Gaussian 09 GINC-KIMIK2070 CBGUSER 000193405 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,12,15,14,16,13,17,11,18,10,19,9,5,8,20,6,4,7,3,2,1/CRV:15.3,20.1/rA:56OO1NCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s5s7;s4;s9;s10;s6;s11;s13;s14;s15;s16;s17;s18;s2s19;s20;s4;s5;s5;s6;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31848.inp" -scrdir="/scratch/" chk=000193405.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 000193405 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 R56 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 7 43 20 4 6 31 5 9 22 8 23 24 7 12 25 8 26 27 28 10 29 30 11 32 33 13 34 35 36 37 38 14 39 40 15 41 42 16 44 45 17 46 47 18 48 49 19 50 51 20 52 53 21 54 55 56 1.4342 0.976 1.2095 1.494 1.4916 1.024 1.549 1.5432 1.1219 1.5311 1.1056 1.106 1.5594 1.5296 1.1233 1.5358 1.1142 1.1068 1.1085 1.5342 1.1064 1.1073 1.534 1.1068 1.1097 1.5348 1.1068 1.107 1.0974 1.0988 1.095 1.5346 1.1073 1.1071 1.5347 1.1071 1.1071 1.5345 1.1071 1.1071 1.5348 1.1073 1.1075 1.5329 1.107 1.1071 1.5327 1.1099 1.1083 1.5144 1.1098 1.1079 1.5055 1.0978 1.1007 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 7 4 4 6 3 3 3 5 5 9 4 4 4 8 8 23 3 3 3 7 7 12 1 1 1 6 6 8 5 5 5 7 7 27 4 4 4 10 10 29 9 9 9 11 11 32 10 10 10 13 13 34 6 6 6 36 36 37 11 11 11 14 14 39 13 13 13 15 15 41 14 14 14 16 16 44 15 15 15 17 17 46 16 16 16 18 18 48 17 17 17 19 19 50 18 18 18 20 20 52 2 2 19 20 20 20 54 54 55 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 43 6 31 31 5 9 22 9 22 22 8 23 24 23 24 24 7 12 25 12 25 25 6 8 26 8 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 19 50 51 50 51 51 20 52 53 52 53 53 19 21 21 54 55 56 55 56 56 110.8851 112.5679 110.8077 110.5603 112.4556 109.6164 106.7855 110.0562 108.6693 109.1563 111.1861 110.3959 109.8598 110.0883 109.7075 105.4463 113.5355 109.4238 106.6502 110.2697 107.5607 109.2543 111.4208 110.4088 101.419 111.3747 110.4579 111.3725 112.3079 110.1261 109.7834 109.5016 109.0237 105.8895 111.7658 110.4822 109.2017 109.8324 109.6842 105.6904 111.4869 109.9279 109.5491 110.1189 110.2286 105.3497 111.3007 110.0057 109.9132 109.8544 109.7955 105.826 111.2382 111.5713 111.2341 107.9692 107.6538 106.9687 111.4562 109.8035 109.8671 109.9119 109.9041 105.7398 111.4277 109.8816 109.8716 109.8725 109.8648 105.7675 111.3983 109.834 109.8433 109.9119 109.9007 105.8008 111.4483 109.8919 109.891 109.891 109.8652 105.6938 111.1828 109.8102 109.7817 110.0572 110.0204 105.8511 111.6262 110.4878 110.4031 109.458 109.6262 105.0296 111.905 110.0863 110.2504 108.8893 110.1812 105.3125 123.2509 121.6414 115.1075 111.2023 110.9007 112.7013 106.768 107.4684 107.5233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 43 43 43 6 6 6 31 31 31 4 4 4 31 31 31 3 3 3 9 9 9 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 12 12 12 25 25 25 3 3 3 7 7 7 25 25 25 1 1 1 6 6 6 26 26 26 4 4 4 29 29 29 30 30 30 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 16 16 16 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 18 18 52 52 53 53 2 2 2 19 19 19 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 8 26 5 9 22 5 9 22 7 12 25 7 12 25 8 23 24 8 23 24 8 23 24 10 29 30 10 29 30 10 29 30 7 27 28 7 27 28 7 27 28 1 8 26 1 8 26 1 8 26 36 37 38 36 37 38 36 37 38 5 27 28 5 27 28 5 27 28 11 32 33 11 32 33 11 32 33 13 34 35 13 34 35 13 34 35 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 19 50 51 19 50 51 19 50 51 20 52 53 20 52 53 20 52 53 2 21 2 21 2 21 54 55 56 54 55 56 -67.357 56.9552 175.109 -54.3036 -177.0723 64.8041 70.0839 -52.6848 -170.8084 52.4897 176.1497 -65.7885 -72.034 51.626 169.6878 54.3406 -68.1472 175.9774 176.8616 54.3738 -61.5016 -63.6605 173.8518 57.9763 -65.4685 57.1547 172.9901 170.3513 -67.0256 48.8098 51.1703 173.7934 -70.3712 -52.7239 69.5973 -174.1908 69.9414 -167.7375 -51.5255 -174.4494 -52.1282 64.0837 73.3855 -50.3808 -174.6926 -49.8119 -173.5782 62.1099 -168.8629 67.3708 -56.9411 43.9695 -76.6652 163.9742 169.5323 48.8977 -70.4629 -72.4534 166.9119 47.5513 -73.8138 163.5118 48.0867 50.5248 -72.1496 172.4253 174.3194 51.6451 -63.78 179.9391 -57.6546 57.6562 56.9459 179.3523 -65.337 -58.7984 63.6079 178.9187 -179.8484 58.153 -57.9877 57.8551 -64.1435 179.7158 -57.9576 -179.9563 63.903 179.9976 57.9608 -57.9316 -57.9162 -179.9529 64.1546 58.0686 -63.9681 -179.8606 -179.8896 58.0889 -57.8848 -57.9155 -179.937 64.0893 58.061 -63.9605 -179.9342 -179.9294 58.0518 -57.9183 -57.9026 -179.9215 64.1085 58.0619 -63.957 -179.927 -179.9159 -57.8501 58.0515 -57.9422 64.1237 -179.9747 58.1062 -179.828 -63.9264 -179.882 58.076 -57.9057 58.0517 -63.9904 -179.9721 -57.8345 -179.8766 64.1417 -179.6704 58.2789 -57.4643 -57.7718 -179.8225 64.4343 58.4921 -63.5586 -179.3018 -176.8983 -55.662 60.0991 -54.2566 66.9797 -177.2592 60.4502 -178.3136 -62.5525 10.5198 -169.6664 -111.4056 68.4082 133.5616 -46.6245 -107.3097 11.3351 131.9402 72.8732 -168.482 -47.8769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 19306 NPrTT= 94941 LenC2= 13025 LenP2D= 39855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.11D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00162 0.00214 0.00280 0.00306 0.00307 0.00308 0.00312 0.00323 0.00331 0.00334 0.00397 0.00506 0.00536 0.00575 0.00645 0.01201 0.01793 0.02216 0.02551 0.02854 0.03399 0.03406 0.03410 0.03412 0.03418 0.03450 0.03460 0.03476 0.03644 0.03695 0.03869 0.03938 0.04365 0.04623 0.04672 0.04756 0.04768 0.04769 0.04773 0.04776 0.04784 0.04787 0.04832 0.04855 0.04945 0.05151 0.05236 0.05570 0.05617 0.05710 0.06266 0.06595 0.06795 0.07033 0.07250 0.07954 0.08106 0.08247 0.08353 0.08383 0.08403 0.08428 0.08431 0.08432 0.08442 0.08457 0.08525 0.09563 0.09790 0.10087 0.12213 0.12242 0.12260 0.12272 0.12279 0.12287 0.12299 0.12315 0.12373 0.12826 0.13250 0.14891 0.15457 0.15869 0.15979 0.16008 0.16033 0.16314 0.16432 0.16960 0.17884 0.18730 0.20111 0.21703 0.21795 0.21880 0.21906 0.21908 0.21913 0.21916 0.21944 0.23786 0.23950 0.24736 0.24999 0.26255 0.27507 0.28307 0.28493 0.28723 0.28984 0.28989 0.29005 0.29008 0.29042 0.29102 0.29142 0.29239 0.29590 0.30595 0.31254 0.31346 0.31499 0.31682 0.32149 0.32408 0.32515 0.32626 0.32693 0.32749 0.32769 0.32812 0.32823 0.32875 0.32886 0.32893 0.32905 0.32907 0.32911 0.32913 0.32914 0.32915 0.32920 0.32925 0.32942 0.32953 0.32984 0.33066 0.33080 0.33154 0.33453 0.33666 0.33870 0.33949 0.34033 0.34205 0.34375 0.39679 0.43651 0.52056 0.88431 RFO step: Lambda=-8.61028106D-09. 1 2 3 0.00196545 0.00000244 0.00000000 0.00000145 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 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-0.00029 -0.00029 -0.00077 -0.00071 -0.00074 -0.00074 -0.00069 -0.00071 -0.00076 -0.00070 -0.00073 -0.00040 -0.00044 -0.00042 -0.00045 -0.00048 -0.00047 -0.00041 -0.00045 -0.00043 -0.00085 -0.00081 -0.00084 -0.00080 -0.00076 -0.00079 -0.00083 -0.00080 -0.00082 -0.00027 -0.00030 -0.00027 -0.00030 -0.00033 -0.00031 -0.00028 -0.00031 -0.00029 -0.00035 -0.00035 -0.00034 -0.00031 -0.00031 -0.00030 -0.00033 -0.00033 -0.00031 0.00005 0.00004 0.00006 0.00003 0.00003 0.00005 0.00003 0.00003 0.00005 -0.00009 -0.00010 -0.00007 -0.00009 -0.00010 -0.00007 -0.00009 -0.00009 -0.00006 -0.00027 -0.00002 -0.00005 -0.00029 -0.00004 -0.00008 -0.00031 -0.00007 -0.00010 -0.00162 -0.00153 -0.00184 -0.00175 -0.00179 -0.00170 0.00156 0.00137 0.00139 0.00146 0.00128 0.00130 2.79863 1.87511 2.38083 2.81370 2.80983 1.95058 2.93977 2.91879 2.10233 2.93157 2.10235 2.09319 2.95059 2.90366 2.10026 2.92267 2.08723 2.09635 2.08916 2.91904 2.10311 2.09558 2.91921 2.09782 2.09215 2.92046 2.09889 2.09893 2.08566 2.08932 2.08802 2.92024 2.09807 2.09788 2.92039 2.09798 2.09821 2.92008 2.09847 2.09809 2.92039 2.09775 2.09744 2.91875 2.09889 2.09883 2.91005 2.09081 2.09326 2.89402 2.10242 2.09825 2.88552 2.09384 2.08131 2.08811 1.88402 2.00033 1.95596 1.95564 1.96199 1.91819 1.85497 1.95721 1.87359 1.89322 1.94287 1.90436 1.92144 1.92812 1.91369 1.85119 1.95643 1.92365 1.85935 1.96077 1.85835 1.90050 1.94596 1.93787 1.80179 1.92501 1.91799 1.93211 1.95188 1.90482 1.93073 1.89591 1.90655 1.87190 1.98729 1.89744 1.89678 1.90934 1.91608 1.85195 1.97561 1.90386 1.89712 1.90914 1.92030 1.85376 1.97392 1.91421 1.90656 1.90912 1.90301 1.85308 1.92260 1.93132 1.93410 1.90411 1.89759 1.87301 1.98055 1.90305 1.90817 1.90611 1.90844 1.85320 1.97745 1.90862 1.90610 1.90897 1.90493 1.85367 1.97905 1.90415 1.90806 1.90660 1.90807 1.85372 1.97788 1.90673 1.90860 1.90560 1.90743 1.85347 1.97230 1.90352 1.90603 1.91352 1.91071 1.85400 1.96585 1.92226 1.91673 1.90375 1.90542 1.84588 1.99860 1.92262 1.93988 1.86879 1.89376 1.83142 2.13172 2.11909 2.03235 1.90544 1.92638 1.94829 1.89002 1.86928 1.92259 -1.16475 0.98938 3.06027 -0.91609 -3.10919 1.12877 1.33790 -0.85521 -2.90043 0.94260 3.14042 -1.08357 -1.31155 0.88628 2.94547 0.88845 -1.24401 3.01435 3.06017 0.92771 -1.09711 -1.14528 3.00544 0.98062 -1.10858 1.02471 3.03310 2.97878 -1.17112 0.83728 0.91263 3.04592 -1.22887 -0.91843 1.17975 -3.04786 1.20023 -2.98477 -0.92920 -3.04883 -0.95064 1.10493 1.22421 -0.93722 -3.07209 -0.95322 -3.11465 1.03366 -3.03220 1.08955 -1.04532 0.93183 -1.17515 3.03245 3.12720 1.02022 -1.05536 -1.10186 3.07435 0.99877 -1.22866 2.95114 0.91459 0.93744 -1.16594 3.08069 3.06398 0.96060 -1.07595 3.04836 -1.10502 0.90914 0.92164 3.05144 -1.21759 -1.10393 1.02587 3.04003 -3.11411 1.03294 -0.99134 1.04223 -1.09391 -3.11819 -0.98782 -3.12396 1.13495 3.13302 1.00435 -1.01474 -1.01119 -3.13986 1.12424 1.00827 -1.12041 -3.13950 -3.09563 1.05325 -0.96836 -0.96867 -3.10297 1.15861 1.05228 -1.08202 -3.10362 -3.13804 1.01606 -1.00421 -1.00393 -3.13302 1.12990 1.01722 -1.11187 -3.13214 -3.10634 -0.97746 1.04425 -0.97862 1.15026 -3.11122 1.04302 -3.11128 -1.08957 -3.13414 1.01613 -1.00300 1.01953 -1.11338 -3.13252 -1.00089 -3.13381 1.13024 -3.11825 1.03545 -0.99060 -0.99094 -3.12043 1.13671 1.03643 -1.09306 -3.11911 -3.09248 -0.98520 1.03710 -0.95257 1.15471 -3.10618 1.05667 -3.11923 -1.09694 0.19015 -2.94357 -1.94663 1.20283 2.36832 -0.76540 -1.74979 0.32573 2.47014 1.38399 -2.82367 -0.67927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.009708 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.522426e-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 R55 R56 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 7 43 20 4 6 31 5 9 22 8 23 24 7 12 25 8 26 27 28 10 29 30 11 32 33 13 34 35 36 37 38 14 39 40 15 41 42 16 44 45 17 46 47 18 48 49 19 50 51 20 52 53 21 54 55 56 1.481 0.9923 1.2599 1.4889 1.4869 1.0322 1.5557 1.5445 1.1125 1.5513 1.1125 1.1077 1.5614 1.5366 1.1114 1.5466 1.1045 1.1093 1.1055 1.5447 1.1129 1.1089 1.5448 1.1101 1.1071 1.5454 1.1107 1.1107 1.1037 1.1056 1.1049 1.5453 1.1103 1.1101 1.5454 1.1102 1.1103 1.5452 1.1105 1.1103 1.5454 1.1101 1.1099 1.5445 1.1107 1.1106 1.5399 1.1064 1.1077 1.5315 1.1126 1.1103 1.5269 1.108 1.1014 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 7 4 4 6 3 3 3 5 5 9 4 4 4 8 8 23 3 3 3 7 7 12 1 1 1 6 6 8 5 5 5 7 7 27 4 4 4 10 10 29 9 9 9 11 11 32 10 10 10 13 13 34 6 6 6 36 36 37 11 11 11 14 14 39 13 13 13 15 15 41 14 14 14 16 16 44 15 15 15 17 17 46 16 16 16 18 18 48 17 17 17 19 19 50 18 18 18 20 20 52 2 2 19 20 20 20 54 54 55 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 43 6 31 31 5 9 22 9 22 22 8 23 24 23 24 24 7 12 25 12 25 25 6 8 26 8 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 19 50 51 50 51 51 20 52 53 52 53 53 19 21 21 54 55 56 55 56 56 107.948 114.6108 112.069 112.0526 112.4127 109.9053 106.2841 112.1343 107.3511 108.4753 111.3205 109.11 110.0884 110.474 109.647 106.0656 112.0962 110.2192 106.5309 112.3434 106.4759 108.8898 111.4965 111.0314 103.234 110.2952 109.8942 110.701 111.8325 109.14 110.623 108.6271 109.2368 107.2528 113.8697 108.7134 108.6756 109.3957 109.783 106.1079 113.1898 109.0855 108.699 109.3878 110.0252 106.2108 113.1016 109.6758 109.2368 109.3847 109.0316 106.1729 110.1559 110.6557 110.8165 109.0991 108.722 107.317 113.4737 109.0359 109.3312 109.2126 109.3481 106.1807 113.3029 109.3558 109.2101 109.3761 109.1433 106.2068 113.3888 109.0993 109.3256 109.2405 109.3251 106.2107 113.3255 109.246 109.3549 109.1832 109.2875 106.1959 113.0041 109.0638 109.2085 109.6361 109.4745 106.2269 112.635 110.139 109.8183 109.0761 109.1727 105.7625 114.5104 110.1529 111.1501 107.0665 108.5122 104.9351 122.1372 121.4171 116.4441 109.1729 110.3761 111.6224 108.2982 107.0976 110.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 43 43 43 6 6 6 31 31 31 4 4 4 31 31 31 3 3 3 9 9 9 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 12 12 12 25 25 25 3 3 3 7 7 7 25 25 25 1 1 1 6 6 6 26 26 26 4 4 4 29 29 29 30 30 30 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 16 16 16 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 18 18 52 52 53 53 2 2 2 19 19 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 6 8 26 5 9 22 5 9 22 7 12 25 7 12 25 8 23 24 8 23 24 8 23 24 10 29 30 10 29 30 10 29 30 7 27 28 7 27 28 7 27 28 1 8 26 1 8 26 1 8 26 36 37 38 36 37 38 36 37 38 5 27 28 5 27 28 5 27 28 11 32 33 11 32 33 11 32 33 13 34 35 13 34 35 13 34 35 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 19 50 51 19 50 51 19 50 51 20 52 53 20 52 53 20 52 53 2 21 2 21 2 21 54 55 56 54 55 -66.7278 56.6957 175.3468 -52.4863 -178.1343 64.6789 76.6624 -48.9856 -166.1724 54.0059 179.9334 -62.0843 -75.1509 50.7766 168.7588 50.9052 -71.2766 172.7112 175.3315 53.1497 -62.8625 -65.6228 172.1955 56.1832 -63.4861 58.7437 173.8128 170.7074 -67.0628 48.0063 52.325 174.5548 -70.3761 -52.6233 67.5929 -174.629 68.7663 -171.0175 -53.2393 -174.6852 -54.469 63.3091 70.1425 -53.6985 -176.0178 -54.6183 -178.4592 59.2215 -173.7341 62.425 -59.8943 53.3692 -67.3525 173.7234 179.157 58.4353 -60.4888 -63.1504 176.1279 57.2039 -70.3983 169.086 52.3993 53.7112 -66.8045 176.5088 175.5545 55.0388 -61.6479 174.6722 -63.2976 52.1052 52.819 174.8491 -69.748 -63.2354 58.7947 174.1976 -178.3811 59.2241 -56.7574 59.7579 -62.6369 -178.6184 -56.5543 -178.9491 65.0694 179.5318 57.57 -58.116 -57.9112 -179.8729 64.441 57.7927 -64.169 -179.8551 -177.318 60.3933 -55.4346 -55.4546 -177.7433 66.4288 60.3391 -61.9495 -177.7774 -179.7811 58.2328 -57.5211 -57.5038 -179.4898 64.7562 58.2981 -63.688 -179.4419 -177.9602 -55.9841 59.8503 -56.0529 65.9232 -178.2424 59.7795 -178.2444 -62.41 -179.5758 58.2174 -57.4716 58.4131 -63.7938 -179.4827 -57.3488 -179.5557 64.7554 -178.6572 59.3325 -56.7533 -56.7715 -178.7817 65.1325 59.3879 -62.6224 -178.7082 -177.171 -56.4463 59.4244 -54.562 66.1627 -177.9666 60.5605 -178.7149 -62.8442 10.9878 -168.5665 -111.4284 69.0173 135.7974 -43.7569 -100.345 18.5845 141.4485 79.2128 -161.8577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,12,15,14,16,13,17,11,18,10,19,9,5,8,20,6,4,7,3,2,1/CRV:15.3,20.1/rA:56OO1NCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s5s7;s4;s9;s10;s6;s11;s13;s14;s15;s16;s17;s18;s2s19;s20;s4;s5;s5;s6;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2385403 0.0439986 0.0431603 -9.92320 -9.92101 -9.89933 -9.89265 -9.89197 -9.89048 -9.88684 -9.88472 -9.88391 -9.88033 -9.87953 -9.87869 -9.87868 -9.87825 -9.87615 -9.86978 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.3871 -1.0594 -1.7112 2.0495 -156.3744 -134.3878 -129.8552 31.7676 5.6459 -1.9418 -16.1686 5.8180 10.3507 31.7676 5.6459 -1.9418 -176.8620 3.6725 11.8055 6.0051 -174.0761 -199.8877 2.9944 1.5267 0.0428 30.0576 -32650.1260 -1068.1020 -382.0663 2453.3836 198.3579 85.1664 -14.1932 3.3698 -2.5365 -5284.9024 -5067.4802 -254.7427 -76.0615 -16.2764 49.8965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,12,15,14,16,13,17,11,18,10,19,9,5,8,20,6,4,7,3,2,1/CRV:15.3,20.1/rA:56OO1NCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s5s7;s4;s9;s10;s6;s11;s13;s14;s15;s16;s17;s18;s2s19;s20;s4;s5;s5;s6;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1144825 0.0432852 0.0424120 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= 254 255 255 255 255 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 19306 NPrTT= 94941 LenC2= 12909 LenP2D= 39519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.10D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 254 254 254 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -910.274326076814 -910.491854407705 -0.217528330890 -910.774623479786 -0.282769072082 -910.087715302640 0.686908177147 -910.789960302730 -0.702245000090 -910.864215328711 -0.074255025981 -910.864336574742 -0.000121246031 -910.864371240694 -0.000034665953 -910.864654819314 -0.000283578620 -910.864656427535 -0.000001608220 -910.864656247716 0.000000179819 -910.864657040160 -0.000000792445 -910.864657121078 -0.000000080917 -910.864657122056 -0.000000000978 -910.864657122101 -0.000000000045 -910.864657122114 -0.000000000013 -910.864657122 16 9.067218155979e+02 -5.251180351784e+03 1.867748681991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257222 IEndB= 257222 NGot= 402653184 MDV= 402491283 LenX= 402491283 LenY= 402412442 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. -1.52307661e-01 -4.16794285e-01 -6.73246387e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014869573 -0.005672125 0.022592930 -0.003130868 0.066721751 0.036328589 0.006301251 0.005158824 -0.010625414 -0.003064565 0.005064257 0.006156829 -0.001696748 0.001565705 -0.005577984 -0.001488755 -0.005528253 -0.008322157 0.003825307 -0.002354727 -0.017094829 0.010832776 0.005734174 -0.006415494 0.001717710 -0.003976868 -0.009675598 -0.000483071 -0.000592769 0.005431329 0.001102623 -0.004703299 -0.004727242 -0.001737688 -0.005158586 -0.000040301 -0.000308504 0.004907001 0.004470823 0.000469448 -0.005157737 -0.004400091 -0.000530100 0.005188845 0.004417104 0.000192990 -0.004726183 -0.004053526 -0.001651224 0.004186820 0.004054281 -0.000801577 0.001163027 -0.002109872 0.009309222 0.001396730 0.001764533 -0.000334343 -0.059703834 -0.033438573 -0.018087322 -0.001271027 -0.000318666 0.000690962 0.000572475 0.006751138 -0.002431006 -0.001026914 0.004374011 -0.000218786 0.000949458 -0.000874129 0.000180238 0.001624900 0.007589086 -0.007179434 0.001959622 -0.003605089 -0.001953809 -0.001043449 -0.001616325 0.000651087 -0.001985916 -0.000283398 0.001784070 -0.001717748 0.002891470 0.000456545 0.000870115 -0.001367344 -0.002149575 -0.000651638 0.008335687 -0.000151061 0.002107515 -0.001684859 0.000530302 0.001960082 0.000687506 -0.000487903 0.001874161 -0.001448114 0.000079504 -0.001268989 0.001846400 -0.004630707 -0.001032487 -0.002370994 0.001268232 0.002324592 0.003726758 0.005456076 -0.002509707 -0.003068389 0.000153311 -0.001082556 0.001535569 -0.000133331 0.001358977 -0.001575778 -0.000166364 0.001319778 -0.001577353 0.000135294 -0.001320862 0.001560215 -0.010071485 0.006051829 0.006171429 0.000152272 -0.001368156 0.001563835 -0.000141398 0.001292940 -0.001630889 0.000094194 -0.001373886 0.001325690 -0.000209144 0.000932312 -0.001560594 0.000596670 -0.001748003 0.001425677 0.000016990 0.001199571 -0.001892343 0.000423548 -0.002265481 -0.000594169 0.000323324 -0.001156271 -0.000478829 -0.001385338 0.000278189 -0.000716360 -0.002157943 -0.001021070 0.000025519 0.002539635 -0.005532475 0.002900104 -0.000397530 0.002585650 0.001227207 0.003026430 -0.003398284 -0.006009017 0.066721751 0.009046341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.876063888766 -910.876093639139 -0.000029750373 -910.876487496637 -0.000393857497 -910.876488040129 -0.000000543492 -910.876489153859 -0.000001113730 -910.876489411622 -0.000000257763 -910.876489424504 -0.000000012882 -910.876489425713 -0.000000001210 -910.876489426088 -0.000000000375 -910.876489426110 -0.000000000022 -910.876489426 10 9.060036946799e+02 -5.220546183218e+03 1.852837054099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257222 IEndB= 257222 NGot= 402653184 MDV= 402491283 LenX= 402491283 LenY= 402412442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753128 -18.752443 -13.977191 -9.989638 -9.940279 -9.925108 -9.923156 -9.906077 -9.900421 -9.895719 -9.894817 -9.891013 -9.889040 -9.888569 -9.884769 -9.884132 -9.883484 -9.883261 -9.882797 -9.880617 -9.875770 -0.948333 -0.920406 -0.826742 -0.732670 -0.724627 -0.712550 -0.703613 -0.693917 -0.677232 -0.657589 -0.632312 -0.614396 -0.590518 -0.561720 -0.543135 -0.526733 -0.517335 -0.512668 -0.507796 -0.504947 -0.468120 -0.442911 -0.431854 -0.425130 -0.421844 -0.417232 -0.410553 -0.403984 -0.394306 -0.388201 -0.387621 -0.382248 -0.372694 -0.364641 -0.362585 -0.360520 -0.353718 -0.344942 -0.342227 -0.334750 -0.330916 -0.324146 -0.315432 -0.313173 -0.309528 -0.304366 -0.300424 -0.296839 -0.292119 -0.289569 -0.286887 -0.282374 -0.280570 -0.276671 -0.274620 -0.270965 -0.268979 -0.263088 -0.250923 -0.218518 -0.197286 -0.164482 -0.060537 0.028227 0.077869 0.083392 0.083920 0.088154 0.090561 0.094642 0.096445 0.098968 0.110201 0.113136 0.116949 0.121674 0.125149 0.130301 0.135198 0.136323 0.139816 0.144036 0.146032 0.150171 0.153506 0.154104 0.155655 0.159467 0.162326 0.166382 0.168721 0.170045 0.177404 0.180350 0.185604 0.187522 0.188832 0.192126 0.192934 0.197008 0.198324 0.200752 0.204335 0.207381 0.209201 0.217677 0.221075 0.224841 0.232619 0.233649 0.238673 0.239173 0.243793 0.249521 0.249781 0.255203 0.258419 0.261586 0.271628 0.273715 0.286592 0.287189 0.289564 0.298330 0.303965 0.307440 0.308960 0.310701 0.317236 0.327044 0.335703 0.343339 0.344406 0.351990 0.361111 0.368738 0.371808 0.377668 0.380952 0.382949 0.389775 0.393936 0.404376 0.415257 0.417298 0.422895 0.429323 0.437027 0.444243 0.455072 0.457064 0.458093 0.464053 0.477708 0.483775 0.496955 0.504741 0.512131 0.513782 0.517496 0.521297 0.532904 0.534682 0.540100 0.553683 0.555420 0.562270 0.578110 0.592634 0.634727 0.652575 0.660034 0.675326 0.703727 0.747972 0.764935 0.778248 0.807124 0.823410 0.835063 0.841614 0.855521 0.861810 0.881777 0.891542 0.901137 0.906758 0.921948 0.933206 0.940337 0.950125 0.957148 0.971915 0.980688 0.986222 0.988706 1.002331 1.006230 1.017399 1.018867 1.027255 1.035066 1.043128 1.057451 1.070115 1.077837 1.082730 1.096031 1.099780 1.113905 1.122159 1.125649 1.139147 1.139847 1.152745 1.154422 1.164683 1.175239 1.176983 1.188572 1.195062 1.201114 1.212562 1.221711 1.242308 1.250194 1.281621 1.292839 1.344352 1.359212 1.402112 1.428141 1.453938 1.517992 1.540622 1.578598 1.625535 1.767616 22.423186 22.463856 22.514200 22.547597 22.573245 22.594008 22.598222 22.613479 22.622774 22.646642 22.652641 22.665173 22.669950 22.681795 22.685916 22.694437 22.696511 22.702187 31.548074 41.520508 41.524049 29.117295 29.118448 22.048074 15.957645 15.960070 15.959455 15.959219 15.955981 15.954833 15.957345 15.956984 15.957154 15.958043 15.958031 15.958128 15.958075 15.958226 15.958141 15.957876 15.957737 15.956275 2.640756 2.481099 1.725202 1.342838 1.375051 1.405000 1.488143 1.464131 1.430611 1.419449 1.442404 1.460986 1.482809 1.471542 1.431511 1.486863 1.206437 1.287118 1.281646 1.286142 1.648394 1.279380 0.848883 0.974677 1.209055 0.941889 1.243742 0.953565 1.133882 1.178766 1.364620 1.067694 1.212420 1.065529 1.167796 1.298118 1.233147 1.207543 1.336110 1.278446 1.345267 1.229958 1.347477 1.267009 1.340213 1.262691 1.594975 1.223381 1.340864 1.296739 1.196622 1.406597 1.354261 1.086307 1.176209 1.040846 1.014816 1.818528 1.598228 2.214271 2.305977 1.764184 2.016768 1.384715 1.049211 0.986163 1.098280 1.009538 1.269508 1.208210 1.188412 1.112231 1.146206 1.082460 1.163730 1.179141 1.392503 1.266246 1.093471 1.088716 1.300025 1.235835 1.198053 1.173732 0.944488 1.323394 1.103071 1.088779 1.441559 1.238033 1.216416 1.231187 1.220535 1.242806 1.231496 1.206245 1.187107 1.281376 1.160913 1.159528 1.066908 1.246513 1.394025 1.308712 1.295984 1.386472 1.345059 1.273322 1.449530 1.673145 1.678692 1.507714 1.466896 1.306107 1.662570 1.497701 1.514131 1.384886 1.796823 1.461246 1.567686 1.630959 1.591654 1.145583 1.521490 1.412386 1.288113 1.131024 1.262341 1.836961 1.550941 1.484231 1.705875 1.930567 2.025681 2.083962 1.649672 1.726386 1.839936 1.780828 1.683976 1.864578 1.777164 2.257782 2.174380 1.884131 2.223945 1.988994 1.816698 2.095646 2.012637 2.198992 2.241770 1.810685 2.164236 2.386293 2.385687 3.187577 2.726742 1.900565 1.792675 2.057095 2.092351 1.894330 1.581817 1.722687 1.695252 1.936701 1.900236 2.101052 2.330654 2.103168 2.166386 2.120997 2.320654 2.303771 2.549241 2.650127 2.781690 2.934380 2.585590 2.941766 2.562809 2.830216 2.804109 2.978041 2.866529 2.931815 2.836847 3.032686 2.970840 3.124830 2.584161 3.038976 2.943775 2.813466 3.026095 2.840434 3.037014 2.953237 2.886417 2.868534 2.732075 2.694361 2.655704 2.733540 2.641565 2.836636 2.639765 2.636618 2.631484 2.660755 2.644554 2.728256 2.635464 2.679803 2.692540 2.580956 2.569485 2.661533 2.634139 2.661002 2.628372 2.658882 2.709518 2.603768 2.714858 2.729794 2.842450 2.798600 2.779718 3.054249 2.866703 2.874547 3.916899 2.912506 5.102523 4.764653 57.415748 57.418651 57.417467 57.417349 57.416597 57.414800 57.410893 57.385794 57.407930 57.403280 57.388008 57.374164 57.393687 57.385098 57.377491 57.374639 57.371804 57.377304 80.072624 105.848769 105.846577 9.060036946799D+02 PT6335.500S 2017-10-22T14:28:54.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13229 0.85951 0.94304 0.89739 1.16864 1.30337 0.99317 0.39492 0.49498 0.23557 1.13246 0.85922 0.97566 0.84176 1.35286 1.06845 0.98218 0.42982 0.22649 0.30660 1.15944 0.83081 0.84048 0.79302 1.04935 1.00388 0.97134 0.31229 0.22445 0.10234 1.17438 0.81409 0.72854 0.55983 0.88282 0.79121 0.90336 0.02404 -0.00494 0.19879 1.17428 0.81417 0.72209 0.61323 0.87113 0.89689 0.89957 0.06716 0.19370 0.20335 1.17438 0.81412 0.73083 0.54997 0.80230 0.87097 0.91015 0.05123 0.00944 0.22696 1.17444 0.81409 0.74226 0.53962 0.92912 0.90852 0.70970 0.18053 0.05667 0.02213 1.17426 0.81417 0.72164 0.63495 0.88931 0.87368 0.91204 0.14006 0.10164 0.20723 1.17429 0.81412 0.72319 0.63571 0.86807 0.89928 0.89585 0.06376 0.20509 0.19729 1.17427 0.81419 0.72257 0.61348 0.86020 0.90749 0.89745 0.03601 0.17143 0.17353 1.17429 0.81420 0.72352 0.61253 0.86997 0.89342 0.89867 0.05161 0.16945 0.18622 1.17420 0.81428 0.72369 0.69278 0.93171 0.87469 0.92314 0.23287 0.15504 0.22342 1.17429 0.81419 0.72373 0.61257 0.86724 0.89424 0.89971 0.05237 0.17250 0.18708 1.17429 0.81419 0.72380 0.61205 0.86797 0.89365 0.89974 0.05282 0.17161 0.18635 1.17429 0.81419 0.72377 0.61190 0.86798 0.89371 0.89969 0.05243 0.17174 0.18581 1.17429 0.81420 0.72388 0.61294 0.86660 0.89423 0.90077 0.05082 0.16960 0.18643 1.17429 0.81420 0.72317 0.61432 0.86897 0.89420 0.89938 0.05061 0.16547 0.17505 1.17427 0.81423 0.72289 0.61537 0.85548 0.90418 0.90685 0.04280 0.15906 0.18580 1.17425 0.81414 0.72660 0.63058 0.87652 0.90702 0.90674 0.07540 0.18543 0.21337 1.17461 0.81389 0.79521 0.31331 0.94095 0.82849 0.70391 0.05179 0.04432 0.11635 1.17418 0.81423 0.72882 0.70445 0.90310 0.92522 0.92477 0.18737 0.22033 0.21724 0.51286 0.27716 0.51655 0.29339 0.51437 0.26903 0.51190 0.28395 0.51590 0.27062 0.51284 0.28573 0.51198 0.25318 0.51566 0.28490 0.51469 0.28187 0.51072 0.26664 0.51562 0.29238 0.51099 0.25991 0.51597 0.28930 0.51581 0.28775 0.51144 0.25307 0.50966 0.25842 0.51442 0.26927 0.51523 0.28387 0.51556 0.28569 0.51548 0.28564 0.51553 0.28568 0.49727 0.18381 0.51553 0.28642 0.51556 0.28647 0.51508 0.28514 0.51492 0.28416 0.51568 0.29128 0.51538 0.29243 0.51060 0.26437 0.51279 0.27452 0.50708 0.25673 0.50915 0.26132 0.50667 0.25273 0.50685 0.23983 0.51009 0.25380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.422881 -0.175500 -0.287412 -0.072115 -0.455560 -0.140344 -0.077091 -0.468968 -0.476650 -0.370635 -0.393875 -0.745809 -0.397933 -0.396476 -0.395517 -0.393759 -0.379663 -0.380927 -0.510036 0.217166 -0.799722 0.209981 0.190054 0.216599 0.204142 0.213479 0.201429 0.234842 0.199434 0.203448 0.222636 0.192000 0.229099 0.194729 0.196436 0.235492 0.231925 0.216313 0.200902 0.198752 0.198873 0.198789 0.318919 0.198050 0.197969 0.199782 0.200918 0.193045 0.192193 0.225029 0.212697 0.236193 0.229526 0.240596 0.253321 0.236112 0.00000 -9.92511 -9.92316 -9.90608 -9.90042 -9.89572 -9.89482 -9.89101 -9.88904 -9.88857 -9.88477 -9.88413 -9.88348 -9.88326 -9.88280 -9.88062 -9.87577 -0.94833 -0.92041 -0.82674 -0.73267 -0.72463 -0.71255 -0.70361 -0.69392 -0.67723 -0.65759 -0.63231 -0.61440 -0.59052 -0.56172 -0.54313 -0.52673 -0.51734 -0.51267 -0.50780 -0.50495 -0.46812 -0.44291 -0.43185 -0.42513 -0.42184 -0.41723 -0.41055 -0.40398 -0.39431 -0.38820 -0.38762 -0.38225 -0.37269 -0.36464 -0.36258 -0.36052 -0.35372 -0.34494 -0.34223 -0.33475 -0.33092 -0.32415 -0.31543 -0.31317 -0.30953 -0.30437 -0.30042 -0.29684 -0.29212 -0.28957 -0.28689 -0.28237 -0.28057 -0.27667 -0.27462 -0.27096 -0.26898 -0.26309 -0.25092 -0.21852 -0.19729 -0.16448 -0.06054 0.02823 0.07787 0.08339 0.08392 0.08815 0.09056 0.09464 0.09645 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1.00233 1.00623 1.01740 1.01887 1.02726 1.03507 1.04313 1.05745 1.07012 1.07784 1.08273 1.09603 1.09978 1.11390 1.12216 1.12565 1.13915 1.13985 1.15274 1.15442 1.16468 1.17524 1.17698 1.18857 1.19506 1.20111 1.21256 1.22171 1.24231 1.25019 1.28162 1.29284 1.34435 1.35921 1.40211 1.42814 1.45394 1.51799 1.54062 1.57860 1.62554 1.76762 22.42319 22.46386 22.51420 22.54760 22.57324 22.59401 22.59822 22.61348 22.62277 22.64664 22.65264 22.66517 22.66995 22.68180 22.68592 22.69444 22.69651 22.70219 31.54807 41.52051 41.52405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75313 -18.75244 -13.97719 -9.98964 -9.94028 -9.92511 -9.92316 -9.90608 -9.90042 -9.89572 -9.89482 -9.89101 -9.88904 -9.88857 -9.88477 -9.88413 -9.88348 -9.88326 -9.88280 -9.88062 -9.87577 -0.94833 -0.92041 -0.82674 -0.73267 -0.72463 -0.71255 -0.70361 -0.69392 -0.67723 -0.65759 -0.63231 -0.61440 -0.59052 -0.56172 -0.54313 -0.52673 -0.51734 -0.51267 -0.50780 -0.50495 -0.46812 -0.44291 -0.43185 -0.42513 -0.42184 -0.41723 -0.41055 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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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438785 -0.212322 -0.303516 -0.070644 -0.439876 -0.121284 -0.074901 -0.457792 -0.465150 -0.367799 -0.385404 -0.723265 -0.388327 -0.386958 -0.384600 -0.386307 -0.371332 -0.371474 -0.498993 0.217683 -0.771730 0.207718 0.183581 0.213020 0.202146 0.213656 0.195189 0.236528 0.187377 0.204520 0.228793 0.188529 0.227246 0.192254 0.190017 0.230633 0.222560 0.209575 0.194471 0.195397 0.195377 0.192509 0.314976 0.191612 0.194030 0.194441 0.197505 0.188591 0.188664 0.224421 0.209464 0.234487 0.227855 0.239334 0.255319 0.230981 0.00000 -9.11698878e-02 -5.07080391e-01 -8.14086849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2317 -1.2889 -2.0692 2.4488 -157.4512 -133.7101 -132.1286 34.2319 2.3073 -1.7958 -16.3546 7.3865 8.9681 34.2319 2.3073 -1.7958 -112.8555 4.7502 5.0988 1.4902 -194.7572 -230.9829 -7.4655 3.4106 -2.4714 35.5313 -33133.9647 -1156.8195 -420.7027 2706.5025 33.6598 26.1313 1.3436 -19.1593 12.4659 -5330.0578 -5299.7835 -274.9174 -57.6613 -22.2595 50.8728 0 -910.8764894 7.999E-9 6.375E-6 -12.1592246,5.4916734,6.6675512,25.4505672,1.7154532,-1.3351016 C01[X(C18H35N1O2)] -0.0911699 -0.5070804 -0.8140868 @ -0.000000784 -0.000005928 -0.000001225 0.000001243 0.000007312 0.000006864 0.000000488 -0.000006670 -0.000002247 0.000000553 -0.000007187 0.000004042 -0.000000186 0.000003915 -0.000012439 0.000002891 -0.000010568 0.000011225 -0.000000834 -0.000007742 0.000017879 0.000001024 -0.000002793 -0.000006674 -0.000001157 0.000003626 -0.000001357 -0.000007410 -0.000008702 0.000000145 0.000003750 0.000002268 -0.000003574 -0.000002735 0.000002406 0.000009079 0.000002625 -0.000001728 -0.000002045 0.000000171 0.000001146 -0.000003156 -0.000001356 0.000000830 -0.000001157 0.000004681 0.000003954 -0.000004821 -0.000008059 -0.000000226 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-0.000001146 0.000002634 0.000001151 -0.000003654 -0.000003357 -0.000000128 0.000005326 -0.000002782 -0.000000326 0.000001779 -0.000008065 -0.000000437 0.000002547 0.000002893 0.000002748 -0.000003438 -0.000004386 0.000002910 0.000002757 -0.000008705 -0.000003408 0.000008702 -0.000004946 -0.000000980 -0.000013687 0.000006096 -0.000004835 -0.000000523 0.000017242 -0.000002212 0.000012048 0.000005553 -0.000001093 0.000006671 -0.000004074 0.000002099 0.000004260 -0.000000111 262.19809999999984 AuxInfo=1/0/N:21,12,15,14,16,13,17,11,18,10,19,9,5,8,20,6,4,7,3,2,1/CRV:15.3,20.1/rA:56OO1NCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s5s7;s4;s9;s10;s6;s11;s13;s14;s15;s16;s17;s18;s2s19;s20;s4;s5;s5;s6;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000193405 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H35NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,12,15,14,16,13,17,11,18,10,19,9,5,8,20,6,4,7,3,2,1/CRV:15.3,20.1/rA:56OO1NCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s5s7;s4;s9;s10;s6;s11;s13;s14;s15;s16;s17;s18;s2s19;s20;s4;s5;s5;s6;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32743.inp" -scrdir="/scratch/" chk=000193405-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 000193405 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000091 0.000019 0.080530 0.023082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.500775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.8289447146 280 644 280 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C18H35NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,12,15,14,16,13,17,11,18,10,19,9,5,8,20,6,4,7,3,2,1/CRV:15.3,20.1/rA:56OO1NCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s6;s5s7;s4;s9;s10;s6;s11;s13;s14;s15;s16;s17;s18;s2s19;s20;s4;s5;s5;s6;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1144825 0.0432852 0.0424120 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= 19306 NPrTT= 94941 LenC2= 12909 LenP2D= 39519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.10D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 254 255 255 255 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -910.304293585454 -910.510893690463 -0.206600105009 -910.741919386070 -0.231025695608 -909.595978992154 1.145940393916 -910.744860616091 -1.148881623937 -910.875332580702 -0.130471964611 -910.875818069085 -0.000485488383 -910.876057461850 -0.000239392764 -910.876065029187 -0.000007567337 -910.876442261939 -0.000377232752 -910.876443641254 -0.000001379315 -910.876443222323 0.000000418931 -910.876443840548 -0.000000618225 -910.876443878283 -0.000000037734 -910.876443879409 -0.000000001126 -910.876443879499 -0.000000000090 -910.876443879527 -0.000000000028 -910.876443880 17 9.060038721137e+02 -5.220546355365e+03 1.852837094657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257698 IEndB= 257698 NGot= 402653184 MDV= 402490807 LenX= 402490807 LenY= 402411966 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652340 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= 550000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.85D+02 4.03D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 4.59D+01 2.31D+00. 168 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 5.05D-02 2.21D-02. 168 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.57D-05 1.10D-03. 65 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.05D-09 3.16D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 5.51D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 740 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.977 0.812 191.129 2.667 -6.031 168.798 311.776 -7.173 325.342 5.798 -13.806 310.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5373.500S 2017-10-22T14:51:28.000+02:00 -18.75313 -18.75244 -13.97719 -9.98964 -9.94028 -9.92511 -9.92316 -9.90608 -9.90042 -9.89572 -9.89481 -9.89101 -9.88904 -9.88857 -9.88477 -9.88413 -9.88348 -9.88326 -9.88280 -9.88062 -9.87577 -0.94833 -0.92041 -0.82674 -0.73267 -0.72463 -0.71255 -0.70361 -0.69392 -0.67723 -0.65759 -0.63231 -0.61440 -0.59052 -0.56172 -0.54313 -0.52673 -0.51734 -0.51267 -0.50780 -0.50495 -0.46812 -0.44291 -0.43185 -0.42513 -0.42184 -0.41723 -0.41055 -0.40398 -0.39430 -0.38820 -0.38762 -0.38225 -0.37269 -0.36464 -0.36258 -0.36052 -0.35372 -0.34494 -0.34223 -0.33475 -0.33092 -0.32415 -0.31543 -0.31317 -0.30953 -0.30437 -0.30042 -0.29684 -0.29212 -0.28957 -0.28689 -0.28237 -0.28057 -0.27667 -0.27462 -0.27096 -0.26898 -0.26309 -0.25092 -0.21852 -0.19728 -0.16448 -0.06054 0.02823 0.07787 0.08339 0.08392 0.08816 0.09056 0.09464 0.09645 0.09897 0.11020 0.11314 0.11695 0.12167 0.12515 0.13030 0.13520 0.13632 0.13982 0.14404 0.14603 0.15017 0.15351 0.15410 0.15566 0.15947 0.16233 0.16638 0.16872 0.17004 0.17740 0.18035 0.18560 0.18752 0.18883 0.19213 0.19293 0.19701 0.19832 0.20075 0.20434 0.20738 0.20920 0.21768 0.22108 0.22484 0.23262 0.23365 0.23867 0.23917 0.24379 0.24952 0.24978 0.25520 0.25842 0.26158 0.27163 0.27371 0.28659 0.28719 0.28956 0.29833 0.30396 0.30744 0.30896 0.31070 0.31724 0.32705 0.33570 0.34334 0.34441 0.35199 0.36111 0.36874 0.37182 0.37767 0.38095 0.38295 0.38978 0.39394 0.40438 0.41526 0.41730 0.42291 0.42933 0.43703 0.44425 0.45508 0.45706 0.45810 0.46405 0.47771 0.48377 0.49696 0.50474 0.51213 0.51378 0.51750 0.52130 0.53291 0.53468 0.54011 0.55369 0.55542 0.56227 0.57812 0.59264 0.63473 0.65258 0.66004 0.67533 0.70373 0.74798 0.76494 0.77825 0.80712 0.82341 0.83506 0.84162 0.85552 0.86181 0.88178 0.89154 0.90114 0.90676 0.92195 0.93321 0.94034 0.95013 0.95715 0.97192 0.98069 0.98622 0.98871 1.00233 1.00623 1.01741 1.01887 1.02726 1.03507 1.04313 1.05745 1.07011 1.07784 1.08273 1.09603 1.09978 1.11390 1.12216 1.12565 1.13915 1.13985 1.15275 1.15442 1.16468 1.17524 1.17698 1.18857 1.19506 1.20112 1.21256 1.22171 1.24231 1.25019 1.28162 1.29284 1.34435 1.35921 1.40211 1.42814 1.45394 1.51799 1.54062 1.57860 1.62554 1.76762 22.42319 22.46386 22.51420 22.54760 22.57325 22.59401 22.59822 22.61348 22.62277 22.64664 22.65264 22.66518 22.66995 22.68180 22.68592 22.69444 22.69651 22.70219 31.54807 41.52051 41.52405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438810 -0.212336 -0.303545 -0.070647 -0.439812 -0.121296 -0.074747 -0.457883 -0.465132 -0.367802 -0.385410 -0.723263 -0.388317 -0.386945 -0.384582 -0.386284 -0.371305 -0.371454 -0.499006 0.217721 -0.771749 0.207711 0.183559 0.213011 0.202142 0.213648 0.195190 0.236516 0.187373 0.204523 0.228796 0.188526 0.227245 0.192254 0.190018 0.230632 0.222559 0.209580 0.194465 0.195393 0.195370 0.192503 0.314961 0.191602 0.194023 0.194431 0.197494 0.188580 0.188653 0.224412 0.209455 0.234485 0.227855 0.239335 0.255319 0.230983 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 O O N C C C C C C C C C C C C C C C C C C -0.123849 -0.212336 -0.074749 0.137065 -0.043241 0.080846 0.138901 -0.026177 -0.073236 0.047968 -0.003138 -0.060492 0.001542 0.000928 0.001042 0.005641 0.005928 0.062413 -0.036666 0.217721 -0.046111 0.00000 9.27371138e-02 4.81073544e-01 -8.29525736e-01 2.62977385e+02 8.11787462e-01 1.91129100e+02 2.66717164e+00 -6.03080345e+00 1.68797828e+02 -14.1916 -3.1044 -0.0017 0.0007 0.0016 2.7650 12.1577 13.5848 21.9036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3760 11.9417 21.7510 29.3961 31.5932 49.1203 55.8365 72.3028 81.9045 92.4161 101.0637 111.6205 117.9307 128.9208 131.9428 145.2862 150.9284 153.2120 182.5150 197.0851 212.7584 226.6877 241.7807 249.7511 273.1903 315.3088 353.0148 369.8132 389.5703 422.0011 431.9357 456.7066 466.4289 469.4455 496.6987 523.9453 570.2539 576.0322 582.7638 695.3512 711.8674 717.8273 724.4422 740.2652 759.9075 773.3138 809.8615 821.6141 847.2983 860.2034 867.3570 896.1727 922.4394 938.1532 942.0262 953.1626 969.5373 984.2672 989.4059 1004.0854 1019.6798 1020.9874 1037.6607 1042.5262 1054.0436 1072.6888 1074.6108 1079.5583 1082.2787 1085.4311 1087.2940 1097.1516 1122.9336 1123.7185 1132.5886 1139.8572 1165.8566 1187.0402 1195.9312 1203.7701 1208.0528 1217.8845 1230.1291 1236.1828 1249.8839 1258.7922 1269.9955 1274.1316 1279.1954 1282.0877 1284.0696 1292.0484 1293.2417 1296.7447 1301.9076 1305.2755 1316.8449 1320.6723 1335.4384 1343.4961 1345.6440 1352.8823 1354.1525 1356.7203 1357.6635 1359.3053 1365.8869 1368.0353 1385.0335 1425.3579 1427.4907 1443.4845 1454.1817 1456.1920 1457.2611 1458.3927 1459.4295 1462.1431 1463.2261 1465.7331 1468.3958 1470.5289 1477.3819 1478.4584 1484.1807 1487.7317 1635.8626 2934.9080 2938.4608 2945.9105 2946.5799 2948.8532 2949.9546 2950.4228 2953.0949 2956.5471 2958.3607 2962.8888 2968.0328 2977.3896 2979.1672 2981.4746 2984.9627 2985.0621 2989.5493 2992.1371 2996.3747 3002.0228 3005.7943 3020.3860 3022.6945 3036.2876 3044.8370 3046.8546 3048.2534 3056.4596 3066.0507 3079.3398 3093.7173 3118.5558 3397.5393 3530.2416 2.6313 4.3654 4.3603 3.8466 2.3214 4.3362 3.4762 1.6486 3.6703 2.0382 1.4287 1.7821 2.8572 4.5445 2.4389 1.9170 2.1250 2.0864 3.1376 1.3394 1.1117 2.4688 2.8754 3.3258 3.8134 3.1512 2.6076 3.5303 2.7205 2.7998 3.2734 2.1840 2.9038 2.2274 2.6022 3.5097 2.1750 1.9512 3.9307 2.3991 1.1049 1.0647 1.0963 1.1649 1.9664 1.3608 1.5291 2.5087 2.0653 2.3064 1.5824 1.7684 1.5231 2.1195 2.0084 1.7106 1.3996 3.8260 3.4240 1.5366 1.9515 2.1683 1.5975 2.4575 2.4166 2.3295 2.4244 2.0536 2.1247 1.6175 2.1404 2.9075 1.9960 2.2559 2.2566 1.4851 1.9798 1.8221 1.3908 1.6826 1.3869 1.4917 1.5817 1.4233 1.3727 1.3560 1.2531 1.0356 1.2863 1.1826 1.0991 1.1112 1.1431 1.3133 1.3287 1.3938 1.3507 1.4145 1.4495 1.4750 1.4827 1.7214 1.4741 1.5992 1.4959 1.6735 1.2430 1.1867 1.2464 1.1972 1.0922 1.0667 1.0842 1.0580 1.0876 1.0755 1.0727 1.0631 1.0815 1.0494 1.0838 1.0941 1.0823 1.0783 1.0994 1.0999 7.7787 1.0738 1.0645 1.0591 1.0596 1.0601 1.0592 1.0599 1.0718 1.0599 1.0823 1.0593 1.0633 1.0642 1.0383 1.0958 1.0958 1.0360 1.0787 1.0835 1.0931 1.0963 1.1012 1.0981 1.1016 1.1043 1.0894 1.1017 1.0987 1.1028 1.0950 1.0986 1.1003 1.1005 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