Gaussian 09 GINC-KIMIK2033 CBGUSER 000130648 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.2454999999998 0 1 AuxInfo=1/0/N:17,10,11,8,9,20,21,15,22,23,13,5,4,18,12,16,19,14,24,7,6,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52OCCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s1s22s23;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13254.inp" -scrdir="/scratch/" chk=000130648.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 000130648 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 12 12 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 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 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 0 0 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 R54 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 52 4 6 8 9 5 7 10 11 5 25 26 27 28 7 12 13 29 30 31 32 33 34 35 36 37 38 39 40 14 41 15 42 15 16 43 17 18 44 45 46 19 47 20 21 22 48 23 49 24 50 24 51 1.3609 0.9728 1.5449 1.534 1.5448 1.5474 1.5447 1.5342 1.5474 1.5449 1.5194 1.0973 1.0978 1.0973 1.0978 1.4169 1.4131 1.413 1.096 1.0955 1.0964 1.095 1.0964 1.0966 1.095 1.0965 1.0967 1.0955 1.0965 1.096 1.3934 1.0873 1.3935 1.0872 1.3848 1.4544 1.0861 1.5153 1.3615 1.0955 1.0965 1.0937 1.4697 1.0876 1.3871 1.3871 1.395 1.087 1.3948 1.0869 1.3948 1.0866 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 25 3 3 3 4 4 27 2 2 7 3 3 6 2 2 2 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 3 3 3 38 38 39 6 6 14 7 7 15 12 12 15 13 13 14 14 14 17 16 16 16 44 44 45 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 52 6 8 9 8 9 9 7 10 11 10 11 11 5 25 26 25 26 26 4 27 28 27 28 28 7 12 12 6 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 14 41 41 15 42 42 15 16 16 14 43 43 17 18 18 44 45 46 45 46 46 19 47 47 20 21 21 22 48 48 23 49 49 24 50 50 24 51 51 22 23 23 108.9037 111.6418 109.8825 106.3821 108.6902 111.8818 108.2937 111.6459 106.3952 109.8759 111.8799 108.6807 108.2947 111.9954 110.3296 110.1571 109.2444 109.1846 105.729 112.0072 110.3297 110.1526 109.2364 109.1784 105.7354 122.3944 119.1055 118.4756 122.3875 119.1008 118.4873 111.1416 111.9956 111.5827 107.8357 107.1904 106.8421 112.6247 111.1614 110.905 107.5445 106.605 107.75 112.5506 111.1702 110.9187 107.5461 106.6593 107.7496 112.0044 111.5429 111.1457 106.8453 107.848 107.2036 121.8024 118.4986 119.6719 121.8028 120.6314 117.5632 119.6936 120.1861 120.12 119.6824 117.758 122.5544 116.192 124.3526 119.4547 110.6354 110.8519 113.6757 108.7867 107.187 105.446 126.0389 120.8401 113.1025 119.4439 119.4474 121.1087 119.453 121.259 119.288 119.4462 121.2701 119.2837 119.993 119.2869 120.7201 120.0005 119.6688 120.3307 120.0064 119.995 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 25 25 25 26 26 26 2 2 12 12 2 2 7 7 3 3 6 6 6 6 41 41 7 7 42 42 12 12 16 16 12 12 15 15 14 14 14 18 18 18 14 14 17 17 16 16 47 47 18 18 21 21 18 18 20 20 19 19 48 48 19 19 49 49 20 20 50 50 21 21 51 51 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 22 23 5 25 26 5 25 26 5 25 26 7 12 7 12 7 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 27 28 4 27 28 4 27 28 6 13 6 13 6 13 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 27 28 3 27 28 3 27 28 3 13 3 13 14 41 14 41 15 42 15 42 15 16 15 16 14 43 14 43 13 43 13 43 17 18 17 18 44 45 46 44 45 46 19 47 19 47 20 21 20 21 22 48 22 48 23 49 23 49 24 50 24 50 24 51 24 51 1 23 1 23 1 22 1 22 -0.0196 -179.9894 45.3879 -76.5325 167.1106 -75.2825 162.7971 46.4402 167.7024 45.782 -70.5749 -15.4352 166.3891 105.9291 -72.2465 -134.5358 47.2886 -53.6977 66.9912 -173.2843 -176.1336 -55.4448 64.2797 62.1159 -177.1953 -57.4708 171.0901 -68.1446 51.71 -66.7473 54.018 173.8726 53.0207 173.786 -66.3594 45.3515 -76.5669 167.0711 167.6747 45.7563 -70.6057 -75.3051 162.7764 46.4144 -15.3931 166.4289 -134.5119 47.3102 105.9592 -72.2188 171.3366 -67.9415 51.9276 -66.4882 54.2336 174.1028 53.2675 173.9894 -66.1415 66.9446 -173.3484 -53.7688 -55.4861 64.2209 -176.1996 -177.2293 -57.5222 62.0573 -62.3851 60.1571 175.3381 60.1546 -177.3032 -62.1222 175.3359 -62.1219 53.0591 0.7837 178.9723 178.9703 -2.841 -179.7614 2.1418 1.991 -176.1058 -179.7561 0.842 1.9944 -177.4074 -0.146 179.6698 177.929 -2.2552 -0.1492 -179.339 179.2702 0.0804 -0.7933 178.3561 179.3908 -1.4598 149.8964 -29.8085 -30.2886 150.0065 78.454 -42.322 -160.8898 -101.8258 137.3982 18.8303 -179.999 -1.6743 0.3052 178.6299 -90.1113 89.8273 91.4525 -88.6089 179.9665 -0.0539 0.0289 -179.9914 -179.95 0.0408 -0.0124 179.9784 -0.0245 179.9998 179.9954 0.0197 -0.0084 179.9911 -179.9993 0.0001 -179.9657 0.0041 0.0095 179.9794 179.9823 0.0124 -0.0172 -179.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 312 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= 16591 LenP2D= 51442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.54D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00219 0.00231 0.00244 0.00247 0.00359 0.00638 0.00659 0.00805 0.00988 0.01337 0.01497 0.01621 0.01949 0.02010 0.02040 0.02055 0.02082 0.02093 0.02113 0.02157 0.02159 0.02165 0.02173 0.02189 0.02212 0.02223 0.02234 0.02244 0.02255 0.02881 0.03269 0.03344 0.04270 0.04800 0.05061 0.05068 0.05122 0.05262 0.05276 0.05378 0.05391 0.05452 0.05495 0.05504 0.05558 0.05565 0.06731 0.06908 0.07092 0.07307 0.08082 0.08330 0.08365 0.10324 0.13096 0.13196 0.14335 0.15001 0.15120 0.15599 0.15817 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16010 0.16016 0.16044 0.16053 0.16088 0.16198 0.16215 0.16455 0.16697 0.17242 0.20800 0.20955 0.21656 0.22341 0.22560 0.23057 0.23487 0.24439 0.24494 0.25096 0.25325 0.27331 0.27467 0.27881 0.28009 0.28090 0.28096 0.28411 0.29471 0.29730 0.30487 0.32806 0.33807 0.33929 0.33935 0.33959 0.33984 0.34051 0.34058 0.34063 0.34078 0.34081 0.34086 0.34124 0.34133 0.34190 0.34200 0.34249 0.34284 0.34420 0.34716 0.34887 0.35052 0.35119 0.35180 0.35200 0.35223 0.35243 0.35802 0.36446 0.38276 0.39706 0.40620 0.41823 0.42275 0.42783 0.44512 0.45022 0.45633 0.46092 0.46532 0.47514 0.47964 0.49430 0.50989 0.52752 0.55214 RFO step: Lambda=-1.17337836D-08. 1 2 0.00065586 0.00000041 0.00000034 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.65824 1.86968 2.93866 2.92406 2.94715 2.94032 2.93816 2.91932 2.94008 2.94792 2.90368 2.09447 2.09395 2.09449 2.09363 2.70200 2.67986 2.68544 2.09192 2.08740 2.08818 2.08726 2.08895 2.09148 2.08725 2.08873 2.09153 2.08736 2.08848 2.09189 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0.00006 2.65826 1.86968 2.93869 2.92409 2.94715 2.94031 2.93815 2.91929 2.94008 2.94791 2.90367 2.09447 2.09395 2.09448 2.09363 2.70197 2.67989 2.68546 2.09192 2.08739 2.08818 2.08725 2.08895 2.09148 2.08726 2.08872 2.09153 2.08736 2.08848 2.09189 2.68268 2.07027 2.65512 2.07114 2.68782 2.82588 2.06997 2.87451 2.60617 2.08414 2.09506 2.08432 2.78553 2.07903 2.69559 2.70205 2.66472 2.06519 2.65452 2.07266 2.67487 2.07547 2.67292 2.06723 1.93400 1.92597 1.91924 1.87754 1.90275 1.94372 1.89430 1.92506 1.87966 1.92001 1.94462 1.89962 1.89465 1.96771 1.90312 1.89538 1.91300 1.92280 1.85848 1.96513 1.90270 1.89659 1.91317 1.92388 1.85920 2.14349 2.06645 2.07254 2.15251 2.07421 2.05616 1.92463 1.94878 1.93452 1.89038 1.88781 1.87568 1.96325 1.93780 1.91294 1.88614 1.87337 1.88772 1.96281 1.93796 1.91339 1.88610 1.87293 1.88802 1.94780 1.93453 1.92614 1.87512 1.89061 1.88759 2.15647 2.07278 2.05360 2.13992 2.07955 2.06372 2.03877 2.10816 2.13625 2.10208 2.07800 2.10261 2.05213 2.07811 2.15289 1.94174 1.94101 1.95262 1.85379 1.88566 1.88497 2.27446 2.02481 1.98273 2.17978 2.06155 2.04102 2.12004 2.09370 2.06859 2.13343 2.07304 2.07666 2.09337 2.09070 2.09904 2.08340 2.12204 2.07774 2.14715 2.04128 2.09468 0.01014 3.13894 0.79119 -1.33770 2.92707 -1.30846 2.84584 0.82742 2.91483 0.78593 -1.23248 -0.28312 2.89937 1.82641 -1.27429 -2.36709 0.81541 -1.06593 1.03661 3.12725 3.10361 -1.07704 1.01361 0.98358 3.08611 -1.10643 3.00264 -1.16438 0.92003 -1.16801 0.94815 3.03256 0.92668 3.04285 -1.15593 0.78848 -1.33862 2.92486 2.91400 0.78690 -1.23280 -1.30720 2.84888 0.82918 -0.28254 2.88633 -2.36914 0.79973 1.82539 -1.28893 2.98984 -1.17743 0.90776 -1.18002 0.93590 3.02108 0.91159 3.02751 -1.17050 1.03483 3.12411 -1.06836 -1.07619 1.01309 3.10380 3.08754 -1.10637 0.98435 -1.09696 1.02420 3.06528 1.02635 -3.13568 -1.09459 3.06583 -1.09620 0.94488 0.03912 -3.12948 3.13968 -0.02893 3.13324 0.02013 0.03086 -3.08226 3.13525 -0.00553 0.01942 -3.12136 -0.02043 3.11606 3.09298 -0.05372 -0.00961 -3.11767 3.13118 0.02312 0.00921 3.11680 -3.12718 -0.01960 2.51314 -0.63868 -0.63385 2.49751 0.54710 -1.51563 2.65803 -2.58379 1.63667 -0.47286 3.07528 -0.12255 -0.07716 3.00819 -0.47309 2.71393 2.72366 -0.37250 -3.12052 -0.02391 -0.02387 3.07273 3.13013 -0.02297 0.03034 -3.12276 0.00098 3.12927 -3.09626 0.03203 -0.01347 3.13177 3.13965 0.00170 -3.13777 0.01698 0.01719 -3.11124 -3.14006 -0.01085 -0.00202 3.12719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.005726 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.896021e-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 R54 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 52 4 6 8 9 5 7 10 11 5 25 26 27 28 7 12 13 29 30 31 32 33 34 35 36 37 38 39 40 14 41 15 42 15 16 43 17 18 44 45 46 19 47 20 21 22 48 23 49 24 50 24 51 1.4067 0.9894 1.5551 1.5473 1.5596 1.556 1.5548 1.5448 1.5558 1.56 1.5366 1.1083 1.1081 1.1084 1.1079 1.4298 1.4181 1.4211 1.107 1.1046 1.105 1.1045 1.1054 1.1068 1.1045 1.1053 1.1068 1.1046 1.1052 1.107 1.4196 1.0955 1.405 1.096 1.4223 1.4954 1.0954 1.5211 1.3791 1.1029 1.1087 1.103 1.474 1.1002 1.4265 1.4298 1.4101 1.0929 1.4047 1.0968 1.4155 1.0983 1.4144 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 25 3 3 3 4 4 27 2 2 7 3 3 6 2 2 2 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 3 3 3 38 38 39 6 6 14 7 7 15 12 12 15 13 13 14 14 14 17 16 16 16 44 44 45 16 16 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 52 6 8 9 8 9 9 7 10 11 10 11 11 5 25 26 25 26 26 4 27 28 27 28 28 7 12 12 6 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 14 41 41 15 42 42 15 16 16 14 43 43 17 18 18 44 45 46 45 46 46 19 47 47 20 21 21 22 48 48 23 49 49 24 50 50 24 51 51 22 23 23 110.8097 110.3479 109.9623 107.5779 109.018 111.3667 108.5388 110.2983 107.6956 110.0066 111.4209 108.8393 108.5565 112.7367 109.0432 108.5959 109.609 110.168 106.4856 112.5926 109.018 108.6665 109.6152 110.2298 106.5263 122.812 118.3986 118.7495 123.3288 118.8468 117.8067 110.273 111.6567 110.8389 108.3116 108.1644 107.4693 112.4848 111.0274 109.6031 108.0684 107.3371 108.1585 112.4618 111.0353 109.6284 108.0663 107.3115 108.1761 111.5998 110.84 110.3598 107.4359 108.325 108.1515 123.5575 118.7595 117.6638 122.6093 119.1506 118.2401 116.811 120.7907 122.3977 120.4416 119.0585 120.4717 117.5792 119.0695 123.3484 111.2501 111.2164 111.873 106.2144 108.0402 108.0033 130.3111 116.0172 113.6039 124.8886 118.1218 116.9416 121.4699 119.957 118.5243 122.2366 118.7783 118.982 119.9405 119.7897 120.2654 119.3698 121.5829 119.047 123.0231 116.9562 120.0166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 25 25 25 26 26 26 2 2 12 12 2 2 7 7 3 3 6 6 6 6 41 41 7 7 42 42 12 12 16 16 12 12 15 15 14 14 14 18 18 18 14 14 17 17 16 16 47 47 18 18 21 21 18 18 20 20 19 19 48 48 19 19 49 49 20 20 50 50 21 21 51 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 24 24 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 22 23 5 25 26 5 25 26 5 25 26 7 12 7 12 7 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 27 28 4 27 28 4 27 28 6 13 6 13 6 13 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 27 28 3 27 28 3 27 28 3 13 3 13 14 41 14 41 15 42 15 42 15 16 15 16 14 43 14 43 13 43 13 43 17 18 17 18 44 45 46 44 45 46 19 47 19 47 20 21 20 21 22 48 22 48 23 49 23 49 24 50 24 50 24 51 24 51 1 23 1 23 1 22 1 0.5864 179.8533 45.3514 -76.6265 167.7233 -74.9453 163.0769 47.4266 167.0265 45.0487 -70.6016 -16.2367 166.0928 104.6255 -73.045 -135.6407 46.6888 -61.0804 59.3865 179.1713 177.8217 -61.7115 58.0733 56.3519 176.8187 -63.3965 172.0597 -66.6934 52.7346 -66.9021 54.3448 173.7728 53.1153 174.3622 -66.2098 45.1699 -76.702 167.5746 166.9559 45.084 -70.6394 -74.9015 163.2266 47.5031 -16.1758 165.3896 -135.7298 45.8357 104.5966 -73.838 171.2916 -67.4747 51.9964 -67.6222 53.6115 173.0826 52.2189 173.4526 -67.0763 59.2973 179.0028 -61.2077 -61.6543 58.0513 177.8408 176.907 -63.3874 56.402 -62.8605 58.6725 175.6195 58.7975 -179.6695 -62.7224 175.6552 -62.8119 54.1352 2.2399 -179.3103 179.9027 -1.6475 179.5314 1.1627 1.7644 -176.6042 179.6268 -0.3231 1.1055 -178.8444 -1.1763 178.5394 177.209 -3.0753 -0.5528 -178.6318 179.3976 1.3186 0.5365 178.5881 -179.1743 -1.1226 144.0315 -36.5588 -36.269 143.1407 31.4382 -86.7489 152.3801 -147.9442 93.8687 -27.0023 176.1991 -7.0241 -4.4273 172.3495 -27.1518 155.4491 156.0092 -21.3899 -178.7969 -1.376 -1.37 176.0509 179.3466 -1.3124 1.7396 -178.9194 0.0561 179.2934 -177.4007 1.8366 -0.7706 179.4385 179.8896 0.0988 -179.7791 0.9755 0.9873 -178.2581 -179.9147 -0.6246 -0.1185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2454999999998 AuxInfo=1/0/N:17,10,11,8,9,20,21,15,22,23,13,5,4,18,12,16,19,14,24,7,6,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52OCCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s1s22s23;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6112602 0.0915665 0.0849972 -9.90082 -9.89962 -9.89948 -9.89861 -9.89782 -9.89731 -9.89636 -9.89539 -9.88888 -9.88784 -9.88660 -9.88448 -9.87994 -9.87976 -9.87584 -9.87472 -9.87451 -9.87432 -9.87414 -0.99007 -0.79334 -0.78630 -0.75896 -0.73187 -0.72290 -0.68546 -0.68249 -0.66424 -0.65284 -0.64244 -0.61553 -0.61291 -0.61219 -0.57258 -0.56294 -0.55883 -0.54931 -0.53584 -0.50213 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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 1.0834 -0.7984 1.4559 1.9826 -137.9571 -139.0716 -142.6567 4.7086 -12.5577 -3.9770 1.9380 0.8236 -2.7616 4.7086 -12.5577 -3.9770 -25.7396 18.6351 -4.1994 -14.4476 -53.1407 93.6960 -50.4271 -0.2975 0.2484 24.5181 -13969.5316 -1930.2377 -754.5595 447.2192 -785.6105 15.6657 -10.9974 29.3581 -11.2480 -2654.4160 -2349.7099 -468.1208 -171.3780 -9.8953 1.9009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2454999999998 AuxInfo=1/0/N:17,10,11,8,9,20,21,15,22,23,13,5,4,18,12,16,19,14,24,7,6,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52OCCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s1s22s23;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5678707 0.0907532 0.0837486 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= 279 279 279 279 280 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 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= 16539 LenP2D= 51092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.82D-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= 281 281 281 281 281 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -966.605468067134 -966.786606086840 -0.181138019706 -967.109760924545 -0.323154837705 -967.108784130114 0.000976794431 -967.126018246889 -0.017234116775 -967.127496724448 -0.001478477559 -967.127565565625 -0.000068841177 -967.127576490691 -0.000010925066 -967.127565276670 0.000011214021 -967.127578034224 -0.000012757554 -967.127575592338 0.000002441886 -967.127578500503 -0.000002908165 -967.127578570668 -0.000000070165 -967.127578571611 -0.000000000943 -967.127578571878 -0.000000000267 -967.127578571890 -0.000000000012 -967.127578571926 -0.000000000036 -967.127578572 17 9.632738376038e+02 -6.172294022826e+03 2.279400467248e+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. 4.26234264e-01 -3.14111620e-01 5.72792231e-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 6 6 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 -0.030447664 0.007553942 -0.012684898 0.000928239 -0.008561510 -0.003304863 0.008069452 0.003280923 0.003198972 0.000349745 0.001986117 0.001721078 -0.001356882 -0.001427247 -0.001512889 -0.001874965 -0.003745907 -0.001654020 0.007554703 0.002643930 0.000255847 -0.000098241 -0.000503666 0.004126526 -0.004018489 0.001642105 -0.000700358 -0.003208594 0.002786162 0.001026682 -0.000112458 0.000665907 -0.004166606 0.017480301 -0.010390422 -0.000793957 0.004528719 0.000257179 -0.000536756 -0.015107932 -0.013078746 -0.002507738 0.016378794 0.019409753 -0.000686498 -0.026491788 0.003781104 0.007763211 -0.001524286 0.000637550 0.004140429 0.012095608 -0.004151217 -0.002647374 0.028108864 0.003424683 0.002663649 -0.009503270 -0.007646863 0.011962402 -0.012641508 0.004719308 -0.009780998 0.004384618 -0.006248200 0.010205369 -0.007236536 0.007869270 -0.014380528 0.015720743 -0.000602370 0.001019168 -0.001917956 0.001293506 -0.007125354 -0.000104511 -0.007247542 0.001707667 -0.001522208 0.000754781 0.007306448 0.006186232 0.003598967 -0.002051639 0.003859702 -0.006118322 -0.001115772 0.002991178 0.003913248 0.003942748 -0.006253240 0.000146427 0.000563644 -0.006513792 -0.001044794 0.002134759 0.000008323 0.002855196 -0.005338991 0.004916287 -0.004575765 0.000744811 -0.002387795 0.006249086 -0.001552837 -0.002044210 -0.001647359 0.005411110 0.006267086 -0.001970921 -0.001380796 -0.002388665 -0.004239593 -0.003888493 -0.003174125 0.005372744 -0.000061119 0.007267511 -0.000501431 0.000526078 -0.004153681 -0.003278158 -0.000077759 0.005637607 0.003658576 0.000373096 -0.005874044 0.002969801 0.000542648 0.000383828 0.007861502 -0.002300723 0.006031343 0.003705901 0.002573082 -0.006233818 -0.003862470 -0.003164078 0.008951316 -0.004673525 -0.004989101 0.004869354 -0.001294711 0.002643912 0.004044428 0.001850203 -0.003000725 -0.005309608 -0.003478761 0.006308756 -0.005767826 0.001539262 -0.002455859 -0.009745886 -0.006137632 0.010998638 0.030447664 0.007009601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.149169159787 -967.149183880264 -0.000014720477 -967.149183861066 0.000000019198 -967.149183907968 -0.000000046902 -967.149183918312 -0.000000010344 -967.149183919405 -0.000000001093 -967.149183919465 -0.000000000060 -967.149183919444 0.000000000020 -967.149183919 8 9.619364779240e+02 -6.124569101250e+03 2.256292307004e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793775 -9.967777 -9.912811 -9.912437 -9.911412 -9.910353 -9.909957 -9.907380 -9.905326 -9.904966 -9.902833 -9.902699 -9.902042 -9.894725 -9.893350 -9.892720 -9.890086 -9.887523 -9.885306 -9.885133 -9.879275 -9.878962 -9.878629 -9.878299 -0.970666 -0.785675 -0.777548 -0.751217 -0.728340 -0.719150 -0.681868 -0.679038 -0.659398 -0.650419 -0.640442 -0.615617 -0.612750 -0.609922 -0.567751 -0.562339 -0.556644 -0.545023 -0.534113 -0.497840 -0.494649 -0.484228 -0.454599 -0.439973 -0.431905 -0.422387 -0.412717 -0.405288 -0.397536 -0.390020 -0.386692 -0.379823 -0.376749 -0.375105 -0.367781 -0.363123 -0.359127 -0.354817 -0.350813 -0.345618 -0.340660 -0.337526 -0.334207 -0.330053 -0.322650 -0.318719 -0.309809 -0.308924 -0.308260 -0.302102 -0.294737 -0.291320 -0.289273 -0.286246 -0.285789 -0.269576 -0.255380 -0.252441 -0.238075 -0.227702 -0.210831 -0.208459 -0.170822 -0.062526 -0.038747 -0.028580 -0.014640 0.026769 0.031358 0.075384 0.080456 0.086435 0.094433 0.096824 0.103929 0.109004 0.110371 0.117125 0.120539 0.122316 0.127554 0.133634 0.135247 0.137147 0.144032 0.146409 0.148459 0.153147 0.153373 0.157235 0.160510 0.165069 0.166760 0.171112 0.177527 0.180830 0.183505 0.187305 0.190047 0.193549 0.198820 0.201488 0.204670 0.208516 0.212565 0.216857 0.222837 0.226753 0.230100 0.235865 0.249171 0.254006 0.256179 0.263425 0.266392 0.269261 0.276898 0.282693 0.283579 0.291478 0.299059 0.300534 0.304927 0.307170 0.313420 0.322326 0.326505 0.334625 0.336800 0.339017 0.346159 0.351294 0.354228 0.356655 0.359279 0.363417 0.367092 0.370278 0.376002 0.381822 0.385740 0.389340 0.393678 0.401141 0.405063 0.408822 0.411112 0.414301 0.416344 0.421172 0.424185 0.428424 0.432511 0.438727 0.449561 0.454413 0.459400 0.461783 0.465265 0.471269 0.485049 0.497392 0.503112 0.503812 0.515103 0.519106 0.529948 0.534731 0.537816 0.562827 0.565150 0.579995 0.583753 0.586268 0.595233 0.612687 0.622570 0.629892 0.639575 0.652348 0.657658 0.670947 0.674564 0.692607 0.695850 0.704035 0.717000 0.725650 0.739307 0.763075 0.766416 0.777220 0.815686 0.833528 0.858222 0.868309 0.887596 0.898237 0.909638 0.928423 0.930080 0.945651 0.952160 0.953005 0.964720 0.967669 0.974233 0.997327 1.007359 1.031320 1.035631 1.042744 1.059219 1.064869 1.077666 1.085721 1.091124 1.105114 1.110919 1.114922 1.132196 1.134512 1.139227 1.153179 1.157564 1.161814 1.178648 1.186437 1.192576 1.201625 1.217876 1.233850 1.247904 1.259601 1.289572 1.290764 1.306011 1.310013 1.318621 1.355615 1.380026 1.406623 1.431546 1.453119 1.473965 1.488445 1.516861 1.717273 22.306965 22.408471 22.514058 22.548508 22.571682 22.577428 22.602319 22.622667 22.626650 22.637144 22.642327 22.651006 22.655533 22.684266 22.697349 22.706439 22.726689 22.740280 22.757022 22.774341 22.776745 22.790140 22.836053 41.516271 29.116989 15.957261 15.959518 15.959450 15.955038 15.955619 15.954567 15.954632 15.953998 15.954769 15.954444 15.953741 15.953839 15.953802 15.953918 15.953435 15.952154 15.955449 15.956999 15.956420 15.956207 15.956283 15.956216 15.956254 2.584214 1.410476 1.517287 1.423557 1.372558 1.499665 1.639896 1.611549 1.569599 1.507016 1.457587 1.557899 1.316363 1.346100 1.565053 1.419660 1.472826 1.430798 1.556746 1.268479 1.342164 1.625092 1.370033 1.188780 1.260777 1.190559 1.099459 1.267124 1.163160 1.168790 1.208188 1.090983 1.140071 1.068746 1.083776 1.085798 1.176627 1.284932 1.330063 1.172874 1.079986 1.191496 1.092910 1.318361 1.663513 1.110434 1.152256 1.272302 1.158450 1.438092 1.405004 1.506068 1.332405 1.329788 1.315090 1.240577 1.451562 1.444347 1.333223 1.141212 1.313445 1.303515 1.437880 1.489201 1.369701 1.400603 1.586953 1.576412 1.467710 1.072730 1.205182 1.147369 1.208573 1.522514 1.488508 1.274711 1.112196 1.082686 1.144374 1.087919 1.233768 1.163314 1.162131 1.286156 1.215190 1.267946 1.237373 1.328395 1.033211 1.286915 1.028815 1.200784 1.310315 1.085170 1.100796 1.321770 1.274719 1.157696 1.404925 1.366533 1.279817 1.238713 1.243797 1.092525 1.083872 1.127917 1.252318 1.226164 1.388671 1.320348 1.444353 1.529203 1.492409 1.572716 1.327642 1.526818 1.495292 1.484217 1.343920 1.564689 1.493778 1.448223 1.347080 1.697303 1.285563 1.268245 1.895165 1.634677 1.498231 1.534704 1.686207 1.482044 1.662324 1.454692 1.648292 2.030676 1.589829 1.926343 1.595080 1.963432 1.703430 2.058059 1.855688 1.754664 2.067719 1.627820 1.884268 2.102325 2.022670 2.261048 1.868089 1.774289 1.850190 2.069039 2.245289 2.061104 2.337121 2.243208 1.891076 2.307507 1.953375 2.102072 1.939460 1.903368 2.222268 1.964080 1.856237 2.150096 1.856235 1.960018 2.156129 2.339875 2.265913 1.961552 1.936698 2.229941 2.969437 2.738110 2.866044 2.727042 2.218796 1.984659 2.096964 2.403672 2.392825 2.413909 2.102718 2.461074 2.029603 2.101683 2.275035 2.100707 2.245801 2.268412 2.898270 2.564327 2.635576 2.737824 2.953920 2.904967 2.703994 2.977361 3.004853 2.925255 2.973977 2.944490 2.999891 2.982877 2.948501 3.018625 2.988346 3.049197 2.825500 2.796835 2.675188 2.716019 2.761072 2.724110 2.719347 2.740840 2.706831 2.729991 2.642387 2.824629 2.622022 2.667014 2.846791 2.712736 2.687822 2.770611 2.750253 2.765815 2.831423 2.776742 2.802917 2.653687 2.865563 2.728464 2.700860 3.289357 2.756450 2.875026 2.903011 3.396339 2.906761 2.956959 3.067299 5.055903 57.410145 57.408434 57.410857 57.410898 57.407813 57.405927 57.398925 57.398282 57.408086 57.399539 57.400069 57.395936 57.399351 57.394985 57.398063 57.397670 57.392813 57.403293 57.401482 57.392866 57.395382 57.387885 57.387217 105.845721 9.619364779240D+02 PT16909.500S 2017-07-17T07:33:20.000+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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13223 0.85950 0.94667 0.88104 1.05611 1.26844 1.16216 0.28415 0.47049 0.35264 1.17433 0.81387 0.72115 0.54239 0.87090 0.85842 0.85838 0.04779 -0.02399 -0.04965 1.17433 0.81389 0.72207 0.53244 0.85753 0.87179 0.85794 0.01197 0.00262 -0.05029 1.17425 0.81409 0.72063 0.64911 0.86775 0.90127 0.91001 0.10266 0.18931 0.18658 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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 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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 C C 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 -0.432483 0.167636 0.187691 -0.491526 -0.491729 0.315659 0.330718 -0.747733 -0.744892 -0.745509 -0.745828 -0.605870 -0.423968 0.384973 -0.488402 0.221790 -0.843683 -0.424849 0.447803 -0.358248 -0.386794 -0.411189 -0.367872 0.279966 0.207193 0.200616 0.207956 0.199991 0.211601 0.225419 0.225523 0.211691 0.222553 0.212761 0.208879 0.223851 0.212480 0.226480 0.222175 0.211947 0.248562 0.223975 0.223512 0.236011 0.231683 0.246742 0.228084 0.249541 0.234456 0.217337 0.250038 0.353280 0.00000 2.50659769e-01 1.17425328e-01 6.36691504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6371 0.2985 1.6183 1.7646 -130.9529 -143.2182 -142.7138 -4.3226 -15.1952 3.3935 8.0088 -4.2565 -3.7522 -4.3226 -15.1952 3.3935 -116.1918 26.9446 -9.0062 6.3982 27.5283 110.0354 -48.0387 -2.1727 0.8475 -5.2366 -13148.4543 -1962.7396 -886.5258 -338.2378 -976.2097 -183.6282 -176.1145 3.1884 -165.1528 -2824.0288 -2456.8847 -507.9316 -76.9835 -8.0626 -46.9480 0 -967.1491839 5.304E-9 6.489E-6 5.9543172,-3.1646348,-2.7896824,-3.2137793,-11.2972745,2.5229791 C01 [X(C23H28O1)] 0.2506598 0.1174253 0.6366915 @ -0.000007513 0.000001986 0.000004465 -0.000003022 -0.000003893 0.000006696 -0.000001573 -0.000001578 -0.000002919 0.000003788 -0.000001319 0.000008350 -0.000004730 -0.000003550 -0.000010580 0.000009654 0.000011373 -0.000019672 -0.000003630 -0.000014155 -0.000002138 -0.000007569 -0.000001368 -0.000003534 0.000003572 -0.000003843 0.000007002 -0.000004091 -0.000003271 -0.000001713 -0.000003208 -0.000000156 0.000001342 -0.000014915 0.000007829 0.000008185 -0.000006042 0.000007565 -0.000001173 0.000002243 -0.000005865 0.000010987 0.000016048 0.000008061 -0.000008758 -0.000004129 -0.000017026 -0.000004727 -0.000002448 0.000006614 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0.000003967 -0.000002013 0.000001530 -0.000000077 0.000002454 0.000008911 0.000006161 0.000000646 0.000001882 0.000000719 -0.000001254 -0.000004007 -0.000000014 -0.000001583 0.000001041 0.000001756 0.000005390 0.000002684 0.000004655 0.000003906 -0.000003692 0.000000841 0.000004798 -0.000001451 0.000000459 0.000004667 292.2454999999998 AuxInfo=1/0/N:17,10,11,8,9,20,21,15,22,23,13,5,4,18,12,16,19,14,24,7,6,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52OCCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s1s22s23;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000130648 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2454999999998 0 1 AuxInfo=1/0/N:17,10,11,8,9,20,21,15,22,23,13,5,4,18,12,16,19,14,24,7,6,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52OCCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s1s22s23;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1670.inp" -scrdir="/scratch/" chk=000130648-Freq.chk nprocshared=4 mem=3GB #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 000130648 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 12 12 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 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 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 0 0 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| 0.000233 0.000057 0.126126 0.024041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.345838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.1911078867 296 688 296 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C23H28O 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 0 292.2454999999998 AuxInfo=1/0/N:17,10,11,8,9,20,21,15,22,23,13,5,4,18,12,16,19,14,24,7,6,3,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52OCCCCC3C3CCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s16;s16;s18;s19;s19;s20;s21;s1s22s23;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;s18;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5678707 0.0907532 0.0837486 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= 16539 LenP2D= 51092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.82D-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= 281 281 281 281 281 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -966.663940040956 -966.828354804116 -0.164414763160 -967.130255632433 -0.301900828317 -967.132201484986 -0.001945852553 -967.147557905464 -0.015356420478 -967.148749104751 -0.001191199287 -967.148838536955 -0.000089432204 -967.148850227047 -0.000011690093 -967.149134761913 -0.000284534865 -967.149145228744 -0.000010466831 -967.149142467770 0.000002760974 -967.149145662371 -0.000003194601 -967.149145757748 -0.000000095377 -967.149145758531 -0.000000000784 -967.149145758637 -0.000000000106 -967.149145758619 0.000000000018 -967.149145759 16 9.619366114853e+02 -6.124569086708e+03 2.256292221578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 402653184 MDV= 402472187 LenX= 402472187 LenY= 402384130 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= 402652364 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= 700000000 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= 1.82D-14 1.00D-09 XBig12= 1.08D+03 2.75D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.95D+02 3.05D+00. 156 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 6.77D-01 6.15D-02. 156 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.09D-04 1.04D-03. 79 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.42D-08 2.19D-05. 5 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 3.97D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.96D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 710 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.379 24.986 228.753 5.359 -15.511 178.208 742.287 75.094 434.993 6.249 -46.209 324.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9566.800S 2017-07-17T08:13:35.000+02:00 -18.79377 -9.96778 -9.91280 -9.91244 -9.91141 -9.91035 -9.90996 -9.90738 -9.90533 -9.90497 -9.90284 -9.90271 -9.90204 -9.89472 -9.89335 -9.89271 -9.89008 -9.88752 -9.88531 -9.88514 -9.87927 -9.87897 -9.87863 -9.87830 -0.97067 -0.78568 -0.77755 -0.75122 -0.72834 -0.71915 -0.68187 -0.67904 -0.65940 -0.65042 -0.64044 -0.61562 -0.61275 -0.60992 -0.56775 -0.56234 -0.55665 -0.54502 -0.53411 -0.49784 -0.49465 -0.48423 -0.45460 -0.43997 -0.43190 -0.42239 -0.41272 -0.40529 -0.39754 -0.39002 -0.38669 -0.37982 -0.37675 -0.37510 -0.36778 -0.36312 -0.35913 -0.35482 -0.35081 -0.34562 -0.34066 -0.33753 -0.33421 -0.33005 -0.32265 -0.31872 -0.30981 -0.30892 -0.30826 -0.30210 -0.29474 -0.29132 -0.28927 -0.28625 -0.28579 -0.26958 -0.25538 -0.25244 -0.23808 -0.22770 -0.21083 -0.20846 -0.17082 -0.06253 -0.03875 -0.02858 -0.01464 0.02677 0.03136 0.07538 0.08046 0.08643 0.09443 0.09683 0.10393 0.10901 0.11037 0.11712 0.12054 0.12232 0.12755 0.13363 0.13524 0.13715 0.14403 0.14640 0.14846 0.15315 0.15337 0.15723 0.16051 0.16507 0.16676 0.17112 0.17752 0.18083 0.18351 0.18730 0.19004 0.19354 0.19882 0.20149 0.20467 0.20851 0.21256 0.21685 0.22284 0.22676 0.23010 0.23587 0.24916 0.25400 0.25618 0.26343 0.26639 0.26925 0.27690 0.28268 0.28355 0.29147 0.29906 0.30054 0.30493 0.30717 0.31342 0.32233 0.32650 0.33463 0.33679 0.33902 0.34616 0.35130 0.35423 0.35665 0.35928 0.36342 0.36708 0.37028 0.37602 0.38182 0.38575 0.38934 0.39369 0.40114 0.40507 0.40885 0.41111 0.41429 0.41634 0.42118 0.42418 0.42844 0.43251 0.43873 0.44955 0.45441 0.45940 0.46179 0.46526 0.47126 0.48507 0.49741 0.50313 0.50380 0.51512 0.51911 0.52994 0.53474 0.53782 0.56283 0.56514 0.58001 0.58377 0.58627 0.59519 0.61269 0.62257 0.62990 0.63957 0.65236 0.65765 0.67095 0.67455 0.69260 0.69585 0.70403 0.71701 0.72566 0.73932 0.76308 0.76641 0.77721 0.81570 0.83356 0.85822 0.86831 0.88760 0.89824 0.90962 0.92843 0.93008 0.94564 0.95216 0.95300 0.96473 0.96766 0.97423 0.99732 1.00736 1.03134 1.03563 1.04272 1.05922 1.06488 1.07767 1.08573 1.09112 1.10513 1.11093 1.11493 1.13221 1.13452 1.13923 1.15315 1.15757 1.16181 1.17862 1.18642 1.19258 1.20162 1.21787 1.23384 1.24790 1.25961 1.28959 1.29077 1.30602 1.30999 1.31864 1.35560 1.38002 1.40663 1.43152 1.45308 1.47396 1.48844 1.51685 1.71727 22.30696 22.40847 22.51406 22.54851 22.57168 22.57743 22.60232 22.62267 22.62665 22.63715 22.64232 22.65101 22.65553 22.68427 22.69735 22.70644 22.72669 22.74028 22.75702 22.77434 22.77675 22.79014 22.83605 41.51627 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 C C 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 -0.432469 0.167848 0.187842 -0.491937 -0.491659 0.315458 0.330871 -0.747696 -0.744872 -0.745571 -0.745906 -0.605943 -0.423956 0.385078 -0.488379 0.221817 -0.843724 -0.424775 0.447812 -0.358350 -0.386722 -0.411146 -0.367909 0.279927 0.207248 0.200706 0.207936 0.200016 0.211586 0.225407 0.225498 0.211692 0.222560 0.212760 0.208873 0.223848 0.212485 0.226485 0.222182 0.211944 0.248569 0.223934 0.223493 0.236021 0.231686 0.246733 0.228071 0.249541 0.234433 0.217330 0.250044 0.353283 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 C C C C C C C C C C C C C C C C C C C C C C C -0.079186 0.167848 0.187842 -0.083983 -0.083707 0.315458 0.330871 -0.085205 -0.097861 -0.100365 -0.085295 -0.357374 -0.200022 0.385078 -0.264886 0.221817 -0.129285 -0.196704 0.447812 -0.108810 -0.152289 -0.193816 -0.117865 0.279927 0.00000 -2.54888578e-01 -2.92646762e-01 5.75708815e-01 4.46378934e+02 2.49863838e+01 2.28752696e+02 5.35916800e+00 -1.55111232e+01 1.78208002e+02 -4.0542 0.0004 0.0005 0.0007 2.1974 9.2511 22.7593 29.2712 40.5400 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 22.4706 29.2308 40.5341 50.3673 61.6646 83.9056 113.3159 123.6399 159.7889 184.1856 197.1462 205.7288 214.1328 216.1535 232.7700 251.7572 259.4314 265.4773 289.1684 301.0251 311.8953 331.8008 338.6858 346.7692 358.7683 362.8395 380.3485 390.2437 410.3457 417.7371 442.0770 458.0067 471.1195 488.7707 507.1654 524.0403 535.7543 538.0930 565.9915 602.1669 632.6400 641.0628 671.0843 696.0634 720.6030 765.3122 771.3018 776.4317 805.5289 821.6645 825.9606 828.8837 839.7121 866.4803 883.5652 887.0518 916.8364 927.0014 929.3696 934.4323 937.2643 955.4525 959.5073 962.2807 968.0618 990.0048 1002.5532 1002.8606 1022.6222 1032.6746 1055.6954 1061.8107 1080.1636 1082.8268 1103.7865 1114.0302 1143.9804 1163.1080 1183.0552 1183.8566 1191.4808 1196.2188 1217.7755 1221.1735 1240.0936 1249.7669 1261.5424 1268.3781 1293.2603 1303.4920 1316.5232 1340.5844 1343.8604 1346.8824 1364.9967 1373.8845 1376.0273 1388.8352 1391.0371 1393.8171 1396.3395 1407.4867 1425.7404 1454.1539 1460.1030 1463.7948 1467.3148 1469.9031 1471.7030 1476.3901 1478.0241 1482.0668 1483.9474 1487.3247 1491.0125 1495.9529 1504.1501 1555.3385 1583.7162 1604.6845 1620.6176 1627.7187 2969.4713 2969.6534 2970.4810 2971.2403 2972.9665 2975.0888 2980.1727 3022.2655 3033.3046 3055.4479 3062.9674 3063.2714 3067.9401 3069.1687 3075.2063 3076.2697 3079.5019 3080.5653 3083.8989 3093.0613 3111.2025 3121.4707 3126.9095 3132.5796 3147.0686 3168.9428 3175.0850 3581.8232 4.0821 3.7883 4.5370 2.7686 3.1160 4.0954 4.0933 3.4314 3.1333 2.5225 1.4142 1.5958 1.7173 1.5034 1.6536 1.0980 1.1933 2.7300 2.5110 2.7532 3.8654 2.5626 3.0754 2.8531 1.1229 2.7597 2.4584 3.6042 3.2834 2.9785 3.3731 2.9604 3.4778 3.7032 3.0510 2.5215 3.0429 2.8861 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