Gaussian 09 GINC-KIMIK2073 CBGUSER 000183483 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.25439999999975 0 1 AuxInfo=1/0/N:7,8,28,22,26,27,20,21,18,16,24,25,14,15,19,13,11,5,12,23,10,17,6,9,3,2,4,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.3,25.1/rA:52OOO1OCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1;s2;s11;s12;s10;s10;s12;s4s13;s16;s17s18;s14;s15;s20s21;s4;s23;s23;s24;s25;s26s27;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9511.inp" -scrdir="/scratch/" chk=000183483.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183483 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 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 6 10 9 11 9 17 23 6 7 8 29 9 30 31 32 33 34 35 36 14 15 12 37 38 13 16 17 39 20 40 21 41 18 42 19 19 43 44 22 45 22 46 47 24 25 26 48 27 49 28 50 28 51 52 1.4439 1.3883 1.3826 1.4596 1.2025 1.3955 1.3956 1.5519 1.5276 1.53 1.1209 1.5356 1.1159 1.0995 1.0938 1.1001 1.0963 1.0947 1.0992 1.3973 1.4089 1.5052 1.1075 1.1058 1.4012 1.4015 1.3981 1.0876 1.4002 1.0889 1.3917 1.0869 1.3998 1.0935 1.4033 1.3949 1.0909 1.0879 1.3961 1.0904 1.4031 1.09 1.087 1.3987 1.4039 1.3983 1.087 1.3945 1.0876 1.3983 1.0901 1.4015 1.0901 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 17 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 31 31 32 5 5 5 34 34 35 2 2 3 1 1 14 2 2 2 12 12 37 11 11 13 12 12 17 10 10 20 10 10 21 12 12 18 4 4 13 16 16 19 17 17 18 14 14 22 15 15 22 20 20 21 4 4 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 23 7 8 29 8 29 29 5 9 30 9 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 6 6 14 15 15 12 37 38 37 38 38 13 16 16 17 39 39 20 40 40 21 41 41 18 42 42 13 19 19 19 43 43 18 44 44 22 45 45 22 46 46 21 47 47 24 25 25 26 48 48 27 49 49 28 50 50 28 51 51 27 52 52 118.8077 118.5206 119.9436 111.0772 109.1928 107.0622 111.4776 109.0333 108.8737 105.4375 108.6345 109.6903 110.9899 111.5694 110.363 111.106 111.7111 111.6367 107.858 106.3424 107.9427 111.1164 112.2452 111.0199 107.4807 107.1211 107.6221 122.1189 106.1771 131.6923 125.7718 111.9028 122.3141 108.3295 109.4672 101.8688 112.569 113.8488 110.1479 119.7907 119.7532 120.4556 117.9669 121.2626 120.7694 118.0243 122.1336 119.8298 118.2833 119.7291 121.9865 120.199 119.7829 120.015 123.3468 113.7539 122.7361 120.5907 119.6982 119.7098 118.0504 120.02 121.9292 120.8215 119.2585 119.9191 120.5324 119.6852 119.7824 120.0237 120.135 119.841 123.7727 113.3999 122.6673 117.9596 121.1579 120.8786 118.0591 119.9811 121.9587 120.6147 119.4458 119.9391 120.4988 119.6283 119.8726 120.1992 119.9767 119.824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 9 9 9 23 23 17 17 7 7 7 8 8 8 29 29 29 6 6 6 8 8 8 29 29 29 6 6 6 7 7 7 29 29 29 1 1 5 5 30 30 1 1 15 15 1 1 14 14 2 2 37 37 38 38 11 11 16 16 11 11 13 13 12 12 39 39 10 10 40 40 10 10 41 41 12 12 42 42 4 4 13 13 16 16 43 43 14 14 45 45 15 15 46 46 4 4 25 25 4 4 24 24 23 23 48 48 23 23 49 49 24 24 50 50 25 25 51 51 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 6 6 6 10 10 9 9 11 11 11 17 17 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 5 9 30 14 15 3 6 12 37 38 13 19 24 25 1 9 30 1 9 30 1 9 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 2 3 2 3 20 40 20 40 21 41 21 41 13 16 13 16 13 16 17 39 17 39 18 42 18 42 4 19 4 19 22 45 22 45 22 46 22 46 19 43 19 43 18 44 18 44 17 44 17 44 21 47 21 47 20 47 20 47 26 48 26 48 27 49 27 49 28 50 28 50 28 51 28 51 27 52 27 52 26 52 26 52 164.1894 -76.7791 43.9312 10.4327 -170.7685 5.3183 -175.7937 89.3263 -33.7617 -150.3514 -36.7267 147.8083 -32.6989 151.799 50.3877 -67.0638 169.4024 -72.9547 169.5937 46.0599 169.3268 51.8752 -71.6585 -60.7247 178.7779 57.8028 61.2978 -59.1996 179.8254 -178.4731 61.0295 -59.9456 177.0961 -62.5154 57.9865 53.9917 174.3802 -65.1179 -66.3313 54.0572 174.5591 124.3617 -56.8996 -120.1546 58.5841 4.0677 -177.1936 178.5373 -0.1876 -0.1439 -178.8688 -178.7708 0.8643 0.076 179.711 100.682 -79.0494 -138.1273 42.1413 -11.8589 168.4096 -179.484 0.8876 0.2456 -179.3829 179.8026 0.449 0.073 -179.2807 -175.3953 -0.3308 4.235 179.2995 0.2393 -179.4287 178.9947 -0.6734 -0.1005 179.9059 -179.7268 0.2795 -0.325 -179.9076 179.0271 -0.5555 175.5847 -4.1829 0.0884 -179.6792 0.2435 -179.9936 179.826 -0.411 -0.2695 179.9561 179.3963 -0.3781 0.198 179.973 -179.8084 -0.0334 -175.2563 4.0313 -0.161 179.1266 175.4674 -4.1511 -0.0912 -179.7098 0.1415 179.9042 -179.1481 0.6145 0.3659 -179.8211 179.9765 -0.2105 0.1278 179.9671 -179.6337 0.2056 -0.3895 179.771 179.798 -0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 312 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= 23436 NPrTT= 119976 LenC2= 19511 LenP2D= 59254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.89D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00087 0.00333 0.00380 0.00401 0.00608 0.00883 0.01395 0.01517 0.01948 0.01987 0.02003 0.02040 0.02052 0.02065 0.02070 0.02076 0.02083 0.02085 0.02089 0.02091 0.02092 0.02098 0.02101 0.02105 0.02107 0.02108 0.02111 0.02113 0.02114 0.02119 0.02123 0.02128 0.02129 0.02145 0.02190 0.02836 0.03254 0.03579 0.04477 0.04783 0.05086 0.05236 0.05482 0.05504 0.05629 0.05676 0.05794 0.06997 0.07021 0.08140 0.11737 0.13909 0.15204 0.15734 0.15964 0.15972 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16013 0.16038 0.16055 0.16065 0.16083 0.16116 0.16981 0.17534 0.18019 0.20311 0.21045 0.21988 0.21998 0.22001 0.22030 0.22034 0.23002 0.23477 0.23540 0.23574 0.24356 0.24615 0.24973 0.25058 0.25184 0.25754 0.26806 0.28552 0.29448 0.29631 0.30605 0.31378 0.31837 0.32044 0.32883 0.33022 0.33245 0.33690 0.33832 0.34083 0.34149 0.34320 0.34362 0.34432 0.34620 0.34709 0.34779 0.34799 0.34805 0.34825 0.34935 0.35071 0.35085 0.35119 0.35132 0.35177 0.35239 0.36439 0.37495 0.40611 0.41504 0.41601 0.41690 0.41855 0.42093 0.42766 0.45030 0.45222 0.45306 0.45518 0.45663 0.45789 0.45871 0.45993 0.46077 0.46206 0.46342 0.46555 0.47808 0.48626 0.50984 0.52502 0.91755 RFO step: Lambda=-5.56022548D-09. 1 2 0.00125669 0.00000042 0.00000017 0.00000000 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 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 2.76040 2.66524 2.64629 2.85799 2.35716 2.67600 2.68346 2.94249 2.92108 2.92159 2.09629 2.90826 2.09549 2.08500 2.08812 2.08708 2.08819 2.09061 2.08602 2.67687 2.67524 2.85758 2.08534 2.08035 2.67579 2.68237 2.67101 2.06997 2.67344 2.06857 2.66195 2.06799 2.66918 2.06967 2.66850 2.66818 2.06944 2.06739 2.66797 2.07104 2.67757 2.07065 2.06925 2.67352 2.66816 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3.13974 3.13585 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.004154 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.303019e-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 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 6 10 9 11 9 17 23 6 7 8 29 9 30 31 32 33 34 35 36 14 15 12 37 38 13 16 17 39 20 40 21 41 18 42 19 19 43 44 22 45 22 46 47 24 25 26 48 27 49 28 50 28 51 52 1.4607 1.4104 1.4004 1.5124 1.2474 1.4161 1.42 1.5571 1.5458 1.546 1.1093 1.539 1.1089 1.1033 1.105 1.1044 1.105 1.1063 1.1039 1.4165 1.4157 1.5122 1.1035 1.1009 1.416 1.4194 1.4134 1.0954 1.4147 1.0946 1.4086 1.0943 1.4125 1.0952 1.4121 1.4119 1.0951 1.094 1.4118 1.0959 1.4169 1.0957 1.095 1.4148 1.4119 1.4128 1.0945 1.412 1.094 1.4147 1.0956 1.415 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 17 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 31 31 32 5 5 5 34 34 35 2 2 3 1 1 14 2 2 2 12 12 37 11 11 13 12 12 17 10 10 20 10 10 21 12 12 18 4 4 13 16 16 19 17 17 18 14 14 22 15 15 22 20 20 21 4 4 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 23 7 8 29 8 29 29 5 9 30 9 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 6 6 14 15 15 12 37 38 37 38 38 13 16 16 17 39 39 20 40 40 21 41 41 18 42 42 13 19 19 19 43 43 18 44 44 22 45 45 22 46 46 21 47 47 24 25 25 26 48 48 27 49 49 28 50 50 28 51 51 27 52 52 118.5232 116.5454 121.3501 112.1093 109.736 105.5532 111.5659 109.0445 108.5978 107.3551 111.1364 110.3582 111.3567 108.6698 107.9502 110.409 109.9211 112.0867 108.486 107.6754 108.1534 110.2373 111.5909 110.4816 107.9417 108.3003 108.182 124.297 108.4787 127.2069 124.6743 114.8525 120.4713 110.4365 107.5686 103.3299 111.9256 112.2732 110.8725 119.836 120.2965 119.8675 119.5925 120.2164 120.1893 119.1208 121.7828 119.0932 119.692 118.7175 121.5902 119.7949 119.591 120.6139 123.1036 115.8351 120.8974 120.6624 119.8398 119.4977 119.1825 118.9935 121.8226 120.909 118.9845 120.1062 120.5187 119.3938 120.0875 119.2878 120.3524 120.3594 122.8234 115.8593 121.1324 118.9354 120.4952 120.5642 119.2528 119.0262 121.7204 120.6714 119.2437 120.0824 120.4467 119.4572 120.096 119.5576 120.2027 120.2389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 11 11 9 9 9 23 23 17 17 7 7 7 8 8 8 29 29 29 6 6 6 8 8 8 29 29 29 6 6 6 7 7 7 29 29 29 1 1 5 5 30 30 1 1 15 15 1 1 14 14 2 2 37 37 38 38 11 11 16 16 11 11 13 13 12 12 39 39 10 10 40 40 10 10 41 41 12 12 42 42 4 4 13 13 16 16 43 43 14 14 45 45 15 15 46 46 4 4 25 25 4 4 24 24 23 23 48 48 23 23 49 49 24 24 50 50 25 25 51 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 6 6 6 10 10 9 9 11 11 11 17 17 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 5 9 30 14 15 3 6 12 37 38 13 19 24 25 1 9 30 1 9 30 1 9 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 2 3 2 3 20 40 20 40 21 41 21 41 13 16 13 16 13 16 17 39 17 39 18 42 18 42 4 19 4 19 22 45 22 45 22 46 22 46 19 43 19 43 18 44 18 44 17 44 17 44 21 47 21 47 20 47 20 47 26 48 26 48 27 49 27 49 28 50 28 50 28 51 28 51 27 52 27 52 26 52 26 166.5661 -71.4364 48.2918 2.415 -177.0964 0.855 179.4351 96.5162 -25.8926 -143.2208 -33.8095 150.814 -37.8559 147.0413 58.5594 -63.3007 177.9213 -65.9993 172.1407 53.3626 177.1571 55.297 -63.481 -61.7725 178.5785 58.2671 61.7655 -57.8835 -178.1949 -178.286 62.065 -58.2463 -178.3366 -58.4033 61.9974 56.7905 176.7237 -62.8755 -63.4209 56.5123 176.9131 156.7559 -24.7168 -83.6036 94.9237 35.6042 -145.8685 -179.3298 1.3221 0.1558 -179.1923 179.3951 -0.7923 -0.1386 179.674 97.2776 -82.7461 -142.9059 37.0704 -17.4624 162.5139 -179.5141 0.9841 0.5094 -178.9923 179.9253 0.1185 -0.0984 -179.9052 -175.805 -0.6551 3.6969 178.8468 0.001 -179.7743 179.3668 -0.4085 -0.0361 179.9538 -179.8431 0.1468 -0.1786 179.7126 179.6262 -0.4826 175.8663 -3.7084 0.3796 -179.1951 0.0401 179.6024 -179.8514 -0.2892 -0.1724 -179.9646 179.6003 -0.1919 0.19 179.9822 -179.7998 -0.0077 -175.5213 3.6545 -0.6703 178.5055 175.63 -4.0962 0.4376 -179.2886 0.3486 179.7722 -178.8266 0.597 0.1221 -179.9841 179.8407 -0.2655 0.1962 179.8682 -179.2225 0.4494 -0.435 179.8931 179.6718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.25439999999975 AuxInfo=1/0/N:7,8,28,22,26,27,20,21,18,16,24,25,14,15,19,13,11,5,12,23,10,17,6,9,3,2,4,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.3,25.1/rA:52OOO1OCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1;s2;s11;s12;s10;s10;s12;s4s13;s16;s17s18;s14;s15;s20s21;s4;s23;s23;s24;s25;s26s27;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2813729 0.0977462 0.0935523 -9.97241 -9.97117 -9.97014 -9.96339 -9.95884 -9.92420 -9.91439 -9.91432 -9.91320 -9.91178 -9.91126 -9.91073 -9.90897 -9.90762 -9.90563 -9.90306 -9.90199 -9.90090 -9.89751 -9.89652 -9.89404 -9.87998 -9.86798 -1.04285 -1.00178 -0.98434 -0.96102 -0.80103 -0.78675 -0.78106 -0.74679 -0.72394 -0.70068 -0.69057 -0.68484 -0.67782 -0.67235 -0.66012 -0.62638 -0.61414 -0.58784 -0.56983 -0.55952 -0.55431 -0.54464 -0.53487 -0.51916 -0.50274 -0.49707 -0.48916 -0.47191 -0.46562 -0.44977 -0.44101 -0.43690 -0.43187 -0.42571 -0.42079 -0.41401 -0.40328 -0.40126 -0.39681 -0.39144 -0.38935 -0.38641 -0.38059 -0.37596 -0.37470 -0.36149 -0.35735 -0.35315 -0.34112 -0.33489 -0.33163 -0.32884 -0.32640 -0.32442 -0.32365 -0.31448 -0.31057 -0.30498 -0.30072 -0.29646 -0.29362 -0.28960 -0.28367 -0.27602 -0.26725 -0.24238 -0.23918 -0.23547 -0.23169 -0.22610 -0.19677 -0.19199 -0.06068 -0.05167 -0.04627 -0.04066 -0.03243 -0.02620 -0.02034 0.05865 0.06524 0.06928 0.07754 0.09140 0.09225 0.09495 0.10365 0.10790 0.11229 0.11656 0.11892 0.12461 0.12627 0.13045 0.13397 0.13667 0.13758 0.13875 0.14279 0.14537 0.15202 0.15349 0.15448 0.16123 0.16797 0.17075 0.17343 0.17585 0.18010 0.18839 0.19575 0.20219 0.20522 0.20958 0.21250 0.21463 0.21641 0.22344 0.23293 0.23525 0.23898 0.24529 0.25491 0.25731 0.25865 0.26312 0.26976 0.27179 0.27731 0.28009 0.28155 0.28423 0.28485 0.29376 0.30147 0.30501 0.30768 0.31058 0.31850 0.32247 0.32833 0.33658 0.33886 0.34229 0.34763 0.34964 0.35501 0.35625 0.36152 0.36458 0.36867 0.37220 0.37500 0.37785 0.38263 0.38722 0.38862 0.39332 0.39561 0.40049 0.40455 0.40656 0.40841 0.40961 0.41602 0.41827 0.42581 0.43019 0.43766 0.44190 0.44340 0.44793 0.45194 0.45679 0.46297 0.46637 0.48438 0.49016 0.49340 0.49905 0.51303 0.51442 0.51916 0.53093 0.53671 0.54583 0.55704 0.56346 0.57008 0.58333 0.59543 0.60046 0.60459 0.62001 0.62607 0.63455 0.63948 0.64050 0.65007 0.65337 0.66033 0.67108 0.68047 0.69695 0.71565 0.72162 0.72396 0.73144 0.74245 0.77090 0.78157 0.79470 0.81240 0.81507 0.83456 0.85095 0.87255 0.87916 0.88545 0.88944 0.90495 0.90612 0.91643 0.92775 0.93500 0.94585 0.95302 0.96792 0.96912 0.98273 0.99283 0.99647 1.00387 1.00639 1.02296 1.02974 1.03967 1.05533 1.06633 1.07870 1.08425 1.09303 1.10813 1.11547 1.12448 1.13749 1.14518 1.15014 1.15787 1.16746 1.17698 1.18215 1.20233 1.23078 1.25146 1.26290 1.28489 1.30821 1.31126 1.33843 1.34850 1.36574 1.37163 1.42349 1.45380 1.48243 1.49552 1.54334 1.72646 1.78087 1.82689 1.87935 22.27611 22.29172 22.31637 22.43034 22.51570 22.52316 22.54342 22.54751 22.55160 22.55332 22.57601 22.60598 22.61715 22.63138 22.65366 22.65456 22.66101 22.67681 22.67998 22.69204 22.71079 22.78376 22.79304 22.80322 41.52090 41.55405 41.58359 41.60155 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 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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 -1.5593 -1.6704 -0.7034 2.3909 -157.1549 -154.7295 -165.2475 2.7229 -1.2067 -2.7976 1.8890 4.3145 -6.2035 2.7229 -1.2067 -2.7976 -51.6214 17.8535 31.0750 31.9203 -8.5974 -33.1991 -9.4890 -4.4344 16.3017 -23.4231 -9759.3408 -3028.3350 -3209.4136 1208.3532 -696.8033 1193.3645 349.7889 -877.7879 342.0917 -2258.0100 -2279.4482 -1001.5282 124.5028 -250.8404 538.8465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:7,8,28,22,26,27,20,21,18,16,24,25,14,15,19,13,11,5,12,23,10,17,6,9,3,2,4,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.3,25.1/rA:52OOO1OCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1;s2;s11;s12;s10;s10;s12;s4s13;s16;s17s18;s14;s15;s20s21;s4;s23;s23;s24;s25;s26s27;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2543138 0.0834655 0.0760943 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= 315 315 315 315 315 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 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= 23436 NPrTT= 119976 LenC2= 18748 LenP2D= 56180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.50D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 307 307 307 308 308 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1227.71628366239 -1227.76042136310 -0.044137700711 -1228.03768141030 -0.277260047197 -1227.12143746378 0.916243946514 -1228.13425642586 -1.012818962075 -1228.21249138141 -0.078234955552 -1228.21755599273 -0.005064611320 -1228.21797612309 -0.000420130359 -1228.21805961180 -0.000083488712 -1228.21806832322 -0.000008711421 -1228.21811221464 -0.000043891423 -1228.21812629142 -0.000014076780 -1228.21812388278 0.000002408642 -1228.21812653599 -0.000002653211 -1228.21812662360 -0.000000087603 -1228.21812662551 -0.000000001914 -1228.21812662563 -0.000000000117 -1228.21812662555 0.000000000075 -1228.21812663 18 1.223449380247e+03 -7.950526197921e+03 2.954883295888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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. -6.13485507e-01 -6.57194838e-01 -2.76724228e-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 8 8 8 6 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 0.009155295 -0.003837269 0.000174145 -0.004346143 -0.016719523 -0.014542840 0.032417381 0.037132179 0.051042529 -0.001844243 0.005159108 0.001005674 -0.009529292 -0.006391585 0.002774572 0.005711030 -0.004283894 0.008565894 0.004075751 0.008700678 0.006418825 0.003450305 -0.002211352 -0.004212344 -0.025334905 -0.038414255 -0.048693871 0.014812393 0.001598456 -0.000091837 -0.011312800 -0.002711464 0.010539828 -0.003634868 -0.009056471 0.008920201 -0.000789631 -0.000415320 0.000039470 -0.006934063 -0.004296539 0.003128877 -0.002169484 0.001291766 -0.000709960 0.011067659 0.003544189 0.006869999 -0.001537606 0.012034970 -0.003538570 0.008496134 0.008010158 0.002129794 0.000619875 0.000081287 0.000638508 -0.009009287 0.001376407 -0.002785589 0.007342379 0.006552289 -0.006620779 -0.003565378 0.007495104 -0.007305380 -0.008729582 0.008229085 0.004551887 0.004861477 -0.000458222 -0.000633890 -0.000355078 -0.000770124 -0.000932122 0.005318073 -0.007696569 -0.005305152 -0.011959986 0.000035161 -0.001498524 -0.006318852 -0.006702393 -0.006761659 0.002757335 0.003433583 -0.004120337 0.001414871 0.001546974 0.007519342 0.001008706 0.000097420 -0.002909401 0.003045915 -0.006872230 0.002029450 -0.000526518 0.000293428 0.002240725 0.003414179 -0.003788958 0.003198230 -0.006032575 -0.003763075 -0.003114525 0.001347928 0.003426915 -0.001707889 -0.000495549 0.000692598 -0.001730288 -0.001910263 0.005967969 0.002565178 -0.002810071 -0.003538006 0.000433747 -0.000779288 -0.001652610 0.000908992 0.003829066 -0.001734299 0.001615543 -0.000437583 -0.000104534 0.000987460 0.001884621 0.002073279 0.000422799 -0.002407070 0.002326256 -0.001852263 -0.003824015 0.000855319 -0.000522888 0.002685733 0.002154955 -0.002244478 -0.001941193 0.003823006 -0.003671562 0.004362337 -0.000044289 0.000111583 -0.000303671 0.003109285 0.002436744 0.001958019 -0.002434884 -0.002096426 -0.003794865 0.000060061 -0.000466683 -0.002402599 -0.003204025 -0.003200738 0.051042529 0.009233422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1228.23712355627 -1228.23711723283 0.000006323448 -1228.23707171798 0.000045514849 -1228.23707161280 0.000000105177 -1228.23707417824 -0.000002565439 -1228.23708044383 -0.000006265588 -1228.23708197468 -0.000001530851 -1228.23708198653 -0.000000011847 -1228.23708198705 -0.000000000526 -1228.23708198724 -0.000000000185 -1228.23708198720 0.000000000040 -1228.23708199 11 1.222072055287e+03 -7.728228291932e+03 2.844580830729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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 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-9.966397 -9.963037 -9.930715 -9.919720 -9.918661 -9.918569 -9.918311 -9.917356 -9.916652 -9.916573 -9.914017 -9.912391 -9.911298 -9.906445 -9.905470 -9.904600 -9.900565 -9.899206 -9.884734 -9.878802 -1.015685 -0.989273 -0.971332 -0.939006 -0.796173 -0.781837 -0.774269 -0.743963 -0.720394 -0.698028 -0.686943 -0.679845 -0.673733 -0.670449 -0.658267 -0.626656 -0.615105 -0.584564 -0.566272 -0.557769 -0.551514 -0.543285 -0.533799 -0.520905 -0.502980 -0.495856 -0.482470 -0.468583 -0.461163 -0.445523 -0.440897 -0.437267 -0.426789 -0.422887 -0.416687 -0.408372 -0.404311 -0.401526 -0.397199 -0.389097 -0.386240 -0.384649 -0.381507 -0.373082 -0.365560 -0.359621 -0.356962 -0.349043 -0.340401 -0.333905 -0.332807 -0.330105 -0.326346 -0.325327 -0.323390 -0.315754 -0.311340 -0.303355 -0.302405 -0.298065 -0.294299 -0.291221 -0.280287 -0.276174 -0.265846 -0.242581 -0.238093 -0.234775 -0.231578 -0.224574 -0.200148 -0.193562 -0.064407 -0.056587 -0.052175 -0.045444 -0.035020 -0.033393 -0.024191 0.039838 0.058020 0.058122 0.080816 0.083538 0.087409 0.094237 0.102219 0.105784 0.106606 0.110822 0.118697 0.122113 0.124040 0.126357 0.128591 0.130751 0.132681 0.135074 0.142236 0.144548 0.145930 0.149135 0.151473 0.156319 0.157959 0.160431 0.162802 0.168163 0.173942 0.174856 0.185667 0.191142 0.194330 0.199181 0.202756 0.207576 0.212408 0.218767 0.219423 0.228135 0.234903 0.238726 0.248864 0.250837 0.256849 0.260224 0.261056 0.265896 0.271361 0.273030 0.277526 0.279356 0.284094 0.287499 0.292509 0.294749 0.299756 0.307298 0.314889 0.321880 0.325029 0.331710 0.336350 0.339552 0.342170 0.346750 0.353430 0.354827 0.356729 0.358728 0.360119 0.366568 0.369449 0.371449 0.373227 0.375599 0.385072 0.386064 0.389496 0.391378 0.395152 0.398325 0.401917 0.407241 0.408078 0.413619 0.414848 0.417837 0.422094 0.425339 0.428393 0.435966 0.439566 0.442565 0.449227 0.451321 0.459005 0.470461 0.474239 0.477736 0.482295 0.496964 0.500862 0.510120 0.519445 0.526107 0.536708 0.549960 0.560920 0.568643 0.583861 0.590717 0.595254 0.608387 0.613624 0.619212 0.621161 0.625523 0.631939 0.636454 0.644816 0.658102 0.671728 0.680155 0.698693 0.699886 0.705016 0.706428 0.714388 0.741415 0.758611 0.775875 0.814564 0.826200 0.838616 0.842885 0.857328 0.869011 0.877746 0.886979 0.894332 0.904821 0.907589 0.915584 0.927806 0.936325 0.938418 0.949533 0.953172 0.964249 0.970196 0.982696 0.992293 1.003086 1.008281 1.019184 1.035529 1.044215 1.055367 1.063837 1.071211 1.082706 1.095853 1.102410 1.108110 1.120443 1.133963 1.136688 1.146168 1.156358 1.168541 1.181780 1.193020 1.196397 1.234263 1.251210 1.261118 1.276455 1.286926 1.298938 1.306496 1.338461 1.345840 1.380081 1.446433 1.474278 1.485197 1.511972 1.730099 1.800352 1.804789 1.858916 22.270293 22.287423 22.307157 22.414399 22.509647 22.514164 22.535986 22.541932 22.547765 22.555862 22.559949 22.601370 22.613998 22.620259 22.636107 22.641702 22.644071 22.659598 22.674490 22.677246 22.690567 22.758066 22.771448 22.776377 41.517553 41.565946 41.571332 41.587877 29.115493 29.115412 29.115602 29.116379 15.955452 15.956724 15.957617 15.957165 15.957587 15.956871 15.955232 15.953358 15.958727 15.955684 15.956185 15.956210 15.954726 15.954474 15.954663 15.956279 15.954497 15.955964 15.956240 15.954726 15.954568 15.956201 15.956781 15.956718 2.471493 2.549164 2.529896 2.823457 1.539254 1.547546 1.525695 1.516620 1.624856 1.676253 1.623543 1.589988 1.649647 1.721217 1.730944 1.673677 1.342424 1.673295 1.552212 1.593676 1.467232 1.564726 1.540155 1.557141 1.494736 1.408207 1.452557 1.230540 1.207601 1.366323 1.406563 1.291934 1.392831 1.427444 1.421684 2.090155 1.298625 1.368966 1.207351 1.177817 1.191084 1.411251 1.520600 1.189172 1.380456 1.396681 1.462157 1.283580 1.380118 1.191901 1.132976 1.402074 1.570822 1.418754 1.533019 1.443169 1.679756 1.437050 1.675386 1.310667 1.457647 1.317647 1.762818 1.843553 2.263056 1.492611 1.601439 1.362049 1.667228 1.142111 1.696172 1.686039 1.869786 1.806112 1.573099 1.435896 1.467932 1.591588 1.583102 2.260213 2.070700 1.899138 1.510350 1.461004 1.493307 1.538884 1.463229 1.535693 1.344089 1.596586 1.355062 1.431254 1.218856 1.194936 1.279359 1.375615 1.211020 1.233926 1.178819 1.291046 1.234111 1.342089 1.419921 1.442249 1.431960 1.299217 1.283240 1.439624 1.282481 1.405681 2.032286 2.096671 1.641323 1.575215 1.170159 1.336625 0.994408 1.209365 1.395824 1.169956 1.223471 1.407650 1.420936 1.447891 1.562194 1.340548 1.356713 1.467866 1.452956 1.478213 1.383726 1.522597 1.396659 1.575025 1.498843 1.579824 1.428678 1.437304 1.677570 1.596037 1.488617 1.488391 1.942162 1.648622 1.663332 1.519791 1.678188 1.650151 1.598196 1.753944 1.735956 1.743319 1.794670 1.900979 1.686634 1.592921 1.667935 1.858193 1.908399 1.819198 1.795582 1.845516 1.630834 2.077417 1.850296 1.687820 1.921987 2.120505 1.792221 2.163239 1.688329 2.204870 2.079046 1.755925 1.866010 2.253913 2.280217 1.807035 2.366520 2.019673 1.861220 2.184430 2.079949 2.020578 2.130765 2.091593 2.204856 1.982330 2.139205 2.180042 2.020891 2.358663 1.984988 3.083126 2.578988 2.762234 3.075512 1.996894 2.216015 1.907373 1.857483 1.974519 2.178998 2.042145 2.292721 2.482065 2.896931 2.782118 2.380592 2.526563 2.429403 2.416094 2.407428 2.718511 2.735487 2.831924 2.828994 2.755463 2.794014 2.865354 2.769822 2.883193 2.839786 2.821524 2.847152 2.902528 2.915624 2.951756 2.881152 2.899365 2.942225 2.920566 2.883420 2.898048 2.995599 3.005771 3.022097 3.024338 3.012951 2.669224 2.976548 2.870987 2.841544 2.799856 2.737631 2.683315 2.713673 2.609577 2.634962 2.679456 2.608852 2.750768 2.605150 2.737386 2.763840 2.802157 2.831436 2.825566 2.710231 2.818186 2.770403 2.765333 2.784242 2.986271 3.183861 2.907722 2.986480 3.017484 5.127081 5.418185 5.426965 5.429832 57.407786 57.408326 57.407536 57.408953 57.408401 57.406405 57.406539 57.406094 57.406120 57.403291 57.406360 57.396799 57.397093 57.392895 57.393046 57.393155 57.395234 57.395884 57.380976 57.393965 57.398294 57.381520 57.383062 57.381758 105.846878 105.838415 105.839992 105.840256 1.222072055287D+03 PT16128S 2017-10-15T13:49:59.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85936 0.93861 0.92150 1.17393 1.11648 1.16400 0.36041 0.28036 0.33702 1.13236 0.85927 0.94783 0.89237 1.00802 1.21890 1.21165 0.13992 0.43797 0.40489 1.13244 0.85919 0.97403 0.83297 1.29129 1.05017 1.07479 0.40688 0.31168 0.24921 1.13223 0.85941 0.93875 0.90287 1.11160 1.18200 1.17596 0.26632 0.36083 0.36512 1.17433 0.81408 0.72504 0.57931 0.86647 0.86589 0.88352 0.04985 0.09218 0.04986 1.17441 0.81390 0.74133 0.62714 0.87212 0.82676 0.86516 0.08192 0.03290 0.08311 1.17419 0.81432 0.72323 0.69630 0.88792 0.92264 0.92100 0.17861 0.19313 0.22243 1.17422 0.81428 0.72602 0.69132 0.91764 0.90972 0.89591 0.21661 0.20600 0.17476 1.17457 0.81377 0.80696 0.25097 0.82104 0.78691 0.86362 0.05597 0.12677 0.08359 1.17442 0.81396 0.77970 0.27405 0.94751 0.80803 0.79841 -0.08859 0.04466 0.06219 1.17435 0.81407 0.74181 0.71689 0.83212 0.89555 0.88874 0.15524 0.14355 0.16168 1.17435 0.81396 0.75795 0.35536 0.89318 0.89885 0.81743 -0.11602 -0.21246 0.07669 1.17428 0.81397 0.74655 0.54518 0.90786 0.92354 0.82690 0.21505 0.23227 0.20636 1.17427 0.81408 0.74928 0.50539 0.91435 0.87139 0.87719 0.09391 0.18142 0.15962 1.17432 0.81408 0.75016 0.54367 0.93855 0.85335 0.85106 0.19580 0.14549 0.14965 1.17433 0.81400 0.75036 0.56965 0.90992 0.90343 0.82327 0.20067 0.01427 0.22380 1.17442 0.81395 0.77590 0.30205 0.77614 0.96160 0.81519 -0.04325 -0.07942 0.15320 1.17439 0.81409 0.75704 0.51601 0.88870 0.93169 0.79923 0.07890 0.08531 0.14798 1.17433 0.81405 0.75047 0.56497 0.88579 0.92565 0.82851 0.09253 0.17833 0.19884 1.17439 0.81404 0.75531 0.52863 0.94461 0.83693 0.83618 0.11677 0.10579 0.10486 1.17440 0.81414 0.75735 0.50445 0.93192 0.84359 0.84297 0.02472 0.15233 0.15205 1.17436 0.81415 0.75224 0.52049 0.91361 0.85935 0.85822 -0.01189 0.20180 0.19628 1.17443 0.81400 0.77797 0.29676 0.92412 0.81414 0.81146 -0.13833 0.05672 0.11816 1.17429 0.81408 0.75024 0.50506 0.94511 0.86725 0.84144 0.18916 0.14180 0.13626 1.17433 0.81408 0.75134 0.53897 0.90730 0.88036 0.85328 0.09449 0.19686 0.19026 1.17439 0.81412 0.75635 0.51590 0.92598 0.86038 0.83100 -0.01519 0.18231 0.16928 1.17440 0.81414 0.75801 0.50527 0.94515 0.84851 0.82385 0.15066 0.06716 0.10693 1.17437 0.81418 0.75346 0.51887 0.91797 0.86480 0.84504 0.01947 0.15474 0.19275 0.51093 0.28412 0.50839 0.23533 0.50933 0.25066 0.51538 0.27620 0.51041 0.23093 0.51392 0.26313 0.51626 0.27075 0.51030 0.25086 0.50737 0.24972 0.51412 0.25599 0.51539 0.19796 0.51416 0.19880 0.51513 0.22784 0.51249 0.20990 0.51740 0.24710 0.51366 0.21942 0.51913 0.26185 0.51906 0.25125 0.51965 0.24843 0.51639 0.21757 0.51408 0.22116 0.51812 0.24814 0.51841 0.24808 0.51891 0.24731 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 O O O C 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 -0.283942 -0.253185 -0.182645 -0.295089 -0.100533 -0.118746 -0.733772 -0.726472 0.215815 0.385658 -0.523994 0.540706 -0.591962 -0.340890 -0.416115 -0.383695 0.350228 -0.193346 -0.413471 -0.217503 -0.197896 -0.278614 0.350563 -0.364688 -0.401280 -0.214525 -0.194076 -0.255649 0.204954 0.256285 0.240009 0.208422 0.258653 0.222951 0.212991 0.238840 0.242915 0.229888 0.286652 0.287036 0.257028 0.277608 0.235504 0.266917 0.219018 0.229693 0.231920 0.266049 0.264764 0.233733 0.233513 0.233774 0.00000 -9.97814 -9.97579 -9.97554 -9.96640 -9.96304 -9.93072 -9.91972 -9.91866 -9.91857 -9.91831 -9.91736 -9.91665 -9.91657 -9.91402 -9.91239 -9.91130 -9.90644 -9.90547 -9.90460 -9.90056 -9.89921 -9.88473 -9.87880 -1.01569 -0.98927 -0.97133 -0.93901 -0.79617 -0.78184 -0.77427 -0.74396 -0.72039 -0.69803 -0.68694 -0.67985 -0.67373 -0.67045 -0.65827 -0.62666 -0.61511 -0.58456 -0.56627 -0.55777 -0.55151 -0.54329 -0.53380 -0.52091 -0.50298 -0.49586 -0.48247 -0.46858 -0.46116 -0.44552 -0.44090 -0.43727 -0.42679 -0.42289 -0.41669 -0.40837 -0.40431 -0.40153 -0.39720 -0.38910 -0.38624 -0.38465 -0.38151 -0.37308 -0.36556 -0.35962 -0.35696 -0.34904 -0.34040 -0.33391 -0.33281 -0.33010 -0.32635 -0.32533 -0.32339 -0.31575 -0.31134 -0.30336 -0.30240 -0.29806 -0.29430 -0.29122 -0.28029 -0.27617 -0.26585 -0.24258 -0.23809 -0.23478 -0.23158 -0.22457 -0.20015 -0.19356 -0.06441 -0.05659 -0.05217 -0.04544 -0.03502 -0.03339 -0.02419 0.03984 0.05802 0.05812 0.08082 0.08354 0.08741 0.09424 0.10222 0.10578 0.10661 0.11082 0.11870 0.12211 0.12404 0.12636 0.12859 0.13075 0.13268 0.13507 0.14224 0.14455 0.14593 0.14914 0.15147 0.15632 0.15796 0.16043 0.16280 0.16816 0.17394 0.17486 0.18567 0.19114 0.19433 0.19918 0.20276 0.20758 0.21241 0.21877 0.21942 0.22813 0.23490 0.23873 0.24886 0.25084 0.25685 0.26022 0.26106 0.26590 0.27136 0.27303 0.27753 0.27936 0.28409 0.28750 0.29251 0.29475 0.29976 0.30730 0.31489 0.32188 0.32503 0.33171 0.33635 0.33955 0.34217 0.34675 0.35343 0.35483 0.35673 0.35873 0.36012 0.36657 0.36945 0.37145 0.37323 0.37560 0.38507 0.38606 0.38950 0.39138 0.39515 0.39833 0.40192 0.40724 0.40808 0.41362 0.41485 0.41784 0.42209 0.42534 0.42839 0.43597 0.43957 0.44257 0.44923 0.45132 0.45900 0.47046 0.47424 0.47774 0.48230 0.49696 0.50086 0.51012 0.51945 0.52611 0.53671 0.54996 0.56092 0.56864 0.58386 0.59072 0.59525 0.60839 0.61362 0.61921 0.62116 0.62552 0.63194 0.63645 0.64482 0.65810 0.67173 0.68016 0.69869 0.69989 0.70502 0.70643 0.71439 0.74142 0.75861 0.77588 0.81456 0.82620 0.83862 0.84288 0.85733 0.86901 0.87775 0.88698 0.89433 0.90482 0.90759 0.91558 0.92781 0.93633 0.93842 0.94953 0.95317 0.96425 0.97020 0.98270 0.99229 1.00309 1.00828 1.01918 1.03553 1.04422 1.05537 1.06384 1.07121 1.08271 1.09585 1.10241 1.10811 1.12044 1.13396 1.13669 1.14617 1.15636 1.16854 1.18178 1.19302 1.19640 1.23426 1.25121 1.26112 1.27646 1.28693 1.29894 1.30650 1.33846 1.34584 1.38008 1.44643 1.47428 1.48520 1.51197 1.73010 1.80035 1.80479 1.85892 22.27029 22.28742 22.30716 22.41440 22.50965 22.51416 22.53599 22.54193 22.54777 22.55586 22.55995 22.60137 22.61400 22.62026 22.63611 22.64170 22.64407 22.65960 22.67449 22.67725 22.69057 22.75807 22.77145 22.77638 41.51755 41.56595 41.57133 41.58788 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81508 -18.80852 -18.79307 -18.77165 -10.03520 -9.97814 -9.97579 -9.97554 -9.96640 -9.96304 -9.93072 -9.91972 -9.91866 -9.91857 -9.91831 -9.91736 -9.91665 -9.91657 -9.91402 -9.91239 -9.91130 -9.90644 -9.90547 -9.90460 -9.90056 -9.89921 -9.88473 -9.87880 -1.01569 -0.98927 -0.97133 -0.93901 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0.50799 0.25179 0.50739 0.24589 0.51499 0.25614 0.51214 0.21477 0.51598 0.23266 0.51213 0.23850 0.51129 0.21477 0.51492 0.24996 0.51110 0.22740 0.51586 0.25891 0.51602 0.25708 0.51580 0.25681 0.51265 0.22193 0.51143 0.23054 0.51544 0.25516 0.51547 0.25369 0.51534 0.25348 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 O O O C 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 -0.289230 -0.263006 -0.212434 -0.311017 -0.105997 -0.096875 -0.708327 -0.703568 0.207547 0.400782 -0.493273 0.525506 -0.548826 -0.326563 -0.401216 -0.396283 0.343447 -0.199438 -0.394841 -0.239223 -0.196863 -0.261238 0.346215 -0.357066 -0.385648 -0.207037 -0.193721 -0.250693 0.219593 0.240305 0.240436 0.207212 0.232832 0.216260 0.207666 0.240223 0.246727 0.228871 0.273090 0.251363 0.249372 0.273944 0.235122 0.261500 0.225227 0.226904 0.227384 0.265420 0.258028 0.229395 0.230836 0.231175 0.00000 -8.49500949e-01 -6.85184114e-01 -2.88733049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1592 -1.7416 -0.7339 2.8695 -159.7526 -152.2662 -166.0917 5.2498 -4.7176 -3.5070 -0.3824 7.1039 -6.7216 5.2498 -4.7176 -3.5070 -76.5498 9.6396 54.3979 17.5643 -35.1263 -15.7186 -6.6418 -10.0119 -1.1502 -35.5637 -12742.0909 -3473.2967 -2272.2682 886.7317 -323.6102 549.9788 190.0672 -189.9412 214.1283 -2893.5774 -2840.1626 -928.3448 100.7124 -24.9721 297.4952 0 -1228.237082 5.209E-9 5.917E-6 -0.2842879,5.2816096,-4.9973217,3.9030777,-3.5074247,-2.6073403 C01 [X(C24H24O4)] -0.8495009 -0.6851841 -0.288733 @ 0.000015691 0.000003094 -0.000008540 -0.000029891 0.000022559 -0.000000097 0.000000931 0.000004198 -0.000001919 0.000003717 -0.000002373 0.000000186 -0.000000314 0.000004051 0.000002807 -0.000022127 0.000000015 0.000007881 0.000001303 -0.000003864 0.000002502 -0.000002030 -0.000003654 -0.000007113 0.000019824 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0.000000998 -0.000000584 -0.000000429 0.000000040 -0.000000058 0.000003165 0.000000584 0.000000643 0.000002427 0.000006626 0.000000962 0.000000242 0.000002024 -0.000001226 -0.000003098 0.000001830 -0.000000794 -0.000001176 0.000000072 0.000002180 0.000003364 0.000001496 0.000000969 0.000000215 0.000001140 0.000000017 0.000000227 0.000000482 0.000000413 0.000000004 -0.000000432 0.000000228 0.000000205 -0.000000627 0.000000318 -0.000000388 -0.000000799 -0.000000312 0.000000354 -0.000000448 0.000000651 0.000001779 0.000001241 -0.000000209 0.000000536 -0.000000028 -0.000000375 0.000001899 0.000000936 -0.000000067 0.000000868 0.000000247 352.25439999999975 AuxInfo=1/0/N:7,8,28,22,26,27,20,21,18,16,24,25,14,15,19,13,11,5,12,23,10,17,6,9,3,2,4,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.3,25.1/rA:52OOO1OCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1;s2;s11;s12;s10;s10;s12;s4s13;s16;s17s18;s14;s15;s20s21;s4;s23;s23;s24;s25;s26s27;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000183483 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.25439999999975 0 1 AuxInfo=1/0/N:7,8,28,22,26,27,20,21,18,16,24,25,14,15,19,13,11,5,12,23,10,17,6,9,3,2,4,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.3,25.1/rA:52OOO1OCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1;s2;s11;s12;s10;s10;s12;s4s13;s16;s17s18;s14;s15;s20s21;s4;s23;s23;s24;s25;s26s27;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10668.inp" -scrdir="/scratch/" chk=000183483-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 000183483 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 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000040 0.077235 0.023993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805734e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2433.3383751456 328 768 328 100 100 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 C24H24O4 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 0 352.25439999999975 AuxInfo=1/0/N:7,8,28,22,26,27,20,21,18,16,24,25,14,15,19,13,11,5,12,23,10,17,6,9,3,2,4,1/E:(1,2)(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.3,25.1/rA:52OOO1OCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1;s2;s11;s12;s10;s10;s12;s4s13;s16;s17s18;s14;s15;s20s21;s4;s23;s23;s24;s25;s26s27;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2543138 0.0834655 0.0760943 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= 23436 NPrTT= 119976 LenC2= 18748 LenP2D= 56180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.50D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 307 307 307 307 307 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1227.75430060983 -1227.73937971791 0.014920891922 -1228.01749183407 -0.278112116162 -1227.21842384268 0.799067991391 -1228.16932222172 -0.950898379039 -1228.22782010890 -0.058497887178 -1228.23627230299 -0.008452194088 -1228.23701717129 -0.000744868303 -1228.23710264974 -0.000085478453 -1228.23711192379 -0.000009274044 -1228.23710104292 0.000010880867 -1228.23711116513 -0.000010122207 -1228.23710714656 0.000004018566 -1228.23711156906 -0.000004422498 -1228.23711173740 -0.000000168343 -1228.23711174077 -0.000000003373 -1228.23711174092 -0.000000000150 -1228.23711174097 -0.000000000052 -1228.23711174097 0.000000000007 -1228.23711174 19 1.222071883881e+03 -7.728228243795e+03 2.844580873027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 402653184 MDV= 402431851 LenX= 402431851 LenY= 402323826 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= 402652332 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= 660000000 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= 2.28D-14 1.00D-09 XBig12= 5.83D+02 9.60D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.71D+02 2.37D+00. 156 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.05D-01 5.59D-02. 156 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D-04 6.83D-04. 106 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 4.73D-08 2.56D-05. 11 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 6.08D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 3.16D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 744 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.332 19.549 278.556 17.512 12.659 195.791 589.637 36.652 526.401 44.081 37.478 340.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10914.400S 2017-10-15T14:35:42.000+02:00 -18.81507 -18.80852 -18.79307 -18.77165 -10.03519 -9.97814 -9.97579 -9.97554 -9.96639 -9.96305 -9.93072 -9.91972 -9.91866 -9.91857 -9.91831 -9.91736 -9.91665 -9.91657 -9.91401 -9.91239 -9.91130 -9.90645 -9.90548 -9.90461 -9.90057 -9.89922 -9.88474 -9.87880 -1.01568 -0.98927 -0.97133 -0.93900 -0.79618 -0.78184 -0.77427 -0.74396 -0.72039 -0.69803 -0.68694 -0.67985 -0.67373 -0.67045 -0.65827 -0.62666 -0.61511 -0.58456 -0.56627 -0.55777 -0.55152 -0.54329 -0.53380 -0.52090 -0.50298 -0.49585 -0.48247 -0.46858 -0.46116 -0.44552 -0.44090 -0.43727 -0.42679 -0.42289 -0.41669 -0.40837 -0.40431 -0.40152 -0.39720 -0.38910 -0.38624 -0.38465 -0.38151 -0.37309 -0.36556 -0.35962 -0.35696 -0.34905 -0.34040 -0.33391 -0.33281 -0.33010 -0.32635 -0.32533 -0.32339 -0.31576 -0.31134 -0.30336 -0.30240 -0.29806 -0.29430 -0.29122 -0.28029 -0.27618 -0.26584 -0.24258 -0.23809 -0.23477 -0.23158 -0.22457 -0.20015 -0.19357 -0.06440 -0.05659 -0.05217 -0.04544 -0.03503 -0.03340 -0.02419 0.03984 0.05802 0.05812 0.08082 0.08354 0.08741 0.09424 0.10222 0.10578 0.10660 0.11082 0.11870 0.12211 0.12404 0.12635 0.12859 0.13075 0.13269 0.13507 0.14223 0.14454 0.14592 0.14914 0.15148 0.15632 0.15795 0.16042 0.16279 0.16816 0.17394 0.17486 0.18566 0.19114 0.19433 0.19919 0.20276 0.20757 0.21239 0.21877 0.21942 0.22814 0.23490 0.23872 0.24888 0.25083 0.25684 0.26022 0.26106 0.26589 0.27137 0.27303 0.27753 0.27935 0.28410 0.28750 0.29252 0.29475 0.29976 0.30728 0.31488 0.32187 0.32502 0.33171 0.33634 0.33957 0.34217 0.34675 0.35342 0.35482 0.35673 0.35871 0.36012 0.36655 0.36945 0.37146 0.37323 0.37558 0.38506 0.38605 0.38951 0.39136 0.39514 0.39832 0.40190 0.40725 0.40808 0.41363 0.41485 0.41785 0.42212 0.42533 0.42839 0.43598 0.43958 0.44257 0.44924 0.45132 0.45900 0.47048 0.47425 0.47774 0.48230 0.49696 0.50087 0.51013 0.51946 0.52610 0.53671 0.54995 0.56090 0.56865 0.58386 0.59074 0.59526 0.60839 0.61364 0.61922 0.62116 0.62555 0.63200 0.63641 0.64474 0.65814 0.67171 0.68014 0.69872 0.69986 0.70501 0.70643 0.71437 0.74142 0.75864 0.77588 0.81454 0.82620 0.83864 0.84289 0.85733 0.86902 0.87775 0.88697 0.89434 0.90482 0.90758 0.91559 0.92782 0.93632 0.93841 0.94953 0.95317 0.96425 0.97021 0.98270 0.99231 1.00308 1.00830 1.01918 1.03552 1.04422 1.05539 1.06384 1.07123 1.08271 1.09588 1.10242 1.10810 1.12044 1.13396 1.13668 1.14619 1.15635 1.16854 1.18178 1.19302 1.19640 1.23426 1.25121 1.26112 1.27645 1.28693 1.29894 1.30650 1.33847 1.34584 1.38007 1.44644 1.47429 1.48521 1.51198 1.73012 1.80036 1.80480 1.85895 22.27029 22.28742 22.30716 22.41440 22.50965 22.51416 22.53598 22.54193 22.54777 22.55586 22.55994 22.60137 22.61400 22.62026 22.63610 22.64170 22.64407 22.65960 22.67449 22.67724 22.69057 22.75807 22.77145 22.77637 41.51756 41.56595 41.57133 41.58787 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 O O O C 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 -0.289194 -0.263040 -0.212472 -0.311013 -0.106030 -0.096712 -0.708344 -0.703674 0.207615 0.400534 -0.493360 0.525479 -0.548811 -0.326403 -0.401216 -0.396175 0.343375 -0.199434 -0.394872 -0.239264 -0.196889 -0.261190 0.346209 -0.356989 -0.385766 -0.207054 -0.193673 -0.250704 0.219594 0.240293 0.240456 0.207236 0.232814 0.216282 0.207687 0.240245 0.246740 0.228890 0.273086 0.251366 0.249411 0.273921 0.235137 0.261499 0.225237 0.226918 0.227365 0.265414 0.258059 0.229417 0.230811 0.231191 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 25 26 27 28 O O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.289194 -0.263040 -0.212472 -0.311013 0.113564 0.143580 -0.027838 -0.039460 0.207615 0.400534 -0.017730 0.525479 -0.275726 -0.075037 -0.151805 -0.122254 0.343375 0.035703 -0.133373 -0.014026 0.030029 -0.033825 0.346209 -0.091575 -0.127707 0.022363 0.037137 -0.019513 0.00000 -7.72397641e-01 -6.72432575e-01 -4.74907797e-01 3.39332455e+02 1.95490934e+01 2.78555874e+02 1.75123727e+01 1.26592752e+01 1.95791467e+02 -10.9769 -3.3276 -0.0003 0.0002 0.0004 4.6787 6.6871 10.4798 17.4541 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 -5.2953 10.2719 17.3826 29.2278 32.3594 45.9811 51.6594 57.9582 65.8032 76.5346 111.1405 122.0426 159.7282 171.0552 192.2860 197.5364 213.1654 219.3042 231.9675 240.0271 248.0450 292.9700 301.9805 321.0168 334.3878 357.5828 393.9303 407.7817 410.9613 411.2845 440.1709 460.1150 481.7823 502.8879 515.4251 541.8975 563.1773 592.0991 606.0955 612.5657 617.8970 633.4461 652.8253 692.2360 692.3830 692.7373 701.3000 725.0425 757.6985 762.5474 794.6933 808.8139 815.1246 823.1591 834.7779 837.7753 840.6430 883.6426 893.4891 900.0766 913.8400 919.5472 925.5694 930.0737 961.6557 962.9081 969.1252 969.8670 982.1524 984.6948 985.2295 986.7687 988.0103 988.4258 993.1370 1007.4662 1019.3231 1023.4570 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