Gaussian 09 GINC-KIMIK2033 CBGUSER 000145060 EM64L-G09RevD.01 21-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 296.2374999999998 0 1 AuxInfo=1/0/N:17,18,24,22,23,7,9,11,20,21,5,8,10,19,14,12,15,16,4,6,13,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,13.3,14.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CCC3CCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s14;s12;s15;s15;s3s11;s16;s16;s20;s21;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s12;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25100.inp" -scrdir="/scratch/" chk=000145060.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 000145060 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 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 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 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 13 6 12 13 19 5 6 8 25 7 26 27 10 9 28 29 11 30 31 10 32 33 34 19 37 38 16 35 36 14 15 39 40 17 18 41 20 21 42 43 44 45 46 47 22 48 23 49 24 50 24 51 52 1.2363 1.3689 1.4636 1.3998 1.1604 1.5444 1.519 1.5349 1.0994 1.5239 1.098 1.0958 1.3441 1.5268 1.0959 1.0975 1.5225 1.0956 1.0966 1.4989 1.0964 1.096 1.0874 1.4688 1.094 1.096 1.5015 1.0977 1.0983 1.5242 1.5368 1.0948 1.0927 1.5307 1.5293 1.0974 1.39 1.39 1.0956 1.0956 1.0938 1.0955 1.0952 1.0951 1.3948 1.0859 1.3949 1.0864 1.3948 1.0861 1.3949 1.086 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 6 6 12 5 5 5 6 6 8 4 4 4 7 7 26 2 2 4 5 5 5 9 9 28 4 4 4 11 11 30 7 7 7 10 10 32 6 6 9 8 8 8 19 19 37 2 2 2 16 16 35 1 1 2 13 13 13 15 15 39 14 14 14 17 17 18 12 12 20 15 15 15 42 42 43 15 15 15 45 45 46 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 13 6 8 25 8 25 25 7 26 27 26 27 27 4 10 10 9 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 9 34 34 19 37 38 37 38 38 16 35 36 35 36 36 2 14 14 15 39 40 39 40 40 17 18 41 18 41 41 20 21 21 42 43 44 43 44 44 45 46 47 46 47 47 22 48 48 23 49 49 24 50 50 24 51 51 23 52 52 115.7166 125.1827 119.0978 112.3025 108.3406 107.5708 113.3035 106.8083 108.2866 111.7968 110.7491 110.5044 108.9827 107.1779 107.4671 117.6254 119.6407 122.7154 110.7249 110.1964 109.5008 109.6855 109.7483 106.9071 111.0806 110.0058 110.864 108.0259 108.912 107.85 112.7268 110.0325 108.9503 108.5319 109.3324 107.1094 123.6632 120.2936 116.0426 110.6238 111.8745 110.2709 106.8126 109.624 107.5199 111.9739 109.2414 109.9315 109.6032 110.5279 105.3428 123.3405 118.2369 118.4209 112.6963 107.1284 111.7215 107.9809 108.9545 108.1828 111.4304 109.982 109.2547 109.8431 108.0675 108.1833 119.6412 119.654 120.7048 110.5641 111.1209 112.1471 107.8005 107.0485 107.9633 111.3915 110.7971 110.7497 107.985 108.0425 107.7354 119.6498 121.25 119.0988 119.6395 121.1811 119.1748 119.9977 120.0118 119.9904 120.0051 119.9959 119.9988 120.0031 120.0001 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A97 A98 3 3 19 19 11 11 1 1 -1 -2 180.0973 estimate D2E/DX2|estimate D2E/DX2 180.0175 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 12 12 13 13 6 6 6 13 13 13 6 6 12 12 6 6 6 8 8 8 25 25 25 5 5 8 8 25 25 5 5 5 6 6 6 25 25 25 4 4 4 26 26 26 27 27 27 2 2 4 4 5 5 5 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 32 32 33 33 2 2 35 35 36 36 1 1 1 2 2 2 13 13 13 39 39 39 40 40 40 14 14 14 18 18 18 41 41 41 14 14 14 17 17 17 41 41 41 12 12 21 21 12 12 20 20 16 16 48 48 16 16 49 49 20 20 50 50 21 21 51 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 10 4 10 16 35 36 16 35 36 1 14 1 14 7 26 27 7 26 27 7 26 27 2 10 2 10 2 10 11 30 31 11 30 31 11 30 31 9 28 29 9 28 29 9 28 29 9 34 9 34 10 32 33 10 32 33 10 32 33 19 37 38 19 37 38 19 37 38 6 34 6 34 6 34 20 21 20 21 20 21 15 39 40 15 39 40 17 18 41 17 18 41 17 18 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 22 48 22 48 23 49 23 49 24 50 24 50 24 51 24 51 23 52 23 52 22 52 22 52 -89.1092 89.3691 91.5181 -90.0036 -89.4083 148.9887 33.8586 90.005 -31.598 -146.7281 179.9995 -0.477 0.6462 -179.8302 -41.6027 80.1417 -160.8873 -167.508 -45.7636 73.2073 75.6383 -162.6173 -43.6463 -170.6383 10.9336 -47.477 134.095 71.6669 -106.7611 -56.5089 63.0479 -177.7514 178.1734 -62.2699 56.9309 59.8828 179.4395 -61.3598 59.5914 -178.8787 -61.556 -63.1646 58.3653 175.688 -179.1778 -57.6479 59.6747 -175.8232 3.8774 2.5743 -177.7251 -45.2487 76.05 -166.8027 -167.0789 -45.7803 71.3671 75.7523 -162.949 -45.8017 -179.4062 61.6388 -57.971 59.8619 -59.093 -178.7029 -57.0252 -175.9802 64.41 14.9958 -164.7165 -107.1522 73.1356 136.3329 -43.3793 -89.9834 89.9979 31.4114 -148.6072 147.0868 -32.9318 -35.2798 83.3424 -158.3461 145.172 -96.2058 22.1058 -56.407 -178.4624 62.9348 -174.5299 63.4148 -55.188 68.1897 -53.8656 -172.4684 -176.4002 -56.7343 64.2084 -54.2646 65.4013 -173.6561 63.5549 -176.7792 -55.8366 62.0182 -177.7497 -58.2546 -60.9746 59.2575 178.7526 -178.7222 -58.4901 61.005 179.9914 -0.4335 0.0102 179.5854 -179.9834 0.8104 -0.0023 -179.2085 -0.0127 179.8946 -179.5971 0.3103 -0.0031 -179.8313 179.219 -0.6091 0.0074 179.945 -179.8999 0.0376 0.0006 -179.937 179.8287 -0.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 312 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= 20100 NPrTT= 101164 LenC2= 17806 LenP2D= 55177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.35D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00193 0.00255 0.00354 0.00358 0.00375 0.00410 0.00496 0.00658 0.00687 0.00953 0.01244 0.01450 0.01550 0.01673 0.01851 0.02153 0.02156 0.02157 0.02166 0.02176 0.02191 0.02230 0.02240 0.02697 0.03044 0.03269 0.03532 0.03668 0.03906 0.04045 0.04253 0.04487 0.04644 0.04787 0.04828 0.04923 0.05056 0.05166 0.05331 0.05390 0.05477 0.05484 0.05540 0.05566 0.05620 0.05889 0.05984 0.06166 0.06388 0.07741 0.07806 0.08046 0.08266 0.08328 0.08605 0.09082 0.09360 0.09977 0.10030 0.12082 0.12185 0.12819 0.13428 0.15294 0.15583 0.15732 0.15964 0.15998 0.15999 0.16000 0.16003 0.16008 0.16017 0.16026 0.16044 0.16097 0.16220 0.16465 0.16587 0.16974 0.18354 0.19624 0.21574 0.21983 0.22060 0.22155 0.22298 0.22674 0.23214 0.23634 0.24527 0.24725 0.25354 0.25970 0.26126 0.27270 0.28439 0.28862 0.29262 0.29321 0.29513 0.29769 0.29942 0.30479 0.31501 0.31862 0.32784 0.33768 0.33822 0.33924 0.33964 0.33977 0.34034 0.34060 0.34099 0.34116 0.34137 0.34157 0.34171 0.34177 0.34194 0.34205 0.34208 0.34249 0.34278 0.34344 0.34379 0.34514 0.34682 0.35153 0.35253 0.35272 0.35274 0.35310 0.35362 0.36195 0.37002 0.41065 0.42329 0.42828 0.45635 0.46408 0.46686 0.47219 0.48114 0.49977 0.56786 0.85749 1.26144 RFO step: Lambda=-6.84398452D-09. 1 2 3 0.00134457 0.00000126 0.00000000 0.00000076 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 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 2.40769 2.74426 2.82882 2.64893 2.25523 2.93579 2.90373 2.93847 2.10743 2.91753 2.09785 2.09098 2.57121 2.91918 2.09025 2.09408 2.93711 2.09147 2.08768 2.86094 2.09994 2.09270 2.07461 2.78336 2.09003 2.09443 2.87925 2.08658 2.08958 2.89227 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2.85759 0.82074 1.73895 -0.36965 -2.40651 3.00980 -0.17911 -0.03744 3.05684 -0.75344 1.35578 -2.88994 -2.92359 -0.81437 1.22310 1.30797 -2.86599 -0.82852 -2.97210 0.22708 -0.79270 2.40649 1.25244 -1.83156 -1.06476 1.05961 3.10354 3.05095 -1.10786 0.93606 0.99487 3.11925 -1.12001 1.07279 -3.07711 -1.02795 -1.03261 1.10068 -3.13335 -3.07288 -0.93959 1.10957 -3.08006 0.04282 0.00245 3.12532 -0.80377 1.32727 -2.92455 -2.93626 -0.80522 1.22614 1.29861 -2.85353 -0.82217 -3.05916 1.10888 -0.94696 1.09587 -1.01927 -3.07511 -0.93672 -3.05186 1.17548 0.29141 -2.83152 -1.84388 1.31637 2.42554 -0.69740 -1.23952 1.89986 0.82347 -2.32033 2.92635 -0.21745 -0.81592 1.24907 -2.99027 2.37290 -1.84530 0.19855 -1.18526 2.93664 0.87353 3.05545 0.89417 -1.16895 1.00499 -1.15630 3.06378 3.11616 -1.08042 1.02672 -1.01457 1.07203 -3.10402 1.07306 -3.12352 -1.01639 1.08263 -3.11298 -1.01736 -1.08165 1.00592 3.10155 3.12167 -1.07394 1.02168 3.13817 -0.01472 -0.00126 3.12904 -3.14036 0.00834 -0.00096 -3.13544 0.00175 3.13413 -3.12834 0.00404 0.00269 -3.13604 3.13716 -0.00157 -0.00002 3.13641 -3.13239 0.00404 -0.00218 -3.13862 3.13654 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.009449 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.597818e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 13 6 12 13 19 5 6 8 25 7 26 27 10 9 28 29 11 30 31 10 32 33 34 19 37 38 16 35 36 14 15 39 40 17 18 41 20 21 42 43 44 45 46 47 22 48 23 49 24 50 24 51 52 1.2741 1.4522 1.4969 1.4018 1.1934 1.5536 1.5366 1.555 1.1152 1.5439 1.1101 1.1065 1.3606 1.5448 1.1061 1.1081 1.5543 1.1068 1.1048 1.5139 1.1112 1.1074 1.0978 1.4729 1.106 1.1083 1.5236 1.1042 1.1058 1.5305 1.5539 1.1094 1.1035 1.5467 1.5451 1.1074 1.4202 1.4162 1.1056 1.108 1.1059 1.1078 1.1058 1.1063 1.4116 1.0963 1.4145 1.0977 1.416 1.096 1.4133 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 5 5 5 6 6 8 4 4 4 7 7 26 2 2 4 5 5 5 9 9 28 4 4 4 11 11 30 7 7 7 10 10 32 6 6 9 8 8 8 19 19 37 2 2 2 16 16 35 1 1 2 13 13 13 15 15 39 14 14 14 17 17 18 12 12 20 15 15 15 42 42 43 15 15 15 45 45 46 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 13 6 8 25 8 25 25 7 26 27 26 27 27 4 10 10 9 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 9 34 34 19 37 38 37 38 38 16 35 36 35 36 36 2 14 14 15 39 40 39 40 40 17 18 41 18 41 41 20 21 21 42 43 44 43 44 44 45 46 47 46 47 47 22 48 48 23 49 49 24 50 50 24 51 51 23 52 52 116.4559 125.6232 117.7144 110.6931 111.9008 107.866 110.9646 108.1268 107.0996 112.2776 108.7409 109.8474 109.1207 109.7437 106.9585 116.8537 119.5867 123.4783 110.5603 110.2312 109.407 110.3092 109.2506 107.0058 112.2553 109.6842 109.6487 109.3061 108.8928 106.905 111.5229 110.1568 110.4397 109.7333 109.1169 105.7016 123.9772 118.1722 117.8424 112.5442 110.7036 109.818 108.1713 108.5282 106.8855 112.9302 105.8236 108.2556 110.348 110.3404 108.9761 120.6421 120.4611 118.8404 112.3259 106.2056 111.8799 108.3804 110.2222 107.5747 111.4084 110.2239 106.7449 111.1132 108.2289 108.9742 119.894 121.1133 118.9926 110.7144 110.9294 111.3289 107.7317 107.6526 108.341 111.1142 110.8711 111.3868 107.5976 107.8876 107.8203 120.4055 118.8991 120.6923 120.696 119.5695 119.7333 120.2523 119.8272 119.9184 119.9877 119.9959 120.0162 119.6657 120.192 120.1416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A97 3 19 11 1 -1 179.408 -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 12 12 13 13 6 6 6 13 13 13 6 6 12 12 6 6 6 8 8 8 25 25 25 5 5 8 8 25 25 5 5 5 6 6 6 25 25 25 4 4 4 26 26 26 27 27 27 2 2 4 4 5 5 5 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 32 32 33 33 2 2 35 35 36 36 1 1 1 2 2 2 13 13 13 39 39 39 40 40 40 14 14 14 18 18 18 41 41 41 14 14 14 17 17 17 41 41 41 12 12 21 21 12 12 20 20 16 16 48 48 16 16 49 49 20 20 50 50 21 21 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 10 4 10 16 35 36 16 35 36 1 14 1 14 7 26 27 7 26 27 7 26 27 2 10 2 10 2 10 11 30 31 11 30 31 11 30 31 9 28 29 9 28 29 9 28 29 9 34 9 34 10 32 33 10 32 33 10 32 33 19 37 38 19 37 38 19 37 38 6 34 6 34 6 34 20 21 20 21 20 21 15 39 40 15 39 40 17 18 41 17 18 41 17 18 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 22 48 22 48 23 49 23 49 24 50 24 50 24 51 24 51 23 52 23 52 22 52 22 -75.6382 101.1968 109.7253 -73.4398 -75.4983 163.683 46.979 99.5781 -21.2406 -137.9446 172.4315 -10.2872 -2.1443 175.1371 -43.1688 77.6813 -165.5799 -167.5063 -46.6563 70.0826 74.9423 -164.2076 -47.4688 -170.2877 13.0122 -45.4176 137.8824 71.7603 -104.9398 -61.0237 60.6977 177.8048 174.7904 -63.4881 53.6189 56.9859 178.7073 -64.1856 61.4656 -176.3051 -58.8978 -59.1654 63.0639 -179.5288 -176.0646 -53.8353 63.572 -176.4767 2.454 0.1377 179.0684 -46.0526 76.0471 -167.5644 -168.2362 -46.1365 70.252 74.4043 -163.496 -47.1075 -175.2951 63.5159 -54.2761 62.7678 -58.4212 -176.2132 -53.6905 -174.8795 67.3285 16.6982 -162.2358 -105.6454 75.4207 138.9744 -39.9596 -71.1241 108.7477 47.0835 -133.0448 167.5719 -12.5563 -46.7267 71.5893 -171.3094 135.9869 -105.6971 11.4042 -67.9066 168.261 50.0521 175.0688 51.2365 -66.9725 57.586 -66.2463 175.5447 178.5445 -61.902 58.8287 -58.1284 61.4251 -177.8442 61.4836 -178.9629 -58.2322 62.0288 -178.3621 -58.2915 -61.9744 57.6347 177.7053 178.8589 -61.5319 58.5387 179.8029 -0.8364 -0.0716 179.2891 -179.9272 0.4798 -0.0543 -179.6474 0.0994 179.5727 -179.2498 0.2235 0.1527 -179.6819 179.7451 -0.0895 -0.0008 179.7043 -179.4736 0.2315 -0.1243 -179.8295 179.7103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:17,18,24,22,23,7,9,11,20,21,5,8,10,19,14,12,15,16,4,6,13,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,13.3,14.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CCC3CCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s14;s12;s15;s15;s3s11;s16;s16;s20;s21;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s12;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904075 0.1635382 0.1347752 -9.94434 -9.93980 -9.93247 -9.92319 -9.91611 -9.90812 -9.90698 -9.90695 -9.90591 -9.90367 -9.90285 -9.90192 -9.90164 -9.90043 -9.89606 -9.89200 -9.89175 -9.87285 -9.86482 -0.96106 -0.88472 -0.85053 -0.79076 -0.78196 -0.74980 -0.73293 -0.71138 -0.69190 -0.68543 -0.68005 -0.65338 -0.62345 -0.61124 -0.60760 -0.57861 -0.55703 -0.55040 -0.53903 -0.52210 -0.50188 -0.48953 -0.47442 -0.46058 -0.45763 -0.44506 -0.43630 -0.42698 -0.41768 -0.41480 -0.40823 -0.40232 -0.39903 -0.39044 -0.38209 -0.38026 -0.37762 -0.36785 -0.36401 -0.36221 -0.35125 -0.34701 -0.33860 -0.33288 -0.32973 -0.32567 -0.32107 -0.31801 -0.30652 -0.30410 -0.30203 -0.29980 -0.29829 -0.29581 -0.28946 -0.28490 -0.28365 -0.27650 -0.27452 -0.23518 -0.22940 -0.22747 -0.20632 -0.19558 -0.04232 -0.03588 -0.02941 -0.01581 -0.00080 0.00144 0.05781 0.06540 0.07235 0.08042 0.09058 0.09507 0.09779 0.10452 0.10697 0.10991 0.11382 0.11886 0.12213 0.12758 0.13044 0.13523 0.13623 0.13950 0.14314 0.14540 0.14961 0.15518 0.15789 0.16345 0.16636 0.16968 0.17626 0.17755 0.18118 0.18569 0.19034 0.19282 0.19464 0.20000 0.20288 0.20720 0.21129 0.21417 0.21908 0.22298 0.23211 0.23828 0.23874 0.24705 0.25337 0.25635 0.26669 0.26920 0.27572 0.27725 0.28519 0.28805 0.29265 0.29452 0.30243 0.30532 0.30807 0.31313 0.31658 0.32247 0.32693 0.33214 0.33728 0.34127 0.34713 0.35167 0.35660 0.35756 0.36356 0.37138 0.37577 0.37624 0.37879 0.39026 0.39314 0.40472 0.41149 0.41318 0.42141 0.42623 0.42863 0.43126 0.43599 0.43853 0.44268 0.44920 0.46076 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -2.2155 -5.2708 -3.7309 6.8271 -166.4412 -140.3971 -147.9536 -10.6681 -9.3622 -4.2171 -14.8439 11.2002 3.6437 -10.6681 -9.3622 -4.2171 -267.3794 -34.3614 14.3005 1.4532 -52.0749 -80.7657 -19.5772 -24.0027 -6.4087 -24.5843 -8072.1322 -3419.6571 -1661.9718 -318.9320 -422.5224 6.6221 7.7868 -19.9405 43.5682 -1677.2602 -1653.0577 -870.4673 7.4953 27.3858 -46.8631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:17,18,24,22,23,7,9,11,20,21,5,8,10,19,14,12,15,16,4,6,13,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,13.3,14.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CCC3CCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s14;s12;s15;s15;s3s11;s16;s16;s20;s21;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s12;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2499783 0.1664171 0.1362993 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= 286 286 286 286 286 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 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= 20100 NPrTT= 101164 LenC2= 17723 LenP2D= 54771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.30D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 284 284 284 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.830855640231 -999.842240265898 -0.011384625667 -1000.14801056970 -0.305770303801 -999.020770237441 1.127240332259 -1000.24925090176 -1.228480664317 -1000.34745082983 -0.098199928069 -1000.35924714787 -0.011796318042 -1000.36100662215 -0.001759474278 -1000.36122698480 -0.000220362655 -1000.36129028081 -0.000063296002 -1000.36147785757 -0.000187576765 -1000.36148448483 -0.000006627262 -1000.36148096172 0.000003523116 -1000.36148545828 -0.000004496567 -1000.36148568082 -0.000000222536 -1000.36148568560 -0.000000004783 -1000.36148568593 -0.000000000323 -1000.36148568583 0.000000000094 -1000.36148568590 -0.000000000070 -1000.36148569 19 9.966444424919e+02 -6.513461870820e+03 2.422338667600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.71645971e-01 -2.07370431e+00 -1.46785586e+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 8 7 7 6 6 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 -0.023903105 0.020096225 0.038095494 -0.008032051 0.040547638 0.033819666 0.050487318 0.047075117 0.024670514 0.006447519 -0.005046238 -0.007351412 -0.006568219 -0.007508960 0.000273888 0.025203193 -0.023899215 -0.032662668 -0.000946383 -0.000435351 -0.002724708 -0.005836527 0.003138033 0.000354157 -0.001610130 -0.002294081 0.000328035 -0.003235980 -0.007299388 -0.014656852 0.012210275 0.004546450 0.006130201 -0.003506511 0.000266869 0.019631575 0.018267505 -0.015284819 -0.027282151 -0.002106046 0.000027910 -0.001860667 -0.004987401 0.001657247 -0.002640767 0.018899318 -0.002826846 0.008356902 -0.004325811 0.001962333 0.000644422 0.003793070 0.000931987 0.001886391 -0.045803524 -0.046925135 -0.019708159 -0.007648688 0.013934061 0.005061341 -0.004626055 -0.012241501 -0.005729086 -0.006429030 0.009205236 0.001491463 -0.004421262 -0.009783553 -0.006713113 -0.012798951 -0.000269600 -0.005032692 0.000194967 -0.005735512 0.008868202 0.003276032 0.006141390 -0.002657767 0.006341642 -0.002027755 0.003444964 0.002724938 -0.004498711 -0.004611935 -0.003307412 -0.004205935 0.004207571 -0.000673388 0.003522671 -0.003899541 -0.002023445 0.003499747 0.003648052 0.002083479 0.002425715 -0.008991251 -0.006661189 -0.001689598 -0.005051022 -0.005610342 0.005135250 0.001782357 0.001684550 0.006862814 0.001824383 0.003640863 -0.005187611 -0.003334980 0.001225635 -0.004009114 -0.005376896 0.000032546 -0.005094309 0.005445559 0.007621556 -0.000085646 0.002248085 0.001918162 -0.005629811 -0.005556614 -0.000175129 0.001385316 0.006348666 -0.001377847 0.005991431 -0.003181288 -0.000441400 -0.004945174 -0.006719586 -0.003273517 -0.001979781 0.005317787 -0.000368594 -0.004278625 -0.006340178 -0.001391765 0.005907483 -0.002249611 0.008027773 0.000396237 0.001183184 0.005862122 0.003506125 0.002768115 0.005595959 -0.004414740 0.000308148 -0.003976852 0.005140102 0.001394106 -0.002857905 -0.005505033 -0.003137671 -0.006613964 -0.000201344 -0.002062613 0.050487318 0.012174599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.38719412168 -1000.38717332605 0.000020795624 -1000.38729380889 -0.000120482836 -1000.38729867380 -0.000004864916 -1000.38729490077 0.000003773037 -1000.38729973802 -0.000004837254 -1000.38729991540 -0.000000177381 -1000.38729991902 -0.000000003623 -1000.38729991927 -0.000000000242 -1000.38729991939 -0.000000000129 -1000.38729991938 0.000000000020 -1000.38729992 11 9.950227700151e+02 -6.446184370792e+03 2.389661572371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.728085 -14.035870 -14.015445 -9.995837 -9.953159 -9.951281 -9.949209 -9.936719 -9.931128 -9.923013 -9.916399 -9.914282 -9.913291 -9.913243 -9.910006 -9.909560 -9.909006 -9.908577 -9.907332 -9.902335 -9.901010 -9.899596 -9.880318 -9.879329 -0.942694 -0.859990 -0.838439 -0.781005 -0.773831 -0.742951 -0.730268 -0.703491 -0.689898 -0.681605 -0.675234 -0.649808 -0.619406 -0.611238 -0.608762 -0.572463 -0.552955 -0.547168 -0.534258 -0.517674 -0.501112 -0.486551 -0.469196 -0.459407 -0.451497 -0.440540 -0.432367 -0.420386 -0.415402 -0.408674 -0.405654 -0.401052 -0.395574 -0.386994 -0.383000 -0.375842 -0.374622 -0.368814 -0.362226 -0.359066 -0.350449 -0.348716 -0.337253 -0.335290 -0.329896 -0.327561 -0.320922 -0.316746 -0.307353 -0.305298 -0.302041 -0.299410 -0.297779 -0.292604 -0.289845 -0.288303 -0.283807 -0.279477 -0.277138 -0.236432 -0.227967 -0.225892 -0.205386 -0.197344 -0.047442 -0.041029 -0.036772 -0.023122 -0.012281 -0.011343 0.052602 0.060201 0.069052 0.075064 0.083062 0.086799 0.093873 0.096721 0.098142 0.102248 0.111842 0.113163 0.117278 0.121422 0.127812 0.130826 0.133950 0.134787 0.136960 0.138475 0.143833 0.145183 0.148786 0.151615 0.155525 0.166753 0.167897 0.172938 0.174934 0.179037 0.180397 0.184056 0.184585 0.193882 0.199068 0.199873 0.203037 0.203482 0.209106 0.215310 0.219430 0.222102 0.228714 0.238593 0.240713 0.249482 0.254237 0.260211 0.262975 0.263483 0.273521 0.279478 0.284945 0.285902 0.291967 0.297575 0.301255 0.308663 0.311263 0.314371 0.320227 0.326855 0.328638 0.334729 0.337935 0.341849 0.345660 0.351050 0.352844 0.356464 0.366235 0.370667 0.372308 0.380473 0.386936 0.396086 0.398890 0.402410 0.405512 0.407806 0.413324 0.422155 0.427111 0.428714 0.437317 0.441266 0.446300 0.458735 0.463777 0.463928 0.478188 0.484735 0.489039 0.491567 0.499711 0.506065 0.509077 0.514754 0.521140 0.529889 0.540668 0.554674 0.577919 0.581129 0.591610 0.603540 0.613228 0.629758 0.632313 0.635182 0.652768 0.660187 0.665770 0.674424 0.678896 0.692259 0.713355 0.721909 0.740104 0.754189 0.767361 0.789049 0.803584 0.815960 0.838335 0.846567 0.868132 0.880774 0.889340 0.906748 0.909442 0.913122 0.933907 0.940471 0.949077 0.962281 0.969145 0.984997 0.996772 1.017663 1.023907 1.029402 1.039268 1.047980 1.054923 1.062153 1.069174 1.074370 1.086355 1.097690 1.099621 1.117542 1.125033 1.134967 1.139606 1.142966 1.169227 1.172954 1.187665 1.192435 1.197769 1.218092 1.254438 1.269454 1.277916 1.284983 1.307654 1.319015 1.333572 1.373050 1.380817 1.417994 1.444427 1.454288 1.499213 1.531170 1.609004 1.770603 22.314740 22.390022 22.448703 22.489427 22.535699 22.547853 22.555557 22.561107 22.584268 22.621003 22.630425 22.644574 22.653635 22.654351 22.656847 22.668109 22.680274 22.687226 22.696912 22.733596 22.778539 31.483122 31.571251 41.595715 29.117224 22.045263 22.047961 15.957514 15.956974 15.949120 15.956243 15.956744 15.957678 15.957227 15.955274 15.954507 15.957318 15.957646 15.957990 15.955845 15.954977 15.956314 15.955834 15.954457 15.959860 15.955375 15.957048 15.956991 2.396877 2.039107 2.205620 1.442357 1.479014 1.431072 1.371561 1.535468 1.492194 1.641426 1.608910 1.527213 1.490483 1.357248 1.511620 1.474527 1.404988 1.438562 1.511640 1.441579 1.345690 1.116267 1.108594 1.178310 1.201657 0.991663 1.216637 1.240060 1.169905 1.195163 1.266640 1.113076 1.159606 1.377108 1.052525 1.195190 1.206238 1.258768 1.146807 1.336048 1.256910 1.229011 1.354459 1.393110 1.217976 1.275948 1.125226 1.266070 1.409504 1.424819 1.496645 1.505245 1.360892 1.452569 1.416350 1.339660 1.432306 1.415143 1.180005 1.421918 1.166832 1.227315 1.926203 2.248466 1.455058 1.381451 1.530769 2.010122 1.773904 1.708663 1.258788 1.130887 1.223340 1.159182 1.191688 1.493103 1.072232 1.151589 1.229244 1.101914 1.284986 1.078648 1.201702 1.266271 1.124831 1.084739 1.198099 1.201367 1.207789 1.327553 1.235583 1.309548 1.318152 1.370760 1.182240 1.511573 1.257098 1.045308 1.384999 1.365156 1.338182 1.355994 1.447394 1.237810 1.302433 1.206639 1.374565 1.437780 1.481706 1.390356 1.235917 1.218262 1.264579 1.752847 1.586534 1.449149 1.383471 1.600778 1.400859 1.281589 1.444129 1.485419 1.477403 1.496878 1.678567 1.503610 1.459157 1.554837 1.465239 1.431121 1.497967 1.616035 1.577372 1.638150 1.599199 1.607685 1.841275 1.726508 1.596555 1.889056 1.787068 1.597780 1.835309 1.734691 1.843330 1.662132 1.897597 1.991941 1.844152 1.950482 1.975481 1.908017 1.796617 2.240462 2.185281 2.187738 1.827632 1.879657 2.415770 1.938150 2.138837 2.237224 2.256063 1.996911 2.173535 2.087068 2.108323 2.732744 2.096947 1.844748 1.920946 2.394057 2.008662 2.125782 2.228008 2.081036 2.587216 2.119290 2.111276 2.459438 2.044838 2.095163 1.830406 2.264946 2.021718 2.133217 1.992858 2.390901 2.334561 2.097001 2.188191 2.576373 3.454396 2.544752 2.869214 2.845414 2.904297 2.855383 3.145203 2.981655 2.686565 2.894773 3.159871 3.053988 2.941183 3.053212 2.891701 3.008027 2.984610 3.043856 2.882738 2.944333 2.911476 2.917497 2.856437 2.861032 2.874676 2.777115 2.753615 2.734019 2.837377 2.764342 2.699523 2.635925 2.656996 2.712911 2.722099 2.690457 2.677343 2.656398 2.733107 2.729479 2.693451 2.728225 2.743394 3.006906 3.181121 3.065843 2.889280 2.911593 2.812323 2.960428 2.921415 2.878024 3.086535 3.119829 3.973217 5.202831 57.408463 57.411269 57.410023 57.415945 57.410562 57.406820 57.405700 57.407227 57.413155 57.401371 57.399303 57.396973 57.386330 57.390833 57.385479 57.384064 57.395822 57.377069 57.390524 57.393588 57.381668 80.061002 80.071082 105.842181 9.950227700151D+02 PT17610.100S 2017-07-21T22:36:50.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.96591 0.85670 1.11298 1.19221 1.10454 0.36998 0.34108 0.31551 1.15907 0.83098 0.80946 0.75910 1.09805 0.97613 1.05894 0.30748 0.03358 0.17913 1.16036 0.82967 0.94725 0.73035 0.95280 0.93339 0.85845 0.18436 0.19188 0.20324 1.17427 0.81395 0.72270 0.57924 0.86309 0.88709 0.89638 -0.00307 0.07155 0.10200 1.17424 0.81420 0.72163 0.63335 0.89414 0.90486 0.88236 0.15149 0.17269 0.11905 1.17427 0.81386 0.75362 0.35234 0.88717 0.83194 0.88953 -0.03626 0.04695 -0.07149 1.17424 0.81421 0.72153 0.62990 0.88052 0.89146 0.90971 0.10933 0.14495 0.17824 1.17424 0.81412 0.72517 0.63892 0.85048 0.89877 0.93556 0.05227 0.08934 0.24611 1.17421 0.81422 0.72569 0.61847 0.90833 0.88812 0.90499 0.13455 0.12213 0.16067 1.17440 0.81390 0.74785 0.58226 0.88652 0.83744 0.88294 0.16114 0.17306 0.09954 1.17418 0.81416 0.72603 0.65343 0.87586 0.89738 0.94369 0.08568 0.12820 0.17724 1.17421 0.81407 0.72705 0.73581 0.85711 0.94693 0.87558 0.08604 0.25512 0.17358 1.17451 0.81398 0.78833 0.27416 0.80650 0.84219 0.84659 0.12557 0.06283 0.10706 1.17422 0.81403 0.72713 0.64894 0.90244 0.90115 0.89994 0.17849 0.10902 0.14816 1.17430 0.81415 0.72478 0.53996 0.86139 0.86581 0.89811 -0.00613 0.10642 0.08071 1.17434 0.81391 0.75928 0.33022 0.89545 0.90876 0.81315 -0.14905 -0.16961 0.09877 1.17422 0.81428 0.72507 0.69237 0.88433 0.91979 0.92004 0.15425 0.21349 0.22938 1.17423 0.81427 0.72628 0.68614 0.90513 0.91882 0.89610 0.19106 0.22539 0.18255 1.17462 0.81365 0.78286 0.32156 0.87039 0.85550 0.80657 0.17335 0.17860 0.20776 1.17435 0.81398 0.75471 0.54505 0.91542 0.91654 0.80512 0.05024 0.19435 0.23469 1.17434 0.81398 0.75334 0.52383 0.92305 0.91256 0.80496 0.08055 0.20293 0.20168 1.17438 0.81410 0.75609 0.51027 0.92107 0.90876 0.79565 0.06526 0.11781 0.17668 1.17437 0.81411 0.75470 0.51188 0.91443 0.90977 0.80450 0.01803 0.12010 0.23356 1.17438 0.81413 0.75579 0.51886 0.93012 0.89422 0.80121 0.15484 0.00986 0.19078 0.52011 0.25498 0.51770 0.26470 0.52195 0.26016 0.51898 0.26282 0.51845 0.27058 0.51938 0.24118 0.51740 0.22784 0.51542 0.25960 0.51680 0.25617 0.51752 0.22663 0.51175 0.22305 0.51847 0.26392 0.51265 0.21429 0.51004 0.24075 0.51652 0.24663 0.51731 0.25326 0.51827 0.24301 0.51564 0.27401 0.51542 0.28983 0.51472 0.22762 0.51546 0.28192 0.51532 0.26135 0.51611 0.26903 0.51634 0.20163 0.52130 0.23429 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0.26021 0.26297 0.26348 0.27352 0.27948 0.28495 0.28590 0.29197 0.29757 0.30125 0.30866 0.31126 0.31437 0.32023 0.32685 0.32864 0.33473 0.33793 0.34185 0.34566 0.35105 0.35284 0.35646 0.36623 0.37067 0.37231 0.38047 0.38694 0.39609 0.39889 0.40241 0.40551 0.40781 0.41332 0.42215 0.42711 0.42871 0.43732 0.44127 0.44630 0.45873 0.46378 0.46393 0.47819 0.48474 0.48904 0.49157 0.49971 0.50606 0.50908 0.51475 0.52114 0.52989 0.54067 0.55467 0.57792 0.58113 0.59161 0.60354 0.61323 0.62976 0.63231 0.63518 0.65277 0.66019 0.66577 0.67442 0.67890 0.69226 0.71335 0.72191 0.74010 0.75419 0.76736 0.78905 0.80358 0.81596 0.83833 0.84657 0.86813 0.88077 0.88934 0.90675 0.90944 0.91312 0.93391 0.94047 0.94908 0.96228 0.96914 0.98500 0.99677 1.01766 1.02391 1.02940 1.03927 1.04798 1.05492 1.06215 1.06917 1.07437 1.08636 1.09769 1.09962 1.11754 1.12503 1.13497 1.13961 1.14297 1.16923 1.17295 1.18767 1.19243 1.19777 1.21809 1.25444 1.26945 1.27792 1.28498 1.30765 1.31901 1.33357 1.37305 1.38082 1.41799 1.44443 1.45429 1.49921 1.53117 1.60900 1.77060 22.31474 22.39002 22.44870 22.48943 22.53570 22.54785 22.55556 22.56111 22.58427 22.62100 22.63043 22.64457 22.65363 22.65435 22.65685 22.66811 22.68027 22.68723 22.69691 22.73360 22.77854 31.48312 31.57125 41.59571 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V -18.72808 -14.03587 -14.01545 -9.99584 -9.95316 -9.95128 -9.94921 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14.1260 -0.6818 -4.1201 -13.3125 -6.5316 -262.3692 -34.2370 -31.8551 2.6994 -18.2542 -117.3719 -39.1333 -16.3676 -11.5428 0.1893 -7462.8800 -3702.5503 -2185.4265 -2.6069 -632.7702 23.4246 165.0605 -153.0218 266.9252 -1579.8876 -1836.9264 -998.4874 110.1000 15.5927 -12.5452 0 -1000.3872999 6.59E-9 4.199E-6 -9.9954307,10.5023173,-0.5068866,-3.063208,-9.8975025,-4.8560575 C01 [X(C21H28N2O1)] -0.8666862 -1.8343908 -1.9500521 @ -0.000000069 -0.000000047 0.000006857 -0.000017798 -0.000002547 -0.000013972 -0.000004371 -0.000011399 -0.000000082 0.000001770 -0.000001531 -0.000004990 -0.000004400 0.000002313 0.000002646 0.000000113 -0.000000296 0.000012541 0.000000368 0.000000897 -0.000002295 -0.000000718 -0.000000499 0.000005165 0.000004092 0.000003498 -0.000000696 -0.000000271 0.000004736 -0.000008354 0.000002941 -0.000005372 0.000001072 0.000002358 -0.000002391 0.000001533 0.000014490 0.000004649 -0.000003131 -0.000005116 -0.000002141 0.000012442 0.000000630 0.000002199 0.000004285 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0.000001105 0.000003795 0.000001300 0.000003877 0.000002691 0.000002850 0.000002512 0.000001811 0.000000444 0.000002365 0.000006643 0.000002500 0.000000525 0.000009486 -0.000000258 -0.000000616 0.000008013 0.000001204 -0.000001238 0.000000744 -0.000003315 -0.000000627 -0.000003241 -0.000000182 -0.000000712 -0.000001967 -0.000002169 0.000000893 -0.000006639 -0.000000199 0.000001444 -0.000003872 296.2374999999998 AuxInfo=1/0/N:17,18,24,22,23,7,9,11,20,21,5,8,10,19,14,12,15,16,4,6,13,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,13.3,14.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CCC3CCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s14;s12;s15;s15;s3s11;s16;s16;s20;s21;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s12;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000145060 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:17,18,24,22,23,7,9,11,20,21,5,8,10,19,14,12,15,16,4,6,13,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,13.3,14.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CCC3CCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s14;s12;s15;s15;s3s11;s16;s16;s20;s21;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s12;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13545.inp" -scrdir="/scratch/" chk=000145060-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 000145060 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 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 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 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000372 0.000086 0.120985 0.024032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.473293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.1127065861 296 688 296 88 88 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 C21H28N2O 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 0 296.2374999999998 AuxInfo=1/0/N:17,18,24,22,23,7,9,11,20,21,5,8,10,19,14,12,15,16,4,6,13,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,13.3,14.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CCC3CCC2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s14;s12;s15;s15;s3s11;s16;s16;s20;s21;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s12;s11;s11;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2499783 0.1664171 0.1362993 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= 20100 NPrTT= 101164 LenC2= 17723 LenP2D= 54771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.30D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 286 286 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.885745542286 -999.820165828952 0.065579713335 -1000.14702503176 -0.326859202806 -1000.18401891073 -0.036993878976 -1000.37857989824 -0.194560987502 -1000.38329273602 -0.004712837784 -1000.38655327686 -0.003260540842 -1000.38705609368 -0.000502816814 -1000.38710314131 -0.000047047634 -1000.38723717406 -0.000134032748 -1000.38723970814 -0.000002534082 -1000.38723074467 0.000008963468 -1000.38724505619 -0.000014311513 -1000.38724559136 -0.000000535174 -1000.38724561274 -0.000000021382 -1000.38724561374 -0.000000000995 -1000.38724561395 -0.000000000209 -1000.38724561402 -0.000000000073 -1000.38724561 18 9.950230638559e+02 -6.446184850971e+03 2.389661834915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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. Fock matrices will be formed incrementally for 20 cycles. 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.29D+02 7.39D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.26D+02 2.56D+00. 156 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 5.25D-01 7.76D-02. 156 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 3.32D-04 1.30D-03. 76 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 3.76D-08 3.78D-05. 4 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.76D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.12D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 707 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.786 -5.917 234.615 21.760 -16.443 198.605 421.301 -3.350 418.644 57.703 -54.311 368.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10111.200S 2017-07-21T23:19:12.000+02:00 -18.72809 -14.03584 -14.01545 -9.99583 -9.95315 -9.95128 -9.94918 -9.93672 -9.93111 -9.92300 -9.91639 -9.91427 -9.91330 -9.91325 -9.91001 -9.90956 -9.90901 -9.90858 -9.90733 -9.90233 -9.90102 -9.89960 -9.88032 -9.87933 -0.94269 -0.85998 -0.83844 -0.78101 -0.77383 -0.74295 -0.73027 -0.70349 -0.68989 -0.68160 -0.67523 -0.64981 -0.61940 -0.61124 -0.60876 -0.57246 -0.55295 -0.54717 -0.53426 -0.51768 -0.50111 -0.48654 -0.46920 -0.45940 -0.45150 -0.44054 -0.43238 -0.42038 -0.41540 -0.40867 -0.40565 -0.40105 -0.39557 -0.38699 -0.38300 -0.37584 -0.37462 -0.36882 -0.36222 -0.35906 -0.35045 -0.34871 -0.33725 -0.33529 -0.32989 -0.32756 -0.32092 -0.31675 -0.30735 -0.30530 -0.30204 -0.29941 -0.29778 -0.29260 -0.28984 -0.28830 -0.28381 -0.27948 -0.27714 -0.23642 -0.22797 -0.22589 -0.20538 -0.19735 -0.04743 -0.04102 -0.03677 -0.02311 -0.01228 -0.01135 0.05260 0.06020 0.06905 0.07507 0.08307 0.08680 0.09387 0.09673 0.09814 0.10224 0.11184 0.11315 0.11728 0.12142 0.12781 0.13083 0.13395 0.13481 0.13696 0.13848 0.14383 0.14518 0.14879 0.15162 0.15552 0.16676 0.16790 0.17294 0.17494 0.17904 0.18040 0.18405 0.18459 0.19387 0.19908 0.19987 0.20304 0.20348 0.20911 0.21532 0.21944 0.22213 0.22872 0.23859 0.24071 0.24948 0.25424 0.26020 0.26297 0.26349 0.27352 0.27948 0.28495 0.28590 0.29196 0.29758 0.30125 0.30867 0.31126 0.31439 0.32027 0.32686 0.32865 0.33473 0.33794 0.34184 0.34566 0.35105 0.35284 0.35647 0.36626 0.37069 0.37231 0.38047 0.38694 0.39610 0.39890 0.40243 0.40553 0.40781 0.41335 0.42217 0.42714 0.42874 0.43730 0.44125 0.44630 0.45873 0.46378 0.46395 0.47820 0.48475 0.48905 0.49156 0.49969 0.50608 0.50909 0.51476 0.52114 0.52989 0.54065 0.55469 0.57791 0.58114 0.59160 0.60353 0.61323 0.62976 0.63232 0.63520 0.65280 0.66021 0.66578 0.67441 0.67893 0.69226 0.71341 0.72192 0.74012 0.75421 0.76740 0.78904 0.80358 0.81598 0.83831 0.84658 0.86812 0.88078 0.88934 0.90675 0.90945 0.91312 0.93391 0.94046 0.94908 0.96230 0.96914 0.98498 0.99679 1.01766 1.02391 1.02940 1.03928 1.04800 1.05493 1.06217 1.06917 1.07438 1.08636 1.09770 1.09965 1.11755 1.12503 1.13497 1.13961 1.14296 1.16923 1.17296 1.18767 1.19244 1.19777 1.21810 1.25444 1.26946 1.27792 1.28499 1.30767 1.31902 1.33359 1.37306 1.38083 1.41800 1.44443 1.45430 1.49925 1.53120 1.60903 1.77059 22.31474 22.39003 22.44871 22.48943 22.53570 22.54786 22.55556 22.56111 22.58427 22.62100 22.63043 22.64457 22.65364 22.65435 22.65685 22.66811 22.68028 22.68723 22.69693 22.73362 22.77854 31.48312 31.57128 41.59571 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 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 -0.284414 -0.260262 -0.015378 -0.120203 -0.452935 0.373638 -0.431129 -0.416503 -0.450119 -0.317316 -0.447643 -0.596851 0.170938 -0.489178 -0.045019 0.530640 -0.706674 -0.711955 -0.163291 -0.381268 -0.427505 -0.233925 -0.227254 -0.240938 0.208400 0.203039 0.212411 0.212659 0.209524 0.230731 0.248498 0.219381 0.227552 0.234582 0.273615 0.207260 0.263984 0.242502 0.225025 0.227893 0.242046 0.214171 0.195843 0.232219 0.201069 0.218356 0.216138 0.276684 0.221599 0.227530 0.223768 0.228068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.284414 -0.260262 -0.015378 0.088197 -0.037485 0.373638 -0.008946 0.062726 -0.003187 -0.082734 0.058842 -0.115977 0.170938 -0.036260 0.197027 0.530640 -0.064442 -0.076392 -0.163291 -0.104584 -0.205905 -0.006395 -0.003486 -0.012871 0.00000 8.52304512e-01 -1.33253261e+00 2.32751881e+00 2.59785950e+02 -5.91707428e+00 2.34615335e+02 2.17601704e+01 -1.64433728e+01 1.98605079e+02 -10.0486 -8.1070 -6.2548 -0.0007 0.0002 0.0006 11.0519 18.3239 30.3888 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 9.7189 18.1499 30.1609 35.2077 38.5012 43.6394 55.9438 63.6363 73.7182 81.5137 92.1456 129.6501 144.0084 164.7807 188.4356 199.3615 220.6707 223.2259 236.9961 243.8441 289.8944 290.8680 323.5702 344.8372 367.9659 370.9454 386.2211 397.2059 404.4542 415.4391 441.4911 454.7661 471.1627 503.7346 528.7569 541.5751 561.9510 612.3034 617.3529 659.7720 696.0190 708.7627 737.7019 757.7819 779.1042 811.7681 818.3132 824.0973 830.3385 860.5773 875.8251 881.0157 883.7425 899.5596 919.3722 927.2923 934.0160 952.5959 960.2901 970.1481 977.3010 982.9194 987.2037 989.6403 1001.7988 1009.8493 1027.2006 1030.5070 1060.9747 1081.4027 1083.4786 1088.7741 1108.5826 1114.1269 1132.8737 1135.0325 1170.8685 1173.9805 1177.3117 1181.3871 1188.9184 1205.7407 1214.5023 1218.2032 1238.4350 1247.5258 1261.2684 1277.0468 1283.1746 1293.6917 1300.9330 1321.7422 1324.3455 1332.0989 1334.6849 1339.8626 1342.5028 1346.9653 1351.5433 1355.2042 1369.5656 1377.0345 1387.8687 1393.6047 1442.4702 1444.2341 1448.5626 1450.5181 1455.2172 1465.0471 1466.0889 1469.6587 1471.1901 1476.2398 1480.6877 1482.6344 1485.3266 1567.0964 1593.8810 1613.1190 1670.6715 2198.7564 2902.9445 2953.0365 2962.9998 2964.4564 2966.4949 2980.2932 2981.4333 2985.8908 3000.1647 3002.6858 3005.3816 3017.1844 3032.1143 3041.6625 3048.2880 3053.6539 3056.4602 3066.6207 3068.5067 3069.8986 3071.7573 3072.1861 3110.1719 3122.7723 3123.9897 3135.4082 3146.2229 3161.9023 6.0916 4.4426 4.1086 3.7821 2.9675 3.7267 3.3353 5.9210 3.0154 5.2901 2.7424 3.6358 3.6085 3.9339 3.0653 1.1779 2.8028 3.3375 2.7973 1.2583 2.0931 3.8902 2.8077 3.1735 2.5036 2.9710 2.9818 2.0545 2.8127 2.3896 3.1863 3.5940 4.8359 4.2859 4.2675 3.9792 3.5556 3.9857 6.1150 3.1969 3.4648 1.8257 2.2524 1.5293 2.1295 2.2901 2.3859 2.6088 1.8172 1.2493 2.1424 1.6451 2.1784 1.7151 1.1854 1.8154 2.5255 1.6370 1.7064 2.4636 1.6863 1.3709 2.2688 5.3316 1.3451 2.9603 2.2111 3.8258 2.3423 2.1347 1.7152 1.5855 1.6864 1.6536 1.8501 1.6308 1.3182 1.5578 1.8591 1.2930 1.1370 1.8543 2.7270 1.4595 1.2734 1.4319 1.2499 1.1839 1.4307 1.2730 1.2004 1.5875 1.5644 1.4368 1.4551 1.5424 1.3822 1.4853 1.3736 1.4972 3.0154 1.2245 4.6001 1.2355 1.9960 1.1145 1.0959 1.1380 1.0891 1.0520 1.0845 1.0903 1.0539 1.0885 1.0572 2.2657 1.0459 7.2789 6.0735 6.0315 7.7847 12.4312 1.0810 1.0663 1.0360 1.0625 1.0371 1.0629 1.0632 1.0600 1.0602 1.0839 1.0599 1.0925 1.0980 1.0982 1.1026 1.0991 1.0977 1.0994 1.0978 1.1022 1.0992 1.1021 1.0876 1.0915 1.0863 1.0915 1.0962 1.1015 0.0003 0.0009 0.0022 0.0028 0.0026 0.0042 0.0062 0.0141 0.0097 0.0207 0.0137 0.0360 0.0441 0.0629 0.0641 0.0276 0.0804 0.0980 0.0926 0.0441 0.1036 0.1939 0.1732 0.2223 0.1997 0.2409 0.2621 0.1910 0.2711 0.2430 0.3659 0.4379 0.6325 0.6408 0.7030 0.6876 0.6615 0.8804 1.3731 0.8199 0.9889 0.5404 0.7222 0.5174 0.7616 0.8891 0.9413 1.0439 0.7382 0.5451 0.9683 0.7523 1.0024 0.8177 0.5903 0.9197 1.2981 0.8752 0.9271 1.3661 0.9489 0.7804 1.3028 3.0766 0.7954 1.7787 1.3746 2.3937 1.5535 1.4708 1.1863 1.1074 1.2211 1.2093 1.3990 1.2379 1.0647 1.2650 1.5182 1.0632 0.9469 1.5883 2.3699 1.2761 1.1507 1.3130 1.1715 1.1376 1.3880 1.2553 1.1970 1.6341 1.6166 1.5022 1.5272 1.6314 1.4678 1.5877 1.4783 1.6201 3.3325 1.3680 5.2205 1.4138 2.4469 1.3696 1.3548 1.4107 1.3589 1.3303 1.3734 1.3875 1.3440 1.3976 1.3656 2.9344 1.3595 10.5319 9.0907 9.2472 12.8019 35.4092 5.3673 5.4787 5.3591 5.5012 5.3773 5.5622 5.5683 5.5681 5.6224 5.7577 5.6404 5.8595 5.9474 5.9862 6.0363 6.0383 6.0417 6.0917 6.0900 6.1201 6.1107 6.1288 6.1985 6.2711 6.2463 6.3223 6.3930 6.4883 0.6167 1.0325 0.7371 1.7118 0.1812 0.5396 0.9392 0.8434 4.1835 3.6272 0.7099 2.4675 1.4214 0.7565 2.3962 0.2737 0.3211 2.0323 0.0233 1.2811 2.9384 6.3594 0.3065 2.3679 1.7778 0.5380 7.7123 0.7625 0.1872 0.1093 1.7473 1.2504 2.6529 16.7455 8.4105 3.1308 4.9397 22.3566 0.2405 17.1322 7.0802 56.5173 17.4698 24.1389 2.4404 0.1409 14.7789 1.7693 3.2277 0.4992 1.0900 8.6477 4.2313 7.8386 4.7745 8.1165 5.7906 3.3970 0.4846 1.9702 5.0501 0.2969 12.8344 1.3862 2.1806 8.1945 6.3658 1.6208 4.1133 6.1327 24.6737 4.5150 0.9692 0.1283 11.6789 0.4231 10.5806 14.2900 37.8715 4.8142 0.3038 68.5472 21.3584 3.6208 2.7775 28.6677 3.8176 3.9722 24.8768 4.6094 0.9718 12.3204 10.9211 1.7622 13.9099 0.4021 1.4312 0.0665 7.3619 15.6188 103.2888 17.0464 21.6140 9.7912 7.1126 6.9068 5.1699 28.1889 9.7605 2.9256 7.7081 12.8579 5.3396 10.3292 10.1406 16.7210 25.7942 224.3330 0.1254 4.1711 2.3575 15.9758 22.9912 29.2311 30.4808 40.4041 26.1511 17.2275 27.6491 2.6159 15.1234 1.0899 40.8045 31.9585 59.0802 9.5226 50.3303 13.0477 5.9739 21.8632 55.4430 9.0495 92.2012 36.4205 12.1616 14.4395 1.2367 16.8480 25.5523 27.3696 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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