 1.686809 0.986215 1.051015 1.122816 1.045574 1.267395 1.117241 1.157714 1.086067 1.129989 1.249698 1.215974 1.185445 1.153602 1.147882 1.226740 1.307341 1.832909 1.351292 1.254914 1.216318 1.225991 1.191348 1.164438 1.173392 1.225224 1.073898 1.153443 1.088772 1.269830 2.286221 1.529672 2.422547 2.252667 1.975414 1.092643 0.999144 0.961292 1.172028 0.974697 0.959018 1.040598 1.057493 1.093884 1.067859 1.064874 1.091941 1.131330 1.128917 1.160170 1.178392 1.425204 1.194658 1.084434 1.303674 1.403546 1.207904 1.117019 1.169859 1.113403 0.996535 1.167617 0.837015 1.101634 1.256704 1.336271 1.266574 1.174204 1.135967 1.220321 1.212115 1.620217 1.179202 1.530094 1.402400 1.231645 1.244334 1.499190 1.392502 1.353962 1.368211 1.569491 1.337066 1.394543 1.567451 1.404620 1.451374 1.710746 1.263935 1.532189 1.613243 1.646704 1.495377 1.158338 1.024689 1.249153 1.472020 1.675569 1.785692 1.504220 1.392936 1.868838 1.498427 1.621433 1.472060 1.805792 1.666101 1.580671 1.624878 1.930693 1.992865 2.471739 2.035221 2.175293 1.642057 1.765098 2.007406 1.926728 2.158207 2.100541 2.498456 2.267174 2.288724 2.511521 2.674912 2.380352 2.535112 2.363149 1.970645 1.497597 1.439689 2.090410 1.882773 1.705765 2.084040 1.879147 2.106647 2.422693 2.303876 2.444063 2.677898 2.755003 3.079333 2.315649 2.608674 2.836303 2.917138 3.018383 2.981325 3.036186 3.125860 3.134423 2.508438 3.078439 2.954694 3.090295 3.089298 2.923828 2.522721 2.866696 2.999069 2.876244 2.570118 2.964931 2.587590 2.641321 2.694104 2.609021 2.653742 2.613270 2.614344 2.634097 2.639343 2.682912 2.569808 2.618495 2.591480 2.607743 2.647580 2.589398 2.589681 2.625204 2.623131 2.727526 2.730285 2.712068 2.712820 2.829112 2.828858 2.787593 2.800626 2.854327 2.817365 2.845378 5.051195 5.369058 57.407493 57.416862 57.391631 57.416823 57.416232 57.415307 57.411729 57.404761 57.404655 57.397177 57.389673 57.385789 57.383578 57.377910 57.371185 57.374177 57.371638 105.850134 105.841557 8.130925002659D+02 PT7225.500S 2017-08-30T20:19:56.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13232 0.85933 0.95003 0.87003 1.24203 1.01315 1.19739 0.43859 0.14643 0.38186 1.13248 0.85920 0.97562 0.84009 1.04022 1.28891 1.07007 0.36233 0.42974 0.21379 1.17431 0.81410 0.72250 0.55986 0.88139 0.85969 0.88016 0.07387 0.01585 0.05322 1.17427 0.81417 0.72274 0.63252 0.86860 0.91323 0.89040 0.05868 0.19620 0.17010 1.17424 0.81418 0.72366 0.61024 0.87173 0.91288 0.89478 0.05652 0.19750 0.15847 1.17426 0.81417 0.72380 0.61106 0.87116 0.91304 0.88923 0.05028 0.19943 0.15031 1.17426 0.81419 0.72502 0.60323 0.87063 0.91359 0.88980 0.05965 0.19798 0.15248 1.17427 0.81419 0.72516 0.60224 0.87033 0.91242 0.89072 0.05743 0.19382 0.15523 1.17425 0.81421 0.72295 0.62878 0.92982 0.85832 0.88876 0.19856 0.05661 0.13254 1.17427 0.81419 0.72470 0.60348 0.86891 0.91222 0.89177 0.05520 0.19310 0.15794 1.17427 0.81419 0.72491 0.60289 0.86787 0.91455 0.88980 0.05285 0.19062 0.15581 1.17423 0.81427 0.72592 0.69011 0.92340 0.89429 0.90321 0.24301 0.18902 0.19202 1.17427 0.81420 0.72558 0.60203 0.86850 0.91537 0.88923 0.05136 0.19094 0.15220 1.17419 0.81413 0.72606 0.63689 0.92873 0.86786 0.91178 0.22485 0.09162 0.15995 1.17427 0.81422 0.72658 0.59588 0.86966 0.91218 0.88986 0.04969 0.17809 0.14798 1.17426 0.81426 0.72615 0.58829 0.86546 0.91388 0.89459 0.04749 0.18896 0.15503 1.17459 0.81394 0.80534 0.22648 0.75112 0.86489 0.84708 0.16716 0.05774 0.07847 1.17422 0.81433 0.72673 0.66958 0.88725 0.92299 0.91254 0.15549 0.23192 0.20597 1.17427 0.81435 0.75054 0.65747 0.94875 0.76263 0.95822 0.17996 0.09673 0.18383 0.52340 0.28015 0.52158 0.26962 0.51901 0.28027 0.52231 0.26806 0.52059 0.26535 0.51954 0.27979 0.51950 0.28051 0.51941 0.27756 0.51938 0.28030 0.51955 0.28173 0.51943 0.28182 0.51632 0.27040 0.51747 0.25525 0.51946 0.28389 0.51933 0.28657 0.51926 0.28766 0.51926 0.28738 0.51574 0.26728 0.51599 0.26893 0.51610 0.26777 0.51896 0.28957 0.51919 0.28378 0.51392 0.22954 0.51211 0.24073 0.51892 0.28890 0.51888 0.28960 0.51953 0.28155 0.51953 0.28038 0.51564 0.27260 0.51569 0.27302 0.51600 0.26687 0.51460 0.24682 0.51452 0.24654 0.51618 0.24754 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 51 52 53 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 H H H H -0.231165 -0.212450 -0.034955 -0.440898 -0.414222 -0.396734 -0.400825 -0.395795 -0.404812 -0.395764 -0.387758 -0.749491 -0.383660 -0.536069 -0.358402 -0.368376 0.213181 -0.701024 -0.526740 0.196442 0.208793 0.200723 0.209628 0.214053 0.200663 0.199997 0.203027 0.200315 0.198717 0.198748 0.213283 0.227280 0.196651 0.194096 0.193079 0.193362 0.216980 0.215086 0.216130 0.191478 0.197028 0.256539 0.247160 0.192181 0.191521 0.198916 0.200089 0.211765 0.211290 0.217134 0.238587 0.238936 0.236281 0.00000 -9.89901 -9.88952 -9.88514 -9.88436 -9.88404 -9.88395 -9.88296 -9.88247 -9.88208 -9.88190 -9.88170 -9.88159 -9.87715 -9.87635 -1.00381 -0.92626 -0.74175 -0.72673 -0.71451 -0.69996 -0.68567 -0.66204 -0.64614 -0.62832 -0.59561 -0.57965 -0.56001 -0.52994 -0.51122 -0.50621 -0.50420 -0.49962 -0.48047 -0.44482 -0.43095 -0.42573 -0.41563 -0.41298 -0.40437 -0.39905 -0.38701 -0.38160 -0.37655 -0.36911 -0.36719 -0.36533 -0.35320 -0.34898 -0.34240 -0.33659 -0.33069 -0.32624 -0.31426 -0.30993 -0.30641 -0.30334 -0.29787 -0.29503 -0.29003 -0.28487 -0.27895 -0.27460 -0.27268 -0.26911 -0.26872 -0.26791 -0.26732 -0.26555 -0.25474 -0.24514 -0.22471 -0.04229 0.04462 0.07488 0.08526 0.08754 0.09138 0.09202 0.09503 0.09774 0.10791 0.11052 0.11990 0.12691 0.13059 0.13565 0.14161 0.14442 0.14792 0.14958 0.15185 0.15428 0.15711 0.16178 0.16685 0.16986 0.17280 0.17351 0.17379 0.17859 0.18174 0.18200 0.18750 0.18948 0.19493 0.19743 0.20009 0.20151 0.20275 0.21048 0.21330 0.21585 0.21895 0.22185 0.22919 0.23466 0.23666 0.23882 0.24496 0.24572 0.25160 0.25502 0.25581 0.26448 0.27272 0.27975 0.28194 0.28431 0.28876 0.29879 0.30853 0.31106 0.31167 0.31475 0.31857 0.32064 0.32457 0.32891 0.33734 0.34338 0.35992 0.36444 0.36742 0.37590 0.38554 0.39087 0.39506 0.39790 0.40872 0.42149 0.42402 0.43529 0.44166 0.45358 0.46032 0.46218 0.46343 0.47376 0.49071 0.50182 0.50222 0.50970 0.51222 0.51733 0.52433 0.53458 0.55332 0.55648 0.56714 0.58665 0.60848 0.62611 0.64311 0.65179 0.68689 0.72672 0.74642 0.76616 0.82557 0.82959 0.84176 0.85012 0.85626 0.86267 0.86986 0.88116 0.90821 0.91710 0.94987 0.96555 0.97061 0.97824 0.98207 0.99127 0.99771 1.00875 1.01897 1.02128 1.02469 1.03666 1.04697 1.05067 1.06746 1.07659 1.08338 1.08742 1.09518 1.10303 1.11475 1.11829 1.12983 1.14910 1.15298 1.16371 1.17497 1.18232 1.18318 1.18866 1.19366 1.20067 1.21455 1.23349 1.24760 1.28992 1.29910 1.33184 1.33743 1.36962 1.42665 1.46343 1.50064 1.56980 1.64201 1.71523 22.40546 22.48527 22.50498 22.52633 22.55591 22.58259 22.60825 22.62262 22.63439 22.65456 22.66765 22.67388 22.68043 22.68898 22.69653 22.69779 22.70182 41.50199 41.54408 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80407 -18.75784 -10.02494 -9.94836 -9.90965 -9.89901 -9.88952 -9.88514 -9.88436 -9.88404 -9.88395 -9.88296 -9.88247 -9.88208 -9.88190 -9.88170 -9.88159 -9.87715 -9.87635 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0.51419 0.29109 0.51419 0.29106 0.51096 0.27947 0.51098 0.27941 0.51144 0.27370 0.51015 0.24899 0.50992 0.24962 0.51322 0.25435 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 51 52 53 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 H H H H -0.269272 -0.238250 -0.017245 -0.420145 -0.411534 -0.372105 -0.389201 -0.384674 -0.406605 -0.385704 -0.381592 -0.747412 -0.373119 -0.514395 -0.353209 -0.356737 0.228120 -0.696748 -0.505008 0.189799 0.204116 0.193899 0.202897 0.208233 0.189926 0.191656 0.193184 0.193932 0.193910 0.192793 0.227967 0.211242 0.193570 0.192957 0.191396 0.192109 0.215518 0.212813 0.215743 0.189575 0.189214 0.255730 0.240367 0.187639 0.187369 0.194723 0.194755 0.209573 0.209606 0.214870 0.240863 0.240458 0.232433 0.00000 -3.29616031e-01 1.59092941e-01 -5.05452814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8378 0.4044 -1.2847 1.5862 -133.0944 -111.7867 -125.2236 4.9368 -10.8274 -1.4043 -9.7262 11.5815 -1.8554 4.9368 -10.8274 -1.4043 10.5267 64.0168 5.5307 74.2667 34.4434 -67.9986 6.7550 2.5218 -3.2387 -11.6765 -22053.7519 -2061.0793 -502.3885 289.5670 -589.5987 299.9388 78.8937 15.4723 86.4660 -3473.1709 -3711.6181 -463.9175 -76.3833 -26.0452 -28.2400 0 -817.5526803 2.307E-9 8.489E-6 -7.2311851,8.6105929,-1.3794078,3.670416,-8.0498764,-1.0440982 C01 [X(C17H34O2)] -0.329616 0.1590929 -0.5054528 @ 0.000049237 -0.000005095 -0.000016236 0.000015863 -0.000005840 0.000010834 0.000000321 -0.000004402 -0.000015498 -0.000001833 0.000005914 0.000008842 0.000005534 -0.000004868 -0.000008949 -0.000000827 0.000004947 0.000003215 0.000001447 -0.000001561 -0.000009473 -0.000001328 0.000004235 0.000004868 -0.000001596 -0.000003445 0.000012171 0.000003399 0.000000393 -0.000003315 -0.000001427 0.000001267 0.000002487 -0.000005332 0.000005436 -0.000003176 0.000005242 0.000001232 -0.000002637 -0.000007532 0.000017031 -0.000018926 -0.000001540 -0.000000577 0.000007093 0.000001690 0.000001456 -0.000003257 -0.000043123 0.000019852 0.000003017 0.000002202 0.000002635 0.000008585 -0.000032608 -0.000007097 0.000025227 0.000000248 0.000002545 -0.000013504 0.000002767 0.000006972 -0.000008402 0.000000084 -0.000001940 -0.000005529 0.000005706 0.000001716 0.000001670 -0.000001685 -0.000005980 -0.000000015 -0.000002221 -0.000000965 -0.000009111 0.000001663 0.000004730 -0.000003400 0.000000478 -0.000005564 0.000000894 -0.000000524 0.000000939 0.000003818 0.000002358 0.000001083 -0.000002256 -0.000003685 -0.000000277 -0.000006232 0.000007329 -0.000012353 -0.000004666 -0.000004525 0.000002961 -0.000004631 -0.000000250 0.000000907 0.000002669 -0.000000265 -0.000005206 0.000005642 -0.000000293 -0.000000749 -0.000004562 -0.000000429 0.000001267 0.000001416 0.000004045 -0.000002086 -0.000007948 0.000000769 -0.000004475 -0.000011130 -0.000003918 -0.000003756 -0.000005739 -0.000000604 0.000000182 0.000005734 -0.000000863 -0.000005667 0.000004551 -0.000006789 -0.000002390 0.000001061 0.000007213 -0.000001721 0.000011391 0.000000855 0.000001715 0.000002962 -0.000000454 0.000000145 -0.000002155 -0.000001289 -0.000004600 0.000008635 0.000000446 -0.000000604 0.000006623 0.000000471 -0.000000674 0.000000203 -0.000003178 0.000003570 0.000004386 -0.000001064 -0.000001088 0.000006897 0.000013429 -0.000006637 0.000013429 0.000002410 0.000000517 -0.000005804 -0.000006021 0.000005973 0.000008233 236.1806999999999 AuxInfo=1/0/N:18,12,19,16,15,13,11,10,8,7,6,5,4,9,14,3,17,2,1/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s3;s8;s10;s3;s11;s9;s13;s15;s1s2s14;s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000156009 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:18,12,19,16,15,13,11,10,8,7,6,5,4,9,14,3,17,2,1/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s3;s8;s10;s3;s11;s9;s13;s15;s1s2s14;s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15342.inp" -scrdir="/scratch/" chk=000156009-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 000156009 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 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 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 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 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 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| 0.000408 0.000090 0.069675 0.023765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.022516e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.5895105602 258 592 258 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C17H34O2 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 0 0 0 236.1806999999999 AuxInfo=1/0/N:18,12,19,16,15,13,11,10,8,7,6,5,4,9,14,3,17,2,1/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s3;s8;s10;s3;s11;s9;s13;s15;s1s2s14;s16;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5570079 0.0645248 0.0593253 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= 16653 NPrTT= 81504 LenC2= 11829 LenP2D= 35835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.13D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -816.992800259723 -817.189363837846 -0.196563578123 -817.347923317312 -0.158559479466 -815.983714263663 1.364209053649 -817.407360830898 -1.423646567236 -817.546826391396 -0.139465560498 -817.551422889227 -0.004596497831 -817.552482592654 -0.001059703427 -817.552539359718 -0.000056767064 -817.552696221576 -0.000156861858 -817.552695042814 0.000001178762 -817.552696686151 -0.000001643337 -817.552696732963 -0.000000046813 -817.552696766215 -0.000000033251 -817.552696770224 -0.000000004010 -817.552696770259 -0.000000000035 -817.552696770276 -0.000000000017 -817.552696770 17 8.130921566546e+02 -4.577936155417e+03 1.608701791432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072910. IVT= 221884 IEndB= 221884 NGot= 939524096 MDV= 381138047 LenX= 381138047 LenY= 381071042 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= 33411 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566866456. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.63D+02 3.46D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 5.31D+01 3.00D+00. 159 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 8.20D-02 3.10D-02. 157 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.85D-05 4.77D-04. 57 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.24D-09 2.32D-06. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.23D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 694 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.978 -1.442 186.960 4.955 -3.378 161.603 286.414 -0.400 293.744 17.497 -9.708 287.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3556.300S 2017-08-30T20:34:55.000+02:00 -18.80407 -18.75784 -10.02494 -9.94836 -9.90965 -9.89903 -9.88952 -9.88516 -9.88436 -9.88404 -9.88396 -9.88297 -9.88248 -9.88209 -9.88191 -9.88171 -9.88159 -9.87715 -9.87635 -1.00381 -0.92626 -0.74175 -0.72673 -0.71451 -0.69996 -0.68567 -0.66204 -0.64614 -0.62833 -0.59561 -0.57965 -0.56002 -0.52995 -0.51122 -0.50622 -0.50420 -0.49962 -0.48047 -0.44482 -0.43095 -0.42573 -0.41563 -0.41298 -0.40437 -0.39906 -0.38701 -0.38161 -0.37655 -0.36911 -0.36718 -0.36533 -0.35320 -0.34898 -0.34240 -0.33659 -0.33069 -0.32624 -0.31426 -0.30993 -0.30641 -0.30334 -0.29787 -0.29503 -0.29003 -0.28487 -0.27895 -0.27460 -0.27268 -0.26911 -0.26872 -0.26791 -0.26732 -0.26555 -0.25474 -0.24514 -0.22471 -0.04229 0.04463 0.07488 0.08526 0.08754 0.09138 0.09202 0.09503 0.09775 0.10791 0.11052 0.11989 0.12690 0.13058 0.13565 0.14160 0.14442 0.14791 0.14959 0.15184 0.15428 0.15711 0.16177 0.16684 0.16985 0.17280 0.17350 0.17379 0.17858 0.18174 0.18199 0.18750 0.18948 0.19493 0.19743 0.20009 0.20151 0.20276 0.21048 0.21330 0.21585 0.21895 0.22185 0.22920 0.23466 0.23665 0.23882 0.24496 0.24572 0.25160 0.25502 0.25581 0.26447 0.27272 0.27975 0.28194 0.28430 0.28877 0.29878 0.30853 0.31105 0.31166 0.31474 0.31856 0.32063 0.32457 0.32890 0.33734 0.34338 0.35992 0.36443 0.36742 0.37590 0.38553 0.39086 0.39506 0.39789 0.40875 0.42149 0.42402 0.43530 0.44166 0.45359 0.46030 0.46217 0.46342 0.47375 0.49070 0.50182 0.50222 0.50969 0.51222 0.51732 0.52432 0.53457 0.55332 0.55648 0.56713 0.58664 0.60848 0.62610 0.64309 0.65178 0.68688 0.72671 0.74641 0.76617 0.82559 0.82958 0.84175 0.85012 0.85626 0.86266 0.86985 0.88116 0.90820 0.91709 0.94986 0.96555 0.97061 0.97823 0.98205 0.99126 0.99771 1.00875 1.01897 1.02128 1.02469 1.03665 1.04697 1.05067 1.06746 1.07659 1.08337 1.08742 1.09518 1.10303 1.11475 1.11829 1.12983 1.14910 1.15298 1.16371 1.17497 1.18232 1.18318 1.18866 1.19365 1.20067 1.21454 1.23349 1.24760 1.28991 1.29910 1.33183 1.33742 1.36961 1.42664 1.46343 1.50064 1.56979 1.64201 1.71523 22.40547 22.48526 22.50498 22.52633 22.55590 22.58258 22.60824 22.62262 22.63438 22.65455 22.66765 22.67387 22.68042 22.68897 22.69652 22.69777 22.70180 41.50199 41.54408 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 51 52 53 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 H H H H -0.269306 -0.238309 -0.017734 -0.420158 -0.411516 -0.372156 -0.389241 -0.384701 -0.406413 -0.385731 -0.381611 -0.747218 -0.373134 -0.514497 -0.353227 -0.356726 0.228274 -0.696768 -0.505041 0.189896 0.204148 0.193941 0.202889 0.208241 0.189940 0.191687 0.193213 0.193943 0.193932 0.192802 0.227962 0.211233 0.193576 0.192975 0.191401 0.192125 0.215497 0.212801 0.215735 0.189578 0.189225 0.255754 0.240391 0.187651 0.187372 0.194726 0.194754 0.209578 0.209613 0.214875 0.240864 0.240458 0.232436 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 -0.269306 -0.238309 0.172162 -0.022070 -0.000385 0.009471 -0.002085 0.002032 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