Gaussian 09 GINC-KIMIK2063 CBGUSER 000223283 EM64L-G09RevD.01 3-Dec-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 316.2255999999998 0 1 AuxInfo=1/0/N:25,24,15,12,13,14,10,11,8,9,6,7,22,17,16,19,18,23,20,21,5,4,1,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s4;s5;s16;s17;s1s18s19;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s1;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30594.inp" -scrdir="/scratch/" chk=000223283.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 000223283 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R57 R58 R59 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 21 22 22 24 24 24 25 25 25 20 51 21 24 23 25 6 7 16 8 9 17 10 26 27 11 28 29 13 30 31 14 32 33 12 34 35 12 36 37 38 39 15 40 41 15 42 43 44 45 18 46 47 19 48 49 20 21 20 22 23 23 50 52 53 54 55 56 57 1.3521 1.0554 1.3756 1.4512 1.3966 1.4522 1.5026 1.501 1.5038 1.5021 1.4994 1.5046 1.5361 1.1103 1.1144 1.5378 1.1115 1.1111 1.5378 1.1125 1.1108 1.5382 1.1106 1.1128 1.5336 1.1055 1.1093 1.534 1.1085 1.1053 1.1065 1.1058 1.5334 1.1088 1.1042 1.5333 1.1043 1.1088 1.1051 1.1059 1.5067 1.1151 1.1162 1.5063 1.1188 1.1116 1.4101 1.415 1.4257 1.3878 1.4068 1.4049 1.0902 1.0931 1.095 1.0963 1.095 1.0929 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 A111 20 21 23 6 6 7 8 8 9 4 4 4 10 10 26 4 4 4 11 11 28 5 5 5 13 13 30 5 5 5 14 14 32 6 6 6 12 12 34 7 7 7 12 12 36 10 10 10 11 11 38 8 8 8 15 15 40 9 9 9 15 15 42 13 13 13 14 14 44 4 4 4 18 18 46 5 5 5 19 19 48 16 16 20 17 17 20 1 1 18 2 2 18 19 19 23 3 3 21 2 2 2 52 52 53 3 3 3 55 55 56 1 2 3 4 4 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 51 24 25 7 16 16 9 17 17 10 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 15 40 41 40 41 41 15 42 43 42 43 43 14 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 20 21 21 20 22 22 18 19 19 18 23 23 23 50 50 21 22 22 52 53 54 53 54 54 55 56 57 56 57 57 111.3489 118.3169 113.4276 111.2964 111.2004 111.3027 111.1363 109.5159 111.3586 109.6 112.2355 107.7496 110.3405 109.895 106.9396 109.5056 108.209 112.265 109.6838 110.0213 107.0902 110.0592 107.4516 112.8376 109.2631 109.828 107.2851 110.1544 112.8482 107.476 109.9322 108.9589 107.3361 111.1582 109.5619 109.4985 110.5567 109.8987 106.0335 111.2064 109.571 109.5709 109.6029 110.4728 106.2929 110.2502 110.0877 110.1065 110.1155 110.0802 106.1233 111.0477 109.1409 109.709 109.5648 110.67 106.5961 111.2618 109.6442 109.0807 110.6441 109.548 106.5367 109.6389 110.2413 110.2185 110.2364 110.2169 106.2432 110.5906 108.9146 112.567 108.3557 109.9116 106.3247 110.2976 107.8905 113.1321 108.3653 110.3041 106.6509 123.0113 118.6477 118.2954 119.6593 121.7623 118.5762 122.6796 115.6638 121.6331 112.7727 127.0414 120.1855 120.864 120.7107 118.4224 120.2101 119.2331 120.3994 109.3694 101.8567 110.6706 112.0157 110.622 111.9819 102.2851 110.1744 110.3846 111.0441 111.6323 111.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 24 24 21 21 21 25 25 23 23 23 7 7 7 16 16 16 6 6 6 16 16 16 6 6 6 7 7 7 9 9 9 17 17 17 8 8 8 17 17 17 8 8 8 9 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 4 4 46 46 47 47 5 5 48 48 49 49 16 16 21 21 16 16 20 20 17 17 22 22 17 17 20 20 2 2 18 18 19 19 50 50 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 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 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 21 21 24 24 24 23 23 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 18 19 18 23 52 53 54 21 22 55 56 57 10 26 27 10 26 27 11 28 29 11 28 29 18 46 47 18 46 47 13 30 31 13 30 31 14 32 33 14 32 33 19 48 49 19 48 49 12 34 35 12 34 35 12 34 35 12 36 37 12 36 37 12 36 37 15 40 41 15 40 41 15 40 41 15 42 43 15 42 43 15 42 43 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 14 44 45 14 44 45 14 44 45 13 44 45 13 44 45 13 44 45 20 21 20 21 20 21 20 22 20 22 20 22 1 19 1 19 2 23 2 23 1 18 1 18 23 50 23 50 3 22 3 22 3 21 3 21 -13.0504 168.6862 171.9989 -8.2478 73.0513 -168.2751 -49.066 -111.8083 72.7333 177.6438 -64.2223 58.7353 60.2278 -62.7418 179.7831 -175.0619 61.9685 -55.5067 -60.1631 -179.6815 62.3509 175.1842 55.6658 -62.3018 74.8005 -166.2302 -48.574 -160.4929 -41.5235 76.1326 59.1565 178.0346 -63.9086 -177.3876 -58.5095 59.5473 -58.8423 64.4364 -177.4221 178.7622 -57.9592 60.1824 161.9451 43.7551 -73.9763 -74.73 167.0799 49.3485 -57.1184 -179.6053 64.4967 66.9656 -55.5212 -171.4193 -175.3484 62.1647 -53.7334 57.1228 -64.2011 179.5421 175.7301 54.4062 -61.8506 -66.7184 171.9577 55.7009 -57.5626 63.3262 179.7806 -175.3251 -54.4364 62.018 67.2494 -171.8619 -55.4075 57.0522 179.7759 -63.9121 -67.9124 54.8113 171.1234 174.7188 -62.5575 53.7545 54.6427 -67.0412 176.2947 176.5528 54.8689 -61.7952 -66.7385 171.5776 54.9135 -54.6612 67.0061 -176.3289 66.6439 -171.6887 -55.0237 -176.5578 -54.8904 61.7745 55.5304 177.0654 -65.9655 -65.1082 56.4267 173.3958 177.63 -60.8351 56.134 -55.2875 -176.8253 66.2094 -177.4339 61.0282 -55.9371 65.4023 -56.1355 -173.1008 31.6895 -150.8098 -87.6179 89.8828 156.5865 -25.9129 -89.0287 90.4196 28.8696 -151.6821 145.277 -35.2747 0.5617 178.7233 -176.9472 1.2144 2.9594 -176.8128 -179.4208 0.807 -4.4852 177.2315 176.049 -2.2343 -178.2307 1.1365 1.2234 -179.4094 3.0563 178.4613 -177.2068 -1.8018 176.2087 0.7591 -3.1727 -178.6223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 19621 LenP2D= 59253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.99D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00460 0.00487 0.00496 0.00535 0.00539 0.00591 0.00664 0.00727 0.00730 0.00743 0.00900 0.01168 0.01380 0.01470 0.01528 0.01670 0.01734 0.01953 0.02020 0.02071 0.02129 0.02137 0.02163 0.02184 0.02474 0.02875 0.02914 0.02962 0.03937 0.03961 0.04243 0.04274 0.04398 0.04498 0.04883 0.04891 0.04941 0.04987 0.05174 0.05406 0.05476 0.05486 0.05789 0.05811 0.06009 0.06121 0.06349 0.06608 0.06639 0.06701 0.07869 0.07898 0.07951 0.07964 0.08011 0.08042 0.08463 0.08469 0.08761 0.08813 0.08995 0.09069 0.09122 0.09178 0.09652 0.09907 0.10061 0.10319 0.10649 0.10757 0.11051 0.11946 0.11973 0.12330 0.12372 0.13227 0.14491 0.15125 0.15609 0.15866 0.15895 0.15926 0.16008 0.16076 0.16378 0.16441 0.16738 0.16998 0.18177 0.18808 0.20644 0.21051 0.21158 0.22092 0.23437 0.23495 0.23785 0.24519 0.25026 0.25258 0.26471 0.26705 0.27426 0.27476 0.27744 0.27876 0.28214 0.28292 0.28575 0.28742 0.28887 0.29640 0.30857 0.31475 0.31528 0.31694 0.31781 0.31820 0.31929 0.32016 0.32115 0.32132 0.32230 0.32342 0.32375 0.32447 0.32469 0.32514 0.32533 0.32612 0.32679 0.32724 0.32733 0.32765 0.32840 0.32986 0.33036 0.33051 0.33089 0.33105 0.33130 0.33212 0.33230 0.34047 0.34205 0.34257 0.34425 0.34638 0.34700 0.34797 0.36730 0.38380 0.39027 0.39064 0.41803 0.42383 0.44167 0.45169 0.46663 0.47595 0.49490 0.60047 0.74570 1.15370 RFO step: Lambda=-1.89256297D-07. 1 2 3 0.00139841 0.00000128 0.00000000 0.00000079 0.00000032 0.00000032 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 R57 R58 R59 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 A110 A111 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 2.62376 2.02461 2.68548 2.80079 2.69121 2.79557 2.83094 2.82194 2.84736 2.80238 2.79822 2.81777 2.91055 2.10859 2.08678 2.91310 2.08951 2.10937 2.91513 2.08977 2.12582 2.91509 2.12794 2.08790 2.92078 2.09067 2.09256 2.92183 2.09307 2.09109 2.09729 2.08995 2.92122 2.09265 2.09289 2.92112 2.09290 2.09271 2.09180 2.09812 2.87597 2.09568 2.09532 2.86720 2.08692 2.11781 2.70486 2.67494 2.69125 2.66765 2.68594 2.66417 2.07150 2.08585 2.08092 2.09255 2.08152 2.09231 2.09035 1.83453 2.00080 1.98151 1.94959 1.95337 1.96078 1.95567 1.95512 1.96603 1.93307 1.91313 1.88125 1.92115 1.93027 1.88389 1.93631 1.88332 1.91999 1.92764 1.91702 1.87843 1.93824 1.88570 1.94451 1.92183 1.89793 1.87464 1.94126 1.93554 1.89267 1.90188 1.92054 1.87067 1.93497 1.90358 1.89937 1.93335 1.91963 1.87151 1.93950 1.90132 1.90313 1.91201 1.93324 1.87319 1.92238 1.90933 1.92932 1.90906 1.92561 1.86724 1.93222 1.89533 1.91044 1.91038 1.93294 1.88144 1.93310 1.90945 1.89641 1.93331 1.91061 1.87981 1.91845 1.93058 1.90783 1.93147 1.90739 1.86724 1.94157 1.85832 1.95254 1.91118 1.92646 1.87084 1.96645 1.86701 1.93958 1.89348 1.91182 1.88259 2.08884 2.11189 2.08127 2.08690 2.13170 2.06455 2.08873 2.08521 2.10924 2.05722 2.12573 2.09820 2.12596 2.09795 2.05927 2.12068 2.07719 2.08509 1.93145 1.83979 1.92238 1.93436 1.91540 1.91939 1.84564 1.92570 1.93479 1.91750 1.92553 1.91381 -0.25800 2.88135 2.13304 -1.07691 1.00486 3.09719 -1.11622 -1.24484 1.91945 -3.13815 -1.06554 1.05799 1.02234 -1.10086 3.13610 -3.04502 1.11497 -0.93125 -1.01413 -3.12795 1.11061 3.05724 0.94343 -1.10121 1.25707 -2.94496 -0.90646 -2.81633 -0.73518 1.30332 1.01572 3.12508 -1.10285 -3.03817 -0.92881 1.12645 -1.01313 1.10638 -3.12728 3.04659 -1.11709 0.93244 2.75892 0.67972 -1.37111 -1.30051 2.90347 0.85265 -0.98804 -3.12138 1.12543 1.13043 -1.00290 -3.03929 -3.07257 1.07728 -0.95910 0.97393 -1.13418 3.10977 3.06143 0.95331 -1.08592 -1.15254 3.02253 0.98330 -0.98241 1.11533 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0.00076 0.00078 0.00075 0.00004 0.00007 0.00009 -0.00001 0.00002 0.00003 0.00010 0.00013 0.00014 0.00007 0.00007 0.00006 0.00003 0.00004 0.00002 0.00005 0.00006 0.00005 0.00008 0.00009 0.00010 0.00013 0.00013 0.00015 0.00008 0.00009 0.00010 -0.00004 -0.00011 -0.00004 -0.00006 -0.00013 -0.00006 -0.00007 -0.00013 -0.00007 0.00001 -0.00003 -0.00003 -0.00004 -0.00008 -0.00008 -0.00004 -0.00008 -0.00008 -0.00005 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00005 -0.00011 -0.00015 0.00001 -0.00006 -0.00010 0.00003 -0.00003 -0.00007 0.00003 0.00010 0.00010 0.00002 0.00009 0.00009 0.00002 0.00009 0.00009 -0.00039 -0.00016 -0.00044 -0.00022 -0.00037 -0.00014 0.00059 0.00056 0.00052 0.00049 0.00060 0.00057 0.00037 0.00034 0.00016 0.00012 -0.00035 -0.00011 -0.00012 0.00012 -0.00025 -0.00022 -0.00023 -0.00019 0.00005 0.00026 0.00003 0.00023 -0.00013 -0.00003 -0.00038 -0.00028 0.00032 0.00022 0.00012 0.00002 0.00012 0.00006 0.00014 -0.00015 -0.00001 0.00007 0.00016 -0.00008 -0.00007 0.00013 0.00004 0.00020 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00004 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00005 -0.00002 -0.00007 -0.00012 0.00006 0.00012 -0.00008 -0.00015 0.00011 -0.00001 0.00010 0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00003 -0.00055 0.00002 0.00000 -0.00014 0.00018 -0.00002 -0.00006 -0.00014 0.00006 -0.00019 -0.00001 0.00003 0.00007 0.00003 -0.00006 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00009 0.00000 -0.00010 0.00006 0.00001 0.00012 -0.00010 -0.00007 0.00002 0.00007 0.00006 0.00002 -0.00003 -0.00003 0.00003 -0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00006 0.00004 0.00000 -0.00001 0.00001 -0.00006 0.00003 0.00004 -0.00009 0.00007 0.00002 -0.00005 0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00002 0.00006 0.00006 -0.00005 0.00000 -0.00005 0.00005 0.00000 0.00002 0.00012 0.00001 0.00015 -0.00011 -0.00019 -0.00011 0.00004 -0.00020 0.00012 0.00000 0.00018 0.00021 -0.00026 0.00004 -0.00009 0.00005 0.00004 0.00008 -0.00002 -0.00006 0.00011 -0.00012 -0.00001 -0.00005 0.00008 -0.00003 0.00022 -0.00025 0.00002 0.00009 0.00020 0.00009 -0.00016 -0.00014 -0.00007 -0.00019 -0.00019 0.00002 0.00010 0.00019 0.00007 0.00019 0.00051 -0.00182 -0.00200 0.00145 0.00142 0.00150 0.00128 0.00134 -0.00142 -0.00151 -0.00154 0.00000 0.00005 0.00011 0.00013 0.00018 0.00024 -0.00003 -0.00004 -0.00007 0.00002 0.00000 -0.00002 -0.00004 0.00023 0.00008 -0.00001 0.00026 0.00012 0.00019 0.00021 0.00030 -0.00007 -0.00004 0.00004 -0.00023 -0.00026 -0.00026 -0.00002 -0.00005 -0.00005 0.00205 0.00194 0.00182 0.00186 0.00176 0.00163 0.00013 0.00020 0.00018 -0.00005 0.00002 0.00000 0.00005 0.00012 0.00010 0.00007 0.00009 0.00005 0.00010 0.00012 0.00008 0.00011 0.00012 0.00008 0.00004 0.00003 0.00003 0.00006 0.00005 0.00004 -0.00013 -0.00014 -0.00014 0.00005 0.00002 0.00008 0.00016 0.00013 0.00019 0.00006 0.00002 0.00009 -0.00011 -0.00014 -0.00017 -0.00018 -0.00021 -0.00024 -0.00015 -0.00018 -0.00021 -0.00002 0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00015 -0.00021 -0.00024 -0.00007 -0.00013 -0.00016 -0.00006 -0.00012 -0.00015 0.00011 0.00017 0.00017 0.00012 0.00018 0.00018 0.00009 0.00015 0.00015 -0.00024 -0.00022 -0.00050 -0.00047 -0.00030 -0.00027 0.00000 0.00001 0.00005 0.00007 0.00034 0.00035 0.00035 0.00002 0.00033 0.00000 -0.00019 0.00000 -0.00016 0.00003 -0.00027 0.00005 -0.00029 0.00004 -0.00013 0.00006 -0.00012 0.00007 0.00015 0.00008 -0.00003 -0.00010 0.00009 0.00015 -0.00010 -0.00004 2.62389 2.02467 2.68562 2.80064 2.69119 2.79564 2.83110 2.82186 2.84729 2.80251 2.79826 2.81797 2.91051 2.10861 2.08677 2.91311 2.08950 2.10940 2.91509 2.08975 2.12580 2.91504 2.12795 2.08791 2.92081 2.09068 2.09255 2.92186 2.09307 2.09108 2.09728 2.08996 2.92126 2.09265 2.09291 2.92115 2.09290 2.09271 2.09180 2.09813 2.87596 2.09569 2.09536 2.86715 2.08690 2.11774 2.70474 2.67500 2.69137 2.66757 2.68579 2.66427 2.07150 2.08595 2.08094 2.09259 2.08151 2.09230 2.09032 1.83451 2.00025 1.98153 1.94960 1.95323 1.96096 1.95566 1.95506 1.96589 1.93313 1.91295 1.88124 1.92118 1.93033 1.88392 1.93625 1.88336 1.92000 1.92766 1.91702 1.87842 1.93815 1.88570 1.94442 1.92189 1.89794 1.87475 1.94116 1.93547 1.89270 1.90195 1.92060 1.87069 1.93495 1.90356 1.89939 1.93332 1.91967 1.87152 1.93952 1.90129 1.90312 1.91200 1.93321 1.87325 1.92242 1.90932 1.92931 1.90906 1.92554 1.86727 1.93227 1.89524 1.91051 1.91039 1.93289 1.88145 1.93313 1.90945 1.89639 1.93327 1.91059 1.87987 1.91850 1.93052 1.90783 1.93142 1.90744 1.86724 1.94159 1.85844 1.95255 1.91134 1.92635 1.87066 1.96634 1.86705 1.93938 1.89360 1.91182 1.88277 2.08905 2.11163 2.08131 2.08680 2.13175 2.06459 2.08881 2.08519 2.10918 2.05733 2.12561 2.09820 2.12591 2.09803 2.05924 2.12090 2.07695 2.08511 1.93154 1.83998 1.92248 1.93420 1.91526 1.91932 1.84545 1.92551 1.93481 1.91760 1.92572 1.91388 -0.25781 2.88185 2.13122 -1.07891 1.00631 3.09861 -1.11472 -1.24356 1.92080 -3.13957 -1.06705 1.05645 1.02233 -1.10081 3.13621 -3.04489 1.11515 -0.93101 -1.01416 -3.12799 1.11054 3.05726 0.94343 -1.10123 1.25703 -2.94473 -0.90638 -2.81634 -0.73492 1.30344 1.01590 3.12529 -1.10255 -3.03824 -0.92885 1.12649 -1.01336 1.10612 -3.12754 3.04657 -1.11714 0.93238 2.76097 0.68166 -1.36929 -1.29865 2.90523 0.85428 -0.98791 -3.12118 1.12560 1.13038 -1.00289 -3.03929 -3.07251 1.07740 -0.95900 0.97400 -1.13410 3.10982 3.06153 0.95343 -1.08584 -1.15244 3.02265 0.98338 -0.98237 1.11536 -3.11801 -3.07028 -0.97256 1.07726 1.16311 -3.02235 -0.97252 0.97667 3.11264 -1.12255 -1.16226 0.97371 3.02170 3.07443 -1.07279 0.97521 0.94878 -1.15015 3.08122 3.06460 0.96568 -1.08614 -1.15273 3.03153 0.97971 -0.94162 1.15746 -3.07628 1.16015 -3.02395 -0.97451 -3.05991 -0.96083 1.08861 0.94867 3.08669 -1.14490 -1.13998 0.99804 3.04963 3.07119 -1.07398 0.97762 -0.94500 -3.08249 1.14881 -3.06702 1.07867 -0.97321 1.14574 -0.99175 -3.04364 0.61247 -2.58185 -1.43710 1.65177 2.79067 -0.40364 -1.45025 1.70146 0.61354 -2.51793 2.66475 -0.46672 -0.04162 3.10193 -3.13141 0.01214 0.02658 -3.04760 3.11568 0.04150 -0.04223 3.09741 3.08963 -0.05391 -3.10809 0.03689 0.04349 -3.09471 0.04080 -3.12366 3.11228 -0.05218 3.12827 0.00896 -0.01664 -3.13595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.006779 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.972730e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 21 22 22 24 24 24 25 25 25 20 51 21 24 23 25 6 7 16 8 9 17 10 26 27 11 28 29 13 30 31 14 32 33 12 34 35 12 36 37 38 39 15 40 41 15 42 43 44 45 18 46 47 19 48 49 20 21 20 22 23 23 50 52 53 54 55 56 57 1.3884 1.0714 1.4211 1.4821 1.4241 1.4794 1.4981 1.4933 1.5068 1.483 1.4808 1.4911 1.5402 1.1158 1.1043 1.5415 1.1057 1.1162 1.5426 1.1059 1.1249 1.5426 1.1261 1.1049 1.5456 1.1063 1.1073 1.5462 1.1076 1.1066 1.1098 1.106 1.5458 1.1074 1.1075 1.5458 1.1075 1.1074 1.1069 1.1103 1.5219 1.109 1.1088 1.5173 1.1044 1.1207 1.4314 1.4155 1.4241 1.4117 1.4213 1.4098 1.0962 1.1038 1.1012 1.1073 1.1015 1.1072 1.1062 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A110 A111 20 21 23 6 6 7 8 8 9 4 4 4 10 10 26 4 4 4 11 11 28 5 5 5 13 13 30 5 5 5 14 14 32 6 6 6 12 12 34 7 7 7 12 12 36 10 10 10 11 11 38 8 8 8 15 15 40 9 9 9 15 15 42 13 13 13 14 14 44 4 4 4 18 18 46 5 5 5 19 19 48 16 16 20 17 17 20 1 1 18 2 2 18 19 19 23 3 3 21 2 2 2 52 52 53 3 3 3 55 55 56 1 2 3 4 4 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 51 24 25 7 16 16 9 17 17 10 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 12 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 15 40 41 40 41 41 15 42 43 42 43 43 14 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 20 21 21 20 22 22 18 19 19 18 23 23 23 50 50 21 22 22 52 53 54 53 54 54 55 56 57 56 57 57 105.111 114.6376 113.5322 111.7035 111.9198 112.3444 112.0517 112.0201 112.6454 110.7566 109.6144 107.7876 110.074 110.5963 107.9388 110.9422 107.9061 110.0076 110.4458 109.8373 107.6259 111.053 108.0427 111.4124 110.1127 108.7433 107.4088 111.226 110.8984 108.4423 108.9698 110.0388 107.1816 110.8659 109.0673 108.8256 110.7726 109.987 107.2295 111.125 108.9376 109.0414 109.55 110.7663 107.3257 110.1443 109.3963 110.5418 109.3808 110.3292 106.9851 110.7082 108.5946 109.4601 109.4565 110.7492 107.7985 110.7584 109.4035 108.6563 110.7708 109.47 107.7053 109.9188 110.6139 109.3107 110.6651 109.2854 106.9849 111.2436 106.474 111.8723 109.5028 110.3779 107.1914 112.6695 106.9718 111.1298 108.4883 109.5392 107.8647 119.6816 121.0024 119.2479 119.5704 122.1374 118.2898 119.6755 119.4739 120.8505 117.8697 121.7956 120.2183 121.8086 120.2038 117.9874 121.5063 119.0144 119.4666 110.6642 105.4121 110.1445 110.8308 109.7444 109.973 105.7477 110.3347 110.8552 109.8645 110.325 109.6534 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 51 51 24 24 21 21 21 25 25 23 23 23 7 7 7 16 16 16 6 6 6 16 16 16 6 6 6 7 7 7 9 9 9 17 17 17 8 8 8 17 17 17 8 8 8 9 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 4 4 46 46 47 47 5 5 48 48 49 49 16 16 21 21 16 16 20 20 17 17 22 22 17 17 20 20 2 2 18 18 19 19 50 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 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 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 20 20 21 21 24 24 24 23 23 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 18 19 18 23 52 53 54 21 22 55 56 57 10 26 27 10 26 27 11 28 29 11 28 29 18 46 47 18 46 47 13 30 31 13 30 31 14 32 33 14 32 33 19 48 49 19 48 49 12 34 35 12 34 35 12 34 35 12 36 37 12 36 37 12 36 37 15 40 41 15 40 41 15 40 41 15 42 43 15 42 43 15 42 43 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 14 44 45 14 44 45 14 44 45 13 44 45 13 44 45 13 44 45 20 21 20 21 20 21 20 22 20 22 20 22 1 19 1 19 2 23 2 23 1 18 1 18 23 50 23 50 3 22 3 22 3 21 3 -14.7821 165.0889 122.2139 -61.7022 57.5741 177.4556 -63.9549 -71.324 109.9764 -179.8028 -61.0509 60.6184 58.5755 -63.0746 179.6851 -174.4666 63.8833 -53.357 -58.1054 -179.2182 63.633 175.1671 54.0544 -63.0945 72.025 -168.7338 -51.9363 -161.3638 -42.1226 74.6748 58.1963 179.054 -63.1887 -174.0745 -53.2168 64.5405 -58.0479 63.3907 -179.1802 174.5569 -64.0045 53.4246 158.0743 38.9448 -78.5588 -74.5137 166.3568 48.8532 -56.6107 -178.8419 64.4821 64.769 -57.4622 -174.1382 -176.0452 61.7236 -54.9524 55.8022 -64.9839 178.1768 175.4069 54.6208 -62.2185 -66.0358 173.1781 56.3388 -56.2881 63.9035 -178.6502 -175.9178 -55.7262 61.7201 66.6487 -173.1598 -55.7134 55.956 178.3401 -64.3219 -66.6021 55.782 173.12 176.1483 -61.4676 55.8704 54.367 -65.8906 176.5505 175.5988 55.3412 -62.2177 -66.038 173.7043 56.1455 -53.95 66.317 -176.259 66.4747 -173.2583 -55.8343 -175.3201 -55.0531 62.3709 54.3632 176.8662 -65.5843 -65.3121 57.1908 174.7403 175.9697 -61.5274 56.0222 -54.1509 -176.6236 65.812 -175.7343 61.793 -55.7714 65.6407 -56.8319 -174.3964 35.1057 -147.9167 -82.311 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2255999999998 AuxInfo=1/0/N:25,24,15,12,13,14,10,11,8,9,6,7,22,17,16,19,18,23,20,21,5,4,1,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s4;s5;s16;s17;s1s18s19;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s1;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2074470 0.1688829 0.1049000 -9.94562 -9.93823 -9.93431 -9.93051 -9.92943 -9.92407 -9.92086 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0.00004 -0.00007 -0.00001 -0.00001 0.00000 0.00716 0.01822 0.00003 0.00023 -0.00050 -0.01046 -0.00551 -0.00479 -0.01319 -0.00116 -0.05693 -0.00364 -0.04486 0.06920 0.05072 0.04946 -0.00750 0.01634 -0.00347 -0.01342 -0.05371 -0.03426 0.01408 -0.01087 0.00454 -0.06059 0.09446 0.00434 -0.00442 -0.00957 0.07801 -0.04479 0.02559 0.10487 0.12146 -0.00374 -0.05068 0.03700 0.02243 -0.04399 0.00848 0.01874 -0.02112 -0.00606 -0.01255 0.00992 0.03073 -0.01433 0.03003 -0.04585 0.01304 0.00968 -0.06363 -0.00881 0.03103 -0.00310 0.05547 0.04118 -0.06859 0.01566 0.02123 -0.00206 -0.00557 -0.01401 -0.00661 -0.09283 0.00812 0.00916 -0.02488 -0.00232 0.00072 -0.00550 -0.01109 0.00593 0.00169 -0.00368 -0.00444 -0.00383 0.00120 0.00039 0.00714 0.00429 -0.01993 0.00433 -0.01201 0.00631 0.00075 0.00735 0.01836 -0.03268 -0.01635 0.02820 0.02039 -0.00605 0.00618 -0.02769 0.00339 -0.04104 0.05743 0.09723 -0.03176 -0.00702 -0.02123 -0.03658 -0.00994 0.01367 -0.00657 -0.02372 -0.01256 -0.00332 -0.00198 -0.01879 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-0.15409 -0.01486 -0.13536 0.03278 0.27349 -0.05507 0.16094 -0.27021 -0.18018 0.07229 -0.17002 0.06846 0.23032 0.45034 0.07779 0.21060 -0.36739 0.13386 0.14131 0.03568 0.07440 0.02799 -0.00530 0.04560 -0.04965 0.06675 -0.01934 0.01341 0.04781 0.02711 -0.01525 0.00471 0.04972 0.02688 0.03157 0.00612 0.00081 -0.00130 0.02009 -0.01282 0.00096 -0.00244 0.00169 0.00114 0.00065 0.00408 0.00002 -0.00131 -0.00074 0.00006 0.00031 -0.00045 0.00339 0.00075 0.00546 0.00067 0.00079 -0.00152 0.00096 -0.00257 0.00004 -0.00054 0.00005 -0.00001 0.00004 -0.00056 -0.00001 0.00437 -0.00118 0.00005 -0.00002 0.00004 0.00006 0.00003 0.00011 -0.00002 0.00010 -0.00001 0.00000 0.00003 -0.00004 0.00023 0.00004 0.00007 -0.00001 0.00085 -0.00333 -0.00059 0.00074 -0.00034 0.00369 0.00109 0.00015 0.00194 0.00003 0.00025 -0.00033 -0.00275 0.00865 0.00669 0.01224 -0.00325 0.00641 0.00009 -0.00755 -0.01918 -0.01176 0.00150 -0.00546 0.00422 -0.04206 0.05243 -0.00183 -0.00229 -0.00593 0.04304 -0.02852 0.01629 0.06280 0.06370 0.01231 -0.02953 0.02799 0.00912 -0.02535 0.00231 0.01485 -0.01586 -0.01109 -0.00597 0.00767 0.02614 -0.01521 0.02292 -0.04047 0.00951 0.00858 -0.05880 -0.01670 0.03772 -0.00364 0.06011 0.04083 -0.06961 0.01666 0.02463 -0.00083 -0.00773 -0.01045 -0.01795 -0.14534 0.02023 0.00424 -0.08655 -0.00564 0.06795 -0.05022 -0.26975 0.25073 -0.00396 0.04830 -0.76647 -0.24631 -0.19878 -0.00921 -0.08411 -0.09459 -0.26932 0.22454 -0.15822 0.11293 0.04449 0.13512 0.39885 -0.50285 -0.28037 0.36352 0.23443 -0.12373 0.24667 -0.49806 0.24616 -0.66435 0.61965 1.27586 -0.43745 -0.04497 -0.16481 -0.41136 0.11938 0.02078 -0.12771 -0.40311 -0.08125 0.01532 0.06756 -0.06566 -0.24923 -0.11785 0.19460 0.05896 0.20376 0.27216 0.01670 -0.04835 -0.02622 0.26894 -0.02841 0.12738 0.03513 -0.03272 -0.15777 -0.32111 0.05077 0.06439 -0.25300 0.03018 0.03726 -0.27278 0.27811 -0.08071 0.06626 -0.15750 -0.22708 -0.16024 -0.22426 0.17631 0.14552 -0.01479 -0.01620 -0.03256 0.12793 -0.01528 0.08407 -0.05925 0.00859 -0.20008 -0.16759 0.01533 0.06670 -0.05237 -0.07798 0.11428 0.05827 -0.02524 0.03569 0.05398 -0.00274 -0.01820 -0.01313 -0.06739 -0.05901 -0.01570 -0.04850 0.07936 0.02693 -0.02963 -0.01492 -0.01045 0.09169 -0.04388 0.02700 0.24339 0.04178 0.07974 -0.08334 -0.17732 -0.08839 0.12903 -0.27649 -0.09554 -0.21563 0.04619 0.21483 0.03679 -0.13774 0.14889 -0.13182 0.19995 0.08463 0.05222 0.05416 -0.01106 0.15279 -0.57168 0.40392 -0.49260 -0.40903 0.35238 0.36012 0.21895 -1.17550 0.84260 -0.18220 -0.34121 0.14222 0.74779 0.11144 0.16474 0.19303 0.34585 0.05958 -0.05309 -0.25250 0.04503 0.39125 0.19992 -0.00837 -0.34984 0.70136 0.17268 0.74239 -0.72232 0.48965 0.35991 -0.00682 0.44363 -0.17189 -0.80675 0.56700 -0.34717 0.66085 0.46313 -0.14954 -0.15862 -0.00988 -0.25565 -0.09568 -0.20835 -0.32456 0.33592 -0.06209 -0.19337 -0.10667 0.17177 0.10742 0.16876 0.03131 -0.07930 0.10018 0.10636 -0.07205 0.12531 0.04710 0.07038 -0.02638 0.25938 -0.01772 0.12466 0.01173 -0.00989 0.00565 -0.18135 0.05676 -0.01456 0.02752 -0.03757 -0.03244 -0.02282 -0.02186 -0.00274 0.00307 -0.00056 0.00882 0.00132 0.00588 0.02177 -0.01191 0.00327 0.00070 -0.00302 -0.02627 0.01586 -0.01785 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 57 H 1S 2S 1 1.9400 1.3100 0.1471 2.3455 -141.1390 -129.8427 -153.1414 -2.2848 0.0537 -0.0615 0.2354 11.5317 -11.7671 -2.2848 0.0537 -0.0615 69.9764 -26.5771 -31.2455 32.1766 -43.7307 -1.6113 12.2875 -1.2411 -25.8173 -2.5632 -6170.6082 -6343.4199 -1231.1746 -534.2191 119.0630 -473.4291 485.2311 19.0460 524.6245 -2072.8253 -1240.4642 -1312.5341 171.9319 -4.2082 -113.0376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:25,24,15,12,13,14,10,11,8,9,6,7,22,17,16,19,18,23,20,21,5,4,1,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s4;s5;s16;s17;s1s18s19;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s1;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2014134 0.1732928 0.1068155 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= 304 304 304 304 304 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 19681 LenP2D= 59427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.21D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 303 303 303 303 303 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.53221557705 -1114.64682657622 -0.114610999167 -1114.92464566065 -0.277819084431 -1114.92370313838 0.000942522266 -1114.97114517546 -0.047442037076 -1114.97249333809 -0.001348162627 -1114.97259580320 -0.000102465113 -1114.97262231824 -0.000026515042 -1114.97213784985 0.000484468391 -1114.97214861035 -0.000010760503 -1114.97214551417 0.000003096181 -1114.97215044603 -0.000004931860 -1114.97215052246 -0.000000076425 -1114.97215052439 -0.000000001928 -1114.97215052461 -0.000000000221 -1114.97215052465 -0.000000000038 -1114.97215052460 0.000000000043 -1114.97215052 17 1.110003691876e+03 -7.321535465792e+03 2.735601088253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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. 7.63254538e-01 5.15382249e-01 5.78822540e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020283121 0.036288903 -0.020156163 0.009075507 0.004936304 0.001483097 0.002225441 -0.006848336 0.010992467 0.008149412 0.006925433 -0.002004201 -0.005289429 -0.014011437 -0.010241292 -0.008089453 -0.011175529 -0.002832304 -0.005639209 -0.005036376 -0.006786031 0.004168720 0.014005460 0.004122821 0.006178697 0.015610683 0.004770395 -0.004781632 -0.002503404 0.004701057 0.001132515 0.004371331 -0.005458658 -0.005062360 0.004917657 0.000835215 -0.003631210 0.003283297 -0.003309535 0.002939009 -0.000560791 0.004732327 -0.004577369 0.000560006 0.004295147 -0.000338403 0.002843540 -0.003770427 -0.003423207 0.012602080 -0.004347695 -0.000447455 -0.005711617 0.003264880 -0.003793180 0.001178054 -0.006783122 0.006841736 -0.012791446 0.006065481 -0.014399748 0.003218475 -0.007754938 0.005700292 -0.000061378 0.001292198 -0.006595855 0.004467334 0.001179701 0.005315210 0.009545157 0.005564217 0.001918586 -0.002303304 0.013379257 0.004423817 0.002341645 -0.001409045 0.001981915 0.004495789 -0.002948208 -0.000751925 -0.000711918 0.003369521 0.001680364 -0.000293403 0.003902532 0.001190655 -0.003102505 0.002015404 0.000369650 -0.006528873 -0.001183244 -0.001894455 -0.005512908 -0.004798135 -0.004223489 -0.001287610 -0.002459420 0.000668964 0.000147703 0.001570010 0.001952508 -0.000327846 -0.000488244 0.000729286 -0.001512127 0.000801544 0.001305165 0.001234166 -0.000330673 0.002317297 0.000124642 0.001038972 -0.000681955 0.000432776 -0.000266807 0.001695274 -0.001052357 -0.000299884 -0.002111032 -0.000842319 -0.001768841 0.000700843 -0.002501707 0.001093526 0.000134699 -0.000148521 -0.001892226 -0.001167015 0.000382270 0.001210839 0.000623992 -0.002295876 -0.001873408 -0.003281906 0.003778872 0.001860970 -0.004349089 0.000564663 -0.003035228 0.000418166 -0.003823370 0.008541045 -0.001691745 -0.005623404 0.002446587 -0.001167107 -0.003658999 0.000192374 0.007592262 -0.015727544 0.009804202 0.006998581 -0.005099293 0.001404805 0.007647303 -0.001309564 0.004364520 0.002705822 -0.001458251 0.003312831 0.005427340 -0.008076356 -0.003171936 -0.002774897 -0.007253001 -0.005724619 0.006237222 0.000895133 -0.008513659 0.036288903 0.006219676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1114.99064545614 -1114.99064204798 0.000003408153 -1114.99063939094 0.000002657043 -1114.99064503431 -0.000005643367 -1114.99108313003 -0.000438095724 -1114.99109151543 -0.000008385401 -1114.99109128055 0.000000234881 -1114.99109158400 -0.000000303453 -1114.99109159604 -0.000000012032 -1114.99109159777 -0.000000001736 -1114.99109159795 -0.000000000175 -1114.99109159799 -0.000000000047 -1114.99109159796 0.000000000030 -1114.99109160 13 1.109369012187e+03 -7.309559153043e+03 2.729845938867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775263 -18.766320 -18.733940 -14.021567 -13.966065 -9.948652 -9.942173 -9.937431 -9.934192 -9.932650 -9.931970 -9.930212 -9.926633 -9.901799 -9.901780 -9.900047 -9.899242 -9.897783 -9.897613 -9.895843 -9.890629 -9.890307 -9.877778 -9.875695 -9.875504 -0.951938 -0.930481 -0.922196 -0.858331 -0.820495 -0.759817 -0.731606 -0.706852 -0.691882 -0.686259 -0.665500 -0.660480 -0.635980 -0.620102 -0.605475 -0.584703 -0.572897 -0.565312 -0.543257 -0.537964 -0.523493 -0.508489 -0.499003 -0.472709 -0.469552 -0.451437 -0.441415 -0.432930 -0.425672 -0.421467 -0.409202 -0.408315 -0.401475 -0.396250 -0.392677 -0.387431 -0.384880 -0.379486 -0.374676 -0.372791 -0.368832 -0.363526 -0.358610 -0.357070 -0.351453 -0.343880 -0.342508 -0.333770 -0.323716 -0.319528 -0.313605 -0.311516 -0.301206 -0.292960 -0.291383 -0.286723 -0.284765 -0.283273 -0.281598 -0.278542 -0.266353 -0.256368 -0.255484 -0.253250 -0.228627 -0.208616 -0.195333 -0.193747 -0.162478 -0.142149 -0.024414 -0.010231 0.038540 0.063757 0.066891 0.082605 0.087729 0.094015 0.097688 0.101709 0.105508 0.107373 0.112501 0.116259 0.117276 0.120502 0.123183 0.124797 0.131880 0.134447 0.139288 0.142916 0.150120 0.152486 0.153683 0.155639 0.161555 0.162942 0.167901 0.169989 0.171565 0.176261 0.176534 0.177729 0.183313 0.187508 0.190138 0.191190 0.194079 0.195031 0.200274 0.205145 0.208491 0.208970 0.211178 0.213644 0.216830 0.219852 0.221080 0.225315 0.230004 0.233655 0.236935 0.241556 0.248611 0.250117 0.253502 0.262190 0.264175 0.275088 0.287143 0.288491 0.293556 0.299882 0.302426 0.305956 0.308968 0.311225 0.319847 0.321839 0.326162 0.328794 0.337761 0.338857 0.340728 0.347100 0.356619 0.360476 0.364430 0.368650 0.373818 0.377716 0.384219 0.391070 0.392129 0.402927 0.406179 0.410785 0.421953 0.427303 0.434713 0.440174 0.445889 0.449255 0.454273 0.458864 0.463932 0.469893 0.474943 0.481455 0.490877 0.502195 0.503826 0.515128 0.521826 0.526277 0.533349 0.548600 0.559971 0.567137 0.582155 0.586005 0.598435 0.606739 0.620417 0.636450 0.655188 0.666696 0.688570 0.714812 0.724909 0.744381 0.755079 0.790466 0.802709 0.812699 0.827505 0.835496 0.843240 0.848384 0.857543 0.866937 0.870145 0.882547 0.888663 0.900330 0.912326 0.920113 0.931105 0.939725 0.954497 0.959886 0.968313 0.976599 0.983551 0.986913 1.001765 1.008966 1.014852 1.021139 1.025233 1.034651 1.052537 1.061880 1.068468 1.086352 1.097403 1.102996 1.104608 1.114129 1.122207 1.124227 1.134031 1.142972 1.143474 1.159189 1.162227 1.164278 1.171484 1.173900 1.185132 1.194142 1.198935 1.207216 1.214640 1.230977 1.243306 1.249213 1.264622 1.282970 1.301405 1.317088 1.362182 1.369700 1.405373 1.429328 1.439866 1.457689 1.481222 1.569906 1.637091 1.743096 1.771967 1.843579 22.351246 22.483799 22.508705 22.525828 22.544764 22.575297 22.589360 22.595930 22.603662 22.614364 22.621185 22.655678 22.662831 22.668032 22.680711 22.692013 22.694373 22.721877 22.748989 22.836495 31.537558 31.572228 41.563900 41.577470 41.619521 29.117560 29.117776 29.115974 22.048837 22.049069 15.954820 15.954533 15.955125 15.958368 15.958255 15.956938 15.958557 15.957919 15.957552 15.952983 15.957014 15.958476 15.958449 15.957551 15.958104 15.952828 15.954086 15.958622 15.957723 15.957779 2.439041 2.603932 2.427593 1.784019 1.691082 1.628877 1.401427 1.432907 1.446879 1.588703 1.726341 1.446286 1.599064 1.541589 1.659343 1.709103 1.406022 1.511286 1.410376 1.540280 1.533588 1.256840 1.632298 1.191691 1.319543 1.536911 1.345049 1.487052 1.193600 1.107442 1.305377 1.191049 1.212843 1.261483 1.160592 1.182538 1.143916 1.199666 1.169641 1.209631 1.160780 1.269425 1.269279 1.285360 1.225325 1.258642 1.287695 1.388776 1.256677 1.316953 1.137959 1.513995 1.401361 1.350041 1.793546 1.520968 1.136045 1.373019 1.646317 1.595541 1.117204 1.437151 1.674957 1.719176 1.925431 2.124006 2.028613 1.739491 1.843508 1.667468 1.572420 1.801698 1.930221 1.903145 1.463406 1.171345 1.438130 1.198878 1.302098 1.310332 1.221354 1.201234 1.207732 1.169454 1.167628 1.146219 1.328208 1.428510 1.105586 1.291994 1.148594 1.311036 1.185755 1.413040 1.459176 1.304922 1.396410 1.153674 1.433238 1.293843 1.308197 1.421171 1.383443 1.351362 1.302681 1.505754 1.364918 1.206783 1.407497 1.522651 1.310168 1.535176 1.471796 1.436665 1.528759 1.312708 1.379847 1.454997 1.583850 1.617548 1.267522 1.613467 1.428399 1.243923 1.399000 1.534166 1.653615 1.438937 1.519134 1.426882 1.708500 1.571429 1.548572 1.606498 1.760243 1.464452 1.790023 1.529081 1.703250 1.816656 1.728890 1.959355 1.762976 1.719808 2.006798 1.718896 1.558364 1.739889 1.640061 1.921125 1.611733 1.878438 1.602599 1.931920 1.841412 2.079084 2.060203 2.125504 2.509275 2.058658 1.901408 1.999166 2.290967 2.277485 2.248420 2.254531 2.169914 2.238967 2.009259 2.161395 2.381134 1.821539 2.327104 2.312358 1.934113 1.877497 2.302390 1.842774 2.298372 1.981199 2.411682 2.052309 2.304299 2.762213 2.545045 1.988500 2.107545 2.436770 2.078570 1.886274 1.891245 2.464127 2.478708 2.342912 2.653583 2.499348 2.410849 2.599706 2.486918 2.619913 2.710660 2.774764 2.717245 2.925159 2.715735 2.678610 2.872794 2.813371 2.853480 2.875983 2.828172 2.777165 2.882899 2.830066 2.941204 2.866451 2.900763 2.902172 2.820710 2.928166 2.871683 3.028108 2.688803 2.847988 2.693579 2.689541 2.641768 2.653412 2.622240 2.672023 2.621783 2.707026 2.688063 2.680683 2.769189 2.741108 2.717600 2.740725 2.794600 2.790948 2.758186 2.783445 2.852820 2.816091 2.768306 2.729120 2.923261 2.781334 2.956968 2.983066 2.809604 2.962373 2.816032 2.770676 2.896100 2.928789 3.081163 2.923816 2.890566 4.136569 3.985786 5.410935 5.373574 5.335906 57.406417 57.411298 57.412267 57.391481 57.392690 57.411416 57.402669 57.410432 57.413105 57.409910 57.398446 57.396516 57.392140 57.371195 57.385947 57.389441 57.382950 57.397342 57.398441 57.387752 80.071686 80.072744 105.842161 105.840815 105.841043 1.109369012187D+03 PT25609.600S Sun Dec 3 17:51:37 2017 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|57 H 1S|2S 1.13222 0.85952 0.93751 0.89762 1.20463 1.07230 1.20228 0.41303 0.25891 0.44871 1.13225 0.85942 0.93972 0.88941 1.06367 1.19221 1.20329 0.23909 0.38662 0.36803 1.13227 0.85945 0.93580 0.91440 1.21686 1.10205 1.13431 0.36540 0.26173 0.39492 1.15948 0.83082 0.82607 0.80171 1.03984 0.95398 0.99021 0.25672 0.18069 0.16801 1.15956 0.83069 0.84167 0.78725 0.88761 1.14345 0.93237 0.07590 0.31494 0.10292 1.17434 0.81419 0.73022 0.63148 0.88845 0.94124 0.79651 0.12544 0.16840 0.08527 1.17435 0.81420 0.73187 0.62527 0.90182 0.81555 0.90578 0.12191 0.07868 0.18045 1.17436 0.81420 0.73221 0.62399 0.80228 0.93204 0.88826 0.04746 0.20620 0.13833 1.17434 0.81418 0.73070 0.63159 0.92878 0.85778 0.84176 0.15686 0.14850 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|57 H 1S|2S 1.13230 0.85942 0.94181 0.91182 1.18862 1.06358 1.19955 0.41637 0.23851 0.47088 1.13233 0.85942 0.93948 0.91699 1.08612 1.31760 1.02100 0.31895 0.45848 0.25090 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0.26442 0.51190 0.27426 0.51326 0.28520 0.51305 0.29643 0.51500 0.26463 0.51218 0.28587 0.51420 0.29927 0.51409 0.29826 0.51233 0.28671 0.51593 0.27571 0.51313 0.30014 0.51085 0.25166 0.50965 0.23953 0.51209 0.25941 0.51205 0.30638 0.51226 0.22576 0.43284 0.16471 0.50800 0.22639 0.51453 0.26178 0.51325 0.27287 0.51451 0.26190 0.51279 0.26743 0.51089 0.24544 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 57 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.422878 -0.301263 -0.311213 -0.243470 -0.068789 -0.350453 -0.344890 -0.354570 -0.354863 -0.406472 -0.401767 -0.396124 -0.393660 -0.396703 -0.397457 -0.489567 -0.507977 0.203110 0.468747 -0.086417 -0.026908 -0.588263 0.216972 -0.531543 -0.527491 0.197499 0.252894 0.224121 0.194496 0.216094 0.157859 0.155641 0.235843 0.203192 0.224771 0.213843 0.201542 0.190526 0.220369 0.201951 0.186536 0.187650 0.200959 0.208366 0.186734 0.237490 0.250822 0.228499 0.181565 0.261975 0.402444 0.265610 0.223692 0.213880 0.223596 0.219779 0.243670 0.00000 6.16658703e-01 1.26157992e+00 3.12905436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5674 3.2066 0.7953 3.6567 -144.0240 -134.5844 -150.8927 1.5698 0.7765 1.7900 -0.8569 8.5826 -7.7257 1.5698 0.7765 1.7900 56.8272 27.2610 -13.4886 22.2170 -30.1462 6.8222 20.4429 7.0924 -30.6364 2.7642 -6489.0646 -5947.5492 -1275.7231 -437.1627 191.4395 -322.4750 391.8963 85.6477 406.0587 -2037.3565 -1275.8623 -1237.3919 153.7862 -15.1443 -71.5475 0 -1114.9910916 1.856E-9 2.964E-5 -0.6371006,6.3809716,-5.7438711,1.1671273,0.5773229,1.3308293 C01 [X(C20H32N2O3)] 0.6166587 1.2615799 0.3129054 @ -0.000071357 -0.000056515 -0.000050433 0.000091861 0.000021420 0.000018425 -0.000042297 -0.000057350 -0.000033190 0.000065802 0.000034189 -0.000035358 -0.000030629 0.000004563 0.000039140 -0.000039196 0.000003794 0.000065206 -0.000017674 -0.000016026 0.000004967 -0.000033362 0.000008335 -0.000033177 0.000018149 -0.000007304 0.000010017 -0.000011606 -0.000012776 0.000004454 -0.000015231 0.000007128 -0.000001702 0.000004365 0.000008663 0.000011863 0.000004511 -0.000005605 -0.000016602 0.000016642 0.000000581 -0.000001711 0.000001830 -0.000019257 -0.000001195 -0.000030409 -0.000011667 0.000022260 0.000061319 -0.000004681 -0.000066960 -0.000086504 -0.000009852 -0.000047695 0.000008239 -0.000075925 0.000028706 0.000069859 0.000030995 0.000062551 -0.000034517 -0.000051003 0.000072064 -0.000060726 -0.000022247 -0.000010848 0.000080234 0.000125413 0.000006998 -0.000035282 0.000015385 -0.000112699 0.000068673 0.000010361 -0.000014480 0.000002064 -0.000000671 -0.000007821 0.000002744 -0.000001946 -0.000000642 -0.000000773 0.000007549 0.000004210 -0.000002349 0.000004185 0.000008002 0.000003507 -0.000001815 0.000002333 0.000006881 -0.000002096 0.000005678 0.000003419 -0.000003887 -0.000011531 0.000018739 -0.000007442 -0.000003488 -0.000002761 -0.000001035 0.000005501 -0.000001139 0.000000828 0.000005676 -0.000002766 -0.000002726 0.000007163 -0.000002590 0.000000721 0.000011294 -0.000008166 -0.000003154 0.000005993 -0.000008554 -0.000003600 0.000000365 0.000004196 -0.000008068 -0.000008527 -0.000004555 -0.000008311 0.000000768 -0.000001976 -0.000010617 -0.000009252 -0.000000909 -0.000004312 -0.000007443 0.000003626 -0.000004545 -0.000002980 -0.000001713 -0.000007038 -0.000006182 0.000017122 0.000012595 0.000001272 0.000008371 -0.000006215 0.000003379 0.000001409 0.000003662 -0.000002493 -0.000004780 0.000020765 0.000020389 0.000005022 0.000002896 -0.000000649 0.000027129 0.000073442 -0.000015537 0.000002227 -0.000005228 0.000025212 0.000002700 0.000008371 0.000023856 -0.000013191 -0.000002024 0.000017686 -0.000015295 0.000009667 0.000013354 -0.000008173 0.000011328 0.000008276 -0.000012156 0.000008097 -0.000014465 316.2255999999998 AuxInfo=1/0/N:25,24,15,12,13,14,10,11,8,9,6,7,22,17,16,19,18,23,20,21,5,4,1,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s4;s5;s16;s17;s1s18s19;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s1;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000223283 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H32N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:25,24,15,12,13,14,10,11,8,9,6,7,22,17,16,19,18,23,20,21,5,4,1,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s4;s5;s16;s17;s1s18s19;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s1;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2271.inp" -scrdir="/scratch/" chk=000223283-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223283 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000402 0.000086 0.092790 0.022910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.510524e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2355.3531130703 314 728 314 95 95 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 57 57 57 1.00e+00 60 F C20H32N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:25,24,15,12,13,14,10,11,8,9,6,7,22,17,16,19,18,23,20,21,5,4,1,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s4;s5;s16;s17;s1s18s19;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s1;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2014134 0.1732928 0.1068155 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= 23005 NPrTT= 115102 LenC2= 19681 LenP2D= 59427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.21D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 303 303 303 303 303 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.56651760747 -1114.65674003198 -0.090222424515 -1114.92484171256 -0.268101680581 -1114.92833641760 -0.003494705032 -1114.98859929888 -0.060262881289 -1114.99014652797 -0.001547229083 -1114.99040501566 -0.000258487692 -1114.99046132557 -0.000056309905 -1114.99046527443 -0.000003948866 -1114.99103524264 -0.000569968211 -1114.99104450191 -0.000009259271 -1114.99104351616 0.000000985753 -1114.99104468479 -0.000001168626 -1114.99104471232 -0.000000027529 -1114.99104471309 -0.000000000776 -1114.99104471337 -0.000000000277 -1114.99104471330 0.000000000065 -1114.99104471 17 1.109369224980e+03 -7.309559479300e+03 2.729846096537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 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= 730000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 3.69D+02 1.08D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.38D+02 3.27D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 2.85D-01 4.21D-02. 171 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 1.23D-04 6.38D-04. 83 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 8.75D-09 5.34D-06. 4 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 7.74D-13 8.85D-08. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 9.66D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 773 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.309 -7.853 275.269 -10.889 9.688 188.849 431.753 -7.165 450.770 -38.081 43.199 325.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11246.900S Sun Dec 3 18:38:44 2017 -18.77525 -18.76632 -18.73393 -14.02155 -13.96606 -9.94866 -9.94219 -9.93744 -9.93419 -9.93264 -9.93197 -9.93022 -9.92661 -9.90179 -9.90178 -9.90005 -9.89923 -9.89779 -9.89759 -9.89585 -9.89063 -9.89031 -9.87778 -9.87570 -9.87551 -0.95193 -0.93048 -0.92219 -0.85832 -0.82050 -0.75982 -0.73160 -0.70686 -0.69188 -0.68626 -0.66550 -0.66048 -0.63598 -0.62010 -0.60548 -0.58470 -0.57289 -0.56531 -0.54325 -0.53796 -0.52349 -0.50848 -0.49900 -0.47271 -0.46954 -0.45143 -0.44140 -0.43293 -0.42567 -0.42149 -0.40920 -0.40831 -0.40147 -0.39625 -0.39268 -0.38743 -0.38488 -0.37949 -0.37468 -0.37279 -0.36883 -0.36353 -0.35861 -0.35708 -0.35145 -0.34388 -0.34251 -0.33377 -0.32371 -0.31953 -0.31361 -0.31152 -0.30121 -0.29296 -0.29138 -0.28672 -0.28476 -0.28327 -0.28160 -0.27854 -0.26635 -0.25637 -0.25548 -0.25325 -0.22862 -0.20862 -0.19533 -0.19374 -0.16248 -0.14214 -0.02441 -0.01024 0.03854 0.06376 0.06691 0.08262 0.08772 0.09402 0.09769 0.10170 0.10551 0.10737 0.11251 0.11626 0.11728 0.12051 0.12318 0.12480 0.13189 0.13445 0.13929 0.14291 0.15010 0.15249 0.15368 0.15564 0.16156 0.16294 0.16790 0.16999 0.17156 0.17626 0.17654 0.17773 0.18331 0.18751 0.19014 0.19119 0.19409 0.19502 0.20028 0.20515 0.20849 0.20897 0.21118 0.21365 0.21682 0.21985 0.22108 0.22532 0.23001 0.23366 0.23694 0.24156 0.24862 0.25012 0.25350 0.26217 0.26418 0.27509 0.28715 0.28849 0.29356 0.29989 0.30243 0.30596 0.30897 0.31123 0.31982 0.32184 0.32610 0.32880 0.33779 0.33886 0.34075 0.34711 0.35664 0.36048 0.36442 0.36866 0.37386 0.37773 0.38422 0.39109 0.39209 0.40291 0.40616 0.41079 0.42196 0.42728 0.43473 0.44019 0.44588 0.44921 0.45428 0.45887 0.46393 0.46988 0.47492 0.48145 0.49087 0.50217 0.50383 0.51513 0.52183 0.52627 0.53336 0.54860 0.56000 0.56715 0.58215 0.58601 0.59847 0.60674 0.62041 0.63648 0.65521 0.66670 0.68856 0.71480 0.72490 0.74443 0.75508 0.79048 0.80270 0.81271 0.82752 0.83553 0.84323 0.84833 0.85756 0.86695 0.87012 0.88256 0.88867 0.90034 0.91232 0.92013 0.93110 0.93972 0.95451 0.95989 0.96831 0.97661 0.98355 0.98690 1.00178 1.00898 1.01483 1.02112 1.02523 1.03465 1.05253 1.06187 1.06846 1.08635 1.09741 1.10301 1.10461 1.11413 1.12221 1.12423 1.13404 1.14298 1.14348 1.15919 1.16222 1.16426 1.17150 1.17396 1.18513 1.19413 1.19896 1.20723 1.21465 1.23098 1.24331 1.24922 1.26464 1.28299 1.30140 1.31711 1.36217 1.36970 1.40537 1.42934 1.43988 1.45767 1.48123 1.56990 1.63710 1.74311 1.77198 1.84359 22.35124 22.48382 22.50870 22.52583 22.54477 22.57531 22.58937 22.59593 22.60365 22.61437 22.62118 22.65569 22.66284 22.66805 22.68071 22.69201 22.69437 22.72187 22.74899 22.83649 31.53757 31.57223 41.56390 41.57747 41.61953 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 57 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.422920 -0.301281 -0.311173 -0.243354 -0.068968 -0.350189 -0.344769 -0.354501 -0.354761 -0.406543 -0.401869 -0.395966 -0.393659 -0.396702 -0.397447 -0.489631 -0.507974 0.203082 0.468552 -0.085911 -0.026950 -0.588345 0.216795 -0.531528 -0.527547 0.197403 0.252870 0.224095 0.194429 0.216065 0.157840 0.155706 0.235810 0.203174 0.224721 0.213824 0.201550 0.190461 0.220343 0.201975 0.186526 0.187643 0.200969 0.208356 0.186753 0.237496 0.250817 0.228508 0.181551 0.261998 0.402396 0.265636 0.223687 0.213870 0.223621 0.219785 0.243677 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.020524 -0.301281 -0.311173 -0.243354 -0.068968 0.100084 0.073756 0.019405 0.036756 0.021352 0.013505 0.014837 -0.005159 -0.008090 -0.002338 -0.001318 -0.097915 0.203082 0.468552 -0.085911 -0.026950 -0.326347 0.216795 0.171664 0.159537 0.00000 -1.17604977e+00 -6.46903151e-01 5.17850702e-01 2.65308749e+02 -7.85294045e+00 2.75268514e+02 -1.08886897e+01 9.68800431e+00 1.88848511e+02 -17.6515 -3.8159 -0.0002 0.0001 0.0003 8.6093 12.7877 22.4979 37.2235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.8947 21.9449 37.2057 42.5269 51.9992 61.2276 71.1189 91.6427 99.1370 116.8733 142.8241 153.5793 157.5248 165.8884 184.3408 209.1417 219.6297 229.8185 244.7355 256.0662 267.9604 276.7580 297.1636 311.9151 321.1556 335.0030 367.8984 372.0024 374.5769 413.3988 430.6574 447.3635 450.5466 453.5849 466.0721 472.9510 505.2401 546.3204 558.7660 574.3394 610.7234 659.0964 690.7543 708.6804 748.1108 761.3688 785.6310 803.3151 803.9028 821.6460 850.6851 853.0075 854.1046 856.7154 896.1001 899.7153 903.3313 919.8673 954.9886 956.3491 960.9403 969.2764 980.4335 986.4294 998.0854 1013.7992 1043.0756 1049.3452 1070.2555 1075.8139 1081.6716 1092.0108 1093.5855 1113.7482 1115.3873 1115.5285 1124.0671 1127.9211 1145.8126 1146.7356 1150.3375 1151.3916 1154.0663 1184.8066 1186.3099 1194.2251 1202.0665 1231.9201 1250.5462 1253.3766 1263.4909 1264.2583 1273.7269 1274.4707 1285.1580 1296.1452 1315.0537 1319.8736 1326.6807 1334.1407 1335.5991 1338.0315 1344.9757 1345.8854 1348.0353 1354.2900 1359.4069 1365.5992 1372.2266 1393.0817 1407.5202 1419.9325 1439.4301 1447.6198 1449.7067 1452.8056 1455.7566 1456.0137 1457.5222 1458.8441 1460.2840 1463.5721 1463.9432 1466.1825 1468.5801 1470.7249 1474.9967 1476.4974 1477.6409 1489.3981 1518.3878 1601.2565 1620.5243 2290.2984 2790.6178 2805.2146 2844.6655 2899.0644 2906.9197 2960.4817 2962.1745 2962.8939 2967.4334 2971.3141 2981.7479 2982.1336 2987.0588 2991.5763 3012.9092 3024.6845 3028.2057 3034.5610 3034.5736 3040.4490 3041.4953 3045.3915 3048.8391 3050.7235 3051.0331 3055.4396 3059.0078 3068.1439 3109.2258 3116.9199 3136.0253 2.9826 3.8905 3.5697 3.9600 3.6106 3.0941 3.3910 3.6806 2.7567 3.2364 2.6548 2.2988 1.3972 1.3571 2.6267 3.9529 2.7210 2.2936 2.0808 2.8498 2.8305 4.6346 2.3792 5.2954 1.9923 2.2666 2.2419 3.5324 2.7520 4.5157 3.0275 3.0416 2.6080 3.0931 4.8713 3.3118 5.0120 2.2972 2.1172 2.9294 4.6639 4.1803 6.3290 5.8922 4.1015 3.7370 4.1798 1.5044 1.5189 4.6272 2.7621 2.0932 1.7114 1.4728 2.1043 2.5653 1.7302 4.6098 1.4347 1.3533 2.5372 3.1604 2.4299 2.1785 2.6588 3.2187 2.2280 2.2272 1.5788 2.7879 1.6729 2.5327 2.4231 1.2450 2.1279 1.3780 2.3885 1.1313 1.6465 2.0264 1.6922 1.3906 1.4433 1.3171 1.2538 1.2698 1.7236 3.7500 1.4900 1.3364 1.2396 1.2463 1.2613 1.4500 1.3905 1.4130 4.3325 1.4239 1.2966 1.4030 1.4575 1.5124 1.4211 1.5220 2.5905 1.4766 1.4360 1.4729 1.5963 1.4906 2.9981 1.2854 1.3696 1.1018 1.5803 1.1414 1.0720 1.0879 1.0706 1.1211 1.2220 1.1600 1.0904 1.1313 1.0970 1.0883 1.0981 1.0860 1.1030 1.0541 1.7455 7.2229 2.7583 1.0720 1.0716 1.0706 1.0706 1.0696 1.0691 1.0572 1.0313 1.0614 1.0324 1.0635 1.0597 1.0627 1.0619 1.0616 1.1032 1.0900 1.0917 1.0887 1.0913 1.0954 1.1033 1.0868 1.0995 1.0956 1.1031 1.1042 1.1035 1.1012 1.1020 1.1037 1.0916 0.0002 0.0011 0.0029 0.0042 0.0058 0.0068 0.0101 0.0182 0.0160 0.0260 0.0319 0.0319 0.0204 0.0220 0.0526 0.1019 0.0773 0.0714 0.0734 0.1101 0.1197 0.2092 0.1238 0.3035 0.1211 0.1499 0.1788 0.2880 0.2275 0.4547 0.3308 0.3586 0.3119 0.3749 0.6234 0.4365 0.7538 0.4040 0.3895 0.5693 1.0249 1.0699 1.7792 1.7435 1.3524 1.2763 1.5200 0.5720 0.5783 1.8405 1.1777 0.8974 0.7356 0.6369 0.9956 1.2235 0.8319 2.2982 0.7709 0.7293 1.3804 1.7494 1.3762 1.2489 1.5605 1.9491 1.4282 1.4450 1.0655 1.9011 1.1532 1.7795 1.7074 0.9099 1.5598 1.0103 1.7781 0.8479 1.2737 1.5700 1.3193 1.0861 1.1326 1.0894 1.0397 1.0670 1.4674 3.3531 1.3729 1.2370 1.1659 1.1737 1.2056 1.3876 1.3531 1.3986 4.4145 1.4614 1.3445 1.4713 1.5318 1.5954 1.5146 1.6243 2.7735 1.5957 1.5635 1.6184 1.7710 1.7044 3.4996 1.5269 1.6720 1.3604 1.9569 1.4194 1.3385 1.3589 1.3400 1.4058 1.5353 1.4640 1.3768 1.4329 1.3940 1.3870 1.4076 1.3949 1.4190 1.3777 2.3710 10.9116 4.2679 3.3130 4.9166 4.9636 5.1046 5.2965 5.3225 5.4591 5.3315 5.4901 5.3563 5.5321 5.5512 5.5681 5.5822 5.5979 5.9006 5.8756 5.8981 5.9068 5.9212 5.9662 6.0134 5.9387 6.0218 6.0078 6.0501 6.0736 6.0841 6.1077 6.2766 6.3178 6.3249 0.2398 0.5072 0.1553 1.1128 1.0929 0.1977 1.0139 2.7219 5.3511 2.1460 3.9110 1.7332 1.3292 0.6128 8.2847 5.9153 0.5931 3.5260 0.8001 2.8862 1.0099 6.0837 0.7377 8.2692 9.9738 4.1401 4.6199 3.7953 2.1007 0.2093 18.5889 2.0808 15.6202 0.4110 4.5016 7.4681 8.9464 0.3856 3.2035 1.6014 21.9262 9.4559 1.2740 12.0515 3.8132 47.3795 4.5830 0.1214 0.7350 16.6114 16.6425 0.9950 11.8426 4.0635 3.4739 13.2106 6.1339 40.3445 10.9251 0.5824 51.7564 40.5201 52.1666 14.2365 67.1646 58.8408 13.1371 20.1349 3.2891 28.5310 24.5757 7.7769 34.6429 3.8527 5.0336 6.5300 2.7027 18.4254 9.2564 17.9511 16.7727 0.5421 1.5374 24.6579 7.1318 16.6823 18.5693 73.4496 21.3819 6.6015 1.2016 4.8878 26.8870 35.6778 7.6589 11.6573 28.3381 16.9153 23.9029 0.1667 24.6368 9.0749 0.1797 0.6255 33.4243 2.7888 7.0494 22.4056 7.9961 1.3095 57.3242 13.9462 59.2943 10.4921 69.1759 26.8270 10.4656 13.3780 4.4039 6.0220 36.0620 28.7450 6.5966 27.9359 9.5259 11.4974 7.5328 1.3926 21.4912 15.1920 52.2293 57.3270 138.1418 1681.6692 53.1880 154.9119 162.6314 27.9008 61.6102 24.4822 97.8106 41.2039 67.5708 42.0038 45.9230 24.2807 25.3894 21.3920 9.2792 60.2402 68.9796 5.4775 56.7688 56.7861 19.0495 11.9813 33.3156 3.7724 103.9012 31.8814 71.9669 30.0414 34.0058 22.1979 6.6322 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.02 0.01 0.00 0.00 0.02 0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.03 0.03 -0.03 -0.03 -0.01 -0.03 0.01 -0.04 -0.08 -0.11 0.07 0.12 0.10 -0.10 -0.04 -0.04 -0.03 -0.03 0.00 -0.05 -0.05 -0.02 -0.05 -0.07 -0.02 0.13 0.15 0.19 -0.05 0.06 0.07 -0.02 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 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