Gaussian 09 GINC-KIMIK2026 CBGUSER 000102909 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:17,16,11,22,14,20,21,12,13,18,19,6,9,10,7,5,8,15,4,3,2,1/E:(6,7)(8,9)(10,11)(13,14)/CRV:4.3,6.3,7.3,10.3,11.3,17.3,18.3,22.1/rA:52O1NNCCCCC3CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2;s2;s5;s9;s10;s12s13;s1s3s4;s5;s11;s8;s8;s18;s19;s20s21;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s3;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32708.inp" -scrdir="/scratch/" chk=000102909.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 000102909 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 R53 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 15 7 9 10 15 48 49 5 6 8 15 11 16 23 7 24 25 26 27 18 19 12 28 29 13 30 31 17 32 33 14 34 35 14 36 37 38 39 40 41 42 43 44 45 20 46 21 47 22 50 22 51 52 1.2321 1.4625 1.4697 1.4698 1.3789 1.0145 1.0145 1.5986 1.5803 1.5528 1.5656 1.552 1.5421 1.0963 1.5391 1.0855 1.0992 1.0945 1.0952 1.3652 1.3653 1.5296 1.098 1.0968 1.5293 1.0918 1.0979 1.5254 1.0937 1.0931 1.5244 1.0974 1.0958 1.5245 1.0976 1.0961 1.0969 1.0956 1.0956 1.0904 1.0955 1.0939 1.0952 1.0945 1.395 1.0838 1.3949 1.0814 1.3947 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 15 15 48 5 5 5 6 6 8 4 4 4 11 11 16 4 4 4 7 7 24 2 2 2 6 6 26 4 4 18 2 2 2 12 12 28 2 2 2 13 13 30 5 5 5 17 17 32 9 9 9 14 14 34 10 10 10 14 14 36 12 12 12 13 13 38 1 1 3 5 5 5 40 40 41 11 11 11 43 43 44 8 8 20 8 8 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 10 48 49 49 6 8 15 8 15 15 11 16 23 16 23 23 7 24 25 24 25 25 6 26 27 26 27 27 18 19 19 12 28 29 28 29 29 13 30 31 30 31 31 17 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 3 4 4 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 22 50 50 22 51 51 21 52 52 110.4783 110.4723 111.1841 120.7806 122.6616 116.5338 107.481 109.3359 110.9358 113.5528 104.3164 111.0978 113.9359 113.5462 107.7452 109.5032 107.4181 104.0172 115.4042 107.7291 109.4355 109.9899 108.5635 105.2389 109.963 109.6735 108.7547 111.4323 109.4546 107.4931 117.7777 117.7709 124.4514 111.1565 110.8603 109.8489 109.5502 108.0268 107.2788 111.142 112.7465 111.1017 104.0799 109.7667 107.7236 113.3305 111.1528 110.5902 107.0139 106.7617 107.7135 111.3204 109.559 109.7431 109.4543 109.7108 106.9519 111.3464 109.639 109.8013 109.4116 109.6037 106.9355 110.4504 109.4965 110.0983 109.5006 110.1096 107.1211 120.9369 123.2849 115.6512 111.0682 114.0539 110.672 107.2347 107.4323 106.0319 111.8542 109.8398 111.1328 107.1471 108.8141 107.8935 117.776 123.9138 118.2939 117.7716 124.8974 117.3262 119.9986 120.0152 119.9853 119.999 120.0418 119.9589 120.0034 120.0038 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D146 D147 D148 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 48 48 49 49 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 6 6 15 15 5 5 6 6 8 8 4 4 4 16 16 16 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 24 24 24 25 25 25 4 4 19 19 4 4 18 18 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 8 8 46 46 8 8 47 47 18 18 50 50 19 19 51 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 26 27 6 26 27 12 28 29 12 28 29 13 30 31 13 30 31 1 4 1 4 11 16 23 11 16 23 11 16 23 7 24 25 7 24 25 7 24 25 18 19 18 19 18 19 1 3 1 3 1 3 17 32 33 17 32 33 17 32 33 40 41 42 40 41 42 40 41 42 2 26 27 2 26 27 2 26 27 20 46 20 46 21 47 21 47 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 43 44 45 43 44 45 43 44 45 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 22 50 22 50 22 51 22 51 21 52 21 52 20 52 20 52 -174.5048 62.6256 -54.6663 62.0478 -60.8218 -178.1137 178.0027 -59.893 58.4985 -58.9632 63.1412 -178.4674 -178.0117 -61.5908 59.448 58.9507 175.3716 -63.5896 2.2237 178.2581 -179.6181 -3.5837 61.4629 -172.2464 -57.6097 -62.2131 64.0776 178.7143 174.92 -58.7893 55.8473 62.7525 -60.5564 -174.4746 -176.1853 60.5058 -53.4125 -55.0874 -178.3963 67.6855 -92.7614 87.2435 147.2229 -32.7722 30.009 -149.9861 -2.2324 -178.1633 113.2076 -62.7233 -124.0751 59.994 -178.1683 61.2635 -58.3313 53.4499 -67.1183 173.2869 -58.91 -179.4781 60.927 -79.2143 42.0949 161.5449 49.3831 170.6922 -69.8578 163.9484 -74.7425 44.7075 179.6518 -58.5198 60.2396 -58.242 63.5864 -177.6542 56.4167 178.2451 -62.9955 -179.9819 1.5145 0.0129 -178.4908 179.9813 -0.8375 -0.0135 179.1677 55.815 -65.3885 177.4656 -67.0466 171.7499 54.6039 176.4002 55.1967 -61.9492 -55.8086 65.4121 -177.3809 -177.4357 -56.2151 60.9919 67.4998 -171.2795 -54.0725 -69.304 171.8533 52.5358 53.5808 -65.2618 175.4207 168.6976 49.855 -69.4625 -52.3179 68.3437 -174.1334 68.9468 -170.3916 -52.8688 -173.9872 -53.3257 64.1972 52.3284 -68.3308 174.1373 -69.025 170.3159 52.7839 174.0156 53.3565 -64.1755 -0.0074 -179.6534 178.5824 -1.0637 0.0086 179.7893 -179.2355 0.5452 0.0033 -179.8687 179.6495 -0.2225 -0.0039 179.8681 -179.7848 0.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16476 LenP2D= 51393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.04D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00225 0.00261 0.00331 0.00424 0.00459 0.00608 0.00643 0.00737 0.00823 0.01007 0.01052 0.01694 0.01815 0.01897 0.01985 0.02154 0.02157 0.02157 0.02160 0.02235 0.02301 0.02350 0.02419 0.02510 0.03102 0.03289 0.03298 0.03513 0.03951 0.04078 0.04277 0.04397 0.04527 0.04665 0.04809 0.04894 0.04915 0.04984 0.05082 0.05278 0.05452 0.05462 0.05547 0.05590 0.05626 0.05938 0.06118 0.06418 0.06674 0.06755 0.07448 0.07904 0.07984 0.08008 0.08433 0.08602 0.08774 0.08952 0.09057 0.09285 0.09356 0.11792 0.12047 0.12376 0.12616 0.12930 0.14328 0.14949 0.15804 0.15910 0.15941 0.15991 0.15997 0.16000 0.16000 0.16001 0.16006 0.16015 0.16034 0.16094 0.16143 0.16363 0.16851 0.18127 0.18808 0.20340 0.21182 0.21771 0.22019 0.22042 0.22720 0.23773 0.24192 0.24970 0.25360 0.26390 0.27024 0.27807 0.28075 0.28563 0.28664 0.28976 0.29277 0.29520 0.29696 0.30384 0.30904 0.31549 0.33056 0.33754 0.33793 0.33915 0.33951 0.33963 0.34025 0.34036 0.34096 0.34117 0.34156 0.34168 0.34186 0.34213 0.34224 0.34275 0.34308 0.34378 0.34413 0.34591 0.34670 0.34754 0.35119 0.35266 0.35271 0.35345 0.35543 0.35832 0.35933 0.36404 0.40072 0.42519 0.43925 0.45223 0.45237 0.46265 0.46521 0.49301 0.50826 0.51408 0.87875 RFO step: Lambda=-8.57576426D-08. 1 2 3 0.00166471 0.00000131 0.00000000 0.00000085 0.00000001 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 R51 R52 R53 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 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 D146 D147 D148 2.39761 2.81063 2.81163 2.80874 2.61456 1.92699 1.92568 3.00489 2.97955 2.92807 2.95903 2.93582 2.92501 2.09401 2.91966 2.08500 2.09073 2.11555 2.08751 2.69286 2.68533 2.91481 2.12323 2.08988 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0.00007 0.00005 0.00007 0.00010 0.00009 0.00008 0.00010 0.00009 -0.00006 -0.00008 -0.00008 -0.00004 -0.00006 -0.00006 -0.00003 -0.00006 -0.00005 0.00000 0.00000 -0.00010 -0.00009 0.00004 0.00002 0.00002 0.00001 -0.00006 -0.00002 -0.00007 -0.00002 0.00005 0.00000 0.00006 0.00001 2.39759 2.81058 2.81156 2.80869 2.61457 1.92698 1.92568 3.00475 2.97950 2.92808 2.95903 2.93577 2.92500 2.09401 2.91964 2.08500 2.09072 2.11554 2.08752 2.69283 2.68530 2.91483 2.12323 2.08988 2.91507 2.08814 2.12500 2.92124 2.09515 2.09264 2.91986 2.09255 2.09220 2.91968 2.09243 2.09246 2.09758 2.09106 2.08877 2.08451 2.08648 2.08638 2.08978 2.09182 2.66616 2.06962 2.67167 2.06701 2.67179 2.07111 2.66808 2.07125 2.07048 1.94740 1.96755 1.93568 2.06481 2.12632 2.09012 1.93846 1.93868 1.89044 1.93167 1.81965 1.94134 1.95988 1.97631 1.83248 1.93846 1.89194 1.85670 2.01950 1.89840 1.90552 1.89845 1.87525 1.86037 1.94797 1.93909 1.87939 1.92371 1.91219 1.85867 2.10142 2.13577 2.04503 1.94120 1.93925 1.88730 1.90030 1.92300 1.87160 1.94382 1.90153 1.93157 1.91155 1.90357 1.87030 1.98591 1.91092 1.91361 1.90820 1.87997 1.86094 1.93179 1.89721 1.90906 1.91111 1.93335 1.88024 1.93358 1.89723 1.90853 1.91030 1.93286 1.88022 1.91678 1.90841 1.93080 1.90910 1.93033 1.86764 2.10750 2.14937 2.02254 1.95256 1.93994 1.91976 1.90352 1.88114 1.86386 1.95429 1.93125 1.93794 1.87564 1.88099 1.88075 2.12220 2.08582 2.07516 2.12006 2.09954 2.06358 2.10002 2.08678 2.09639 2.10228 2.08553 2.09538 2.07678 2.10320 2.10320 -2.80204 1.32637 -0.70273 1.28947 -0.86531 -2.89441 3.04560 -1.11758 0.93194 -1.02840 1.09161 3.14113 -3.06060 -0.95019 1.10193 1.02459 3.13500 -1.09607 -0.00403 3.04720 3.07050 -0.16146 0.96151 -3.10892 -1.09063 -1.19642 1.01633 3.03462 2.94984 -1.12060 0.89769 1.00233 -1.13993 3.11964 -3.11892 1.02200 -1.00161 -1.02999 3.11094 1.08732 -1.40088 1.69201 2.72050 -0.46979 0.70628 -2.48401 -0.37584 2.85852 1.68965 -1.35918 -2.51115 0.72321 -3.05657 1.08573 -0.95018 0.99368 -1.14721 3.10007 -1.04011 3.10219 1.06628 -1.23837 0.89421 2.95474 0.98564 3.11822 -1.10444 3.04096 -1.10965 0.95088 2.97473 -1.14498 0.89477 -1.16623 0.99725 3.03701 0.84124 3.00472 -1.23871 3.09394 -0.05104 -0.00143 3.13678 -3.09347 0.05248 0.00091 -3.13632 0.99498 -1.10459 3.12991 -1.14761 3.03600 0.98731 3.08758 0.98801 -1.06068 -0.98738 1.11230 -3.12251 -3.09192 -0.99223 1.05614 1.14949 -3.03401 -0.98564 -1.17681 3.01434 0.92663 0.96557 -1.12646 3.06901 2.98123 0.88919 -1.19851 -0.94618 1.14874 -3.08185 1.14507 -3.04319 -0.99059 -3.06685 -0.97193 1.08067 0.94206 -1.15245 3.07800 -1.14982 3.03886 0.98613 3.06293 0.96843 -1.08431 0.00061 -3.14024 -3.13762 0.00472 0.00043 -3.14041 3.13774 -0.00309 0.00076 3.14053 -3.14158 -0.00181 -0.00127 -3.14104 3.13956 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.007026 0.001665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.945929e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 15 7 9 10 15 48 49 5 6 8 15 11 16 23 7 24 25 26 27 18 19 12 28 29 13 30 31 17 32 33 14 34 35 14 36 37 38 39 40 41 42 43 44 45 20 46 21 47 22 50 22 51 52 1.2688 1.4873 1.4879 1.4863 1.3836 1.0197 1.019 1.5901 1.5767 1.5495 1.5659 1.5536 1.5478 1.1081 1.545 1.1033 1.1064 1.1195 1.1047 1.425 1.421 1.5425 1.1236 1.1059 1.5426 1.105 1.1245 1.5459 1.1087 1.1074 1.5451 1.1073 1.1071 1.545 1.1073 1.1073 1.11 1.1065 1.1053 1.1031 1.1041 1.1041 1.1059 1.1069 1.4109 1.0952 1.4138 1.0938 1.4138 1.096 1.4119 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 15 15 48 5 5 5 6 6 8 4 4 4 11 11 16 4 4 4 7 7 24 2 2 2 6 6 26 4 4 18 2 2 2 12 12 28 2 2 2 13 13 30 5 5 5 17 17 32 9 9 9 14 14 34 10 10 10 14 14 36 12 12 12 13 13 38 1 1 3 5 5 5 40 40 41 11 11 11 43 43 44 8 8 20 8 8 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 10 48 49 49 6 8 15 8 15 15 11 16 23 16 23 23 7 24 25 24 25 25 6 26 27 26 27 27 18 19 19 12 28 29 28 29 29 13 30 31 30 31 31 17 32 33 32 33 33 14 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 3 4 4 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 22 50 50 22 51 51 21 52 52 111.575 112.7306 110.905 118.3047 121.8275 119.7566 111.0655 111.0857 108.3143 110.6692 104.2584 111.2302 112.2951 113.24 104.9883 111.0675 108.3987 106.3757 115.7182 108.7637 109.1773 108.7702 107.444 106.5914 111.6106 111.0982 107.6822 110.2197 109.5633 106.494 120.4036 122.3724 117.1687 111.2237 111.1091 108.1325 108.8791 110.1813 107.2355 111.3726 108.947 110.6709 109.5243 109.0675 107.1607 113.7887 109.4898 109.6393 109.3329 107.7098 106.6227 110.6831 108.7011 109.382 109.4983 110.7738 107.7297 110.7861 108.7045 109.3488 109.4516 110.7454 107.7291 109.8226 109.3439 110.6279 109.3827 110.6001 107.008 120.7503 123.1493 115.8859 111.8746 111.1497 109.9948 109.0652 107.7798 106.7903 111.9728 110.6531 111.0367 107.465 107.7725 107.7586 121.5948 119.5081 118.8969 121.472 120.2926 118.235 120.322 119.5633 120.1147 120.452 119.4923 120.0557 118.9904 120.505 120.5045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D145 D146 D147 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 48 48 49 49 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 6 6 15 15 5 5 6 6 8 8 4 4 4 16 16 16 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 24 24 24 25 25 25 4 4 19 19 4 4 18 18 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 8 8 46 46 8 8 47 47 18 18 50 50 19 19 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 18 18 18 18 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 26 27 6 26 27 12 28 29 12 28 29 13 30 31 13 30 31 1 4 1 4 11 16 23 11 16 23 11 16 23 7 24 25 7 24 25 7 24 25 18 19 18 19 18 19 1 3 1 3 1 3 17 32 33 17 32 33 17 32 33 40 41 42 40 41 42 40 41 42 2 26 27 2 26 27 2 26 27 20 46 20 46 21 47 21 47 14 34 35 14 34 35 14 34 35 14 36 37 14 36 37 14 36 37 43 44 45 43 44 45 43 44 45 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 22 50 22 50 22 51 22 51 21 52 21 52 20 52 20 -160.569 75.9743 -40.2833 73.8628 -49.5939 -165.8515 174.5075 -64.0255 53.4025 -58.9208 62.5462 179.9741 -175.367 -54.4503 63.1266 58.7031 179.6198 -62.8033 -0.242 174.5999 175.9132 -9.2448 55.0596 -178.1495 -62.5163 -68.5762 58.2148 173.848 168.9825 -64.2265 51.4067 57.3325 -65.4077 178.6514 -178.7941 58.4658 -57.4751 -59.1112 178.1486 62.2077 -80.2909 96.9283 155.8473 -26.9335 40.4456 -142.3352 -21.4962 163.7987 96.8475 -77.8576 -143.8494 41.4455 -175.1229 62.2071 -54.4402 56.9278 -65.7421 177.6106 -59.5941 177.736 61.0886 -70.9834 51.2066 169.2648 56.4526 178.6426 -63.2992 174.2104 -63.5996 54.4586 170.4225 -65.6242 51.2468 -66.8408 57.1125 173.9835 48.1778 172.1311 -70.998 177.2739 -2.9254 -0.0863 179.7144 -177.2466 3.0027 0.0577 -179.6931 57.0087 -63.2865 179.3327 -65.7512 173.9537 56.5729 176.9055 56.6103 -60.7705 -56.5752 63.7278 -178.909 -177.1533 -56.8503 60.5129 65.8595 -173.8374 -56.4742 -67.437 172.6991 53.0821 55.319 -64.5449 175.8382 170.8042 50.9404 -68.6766 -54.2145 65.814 -176.5799 65.6036 -174.3679 -56.7618 -175.7217 -55.6932 61.9129 53.9792 -66.0257 176.3611 -65.8776 174.1175 56.5043 175.495 55.4901 -62.1231 0.035 -179.9227 -179.7668 0.2755 0.0223 -179.9333 179.778 -0.1776 0.0473 179.9403 -179.9952 -0.1022 -0.0755 -179.9685 179.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:17,16,11,22,14,20,21,12,13,18,19,6,9,10,7,5,8,15,4,3,2,1/E:(6,7)(8,9)(10,11)(13,14)/CRV:4.3,6.3,7.3,10.3,11.3,17.3,18.3,22.1/rA:52O1NNCCCCC3CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2;s2;s5;s9;s10;s12s13;s1s3s4;s5;s11;s8;s8;s18;s19;s20s21;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s3;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4217441 0.1549723 0.1536974 -9.90744 -9.90542 -9.90502 -9.90500 -9.90126 -9.90090 -9.90021 -9.89731 -9.89647 -9.89138 -9.89046 -9.88111 -9.88033 -9.88017 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AuxInfo=1/0/N:17,16,11,22,14,20,21,12,13,18,19,6,9,10,7,5,8,15,4,3,2,1/E:(6,7)(8,9)(10,11)(13,14)/CRV:4.3,6.3,7.3,10.3,11.3,17.3,18.3,22.1/rA:52O1NNCCCCC3CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2;s2;s5;s9;s10;s12s13;s1s3s4;s5;s11;s8;s8;s18;s19;s20s21;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s3;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4110951 0.1498895 0.1464580 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 270 270 271 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16361 LenP2D= 50857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.29D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 267 270 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -924.940462122666 -925.004896053881 -0.064433931214 -925.321506759485 -0.316610705604 -923.241998674064 2.079508085421 -925.196065637285 -1.954066963221 -925.462425688907 -0.266360051622 -925.467867007765 -0.005441318859 -925.468358937849 -0.000491930084 -925.468669310650 -0.000310372801 -925.468672458279 -0.000003147629 -925.468479563485 0.000192894794 -925.468480714983 -0.000001151498 -925.468480239810 0.000000475173 -925.468480971405 -0.000000731594 -925.468480998517 -0.000000027112 -925.468480999696 -0.000000001179 -925.468480999928 -0.000000000232 -925.468480999966 -0.000000000038 -925.468481000 18 9.218782128949e+02 -5.988505641720e+03 2.223103340749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89341691e-01 1.08500661e+00 4.06834657e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001830113 -0.048197328 -0.011255084 0.001749614 0.006166339 0.006074399 0.001120484 0.008679843 0.008860163 -0.010821902 -0.003416703 -0.008865967 0.009835338 -0.006168482 0.003892209 0.015282335 -0.005973379 0.003133922 0.011241042 0.007649524 0.009335749 -0.070433595 -0.046226716 -0.005145715 -0.006517690 0.005028477 0.010587078 -0.011762831 0.014845532 0.008181278 -0.000213277 -0.005043038 0.003888400 -0.002691145 -0.002155458 0.001240348 -0.005091991 0.000679958 -0.001841217 -0.003881190 0.002147628 0.000088619 -0.000126851 0.036811759 0.000197141 0.007826756 0.003248935 -0.000938584 -0.000236378 -0.000486323 -0.004079747 0.037624188 -0.003860315 0.010095994 0.010441211 0.038489444 -0.004326361 0.013367460 -0.005266342 0.004211945 0.001004267 0.014338674 -0.002997005 0.010933497 0.009318505 0.002291187 -0.008639633 -0.002245552 0.003304189 -0.001284134 0.005283821 -0.007060785 -0.002013209 0.001124156 0.005371873 0.002605449 -0.007026318 -0.013877042 0.000060431 -0.005260803 0.004270374 -0.002345903 -0.007116063 -0.013583341 0.005117587 -0.004509125 0.003504114 0.010500186 -0.001702388 0.001561697 -0.000829643 -0.006194484 -0.014607435 0.005911676 0.005557354 0.004910006 -0.007117580 0.005724611 0.004080637 0.002232443 0.001843306 0.005925667 -0.005141982 -0.006011062 0.000357845 0.002571581 0.001744982 0.005786717 0.000898780 0.005402019 -0.005686218 -0.001800730 -0.002912721 -0.007557657 -0.006600919 0.003629839 0.000915007 0.006493694 0.004949030 -0.002213941 -0.002947187 -0.003370285 0.006628441 -0.001696582 -0.001906078 -0.005323164 0.004664408 -0.003975208 -0.001952480 -0.002031334 0.004670886 -0.005326418 -0.004545241 -0.006243209 -0.002241371 -0.004469563 -0.006799034 0.000959127 -0.008625870 -0.002070007 -0.001036742 -0.000231006 -0.006920355 -0.000523161 0.000947482 0.004764039 -0.001491895 0.006226886 -0.002074860 0.002407533 -0.000008979 0.006893472 -0.001315909 0.005279667 0.004139504 0.001185578 0.070433595 0.011052383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.495310625219 -925.495326154215 -0.000015528995 -925.495326123192 0.000000031022 -925.495326219096 -0.000000095904 -925.495326222693 -0.000000003597 -925.495326225308 -0.000000002615 -925.495326225332 -0.000000000024 -925.495326225368 -0.000000000036 -925.495326225 8 9.205616109593e+02 -5.933561774394e+03 2.196436148293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.729614 -14.017668 -13.978766 -9.999494 -9.928019 -9.920172 -9.910035 -9.909768 -9.909507 -9.909396 -9.907840 -9.907704 -9.907360 -9.906631 -9.895054 -9.894282 -9.885730 -9.885427 -9.883729 -9.883455 -9.875788 -9.865710 -0.942716 -0.831751 -0.824595 -0.783694 -0.745039 -0.714192 -0.694271 -0.678717 -0.671756 -0.668261 -0.642870 -0.615280 -0.575829 -0.566795 -0.552265 -0.548961 -0.542137 -0.525220 -0.519869 -0.493347 -0.483345 -0.478489 -0.457075 -0.434499 -0.423076 -0.419534 -0.409761 -0.401286 -0.395910 -0.392684 -0.385928 -0.379396 -0.375582 -0.375260 -0.364638 -0.359039 -0.355746 -0.342949 -0.337208 -0.336208 -0.328448 -0.326505 -0.318552 -0.317315 -0.313142 -0.309010 -0.300986 -0.294860 -0.293789 -0.290912 -0.276021 -0.272687 -0.267633 -0.263776 -0.262012 -0.260480 -0.232222 -0.227925 -0.220475 -0.196500 -0.156171 -0.044674 -0.041264 -0.024662 0.059313 0.072729 0.080678 0.086210 0.091984 0.096630 0.103491 0.107904 0.108217 0.112295 0.120041 0.122482 0.125234 0.127040 0.130192 0.133280 0.136627 0.137124 0.144733 0.149867 0.152976 0.155805 0.161045 0.164290 0.167687 0.170785 0.174144 0.179536 0.185907 0.189470 0.193253 0.198195 0.201965 0.203187 0.206237 0.207172 0.211874 0.213804 0.216849 0.218381 0.228624 0.232059 0.235410 0.240542 0.249577 0.252511 0.254783 0.261017 0.263987 0.271915 0.277859 0.284843 0.293593 0.299117 0.300771 0.304956 0.307448 0.313776 0.327950 0.332753 0.340218 0.344739 0.346863 0.350822 0.353918 0.360807 0.364481 0.367247 0.372911 0.379865 0.385289 0.387650 0.393232 0.402629 0.406073 0.412390 0.419944 0.426058 0.431673 0.436163 0.440467 0.443361 0.451703 0.460304 0.466812 0.475015 0.481624 0.485560 0.489863 0.494712 0.502172 0.508835 0.515535 0.522389 0.533215 0.551124 0.558214 0.570936 0.573686 0.591091 0.597810 0.603865 0.613059 0.615102 0.626181 0.635860 0.666571 0.679851 0.693148 0.709736 0.726842 0.760259 0.768790 0.792838 0.802501 0.829810 0.844051 0.850043 0.871842 0.885035 0.887399 0.902414 0.909218 0.923055 0.925936 0.942825 0.952496 0.965577 0.969398 0.973297 0.983557 1.004659 1.010967 1.025815 1.028915 1.037029 1.053372 1.070048 1.081912 1.086626 1.098771 1.103409 1.110424 1.119242 1.131853 1.138799 1.142975 1.148350 1.155564 1.169944 1.173053 1.194694 1.201952 1.202908 1.222151 1.237029 1.265214 1.275283 1.277277 1.327162 1.340632 1.368109 1.381523 1.415017 1.439599 1.447673 1.472008 1.518122 1.529810 1.544296 1.636122 1.795381 22.340492 22.488538 22.504062 22.542477 22.556817 22.579046 22.593845 22.601181 22.621243 22.646232 22.651960 22.676577 22.679523 22.684982 22.699331 22.705209 22.718901 22.762914 22.795440 31.483103 31.576782 41.601197 29.116944 22.045123 22.049021 15.956995 15.957837 15.954809 15.955175 15.955486 15.955991 15.958167 15.957293 15.954233 15.958342 15.954001 15.958535 15.955986 15.958703 15.957551 15.957674 15.957753 15.957408 15.956000 2.473676 1.687172 2.108636 1.482330 1.398007 1.386376 1.433973 1.580501 1.459922 1.537561 1.428102 1.523986 1.423792 1.376076 1.410032 1.481557 1.589622 1.528377 1.367621 1.379777 1.189141 1.115924 1.255434 1.076294 1.362575 1.011580 1.204077 1.114337 1.196740 1.075209 1.175488 1.227586 1.167194 1.241089 1.178227 1.313034 1.274055 1.379380 1.527995 1.355130 1.061925 1.225016 1.269854 1.181133 1.232365 1.258974 1.280872 1.148089 1.255518 1.322990 1.142066 1.241370 1.330523 1.371431 1.354130 1.353428 1.444795 1.326569 1.667049 2.265892 1.660204 1.437443 1.399470 2.101243 1.282958 1.206179 1.299995 1.315412 1.409034 1.246025 1.205057 1.283397 1.024794 1.110723 1.096941 1.188252 1.164143 1.162298 1.157891 1.195702 1.162413 1.193069 1.159844 1.090315 1.314408 1.346503 1.068754 1.084591 1.423888 1.306211 1.394816 1.250111 1.574681 1.244118 1.287604 1.232666 1.292439 1.420460 1.369680 1.399824 1.258101 1.284574 1.231746 1.190985 1.460833 1.423012 1.207510 1.305654 1.432412 1.482464 1.419251 1.314763 1.502738 1.547032 1.496537 1.396299 1.460043 1.475018 1.477552 1.458259 1.349676 1.577298 1.632535 1.844508 1.558703 1.723976 1.674124 1.662280 1.795896 1.537866 1.733135 1.715731 1.531489 1.933648 1.752060 1.984540 1.893144 1.987457 1.829746 1.759429 2.317268 2.063965 2.169822 1.749346 2.220660 2.465154 2.158343 2.350502 2.363027 2.110543 2.189452 2.391837 2.411965 2.015192 2.030763 2.052280 2.230708 2.527759 2.295276 2.142553 2.198675 2.030517 2.075055 2.181997 1.918500 1.926599 2.222174 2.067748 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85924 0.96818 0.84485 1.02849 1.08149 1.30134 0.36748 0.20742 0.42844 1.15937 0.83082 0.82997 0.76886 0.90862 0.96045 1.15690 0.04290 0.08772 0.29313 1.15911 0.83123 0.82358 0.73153 1.18840 0.99572 0.96667 0.54321 0.19820 0.17834 1.17437 0.81372 0.71215 0.65295 0.85743 0.85297 0.86017 -0.03272 -0.03410 0.03318 1.17435 0.81398 0.72239 0.59363 0.90496 0.87512 0.82522 0.06893 0.03256 0.02131 1.17426 0.81403 0.71894 0.68265 0.84682 0.89302 0.93177 0.07343 0.16865 0.21177 1.17427 0.81406 0.72949 0.65074 0.82165 0.88901 0.94933 0.01665 0.12370 0.25094 1.17431 0.81375 0.75221 0.36904 0.90751 0.92391 0.79838 -0.12496 -0.18764 0.17022 1.17429 0.81416 0.73258 0.61059 0.83447 0.87665 0.94250 0.04994 0.12731 0.21928 1.17426 0.81418 0.73155 0.61248 0.92527 0.87010 0.86603 0.11675 0.09640 0.14778 1.17425 0.81416 0.72351 0.62157 0.92741 0.89008 0.86063 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85918 0.96993 0.86195 1.03447 1.05313 1.29482 0.37097 0.23430 0.44557 1.15942 0.83082 0.82963 0.77808 0.90415 0.95261 1.14515 0.06373 0.10293 0.30518 1.15913 0.83123 0.82400 0.73975 1.16267 1.01259 0.96616 0.50227 0.23298 0.18398 1.17438 0.81373 0.71457 0.64031 0.85666 0.84934 0.86651 -0.03270 -0.06224 0.01714 1.17435 0.81401 0.72061 0.61478 0.89865 0.87803 0.82445 0.06674 0.04305 0.01745 1.17429 0.81404 0.71945 0.67643 0.84320 0.88550 0.92967 0.06423 0.16227 0.24065 1.17432 0.81410 0.72601 0.67115 0.81265 0.89117 0.92959 0.02295 0.13394 0.22742 1.17441 0.81383 0.74572 0.46581 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[X(C19H30N2O1)] 0.2009208 1.0520529 0.4200139 @ -0.000018909 0.000019260 0.000000356 0.000003837 0.000000653 -0.000018071 -0.000005113 0.000012996 0.000006492 -0.000024707 0.000013815 -0.000012188 0.000014067 0.000008700 0.000009598 0.000002089 0.000018059 -0.000012522 -0.000012402 -0.000003009 0.000024569 0.000016618 -0.000021279 0.000020861 0.000015533 0.000003598 -0.000000138 0.000014080 -0.000016596 0.000017366 -0.000002234 0.000008072 0.000002584 -0.000004256 0.000009674 -0.000000767 -0.000004448 0.000008918 -0.000010130 -0.000004781 -0.000022671 0.000000777 0.000037128 -0.000034465 -0.000030052 -0.000000170 0.000011591 0.000015574 0.000006422 0.000000322 0.000013942 -0.000017620 0.000006970 -0.000003903 0.000002459 0.000005630 -0.000003411 -0.000006424 0.000006347 -0.000003614 -0.000006298 0.000000245 0.000000048 0.000001716 0.000003038 0.000008097 -0.000001677 -0.000001041 0.000001185 -0.000008794 0.000004922 -0.000008730 0.000000833 0.000000946 -0.000005396 0.000004461 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0.000006453 272.2160999999998 AuxInfo=1/0/N:17,16,11,22,14,20,21,12,13,18,19,6,9,10,7,5,8,15,4,3,2,1/E:(6,7)(8,9)(10,11)(13,14)/CRV:4.3,6.3,7.3,10.3,11.3,17.3,18.3,22.1/rA:52O1NNCCCCC3CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2;s2;s5;s9;s10;s12s13;s1s3s4;s5;s11;s8;s8;s18;s19;s20s21;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s3;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102909 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H30N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:17,16,11,22,14,20,21,12,13,18,19,6,9,10,7,5,8,15,4,3,2,1/E:(6,7)(8,9)(10,11)(13,14)/CRV:4.3,6.3,7.3,10.3,11.3,17.3,18.3,22.1/rA:52O1NNCCCCC3CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2;s2;s5;s9;s10;s12s13;s1s3s4;s5;s11;s8;s8;s18;s19;s20s21;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s3;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1151.inp" -scrdir="/scratch/" chk=000102909-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 000102909 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000488 0.000097 0.088734 0.024006 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.396846e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.0686645127 280 648 280 83 83 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 52 52 52 1.00e+00 60 F C19H30N2O 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 0 272.2160999999998 AuxInfo=1/0/N:17,16,11,22,14,20,21,12,13,18,19,6,9,10,7,5,8,15,4,3,2,1/E:(6,7)(8,9)(10,11)(13,14)/CRV:4.3,6.3,7.3,10.3,11.3,17.3,18.3,22.1/rA:52O1NNCCCCC3CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s4;s2;s2;s5;s9;s10;s12s13;s1s3s4;s5;s11;s8;s8;s18;s19;s20s21;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s19;s3;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4110951 0.1498895 0.1464580 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16361 LenP2D= 50857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.29D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 272 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -925.001005238827 -925.167670936346 -0.166665697519 -925.292408236251 -0.124737299905 -923.643878997535 1.648529238716 -925.295896564199 -1.652017566664 -925.487807461759 -0.191910897560 -925.493690967536 -0.005883505777 -925.494475793872 -0.000784826336 -925.494945936122 -0.000470142251 -925.494966890114 -0.000020953991 -925.495202580405 -0.000235690291 -925.495200934493 0.000001645912 -925.495203428407 -0.000002493914 -925.495203478868 -0.000000050461 -925.495203557399 -0.000000078532 -925.495203562406 -0.000000005007 -925.495203562572 -0.000000000166 -925.495203562669 -0.000000000096 -925.495203562650 0.000000000019 -925.495203563 19 9.205622497514e+02 -5.933562784668e+03 2.196436666841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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= 39340 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946428. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.81D+02 6.10D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 7.96D+01 1.99D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.92D-01 4.79D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 6.45D-05 5.59D-04. 72 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 6.92D-09 8.47D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 5.93D-13 7.34D-08. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 5.34D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.20D-14 Solved reduced A of dimension 701 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.877 17.153 200.803 -1.229 15.037 197.158 379.075 41.196 364.897 -12.131 54.773 351.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6648.500S 2017-07-30T11:32:37.000+02:00 -18.72961 -14.01767 -13.97875 -9.99950 -9.92802 -9.92015 -9.91003 -9.90976 -9.90949 -9.90938 -9.90783 -9.90769 -9.90734 -9.90661 -9.89506 -9.89428 -9.88572 -9.88542 -9.88372 -9.88346 -9.87580 -9.86571 -0.94272 -0.83174 -0.82460 -0.78368 -0.74504 -0.71418 -0.69427 -0.67871 -0.67175 -0.66826 -0.64287 -0.61528 -0.57583 -0.56679 -0.55226 -0.54895 -0.54213 -0.52522 -0.51987 -0.49335 -0.48334 -0.47848 -0.45707 -0.43447 -0.42307 -0.41954 -0.40975 -0.40128 -0.39591 -0.39268 -0.38593 -0.37939 -0.37558 -0.37526 -0.36464 -0.35904 -0.35575 -0.34295 -0.33721 -0.33621 -0.32844 -0.32650 -0.31855 -0.31731 -0.31314 -0.30901 -0.30098 -0.29486 -0.29379 -0.29091 -0.27602 -0.27268 -0.26763 -0.26378 -0.26201 -0.26048 -0.23221 -0.22792 -0.22047 -0.19650 -0.15617 -0.04466 -0.04125 -0.02467 0.05931 0.07273 0.08068 0.08623 0.09201 0.09663 0.10349 0.10791 0.10822 0.11230 0.12005 0.12249 0.12525 0.12705 0.13020 0.13328 0.13663 0.13713 0.14472 0.14987 0.15298 0.15580 0.16105 0.16429 0.16769 0.17079 0.17415 0.17954 0.18591 0.18948 0.19325 0.19819 0.20197 0.20319 0.20625 0.20719 0.21189 0.21381 0.21686 0.21839 0.22863 0.23206 0.23542 0.24055 0.24958 0.25252 0.25479 0.26101 0.26399 0.27192 0.27787 0.28485 0.29361 0.29913 0.30079 0.30495 0.30746 0.31378 0.32795 0.33276 0.34023 0.34476 0.34689 0.35086 0.35394 0.36083 0.36452 0.36727 0.37293 0.37988 0.38532 0.38766 0.39324 0.40264 0.40609 0.41241 0.41995 0.42610 0.43168 0.43616 0.44048 0.44337 0.45172 0.46032 0.46683 0.47502 0.48163 0.48556 0.48987 0.49469 0.50218 0.50885 0.51554 0.52240 0.53322 0.55114 0.55822 0.57095 0.57372 0.59110 0.59780 0.60387 0.61305 0.61510 0.62619 0.63588 0.66660 0.67989 0.69316 0.70974 0.72684 0.76029 0.76879 0.79285 0.80249 0.82981 0.84405 0.85008 0.87186 0.88507 0.88743 0.90242 0.90922 0.92305 0.92594 0.94282 0.95249 0.96557 0.96939 0.97330 0.98356 1.00468 1.01097 1.02582 1.02892 1.03705 1.05340 1.07005 1.08192 1.08663 1.09877 1.10343 1.11043 1.11926 1.13185 1.13881 1.14299 1.14837 1.15557 1.16996 1.17307 1.19469 1.20196 1.20292 1.22216 1.23705 1.26523 1.27530 1.27729 1.32717 1.34065 1.36813 1.38153 1.41504 1.43962 1.44768 1.47201 1.51814 1.52983 1.54430 1.63612 1.79542 22.34050 22.48854 22.50407 22.54248 22.55683 22.57905 22.59386 22.60119 22.62125 22.64624 22.65197 22.67659 22.67953 22.68499 22.69933 22.70522 22.71890 22.76292 22.79545 31.48310 31.57679 41.60120 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256832 -0.071668 -0.614731 0.162244 -0.051630 -0.509965 -0.403035 0.322305 -0.365870 -0.348186 -0.399050 -0.392750 -0.401796 -0.397728 0.114278 -0.806538 -0.729440 -0.363265 -0.371739 -0.264844 -0.263941 -0.245882 0.240885 0.207616 0.231863 0.188893 0.255970 0.164735 0.215772 0.201835 0.166820 0.221860 0.203719 0.202249 0.191429 0.203282 0.189958 0.188850 0.212345 0.224854 0.242726 0.227569 0.226068 0.212042 0.212137 0.252664 0.226614 0.325994 0.336730 0.228808 0.225450 0.230324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.256832 -0.071668 0.047993 0.162244 0.189255 -0.070486 0.041828 0.322305 0.014637 0.020469 0.026529 0.000928 -0.008556 0.003466 0.114278 -0.111388 -0.079193 -0.110600 -0.145125 -0.036036 -0.038491 -0.015558 0.00000 -1.63905385e-01 -1.05052081e+00 -4.39173826e-01 2.50876959e+02 1.71529647e+01 2.00803366e+02 -1.22930208e+00 1.50367238e+01 1.97158188e+02 -10.0826 -3.7186 -0.0006 0.0003 0.0005 8.0430 17.1230 29.6061 42.7216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7731 29.0949 42.2711 48.3838 60.2465 70.6714 86.0749 94.2297 118.2779 141.5855 153.2618 171.8023 206.0990 222.6992 229.1845 239.0465 255.0538 262.5061 285.6285 302.3501 315.9887 326.3627 348.3843 361.0147 381.1373 404.1590 408.2330 425.3893 442.1219 449.2774 473.1074 520.6881 536.8721 560.5955 583.8792 593.9391 615.2878 620.9998 680.7690 708.2550 737.2679 754.1681 766.9339 774.8162 783.8274 803.8301 839.1911 851.4921 854.1876 856.4714 886.3372 907.2438 913.3880 934.6300 957.4093 964.8673 980.3899 988.8127 990.9520 993.0370 996.2735 1030.0382 1032.8986 1039.8613 1045.2037 1056.3026 1064.1491 1072.5857 1094.1351 1096.7354 1100.4607 1118.9696 1120.8357 1147.5950 1151.0347 1155.6711 1168.6376 1174.4156 1185.4130 1198.1633 1204.9150 1248.8195 1261.1253 1263.4635 1265.2667 1284.3207 1291.7724 1304.8798 1310.9603 1325.4444 1327.8368 1329.4781 1333.3534 1339.7176 1344.8466 1349.2267 1351.8808 1368.4101 1375.1819 1385.7969 1391.8509 1398.4950 1432.3677 1451.9907 1459.6455 1461.3669 1463.2867 1466.4927 1470.4393 1473.3027 1475.0960 1479.4726 1483.1246 1486.8833 1487.6233 1504.2940 1574.1268 1585.4711 1609.5956 1624.4405 2808.0404 2822.2949 2863.5498 2966.6248 2969.1423 2975.7341 2984.2168 2984.8269 2987.1035 2992.6896 3003.4100 3025.2723 3025.4962 3028.9583 3035.0333 3039.5819 3044.3968 3053.7447 3065.9015 3067.8342 3078.2222 3082.4354 3092.5064 3122.4188 3130.6295 3146.3736 3155.6983 3166.7319 3509.4972 3664.4504 3.0364 3.5192 3.8611 3.9964 2.9430 3.1468 3.8929 2.5029 3.8033 5.0226 3.3278 3.2642 3.0231 1.9783 1.2568 2.3291 3.1088 1.9969 1.7984 2.0254 3.7157 2.7165 2.0743 4.0932 1.9854 3.0050 2.8957 2.8234 2.6319 2.9288 2.9896 2.1328 1.1707 1.6041 2.6784 3.1245 2.8104 3.1153 3.8761 1.6877 4.4690 1.8050 2.6767 1.4988 1.4907 1.4945 1.9898 1.8473 1.9104 1.2621 2.6417 2.1623 1.8082 1.6661 1.2996 1.1891 1.3827 2.3311 4.9467 2.4840 1.3103 2.3243 2.4745 2.5330 2.2253 2.0058 2.1878 2.2438 1.8507 1.8774 1.8535 2.3448 2.4165 1.7948 1.5930 2.5004 1.9572 1.0833 2.5730 1.3411 1.2573 1.4869 1.3095 1.3697 1.2053 1.3042 1.7452 1.3225 1.2441 1.6080 1.4914 1.4200 1.3795 1.4366 1.4858 1.4694 1.4127 1.9315 2.3808 1.2234 1.1986 1.3985 2.2643 1.0910 1.0806 1.0873 1.0867 1.0740 1.0815 1.0647 1.0884 1.0531 1.3847 1.4253 1.0800 1.0516 2.0450 4.3242 5.4805 2.4801 1.0718 1.0705 1.0701 1.0621 1.0586 1.0376 1.0615 1.0611 1.0430 1.0756 1.0600 1.0992 1.0881 1.0903 1.0927 1.0875 1.1032 1.1036 1.0992 1.0995 1.0990 1.0984 1.0987 1.0845 1.0882 1.0928 1.0947 1.0996 1.0443 1.1044 0.0002 0.0018 0.0041 0.0055 0.0063 0.0093 0.0170 0.0131 0.0313 0.0593 0.0461 0.0568 0.0757 0.0578 0.0389 0.0784 0.1192 0.0811 0.0864 0.1091 0.2186 0.1705 0.1483 0.3143 0.1699 0.2892 0.2843 0.3010 0.3031 0.3483 0.3943 0.3407 0.1988 0.2970 0.5380 0.6494 0.6269 0.7078 1.0584 0.4988 1.4312 0.6049 0.9276 0.5301 0.5396 0.5689 0.8256 0.7891 0.8212 0.5455 1.2227 1.0486 0.8888 0.8575 0.7019 0.6522 0.7830 1.3429 2.8620 1.4432 0.7662 1.4529 1.5555 1.6138 1.4323 1.3186 1.4597 1.5209 1.3053 1.3305 1.3225 1.7298 1.7886 1.3927 1.2435 1.9676 1.5748 0.8803 2.1302 1.1343 1.0755 1.3662 1.2271 1.2882 1.1369 1.2675 1.7158 1.3267 1.2597 1.6644 1.5493 1.4787 1.4450 1.5192 1.5833 1.5760 1.5212 2.1310 2.6528 1.3842 1.3681 1.6115 2.7372 1.3552 1.3565 1.3681 1.3709 1.3609 1.3778 1.3616 1.3953 1.3581 1.7945 1.8566 1.4082 1.4020 2.9855 6.4043 8.3657 3.8558 4.9791 5.0239 5.1700 5.5074 5.4986 5.4132 5.5699 5.5701 5.4833 5.6759 5.6334 5.9275 5.8685 5.8935 5.9305 5.9196 6.0245 6.0636 6.0875 6.0969 6.1355 6.1491 6.1910 6.2299 6.2839 6.3742 6.4230 6.4971 7.5783 8.7380 0.2937 0.4995 1.3653 0.3967 0.0482 2.3634 2.0429 3.8186 0.8133 1.2908 1.0338 3.0414 0.3043 0.6552 1.0727 0.5041 1.0816 3.9781 1.1839 1.9908 0.6767 0.8525 0.5890 4.3544 3.8271 3.2272 0.7428 0.9042 3.7757 0.1445 2.5707 2.4348 190.4272 19.8067 16.6941 8.7872 21.2862 25.8113 3.6637 49.3571 10.1085 8.3630 3.0103 33.8148 5.8236 0.7339 0.0719 0.9629 7.7020 1.3093 5.2262 2.4920 1.8563 0.6478 3.2849 8.6749 0.6402 0.3887 0.2985 22.0639 0.2041 4.9997 9.3262 12.7699 6.1443 10.5479 0.5133 6.8303 17.2902 13.3079 15.9623 20.9288 6.2790 7.2537 6.3210 20.0843 4.3515 0.5066 0.4462 11.5229 2.6873 2.5894 2.7195 0.5190 8.2462 2.9780 50.7388 17.8797 7.9283 21.3409 12.6765 16.5884 12.9239 0.7481 8.3974 0.9184 10.1783 3.2724 2.4024 11.4958 24.2339 1.6263 5.7705 6.6554 4.3121 12.7825 13.0882 1.1297 2.7100 2.6535 6.7411 10.9441 33.4221 10.0549 5.4692 7.6585 90.8005 4.2419 26.3062 214.6513 51.5202 114.3356 119.0651 38.9878 27.0097 35.5316 34.6998 38.1555 21.4643 7.3381 17.0303 30.7073 56.6434 81.4336 24.3853 2.1664 19.9611 96.1479 47.3319 31.0839 65.0309 38.3630 22.1836 1.7737 5.1687 26.2622 35.5234 12.6128 28.7482 31.2285 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 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