Gaussian 09 GINC-KIMIK2133 CBGUSER 000066663 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13134.inp" -scrdir="/scratch/" chk=000066663.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 4 6 7 5 8 9 12 14 13 15 21 25 26 22 27 28 23 29 30 24 31 32 16 17 19 16 18 20 17 33 18 34 19 35 20 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.24 1.4104 1.4495 1.4494 1.4103 1.4494 1.4494 1.395 1.3949 1.3949 1.3948 1.5147 1.0959 1.0983 1.5149 1.096 1.0983 1.5147 1.096 1.0983 1.5147 1.0961 1.0983 1.4942 1.3754 1.3752 1.4543 1.395 1.3947 1.3949 1.0842 1.395 1.0841 1.3949 1.0842 1.395 1.0842 1.0855 1.0871 1.0844 1.0871 1.0956 1.0935 1.0947 1.0955 1.0935 1.0947 1.0956 1.0936 1.0947 1.0956 1.0936 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 8 2 2 12 3 3 13 2 2 2 21 21 25 2 2 2 22 22 27 3 3 3 23 23 29 3 3 3 24 24 31 16 16 17 16 16 18 4 4 17 5 5 18 4 4 19 5 5 20 1 1 10 10 10 12 11 11 13 10 10 14 11 11 15 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 47 47 48 9 9 9 50 50 51 2 2 2 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 7 7 8 9 9 12 14 14 13 15 15 21 25 26 25 26 26 22 27 28 27 28 28 23 29 30 29 30 30 24 31 32 31 32 32 17 19 19 18 20 20 17 33 33 18 34 34 19 35 35 20 36 36 10 11 11 12 37 37 13 38 38 14 39 39 15 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 120.4184 120.4223 119.1562 120.4251 120.4187 119.1532 120.0022 120.0039 119.9939 119.9926 120.0051 120.0023 111.4917 112.5915 109.2958 111.6541 107.6296 103.7536 111.4875 112.5427 109.3543 111.6372 107.6051 103.796 111.4907 112.596 109.3028 111.6469 107.6245 103.7555 111.4967 112.5353 109.3573 111.6313 107.6133 103.7887 118.553 118.5591 122.8879 119.9935 120.002 120.0045 119.9994 123.6721 116.3285 119.9917 123.6913 116.317 120.0053 123.6507 116.344 120.0049 123.6866 116.3086 117.3166 120.2728 122.4106 118.557 122.7194 118.7236 119.9999 120.5749 119.4252 118.5565 123.5117 117.9318 119.9967 120.5791 119.4242 110.8459 112.6271 110.1607 107.4084 107.8243 107.7913 110.8201 112.6956 110.1544 107.3781 107.8246 107.7821 110.8497 112.6236 110.1655 107.3989 107.8327 107.7872 110.8102 112.6956 110.1633 107.3828 107.8224 107.7807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 17 17 19 19 16 16 19 19 16 16 17 17 18 18 20 20 16 16 20 20 16 16 18 18 4 4 33 33 5 5 34 34 4 4 35 35 5 5 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 14 12 14 21 25 26 21 25 26 22 27 28 22 27 28 13 15 13 15 23 29 30 23 29 30 24 31 32 24 31 32 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 1 11 1 11 12 37 12 37 14 39 14 39 1 10 1 10 13 38 13 38 15 40 15 40 10 37 10 37 11 38 11 38 10 39 10 39 11 40 11 40 -0.6507 179.3497 179.9961 -0.0035 -81.6091 44.7871 159.5277 97.7522 -135.8516 -21.111 -81.6097 44.7217 159.5223 99.029 -134.6396 -19.839 -0.6466 179.3527 179.9886 -0.0121 -81.6151 44.7743 159.524 97.7577 -135.8529 -21.1032 -81.6015 44.7235 159.5127 99.0257 -134.6494 -19.8601 -179.9969 0.0204 0.0027 -179.98 -179.9927 -0.0349 0.0078 179.9656 179.9939 0.022 -0.0053 -179.9773 -179.9877 -0.0346 0.0116 179.9646 -58.3883 61.9793 -177.6449 174.7033 -64.929 55.4468 61.4639 -178.1684 -57.7926 -58.522 61.8357 -177.7586 174.6514 -64.991 55.4148 61.3841 -178.2583 -57.8525 -58.3754 61.9804 -177.648 174.7166 -64.9276 55.4441 61.4816 -178.1626 -57.7909 -58.5329 61.8237 -177.7662 174.6478 -64.9956 55.4145 61.3875 -178.2559 -57.8458 0.0458 -179.9638 -179.9808 0.0096 179.9738 -0.0371 0.0016 179.9907 -179.9635 0.0247 0.0087 179.9969 90.0179 -89.9722 -90.0137 89.9961 179.9659 -0.0393 -0.0024 179.9924 -179.9597 0.0334 0.0086 -179.9983 -0.0073 -179.9969 179.9766 -0.013 0.0007 -179.9941 179.9747 -0.0201 -0.0133 179.9979 -179.974 0.0371 -0.0132 179.9936 -179.9697 0.0372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 15795 LenP2D= 48198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.48D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00389 0.00542 0.00572 0.00575 0.00588 0.00723 0.01052 0.01077 0.01133 0.01178 0.01489 0.01690 0.01892 0.01945 0.02017 0.02045 0.02098 0.02134 0.02150 0.02159 0.02163 0.02165 0.02171 0.02185 0.02204 0.02243 0.02271 0.02294 0.02356 0.02543 0.03106 0.04178 0.04198 0.04223 0.04600 0.04921 0.05514 0.05534 0.05562 0.05613 0.05664 0.05676 0.05682 0.05693 0.05704 0.05715 0.05722 0.05739 0.09697 0.09727 0.09742 0.09947 0.12951 0.13007 0.13041 0.13161 0.14116 0.15632 0.15825 0.15944 0.15975 0.15991 0.15994 0.16000 0.16001 0.16001 0.16004 0.16006 0.16014 0.16023 0.16029 0.16047 0.16086 0.16093 0.16129 0.16306 0.21626 0.21886 0.21954 0.22014 0.22031 0.22231 0.22886 0.23108 0.23656 0.23838 0.24423 0.24770 0.24835 0.25004 0.25028 0.25203 0.25940 0.28614 0.29949 0.30821 0.30895 0.30932 0.31852 0.33387 0.33851 0.33860 0.33880 0.33983 0.34081 0.34106 0.34144 0.34174 0.34181 0.34192 0.34241 0.34275 0.34276 0.34278 0.34386 0.34395 0.34407 0.34446 0.34796 0.34935 0.35142 0.35219 0.35319 0.35354 0.35498 0.35501 0.35675 0.36404 0.37490 0.38219 0.38350 0.39517 0.39645 0.41257 0.42301 0.42986 0.43091 0.43426 0.44086 0.44702 0.46106 0.46497 0.46782 0.47274 0.48872 0.48980 0.50236 0.54183 0.84983 RFO step: Lambda=-2.76863984D-07. 1 2 3 0.00167374 0.00000143 0.00000000 0.00000075 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.42173 2.64238 2.79209 2.79027 2.64276 2.79044 2.79167 2.71474 2.71007 2.70990 2.71439 2.92377 2.08903 2.09091 2.92416 2.08926 2.09133 2.92459 2.08945 2.09120 2.92388 2.08892 2.09116 2.82369 2.68846 2.68796 2.82454 2.68785 2.68846 2.64599 2.06685 2.65441 2.06665 2.65435 2.06677 2.64611 2.06679 2.07019 2.06979 2.06989 2.07013 2.08848 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2.07150 2.12771 2.05545 2.10002 1.93437 1.93707 1.92972 1.88233 1.88683 1.89182 1.93359 1.93991 1.92971 1.88101 1.88622 1.89159 1.93263 1.93806 1.93058 1.88120 1.88714 1.89252 1.93376 1.93823 1.92958 1.88198 1.88688 1.89169 0.08729 -3.04724 -3.05014 0.09852 -1.50296 0.65684 2.66264 1.63468 -2.48871 -0.48291 -1.53139 0.62827 2.63452 1.61416 -2.50937 -0.50311 0.09240 -3.05809 -3.04272 0.08997 -1.51541 0.64351 2.65026 1.62003 -2.50423 -0.49748 -1.51407 0.64523 2.65117 1.63368 -2.49020 -0.48427 -3.13950 0.01429 -0.00466 -3.13406 -3.12027 0.05052 0.02809 -3.08431 -3.12830 0.04318 0.02181 -3.08989 -3.13262 0.01941 0.00046 -3.13069 -1.04617 1.04500 -3.13817 3.08416 -1.10786 0.99216 1.05465 -3.13737 -1.03735 -1.03814 1.05272 -3.12886 3.09281 -1.09952 1.00209 1.06386 -3.12847 -1.02686 -1.03858 1.05067 -3.13039 3.09288 -1.10106 1.00107 1.06327 -3.13067 -1.02854 -1.04081 1.05027 -3.13238 3.08976 -1.10234 0.99819 1.06116 -3.13093 -1.03040 -0.41458 2.72642 2.64963 -0.49257 3.10493 -0.04035 0.03542 -3.10987 -3.07679 0.00976 -0.01159 3.07496 2.65346 -0.48753 -0.41017 2.73202 -3.07427 0.01232 -0.00964 3.07696 3.10127 -0.04302 0.03230 -3.11199 -0.02760 3.11777 3.10201 -0.03580 -0.01737 -3.10445 3.09490 0.00782 -0.02020 -3.10723 3.09275 0.00571 -0.02809 3.11626 3.10324 -0.03559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000023 0.007575 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.679385e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 4 6 7 5 8 9 12 14 13 15 21 25 26 22 27 28 23 29 30 24 31 32 16 17 19 16 18 20 17 33 18 34 19 35 20 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.2815 1.3983 1.4775 1.4765 1.3985 1.4766 1.4773 1.4366 1.4341 1.434 1.4364 1.5472 1.1055 1.1065 1.5474 1.1056 1.1067 1.5476 1.1057 1.1066 1.5472 1.1054 1.1066 1.4942 1.4227 1.4224 1.4947 1.4223 1.4227 1.4002 1.0937 1.4047 1.0936 1.4046 1.0937 1.4003 1.0937 1.0955 1.0953 1.0953 1.0955 1.1052 1.1035 1.106 1.1052 1.1038 1.1061 1.1051 1.1036 1.106 1.1052 1.1037 1.106 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 4 4 6 5 5 8 2 2 12 3 3 13 2 2 2 21 21 25 2 2 2 22 22 27 3 3 3 23 23 29 3 3 3 24 24 31 16 16 17 16 16 18 4 4 17 5 5 18 4 4 19 5 5 20 1 1 10 10 10 12 11 11 13 10 10 14 11 11 15 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 47 47 48 9 9 9 50 50 51 2 2 2 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 7 7 8 9 9 12 14 14 13 15 15 21 25 26 25 26 26 22 27 28 27 28 28 23 29 30 29 30 30 24 31 32 31 32 32 17 19 19 18 20 20 17 33 33 18 34 34 19 35 35 20 36 36 10 11 11 12 37 37 13 38 38 14 39 39 15 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 121.7052 121.7286 116.566 121.6913 121.7214 116.5868 121.4543 121.5439 117.0007 121.5211 121.456 117.0209 113.5489 109.5328 107.6999 110.2782 109.4128 106.0659 113.6557 109.4704 107.7472 110.2458 109.3243 106.0914 113.5471 109.4907 107.7787 110.2495 109.3764 106.1012 113.5689 109.5301 107.7608 110.2398 109.3961 106.042 118.609 124.0463 117.2037 124.0421 118.5991 117.2169 121.0316 120.4007 118.5642 121.1546 120.3801 118.4435 121.166 120.3761 118.4377 121.0313 120.3613 118.6048 119.6443 119.6266 120.7292 121.9147 117.7695 120.3155 121.6423 119.603 118.6817 121.6424 119.5906 118.6944 121.9013 117.7743 120.3242 110.818 110.9978 110.5635 107.8482 108.1115 108.3932 110.7844 111.1463 110.565 107.7784 108.0726 108.3793 110.7173 111.0442 110.6233 107.7842 108.1288 108.4335 110.7892 111.0515 110.5623 107.828 108.1083 108.3916 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 17 17 19 19 16 16 19 19 16 16 17 17 18 18 20 20 16 16 20 20 16 16 18 18 4 4 33 33 5 5 34 34 4 4 35 35 5 5 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 14 12 14 21 25 26 21 25 26 22 27 28 22 27 28 13 15 13 15 23 29 30 23 29 30 24 31 32 24 31 32 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 1 11 1 11 12 37 12 37 14 39 14 39 1 10 1 10 13 38 13 38 15 40 15 40 10 37 10 37 11 38 11 38 10 39 10 39 11 40 11 4.9298 -174.6664 -174.8987 5.5051 -86.0875 37.6759 152.6022 93.7495 -142.4871 -27.5608 -87.6458 36.1045 151.0542 92.5173 -143.7324 -28.7827 5.3934 -175.1414 -174.3345 5.1307 -86.8928 36.7999 151.7886 92.8483 -143.459 -28.4703 -86.7807 36.9448 151.8744 93.4782 -142.7962 -27.8667 -179.862 0.8289 -0.2482 -179.5573 -178.7931 2.8663 1.5935 -176.7471 -179.254 2.4737 1.2582 -177.0142 -179.468 1.1337 0.0202 -179.378 -59.9351 59.8776 -179.7931 176.7084 -63.479 56.8503 60.4117 -179.7757 -59.4464 -59.4765 60.3239 -179.2651 177.1956 -63.0039 57.4071 60.9385 -179.2611 -58.85 -59.3887 60.3076 -179.2419 177.3331 -62.9706 57.48 61.0315 -179.2722 -58.8217 -59.5613 60.2421 -179.3959 177.1004 -63.0961 57.2659 60.8645 -179.332 -58.9701 -23.7809 156.2004 151.7739 -28.2448 177.8761 -2.3311 2.0169 -178.1904 -176.2608 0.5989 -0.6485 176.2112 152.0951 -27.8862 -23.4466 156.5722 -176.1518 0.6995 -0.5534 176.2979 177.7001 -2.4502 1.8538 -178.2966 -1.5866 178.6259 177.7349 -2.0526 -1.0002 -177.8796 177.3048 0.4254 -1.1589 -178.0459 177.2131 0.3261 -1.6087 178.5454 177.7999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4959340 0.0866223 0.0800091 -9.93167 -9.93126 -9.93087 -9.92515 -9.92503 -9.89152 -9.88979 -9.88974 -9.88902 -9.88863 -9.88753 -9.88471 -9.88409 -9.88349 -9.88345 -9.88225 -9.88123 -9.87983 -9.87819 -0.93426 -0.87473 -0.86567 -0.77907 -0.77061 -0.71429 -0.70787 -0.70287 -0.69069 -0.67403 -0.66871 -0.65366 -0.64289 -0.58934 -0.58422 -0.57889 -0.56981 -0.54276 -0.53997 -0.52493 -0.51259 -0.49610 -0.48099 -0.46282 -0.45231 -0.44704 -0.43341 -0.41050 -0.40916 -0.40657 -0.40523 -0.39683 -0.39149 -0.37506 -0.37467 -0.37071 -0.36997 -0.36309 -0.35968 -0.35891 -0.35443 -0.34753 -0.33940 -0.33923 -0.33496 -0.33102 -0.32726 -0.32368 -0.31634 -0.31507 -0.30925 -0.30415 -0.30303 -0.30067 -0.29649 -0.29166 -0.28573 -0.24601 -0.24107 -0.22170 -0.21577 -0.17227 -0.16311 -0.15059 -0.05698 -0.03087 -0.02013 -0.00385 0.02918 0.07620 0.08090 0.08566 0.08663 0.09416 0.09847 0.10031 0.10440 0.11101 0.11599 0.12147 0.12676 0.12757 0.12923 0.13234 0.13726 0.13878 0.13947 0.14483 0.15024 0.15900 0.16234 0.16348 0.16783 0.17166 0.17279 0.17709 0.17767 0.18066 0.18923 0.19553 0.19697 0.19936 0.20081 0.20277 0.20429 0.21076 0.21514 0.21748 0.22433 0.23365 0.23843 0.24030 0.24601 0.24901 0.25039 0.25419 0.25556 0.26949 0.27832 0.28155 0.28420 0.28811 0.28960 0.29213 0.29634 0.30882 0.31298 0.32044 0.32621 0.32880 0.33726 0.34107 0.34469 0.34607 0.35102 0.35290 0.36148 0.36884 0.37482 0.38657 0.39228 0.39787 0.40316 0.40528 0.40585 0.41098 0.41833 0.42589 0.43413 0.43514 0.43935 0.44253 0.45041 0.45154 0.45453 0.45980 0.46245 0.46844 0.47099 0.47921 0.48221 0.49563 0.50190 0.51289 0.51558 0.52663 0.53447 0.55261 0.55892 0.56871 0.57924 0.59267 0.59704 0.61617 0.62438 0.63650 0.64423 0.65821 0.66998 0.68406 0.68628 0.69528 0.70210 0.70861 0.73424 0.73904 0.75180 0.76624 0.78857 0.81246 0.85415 0.85556 0.86529 0.87557 0.87780 0.88390 0.89825 0.89979 0.90557 0.92806 0.93918 0.96129 0.96820 0.97175 0.97428 0.98711 0.99636 1.00600 1.00897 1.03569 1.04236 1.05118 1.05462 1.05762 1.08408 1.08821 1.09379 1.09761 1.10361 1.10534 1.11210 1.11627 1.12549 1.12976 1.13132 1.14026 1.14638 1.15900 1.16715 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.1469 5.6667 -1.6971 6.0255 -95.1506 -153.5485 -141.1632 3.5609 -0.9705 3.4042 34.8035 -23.5944 -11.2091 3.5609 -0.9705 3.4042 -50.4691 19.9331 9.6460 -29.7217 49.1336 -10.4745 27.2504 -6.8364 -16.1853 17.7243 -13334.2176 -2333.6280 -902.3248 127.6958 -31.2046 -13.1632 -8.6199 -6.5537 -27.2663 -2801.4994 -2638.3644 -531.1329 -50.2050 6.3924 3.3629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5018389 0.0783317 0.0737367 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= 283 283 283 283 283 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 15393 LenP2D= 46826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.10D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.862845119134 -1000.04710603347 -0.184260914334 -1000.23453748249 -0.187431449023 -996.746917460110 3.487620022381 -1000.00905984801 -3.262142387900 -1000.35227652240 -0.343216674387 -1000.36697433430 -0.014697811904 -1000.36979730928 -0.002822974983 -1000.37079854179 -0.001001232505 -1000.37082732318 -0.000028781387 -1000.37083097143 -0.000003648257 -1000.37089580180 -0.000064830363 -1000.37089629061 -0.000000488814 -1000.37089615227 0.000000138338 -1000.37089651636 -0.000000364082 -1000.37089653578 -0.000000019422 -1000.37089653640 -0.000000000623 -1000.37089653650 -0.000000000101 -1000.37089653651 -0.000000000007 -1000.37089654 19 9.968916804652e+02 -6.236065692941e+03 2.284115893522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.51218820e-01 2.22943875e+00 -6.67690935e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005990440 -0.052014882 0.015260032 0.018729788 -0.010536455 0.003277570 -0.014900153 -0.007110683 0.002090121 -0.042137991 0.025204066 -0.007405900 0.039778739 0.020030729 -0.005985504 -0.009741316 0.006018926 0.000969636 -0.009237507 0.004300133 -0.003848254 0.007894735 0.006783825 -0.000442439 0.009805065 0.001916710 -0.002170153 0.061596409 -0.017206409 0.005092339 -0.001011326 0.008155838 -0.002575040 0.005269471 -0.029320822 0.009084789 -0.013928833 -0.012905966 -0.017439304 0.025308913 0.012935711 -0.004298146 -0.013240982 -0.001952533 0.021833047 -0.033639562 0.009670051 -0.002773133 -0.035754953 -0.004875371 0.001992184 0.003306090 0.001001247 -0.005877207 -0.016143655 0.029845190 -0.009328280 0.003830361 0.003403336 0.004780560 -0.007261155 -0.009705163 -0.007376241 0.002332907 0.012254413 0.006271579 0.006961544 -0.009823919 -0.007814999 -0.001811004 0.012601191 0.006927404 0.004547171 -0.005162323 0.004844279 -0.001906381 0.007010314 0.001219207 0.007785843 -0.001466553 -0.002995803 -0.006488807 -0.002458630 -0.002421502 -0.007783003 -0.001232158 -0.003287849 0.002969278 0.006176386 0.002866328 -0.004596150 -0.005049280 0.005246545 0.005749651 -0.001679472 -0.004229927 -0.007732712 0.001444977 -0.000745951 0.006442149 0.002022526 -0.003305296 -0.005622905 0.005691815 -0.001416446 0.006191276 0.003953593 0.001447482 0.006749839 -0.004707079 0.001359392 -0.003398377 -0.002895004 -0.003669283 0.008219085 -0.001594500 0.000472936 -0.003422092 -0.000368778 0.004674912 -0.000429282 0.004005394 -0.004666577 0.005082183 -0.004056567 -0.000368418 -0.007242371 -0.004426442 -0.000394287 -0.004664883 -0.001139778 0.003912807 0.005897682 -0.001928295 0.002207739 -0.000158085 0.008520418 -0.000906338 0.004065038 -0.000264815 0.004571374 -0.004762185 -0.004390010 0.000571183 0.004723691 -0.001653823 -0.007270194 0.001048007 0.002875352 -0.005332128 -0.006315960 -0.001415275 0.001215936 0.003056274 0.005518842 0.006155218 0.061596409 0.011941180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.40993808752 -1000.40995806666 -0.000019979138 -1000.40995749106 0.000000575594 -1000.40995820320 -0.000000712140 -1000.40995823957 -0.000000036367 -1000.40995824958 -0.000000010008 -1000.40995825110 -0.000000001526 -1000.40995825119 -0.000000000084 -1000.40995825117 0.000000000019 -1000.40995825 9 9.951483103306e+02 -6.140859249377e+03 2.237564185575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.710794 -14.020285 -14.020281 -9.951673 -9.945038 -9.945019 -9.938321 -9.938319 -9.937575 -9.937557 -9.896559 -9.896533 -9.892888 -9.892763 -9.892276 -9.892250 -9.892077 -9.892027 -9.891279 -9.891269 -9.890727 -9.890717 -9.888346 -9.888324 -0.902624 -0.867793 -0.867772 -0.762175 -0.758276 -0.704529 -0.704467 -0.696097 -0.687025 -0.664685 -0.662767 -0.650919 -0.638876 -0.588553 -0.583698 -0.583638 -0.570115 -0.536708 -0.531900 -0.526211 -0.506235 -0.487271 -0.474024 -0.465913 -0.443915 -0.442657 -0.427561 -0.409271 -0.406366 -0.401869 -0.400099 -0.386509 -0.384979 -0.374836 -0.374660 -0.374071 -0.368174 -0.363042 -0.358728 -0.357835 -0.354260 -0.347637 -0.336901 -0.335262 -0.332791 -0.331936 -0.329277 -0.321793 -0.316441 -0.314243 -0.310402 -0.309852 -0.307194 -0.306542 -0.294827 -0.279642 -0.279516 -0.247518 -0.236146 -0.216831 -0.214447 -0.171937 -0.160015 -0.159565 -0.064218 -0.029240 -0.022119 -0.012326 0.038236 0.073463 0.073483 0.078516 0.084198 0.088909 0.089228 0.096743 0.098375 0.104303 0.105062 0.116030 0.118386 0.120975 0.126193 0.127584 0.131297 0.132394 0.139805 0.145401 0.146059 0.154967 0.155469 0.157156 0.158216 0.164922 0.165107 0.169489 0.179788 0.179967 0.181629 0.184481 0.185613 0.195815 0.196395 0.196544 0.199397 0.201147 0.207868 0.215326 0.220565 0.224205 0.232528 0.239660 0.241462 0.246969 0.247574 0.250538 0.260121 0.261615 0.272044 0.275911 0.277938 0.281556 0.284143 0.289231 0.293247 0.303365 0.305339 0.313184 0.313825 0.321058 0.327687 0.334324 0.341555 0.341814 0.350659 0.352667 0.355132 0.368405 0.369723 0.378331 0.378969 0.385575 0.387787 0.391375 0.391805 0.398381 0.405503 0.413042 0.416148 0.420449 0.422410 0.428772 0.435105 0.438093 0.442415 0.447715 0.452650 0.457925 0.458731 0.461485 0.467868 0.471804 0.492997 0.498147 0.500395 0.501151 0.508870 0.516427 0.534104 0.539156 0.555081 0.574856 0.583223 0.584141 0.592113 0.604005 0.629481 0.634205 0.643034 0.651040 0.666101 0.683176 0.690605 0.705153 0.712707 0.729211 0.734592 0.756469 0.821249 0.824811 0.834630 0.846068 0.856059 0.864218 0.875437 0.880183 0.880237 0.882287 0.927974 0.929962 0.937699 0.949106 0.954038 0.961286 0.970640 0.989634 1.001489 1.008122 1.010371 1.021109 1.025361 1.049238 1.061007 1.066554 1.069219 1.075576 1.083042 1.085609 1.091133 1.095246 1.103068 1.106248 1.115710 1.117769 1.121800 1.130761 1.134184 1.138666 1.151820 1.156536 1.157895 1.168760 1.173528 1.226307 1.239262 1.245852 1.254872 1.325030 1.327146 1.415177 1.416460 1.450278 1.456363 1.504673 1.517228 1.559194 1.568569 1.704890 22.290984 22.438389 22.512318 22.512568 22.527512 22.528301 22.555400 22.586245 22.591432 22.602464 22.611964 22.616036 22.629276 22.639802 22.640662 22.672146 22.720111 22.765764 22.766485 22.806819 22.812547 31.561521 31.562415 41.588805 29.117625 22.046834 22.046830 15.955297 15.956986 15.957320 15.959081 15.959080 15.959093 15.959092 15.953901 15.954074 15.957157 15.957141 15.954231 15.954270 15.957152 15.957136 15.953700 15.954548 15.954099 15.954099 15.953132 15.953591 2.577700 1.800673 1.801340 1.541376 1.513674 1.398575 1.397994 1.596559 1.554964 1.591354 1.610007 1.588809 1.592028 1.549998 1.390736 1.379686 1.517872 1.437485 1.458103 1.625497 1.462112 1.217326 1.082765 1.366793 1.242148 1.227615 1.363285 1.089801 1.123424 1.100835 1.079846 1.220835 1.192296 1.305694 1.307066 1.355228 1.250799 1.343647 1.186221 1.181413 1.169338 1.457083 1.179388 1.218098 1.121282 1.168140 1.225896 1.167393 1.251527 1.411293 1.159785 1.405268 1.384008 1.195284 1.351242 1.524383 1.445315 1.320441 1.584202 1.130070 1.151575 2.127342 1.930041 1.586717 1.836923 1.348779 1.408217 1.589456 1.782761 1.165490 1.161767 1.073638 1.079108 1.537883 1.531727 0.902455 0.905220 1.261607 1.255686 1.396485 1.474372 1.332644 1.303361 1.339805 1.389346 1.342136 1.473094 1.077363 1.279140 0.972421 0.969284 0.917557 0.917448 1.133810 1.129200 1.309736 1.224639 1.289339 1.312942 1.288573 1.320662 1.403440 1.112403 1.169229 1.241225 1.384444 1.214366 1.280175 1.490889 1.486878 1.309651 1.242898 1.278004 1.345862 1.573037 1.168389 1.122022 1.705785 1.632040 1.587738 1.511693 1.482060 1.436447 1.314762 1.709909 1.544135 1.750349 1.747305 1.465628 1.875091 1.548110 1.845985 1.681284 1.730713 1.533509 1.636991 2.143752 1.547399 1.729312 2.039523 1.857290 2.074794 2.033772 1.901365 2.335492 1.774223 2.025728 1.787069 1.832122 2.523020 1.790728 1.876819 1.874531 1.875063 1.638197 1.807506 2.091606 2.082712 2.046293 2.077361 1.976185 1.933068 2.163870 1.978284 2.359704 2.184406 2.088711 1.769396 1.957458 2.150850 1.920568 2.202580 2.199063 2.005306 2.498011 2.164834 2.319827 2.612624 3.175627 2.634113 2.569152 1.868251 2.022752 2.447504 2.371149 2.375256 2.346461 2.416574 2.357761 2.343526 2.407938 2.479571 2.465027 2.533682 2.951544 2.981801 2.810571 2.931749 2.837225 2.924022 2.737877 2.829968 2.975073 2.796297 2.975587 2.892802 2.923486 2.882594 2.799248 2.699882 2.616883 3.112588 2.932516 2.801723 2.976176 2.809402 2.645853 2.569119 2.633911 2.758041 2.672784 2.615965 2.682925 2.539905 2.735859 2.623942 2.847742 2.789829 2.734314 2.754418 2.713544 2.859325 2.999469 2.647553 2.672785 2.602924 2.600980 2.807043 2.808841 2.820306 2.820242 2.813195 2.794597 2.992626 2.973845 4.134934 4.119126 5.160005 57.413143 57.407650 57.407072 57.407126 57.409114 57.409005 57.417650 57.407834 57.406922 57.402274 57.379265 57.384724 57.397376 57.383038 57.383192 57.397087 57.388913 57.401770 57.400763 57.380284 57.385026 80.070315 80.070255 105.844139 9.951483103306D+02 PT11784.800S 2017-05-30T17:25:57.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13248 0.85920 0.97244 0.85604 1.35727 1.06752 0.96505 0.44440 0.21529 0.34130 1.15906 0.83118 0.80757 0.71011 0.94337 0.97018 1.19734 0.04265 0.08254 0.39625 1.15903 0.83120 0.80471 0.71093 1.00464 1.15982 0.95277 0.12988 0.34401 0.05051 1.17438 0.81397 0.77111 0.27283 0.86932 0.92333 0.80174 -0.12280 -0.15313 0.15497 1.17436 0.81401 0.76841 0.27546 0.82932 0.82112 0.94890 -0.04632 0.09399 -0.16682 1.17425 0.81427 0.73466 0.61872 0.82247 0.91813 0.92496 0.11237 0.16190 0.14251 1.17425 0.81427 0.73469 0.61838 0.96374 0.78986 0.91195 0.22106 0.06060 0.13528 1.17425 0.81427 0.73458 0.61795 0.91247 0.91904 0.83249 0.16779 0.12741 0.12487 1.17425 0.81427 0.73454 0.61821 0.90897 0.88152 0.87391 0.16967 0.09256 0.15597 1.17425 0.81383 0.75386 0.39473 0.91496 0.92208 0.82629 -0.09236 -0.22806 0.20109 1.17419 0.81382 0.75305 0.38004 0.90157 0.85046 0.91971 -0.04576 0.11405 -0.20276 1.17425 0.81401 0.74446 0.53538 0.94782 0.90563 0.81289 0.14144 0.05491 0.25306 1.17424 0.81405 0.74484 0.51630 0.90574 0.84125 0.92154 0.09469 0.21482 0.15184 1.17424 0.81402 0.74426 0.51928 0.91820 0.93183 0.81951 0.01580 0.18821 0.27652 1.17424 0.81405 0.74488 0.51617 0.90293 0.85153 0.91414 0.11269 0.23216 0.11496 1.17451 0.81355 0.78931 0.38090 0.95647 0.86065 0.69651 0.09051 0.09393 0.20066 1.17434 0.81391 0.75130 0.56583 0.92977 0.95281 0.75210 0.07016 0.20452 0.20958 1.17435 0.81393 0.74989 0.55595 0.89400 0.81270 0.92367 0.12104 0.23478 0.14911 1.17434 0.81383 0.75206 0.57406 0.95203 0.92909 0.75664 0.14445 0.08819 0.21174 1.17435 0.81393 0.74993 0.55549 0.89492 0.80543 0.93023 0.12681 0.19230 0.18726 1.17421 0.81433 0.72779 0.66719 0.92756 0.91515 0.88856 0.22374 0.19584 0.14291 1.17421 0.81433 0.72777 0.66763 0.93428 0.90315 0.89371 0.24187 0.17278 0.14873 1.17421 0.81433 0.72792 0.66629 0.91416 0.89262 0.92381 0.20857 0.14461 0.21146 1.17421 0.81432 0.72803 0.66561 0.92861 0.87694 0.92444 0.22570 0.12464 0.21766 0.52002 0.25003 0.51974 0.25515 0.52006 0.25091 0.51975 0.25444 0.52054 0.25500 0.52015 0.25680 0.52022 0.25244 0.52002 0.25619 0.52207 0.23385 0.52195 0.23704 0.52233 0.23661 0.52193 0.23702 0.51443 0.20308 0.52030 0.23275 0.51880 0.22022 0.52036 0.23224 0.51385 0.26535 0.51487 0.23467 0.51422 0.27114 0.51378 0.26444 0.51499 0.23470 0.51432 0.27196 0.51389 0.26512 0.51485 0.23422 0.51458 0.27452 0.51398 0.26586 0.51530 0.23722 0.51454 0.27342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.210976 -0.140259 -0.147508 0.494292 0.487568 -0.424257 -0.424074 -0.425131 -0.423898 0.319341 0.341625 -0.383850 -0.379323 -0.401870 -0.377747 -0.056998 -0.424325 -0.429418 -0.396423 -0.430656 -0.677286 -0.678463 -0.677969 -0.680172 0.229956 0.225104 0.229036 0.225812 0.224464 0.223047 0.227344 0.223795 0.244076 0.241013 0.241061 0.241045 0.282493 0.246947 0.260981 0.247400 0.220798 0.250466 0.214641 0.221776 0.250307 0.213724 0.220991 0.250923 0.210901 0.220163 0.247480 0.212034 0.00000 -9.94502 -9.93832 -9.93832 -9.93758 -9.93756 -9.89656 -9.89653 -9.89289 -9.89276 -9.89228 -9.89225 -9.89208 -9.89203 -9.89128 -9.89127 -9.89073 -9.89072 -9.88835 -9.88832 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0.26012 0.26162 0.27204 0.27591 0.27794 0.28156 0.28414 0.28923 0.29325 0.30337 0.30534 0.31318 0.31383 0.32106 0.32769 0.33432 0.34156 0.34181 0.35066 0.35267 0.35513 0.36841 0.36972 0.37833 0.37897 0.38558 0.38779 0.39138 0.39180 0.39838 0.40550 0.41304 0.41615 0.42045 0.42241 0.42877 0.43511 0.43809 0.44241 0.44771 0.45265 0.45792 0.45873 0.46148 0.46787 0.47180 0.49300 0.49815 0.50040 0.50115 0.50887 0.51643 0.53410 0.53916 0.55508 0.57486 0.58322 0.58414 0.59211 0.60400 0.62948 0.63420 0.64303 0.65104 0.66610 0.68318 0.69061 0.70515 0.71271 0.72921 0.73459 0.75647 0.82125 0.82481 0.83463 0.84607 0.85606 0.86422 0.87544 0.88018 0.88024 0.88229 0.92797 0.92996 0.93770 0.94911 0.95404 0.96129 0.97064 0.98963 1.00149 1.00812 1.01037 1.02111 1.02536 1.04924 1.06101 1.06655 1.06922 1.07558 1.08304 1.08561 1.09113 1.09525 1.10307 1.10625 1.11571 1.11777 1.12180 1.13076 1.13418 1.13867 1.15182 1.15654 1.15789 1.16876 1.17353 1.22631 1.23926 1.24585 1.25487 1.32503 1.32715 1.41518 1.41646 1.45028 1.45636 1.50467 1.51723 1.55919 1.56857 1.70489 22.29098 22.43839 22.51232 22.51257 22.52751 22.52830 22.55540 22.58625 22.59143 22.60246 22.61196 22.61604 22.62928 22.63980 22.64066 22.67215 22.72011 22.76576 22.76649 22.80682 22.81255 31.56152 31.56242 41.58881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71079 -14.02029 -14.02028 -9.95167 -9.94504 -9.94502 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13253 0.85919 0.97130 0.87561 1.34054 1.00901 1.01541 0.46329 0.30606 0.29048 1.15910 0.83116 0.80837 0.72374 0.94933 1.00131 1.13947 0.05620 0.15949 0.32741 1.15910 0.83116 0.80838 0.72370 0.94640 1.16776 0.97590 0.05136 0.36857 0.12304 1.17443 0.81405 0.76733 0.32839 0.84923 0.91140 0.79980 -0.09469 -0.12252 0.12777 1.17443 0.81405 0.76734 0.32829 0.84567 0.79006 0.92470 -0.09622 0.15666 -0.14976 1.17432 0.81428 0.73350 0.63725 0.81963 0.88687 0.92577 0.11952 0.12570 0.15965 1.17432 0.81428 0.73339 0.63750 0.95786 0.79972 0.87478 0.21096 0.05814 0.13739 1.17432 0.81428 0.73341 0.63746 0.95427 0.88732 0.79062 0.20939 0.13674 0.06101 1.17432 0.81428 0.73346 0.63730 0.82846 0.91897 0.88493 0.12443 0.14748 0.13269 1.17431 0.81390 0.74753 0.45600 0.89949 0.89054 0.83072 -0.08021 -0.19648 0.15956 1.17431 0.81390 0.74749 0.45647 0.89977 0.82226 0.89852 -0.07995 0.19656 -0.23349 1.17430 0.81406 0.74300 0.54842 0.92899 0.88091 0.82913 0.14192 0.09199 0.22204 1.17430 0.81407 0.74283 0.53729 0.90242 0.82433 0.91357 0.03468 0.28712 0.15894 1.17430 0.81407 0.74279 0.53755 0.89925 0.90701 0.83392 0.03418 0.16767 0.27982 1.17430 0.81406 0.74297 0.54877 0.92990 0.82092 0.88823 0.13291 0.24706 0.07633 1.17457 0.81370 0.78209 0.40325 0.93212 0.76602 0.78543 0.06334 0.15203 0.13580 1.17441 0.81394 0.75268 0.57990 0.90720 0.92028 0.77482 0.07479 0.20815 0.19715 1.17440 0.81389 0.75153 0.58108 0.93050 0.75803 0.91659 0.13780 0.22832 0.10166 1.17440 0.81389 0.75156 0.58054 0.92928 0.90374 0.77202 0.14732 0.10608 0.21468 1.17441 0.81394 0.75270 0.57975 0.91045 0.75455 0.93730 0.07250 0.20412 0.20297 1.17426 0.81437 0.72647 0.68012 0.92551 0.89156 0.88865 0.22630 0.16987 0.16507 1.17426 0.81437 0.72652 0.67988 0.92397 0.87811 0.90321 0.23329 0.14520 0.18247 1.17426 0.81437 0.72647 0.68013 0.92498 0.89482 0.88567 0.23445 0.16869 0.15756 1.17426 0.81437 0.72651 0.67999 0.92508 0.88231 0.89806 0.22704 0.15327 0.18113 0.51569 0.25568 0.51653 0.26300 0.51593 0.25749 0.51647 0.26222 0.51590 0.25758 0.51648 0.26220 0.51571 0.25565 0.51647 0.26306 0.51829 0.25513 0.51859 0.25574 0.51853 0.25602 0.51830 0.25540 0.51163 0.22167 0.51653 0.22195 0.51652 0.22194 0.51161 0.22156 0.51018 0.27434 0.51038 0.24691 0.50894 0.27607 0.51010 0.27274 0.51026 0.24873 0.50899 0.27718 0.51012 0.27262 0.51037 0.24830 0.50901 0.27723 0.51018 0.27429 0.51030 0.24746 0.50894 0.27608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263425 -0.155581 -0.155380 0.444801 0.444780 -0.396492 -0.398342 -0.398827 -0.396317 0.304631 0.304165 -0.374754 -0.389561 -0.390572 -0.375443 -0.008357 -0.403314 -0.393790 -0.393493 -0.402675 -0.662163 -0.661280 -0.661396 -0.662018 0.228635 0.220471 0.226584 0.221307 0.226516 0.221324 0.228645 0.220474 0.226581 0.225665 0.225443 0.226296 0.266696 0.261513 0.261542 0.266830 0.215482 0.242709 0.214991 0.217157 0.241012 0.213830 0.217268 0.241328 0.213764 0.215527 0.242237 0.214974 0.00000 7.97020031e-02 1.65985931e+00 -1.88070890e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2026 4.2189 -4.7803 6.3790 -81.0581 -147.4591 -150.3733 2.0646 4.9367 1.3986 45.2387 -21.1622 -24.0765 2.0646 4.9367 1.3986 5.7327 -59.4776 -81.8014 -26.2991 14.7330 -47.2559 27.9636 -2.0664 -40.9049 4.5073 -14109.2427 -1523.0938 -1698.9736 59.9068 -172.6276 -55.9286 239.4113 -326.9540 266.6637 -2970.2597 -2974.5141 -574.3497 -50.0174 -119.2516 -23.3625 0 -1000.4099583 8.156E-9 4.032E-5 33.6338886,-15.7336075,-17.9002812,1.534993,3.670343,1.0398008 C01 [X(C21H28N2O1)] 0.079702 1.6598593 -1.8807089 @ -0.000027518 -0.000080219 0.000045258 -0.000142824 0.000031402 -0.000031483 0.000039953 0.000063967 -0.000005847 0.000081859 -0.000062724 0.000029285 0.000008384 -0.000026401 -0.000010123 0.000117462 0.000110491 -0.000011140 0.000026383 -0.000098757 0.000025595 -0.000021594 -0.000069137 0.000011356 -0.000035769 0.000000485 -0.000030715 -0.000074767 0.000012064 0.000002124 -0.000188031 -0.000095155 0.000066549 -0.000056952 0.000042079 -0.000048069 -0.000033322 -0.000007044 0.000000663 -0.000048377 0.000023686 -0.000018668 0.000007183 0.000002039 0.000040185 0.000201026 0.000127777 -0.000051667 0.000071872 -0.000009624 0.000034055 0.000066582 0.000036056 -0.000062626 0.000024953 -0.000022037 -0.000010826 0.000013822 0.000014545 -0.000014793 -0.000026301 -0.000031965 -0.000024441 -0.000000672 0.000036854 -0.000017970 0.000013909 0.000006491 0.000019880 0.000015264 0.000009700 0.000004095 -0.000001410 -0.000021723 0.000014038 -0.000014776 -0.000014064 0.000010748 0.000014304 -0.000004388 0.000004561 -0.000010710 0.000019295 -0.000025838 -0.000003023 0.000016326 -0.000008826 -0.000000879 -0.000001781 -0.000003658 -0.000001035 -0.000028756 0.000024411 0.000007618 0.000008850 0.000011669 0.000006669 0.000001845 0.000012512 0.000006053 0.000007069 -0.000001371 -0.000008576 0.000007326 0.000001108 0.000002394 0.000001303 -0.000018545 -0.000004276 0.000002854 0.000001048 0.000013783 -0.000019003 -0.000000469 -0.000023746 0.000020438 0.000017792 -0.000005467 0.000003659 0.000003011 0.000005011 -0.000007937 -0.000001385 -0.000001063 -0.000002110 0.000005446 -0.000000306 0.000002951 -0.000003118 -0.000004672 -0.000001978 0.000003340 -0.000000077 0.000006793 0.000006271 0.000002394 -0.000010645 -0.000003507 -0.000002184 0.000000744 -0.000015987 0.000005998 -0.000013083 0.000003545 -0.000006557 0.000002580 -0.000000521 0.000006425 0.000003239 0.000007848 -0.000001528 0.000009158 0.000011648 -0.000012895 -0.000003536 0.000003553 296.2374999999998 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000066663 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5683.inp" -scrdir="/scratch/" chk=000066663-Freq.chk nprocshared=8 mem=31GB #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 000066663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000068 0.072686 0.022709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.208907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.7367650695 296 688 296 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H28N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:21,22,23,24,6,7,8,9,17,19,18,20,12,14,13,15,10,11,4,5,16,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52O1NNC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s4;s5;s4;s5;s1s10s11;s10s12;s11s13;s10s14;s11s15;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5018389 0.0783317 0.0737367 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 15393 LenP2D= 46826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.10D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.933908327960 -999.962834481372 -0.028926153411 -1000.17396233882 -0.211127857448 -997.421356623759 2.752605715061 -1000.17555875816 -2.754202134401 -1000.38243245889 -0.206873700733 -1000.40273147479 -0.020299015899 -1000.40778707384 -0.005055599044 -1000.40984424221 -0.002057168374 -1000.40994092232 -0.000096680109 -1000.40997885427 -0.000037931948 -1000.40997377732 0.000005076949 -1000.40998016838 -0.000006391063 -1000.40998029484 -0.000000126456 -1000.40998040813 -0.000000113295 -1000.40998041920 -0.000000011067 -1000.40998041976 -0.000000000563 -1000.40998041988 -0.000000000117 -1000.40998041986 0.000000000022 -1000.40998042 19 9.951482534018e+02 -6.140858497111e+03 2.237563498220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471976. IVT= 286142 IEndB= 286142 NGot= 4160749568 MDV= 3194376481 LenX= 3194376481 LenY= 3194288424 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979201147. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 1.26D+03 2.97D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 3.13D+02 3.58D+00. 156 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 6.88D-01 6.55D-02. 156 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 2.08D-04 1.77D-03. 83 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 3.40D-08 2.03D-05. 7 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 4.79D-12 3.53D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.85D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 716 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.471 0.128 244.787 -11.589 0.217 167.522 773.295 0.277 540.634 -26.551 0.964 263.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4024.700S 2017-05-30T17:34:45.000+02:00 -18.71080 -14.02029 -14.02028 -9.95168 -9.94506 -9.94504 -9.93832 -9.93832 -9.93757 -9.93755 -9.89656 -9.89654 -9.89289 -9.89276 -9.89228 -9.89226 -9.89207 -9.89203 -9.89129 -9.89128 -9.89073 -9.89072 -9.88835 -9.88833 -0.90263 -0.86780 -0.86777 -0.76218 -0.75828 -0.70453 -0.70446 -0.69610 -0.68703 -0.66469 -0.66277 -0.65092 -0.63888 -0.58856 -0.58370 -0.58364 -0.57012 -0.53671 -0.53191 -0.52622 -0.50624 -0.48727 -0.47402 -0.46592 -0.44391 -0.44265 -0.42756 -0.40927 -0.40637 -0.40187 -0.40010 -0.38651 -0.38498 -0.37484 -0.37466 -0.37408 -0.36818 -0.36305 -0.35873 -0.35784 -0.35426 -0.34764 -0.33690 -0.33526 -0.33279 -0.33194 -0.32928 -0.32180 -0.31644 -0.31425 -0.31040 -0.30985 -0.30720 -0.30654 -0.29483 -0.27965 -0.27952 -0.24753 -0.23616 -0.21684 -0.21446 -0.17194 -0.16002 -0.15957 -0.06423 -0.02925 -0.02213 -0.01233 0.03823 0.07346 0.07348 0.07852 0.08420 0.08891 0.08923 0.09672 0.09836 0.10431 0.10506 0.11604 0.11838 0.12098 0.12620 0.12759 0.13129 0.13239 0.13978 0.14539 0.14607 0.15496 0.15547 0.15715 0.15822 0.16491 0.16510 0.16948 0.17979 0.17997 0.18163 0.18448 0.18561 0.19582 0.19639 0.19655 0.19940 0.20115 0.20786 0.21533 0.22057 0.22420 0.23251 0.23960 0.24143 0.24696 0.24760 0.25055 0.26012 0.26161 0.27202 0.27589 0.27793 0.28156 0.28415 0.28923 0.29324 0.30338 0.30534 0.31318 0.31382 0.32103 0.32765 0.33430 0.34154 0.34181 0.35068 0.35268 0.35514 0.36839 0.36971 0.37831 0.37897 0.38554 0.38775 0.39137 0.39181 0.39839 0.40555 0.41305 0.41612 0.42045 0.42242 0.42875 0.43509 0.43810 0.44241 0.44774 0.45264 0.45791 0.45873 0.46148 0.46787 0.47180 0.49299 0.49814 0.50039 0.50117 0.50885 0.51641 0.53407 0.53912 0.55505 0.57485 0.58317 0.58413 0.59210 0.60395 0.62949 0.63418 0.64303 0.65103 0.66610 0.68315 0.69060 0.70515 0.71270 0.72923 0.73460 0.75644 0.82122 0.82477 0.83460 0.84606 0.85609 0.86416 0.87542 0.88019 0.88023 0.88229 0.92798 0.92997 0.93769 0.94910 0.95402 0.96130 0.97062 0.98963 1.00149 1.00811 1.01038 1.02110 1.02535 1.04924 1.06096 1.06655 1.06924 1.07556 1.08304 1.08560 1.09113 1.09525 1.10304 1.10623 1.11570 1.11777 1.12178 1.13076 1.13413 1.13866 1.15180 1.15652 1.15789 1.16870 1.17349 1.22631 1.23926 1.24584 1.25486 1.32500 1.32711 1.41515 1.41643 1.45027 1.45636 1.50468 1.51724 1.55913 1.56850 1.70488 22.29097 22.43838 22.51232 22.51257 22.52751 22.52830 22.55539 22.58624 22.59142 22.60245 22.61196 22.61603 22.62926 22.63980 22.64066 22.67213 22.72010 22.76576 22.76648 22.80681 22.81254 31.56152 31.56241 41.58880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263425 -0.155242 -0.155184 0.444166 0.444494 -0.396380 -0.398189 -0.398692 -0.396319 0.304643 0.304287 -0.374538 -0.389572 -0.390559 -0.375355 -0.008445 -0.403339 -0.393773 -0.393430 -0.402723 -0.662300 -0.661296 -0.661459 -0.661928 0.228611 0.220446 0.226554 0.221265 0.226498 0.221295 0.228628 0.220469 0.226592 0.225640 0.225409 0.226293 0.266677 0.261507 0.261536 0.266811 0.215483 0.242745 0.215004 0.217176 0.241015 0.213829 0.217283 0.241335 0.213777 0.215485 0.242229 0.214966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.263425 -0.155242 -0.155184 0.444166 0.444494 0.052678 0.049630 0.049101 0.052777 0.304643 0.304287 -0.147946 -0.163932 -0.165150 -0.149062 -0.008445 -0.136662 -0.132265 -0.131893 -0.135912 0.010931 0.010723 0.010936 0.010752 0.00000 -1.18562898e-03 -2.50971496e+00 4.83870596e-03 4.76470740e+02 1.28283169e-01 2.44787363e+02 -1.15890754e+01 2.16696773e-01 1.67522187e+02 -7.3266 -0.0009 -0.0006 0.0009 3.6237 8.2846 25.2633 27.3440 32.3096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9324 27.2609 32.2918 54.4942 59.7500 71.7258 73.8125 88.2219 97.9790 107.8722 116.3838 121.4126 159.2653 160.9690 186.8575 215.3352 217.9837 219.1382 223.7374 250.1061 263.7674 288.7507 310.4177 323.1933 330.1282 343.7107 395.3381 406.5592 420.5747 426.0689 449.0792 452.3788 495.5393 511.2761 518.7858 537.8124 558.1594 558.7966 610.6930 628.0189 638.9246 676.8683 708.6489 736.1406 745.5721 770.0718 785.6960 786.2044 787.8299 790.7436 807.6952 815.3260 825.4635 837.4626 891.6330 892.5118 914.5750 922.8685 923.1600 954.2631 969.7864 974.2051 982.3658 995.0453 1001.7901 1013.9069 1015.4073 1072.7749 1072.8816 1077.6691 1078.2375 1095.0249 1095.2021 1129.9388 1134.6212 1152.4943 1160.1254 1169.0666 1196.6512 1202.4888 1202.7243 1218.0711 1267.0092 1268.7968 1288.2754 1288.3501 1301.3319 1317.2904 1318.9661 1340.5280 1340.6582 1351.0779 1351.8201 1366.5214 1366.9972 1386.5090 1386.5616 1389.2459 1389.3213 1400.6894 1401.0146 1439.0876 1440.9223 1466.5564 1466.8642 1469.0954 1469.1716 1476.6304 1476.9419 1483.0474 1483.2234 1492.5002 1492.7694 1500.3829 1502.7327 1504.2360 1523.7768 1527.6135 1546.7656 1560.7251 1618.7558 1629.5975 2982.7399 2983.1246 2983.6376 2983.7262 2988.9237 2989.1020 2995.3674 2995.9220 3038.5377 3038.7562 3044.2802 3044.6624 3078.6419 3078.8088 3079.0509 3079.7229 3091.3930 3092.3475 3093.5433 3094.4658 3134.9797 3140.0301 3141.0890 3141.2933 3161.1590 3161.9348 3165.8769 3167.1550 3.7923 3.5575 4.0560 3.8855 3.6077 3.6686 2.8349 3.2072 3.0590 3.4922 3.5977 4.0985 4.8489 2.7958 2.0570 1.0684 1.0437 1.6824 1.2432 4.5263 2.3139 3.8845 2.7930 2.8912 4.1377 3.3267 3.5381 3.5513 3.1426 3.0133 2.6725 2.8104 2.9578 2.8462 3.8709 3.1915 2.8845 3.4003 4.1227 6.8425 6.4666 3.1309 4.4223 3.7320 4.0890 3.9885 1.1378 1.1364 1.1988 1.2629 1.2830 1.2667 1.7076 2.0173 2.3362 2.3181 5.5422 2.1644 2.1941 1.4003 1.3337 1.3939 1.2937 3.1271 2.8101 3.0197 2.7186 2.1523 2.1562 1.8058 1.8016 1.6662 1.6675 1.5136 1.5113 2.5255 1.9350 1.9628 1.2004 2.3242 2.2128 1.2627 1.4187 1.3692 1.2162 1.2155 2.2173 1.6741 1.3414 1.2783 1.2770 1.3516 1.3320 4.1955 4.1569 1.2181 1.2162 1.2332 1.2343 1.9963 1.9771 4.0710 3.9071 1.0462 1.0466 1.0436 1.0436 1.0628 1.0627 1.0489 1.0487 1.0957 1.0860 6.7143 1.3086 1.1994 2.2656 2.6470 6.6010 7.3774 6.0170 6.4086 1.0358 1.0357 1.0358 1.0358 1.0605 1.0606 1.0610 1.0610 1.1024 1.1024 1.1021 1.1021 1.0994 1.0997 1.0996 1.0994 1.1011 1.1010 1.1008 1.1007 1.0876 1.0868 1.0871 1.0871 1.0941 1.0944 1.0952 1.0953 0.0014 0.0016 0.0025 0.0068 0.0076 0.0111 0.0091 0.0147 0.0173 0.0239 0.0287 0.0356 0.0725 0.0427 0.0423 0.0292 0.0292 0.0476 0.0367 0.1668 0.0948 0.1908 0.1586 0.1779 0.2657 0.2316 0.3258 0.3458 0.3275 0.3223 0.3176 0.3389 0.4279 0.4384 0.6138 0.5439 0.5295 0.6256 0.9059 1.5901 1.5553 0.8451 1.3085 1.1915 1.3392 1.3935 0.4138 0.4138 0.4384 0.4653 0.4931 0.4961 0.6856 0.8336 1.0943 1.0879 2.7313 1.0861 1.1017 0.7513 0.7390 0.7795 0.7356 1.8242 1.6616 1.8290 1.6515 1.4594 1.4623 1.2357 1.2341 1.1771 1.1785 1.1386 1.1463 1.9764 1.5344 1.5806 1.0128 1.9801 1.8859 1.1038 1.3418 1.2987 1.1893 1.1887 2.2124 1.7115 1.3749 1.3534 1.3523 1.4537 1.4342 4.6160 4.5767 1.3797 1.3777 1.4022 1.4038 2.3076 2.2865 4.9674 4.7795 1.3258 1.3268 1.3270 1.3272 1.3654 1.3658 1.3593 1.3593 1.4380 1.4258 8.9055 1.7410 1.5991 3.0994 3.6394 9.3048 10.5878 9.2895 10.0270 5.4294 5.4304 5.4326 5.4329 5.5822 5.5831 5.6088 5.6107 5.9969 5.9975 6.0179 6.0196 6.1396 6.1417 6.1424 6.1438 6.2001 6.2034 6.2069 6.2098 6.2976 6.3137 6.3194 6.3203 6.4416 6.4465 6.4674 6.4734 1.4768 0.3370 0.8990 0.1184 0.0018 1.1010 0.0374 1.4830 0.0672 1.1885 0.1387 7.9148 0.3647 0.4805 0.0398 0.1497 0.1786 0.1140 1.7044 5.3593 0.1376 0.1774 1.0794 0.0010 0.2083 0.3403 0.0213 25.1088 2.0338 0.2065 0.1306 2.4713 9.4357 9.5555 0.1838 13.9718 0.8611 29.6239 1.0779 2.0008 0.5574 42.0812 12.1280 0.1757 0.4279 51.2805 1.0323 6.4795 27.0140 7.0976 15.6439 0.0094 24.2039 66.0551 0.4538 0.0278 64.7825 4.0995 2.8300 0.4392 0.7768 19.7759 0.0704 1.2297 17.2500 8.8441 50.3544 11.2377 16.3213 71.8291 9.2739 15.4963 19.8669 9.7183 1.9578 18.0368 107.7245 1.0623 408.4971 45.2244 31.9392 3.2099 254.7723 25.1528 2.5587 2.7060 391.6594 271.3154 1.4515 18.6820 16.8416 141.6847 27.2593 19.6555 7.0922 4.0392 5.0848 14.2095 58.2601 187.9154 101.8305 26.7437 22.4431 6.0656 4.3134 12.7429 5.8243 0.5050 0.4224 0.8485 0.7907 16.2820 26.0154 192.9608 0.1358 2.8749 47.3646 113.4276 21.6401 80.6411 998.2674 89.4235 31.7083 35.8337 24.5887 35.3637 47.9553 50.8056 102.1094 37.6418 6.8129 6.4167 12.9329 12.3770 30.2473 40.0899 61.9720 52.5846 30.4901 2.2365 95.5769 59.7600 22.7485 1.5729 6.9950 2.9807 26.6244 27.4913 36.0464 6.3658 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.01 0.00 -0.04 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 0.02 -0.13 0.02 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.04 -0.15 0.00 0.00 0.08 0.00 0.01 0.08 -0.01 0.01 0.00 0.02 0.03 0.08 0.03 -0.02 0.07 -0.02 -0.01 -0.01 0.00 0.01 0.10 -0.01 0.01 0.03 0.02 0.03 0.11 0.03 -0.01 0.11 -0.01 0.00 0.02 -0.12 0.06 -0.15 0.11 -0.04 -0.03 0.10 0.07 0.00 -0.14 -0.10 -0.17 0.01 0.01 -0.15 0.01 0.02 -0.18 0.00 -0.01 0.04 -0.01 0.01 -0.06 -0.01 0.01 0.08 -0.02 -0.01 -0.02 0.02 -0.02 -0.19 0.01 -0.03 -0.20 -0.03 0.01 -0.05 0.04 0.04 0.11 0.05 -0.03 0.09 -0.03 -0.02 -0.06 -0.03 0.01 0.02 0.04 0.04 0.16 0.04 -0.02 0.15 -0.03 -0.01 0.00 -0.14 0.07 -0.13 -0.15 0.07 -0.10 -0.13 0.08 -0.22 0.13 -0.04 -0.09 0.14 -0.06 0.01 0.12 -0.05 -0.01 0.12 0.07 -0.07 0.13 0.10 0.03 0.10 0.08 0.04 -0.18 -0.12 -0.14 -0.18 -0.11 -0.12 -0.15 -0.13 -0.26 0.00 -0.05 0.01 -0.04 0.02 0.00 0.04 0.02 -0.01 -0.03 0.00 0.01 0.03 0.00 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