Gaussian 09 GINC-KIMIK2103 CBGUSER 000147901 EM64L-G09RevD.01 23-Jul-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 381.7259999999997 0 1 AuxInfo=1/0/N:29,27,23,24,16,17,14,15,11,12,21,22,19,20,7,13,28,26,10,9,8,25,18,6,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55ClOONC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s8;s1s7;s9;s9;s10;s10;s2;s11s18;s12s18;s14;s15;s16;s17;s3s21s22;s2;s23s24;s4s26;s4;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s26;s27;s28;s28;s4;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23540.inp" -scrdir="/scratch/" chk=000147901.chk nprocshared=8 mem=21GB #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 000147901 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 26 26 26 27 28 28 29 29 29 13 18 26 25 52 28 29 51 6 8 9 7 10 13 30 31 11 12 14 15 16 17 19 32 20 33 34 35 21 36 22 37 23 38 24 39 19 20 40 41 25 42 25 43 27 44 27 45 28 46 47 48 49 50 53 54 55 1.7801 1.3608 1.4269 1.3608 0.9727 1.4553 1.4572 1.0196 1.3753 1.5003 1.4544 1.5227 1.4843 1.5265 1.0961 1.0988 1.3725 1.3724 1.395 1.3948 1.3802 1.3803 1.3949 1.0859 1.3949 1.0859 1.0938 1.0915 1.3948 1.0875 1.3949 1.0874 1.395 1.0863 1.3949 1.0865 1.3948 1.3949 1.0859 1.0866 1.3948 1.0865 1.3948 1.0867 1.3949 1.0861 1.3948 1.0861 1.5203 1.0967 1.0985 1.086 1.0974 1.0973 1.0948 1.0945 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 25 28 28 29 6 6 8 5 5 7 6 6 6 13 13 30 5 5 11 5 5 14 6 6 16 8 8 19 8 8 20 1 1 1 7 7 34 9 9 21 9 9 22 10 10 23 10 10 24 2 2 19 11 11 18 12 12 18 14 14 25 15 15 25 16 16 27 17 17 27 3 3 21 2 2 2 28 28 46 23 23 24 4 4 4 26 26 49 4 4 4 53 53 54 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 52 29 51 51 8 9 9 7 10 10 13 30 31 30 31 31 11 12 12 14 15 15 16 17 17 19 32 32 20 33 33 7 34 35 34 35 35 21 36 36 22 37 37 23 38 38 24 39 39 19 20 20 18 40 40 18 41 41 25 42 42 25 43 43 27 44 44 27 45 45 21 22 22 28 46 47 46 47 47 24 48 48 26 49 50 49 50 50 53 54 55 54 55 55 117.0837 108.9027 110.9911 109.6818 109.4266 118.7738 120.7052 120.5209 124.2282 122.5013 113.2302 112.181 110.7792 109.758 109.8559 109.5259 104.4551 118.3192 118.3546 123.3262 119.9891 120.01 120.0009 118.9302 118.9352 122.1345 118.3337 122.1611 119.5023 118.3368 122.1556 119.5076 110.2896 107.0076 107.2166 111.4156 112.4911 108.1766 119.9999 120.9765 119.0235 119.9902 120.9738 119.036 118.9383 121.7481 119.3134 118.9264 121.6734 119.4002 120.0156 119.9887 119.9957 120.0036 117.6162 122.3571 120.004 119.6703 120.3257 120.0036 119.6569 120.3396 120.009 119.2742 120.7169 119.9939 120.0041 120.002 120.0088 119.9985 119.9927 120.0146 119.989 119.9964 108.7486 108.8849 111.3956 110.3648 108.0519 109.391 119.998 119.9975 120.0045 110.6741 110.6189 110.9105 108.7688 109.2341 106.5205 111.2317 109.4216 111.5151 107.4667 109.1467 107.9194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 18 18 18 52 52 29 29 29 51 51 51 28 28 28 51 51 51 8 8 9 9 6 6 9 9 6 6 8 8 5 5 5 10 10 10 5 5 7 7 6 6 6 30 30 30 31 31 31 5 5 12 12 5 5 11 11 5 5 15 15 5 5 14 14 6 6 17 17 6 6 16 16 8 8 32 32 8 8 33 33 9 9 36 36 9 9 37 37 10 10 38 38 10 10 39 39 2 2 20 20 2 2 19 19 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 2 2 2 46 46 46 47 47 47 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 18 18 26 26 26 25 25 28 28 28 28 28 28 29 29 29 29 29 29 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 19 20 28 46 47 21 22 26 49 50 26 49 50 53 54 55 53 54 55 7 10 7 10 11 12 11 12 14 15 14 15 13 30 31 13 30 31 16 17 16 17 1 34 35 1 34 35 1 34 35 19 32 19 32 20 33 20 33 21 36 21 36 22 37 22 37 23 38 23 38 24 39 24 39 18 40 18 40 18 41 18 41 25 42 25 42 25 43 25 43 27 44 27 44 27 45 27 45 11 40 11 40 12 41 12 41 3 22 3 22 3 21 3 21 24 48 24 48 23 48 23 48 4 49 50 4 49 50 4 49 50 -30.0095 150.0033 -150.9212 88.7796 -31.9445 -179.9853 0.0199 -178.2342 -57.6096 60.3595 60.7292 -178.6463 -60.6771 61.0473 179.6295 -61.0516 -177.7658 -59.1837 60.1352 2.5991 -179.8694 -177.5262 0.0052 89.9077 -90.1291 -89.9672 89.996 90.1634 -89.8713 -89.9642 90.0012 -90.1299 33.0331 147.8667 92.1355 -144.7015 -29.8678 89.9952 -90.03 -92.2257 87.749 179.4 -61.9161 59.7558 55.719 174.4029 -63.9252 -58.4644 60.2195 -178.1086 179.9693 0.5856 0.008 -179.3757 -179.9633 0.1237 -0.0021 -179.915 179.9752 -0.0696 0.0098 179.9651 -179.9689 0.07 -0.0036 -179.9646 179.9707 -0.199 -0.0032 179.8271 -179.965 -0.0438 0.0089 179.9301 -0.0071 -178.3007 179.3934 1.0998 -0.0048 -179.9688 179.9105 -0.0535 -0.013 179.9768 -179.9691 0.0207 0.0004 -179.9801 179.9622 -0.0183 0.0027 179.9411 -179.8318 0.1066 -0.0141 -179.9959 -179.9371 0.0811 -179.9867 -1.7766 0.0005 178.2106 179.9927 -0.0435 0.0055 179.9693 -179.9849 0.0098 0.0254 -179.9799 179.9912 -0.0036 -0.0285 179.9767 -0.008 179.9744 -179.9464 0.036 0.0138 -179.9687 179.9956 0.0132 179.2558 57.5365 -58.3538 -61.365 176.9157 61.0254 58.2036 -63.5157 -179.406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 330 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 55 55 55 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= 26565 NPrTT= 134072 LenC2= 20843 LenP2D= 62926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.69D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00416 0.00455 0.00524 0.00765 0.00923 0.00964 0.01071 0.01151 0.01581 0.01918 0.01942 0.01965 0.02049 0.02136 0.02149 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02162 0.02165 0.02166 0.02169 0.02189 0.02201 0.02206 0.02214 0.02243 0.02261 0.02280 0.02305 0.02332 0.02339 0.02352 0.02443 0.02703 0.04256 0.04525 0.04572 0.04894 0.05532 0.05572 0.05707 0.05735 0.05845 0.06981 0.07605 0.08894 0.09219 0.11053 0.11973 0.12460 0.13061 0.13482 0.14698 0.15677 0.15854 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16010 0.16014 0.16026 0.16036 0.16057 0.16092 0.16143 0.16231 0.18980 0.20982 0.21936 0.21980 0.22011 0.22017 0.22051 0.22248 0.22338 0.22771 0.22835 0.23009 0.23103 0.23758 0.23994 0.24162 0.24952 0.25006 0.25028 0.25396 0.25737 0.26455 0.29611 0.30203 0.30361 0.31083 0.31738 0.32079 0.33909 0.33923 0.33980 0.34010 0.34109 0.34263 0.34284 0.34323 0.34342 0.34498 0.34794 0.34948 0.35116 0.35140 0.35204 0.35216 0.35241 0.35268 0.35272 0.35282 0.35332 0.35349 0.35387 0.35494 0.36458 0.37388 0.37725 0.38549 0.41109 0.42221 0.42409 0.42551 0.42710 0.43681 0.43923 0.44412 0.45734 0.46176 0.46412 0.46453 0.46502 0.46524 0.46758 0.47123 0.48297 0.48866 0.49881 0.50665 0.51782 0.52724 0.52825 0.54957 0.55553 RFO step: Lambda=-1.59047403D-07. 1 2 0.00116298 0.00000062 0.00000036 0.00000008 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 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 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-0.00005 0.00011 0.00013 0.00031 0.00033 -0.00010 -0.00010 -0.00022 -0.00022 0.00005 0.00004 0.00018 0.00016 0.00007 0.00021 0.00005 0.00019 0.00000 -0.00002 -0.00002 -0.00004 -0.00006 -0.00002 -0.00017 -0.00012 -0.00025 -0.00014 -0.00027 -0.00016 0.00010 0.00015 0.00010 0.00015 -0.00001 -0.00006 0.00000 -0.00005 0.00009 -0.00005 -0.00002 -0.00016 -0.00012 -0.00010 -0.00001 0.00001 0.00010 0.00012 0.00005 0.00008 0.00006 0.00003 -0.00006 -0.00009 0.00006 -0.00005 0.00002 -0.00010 -0.00011 0.00001 -0.00006 0.00006 0.00043 0.00047 0.00037 0.00047 0.00051 0.00041 0.00018 0.00023 0.00012 3.58787 2.64692 2.78452 2.65679 1.86981 2.78891 2.78744 1.94334 2.62186 2.83306 2.83555 2.89405 2.83496 2.90113 2.08061 2.09338 2.68179 2.69543 2.69190 2.68602 2.69203 2.69003 2.66844 2.07055 2.65298 2.06989 2.07774 2.07915 2.65647 2.06820 2.66473 2.07003 2.66429 2.06946 2.66881 2.07167 2.67797 2.68100 2.06697 2.06793 2.67301 2.06711 2.67566 2.07511 2.67434 2.07100 2.67185 2.07109 2.89591 2.10040 2.09178 2.07052 2.08939 2.11034 2.08918 2.08677 2.11124 2.05756 1.93488 2.00705 1.95239 1.95468 2.13689 2.13895 2.00646 2.13231 2.14586 2.00501 1.95576 1.93694 1.90683 1.91594 1.87989 1.86535 2.13109 2.10233 2.04915 2.12591 2.10251 2.05376 2.10460 2.12079 2.05634 2.12844 2.08063 2.07377 2.12041 2.07915 2.08358 1.92198 1.83473 1.83298 1.96647 1.97014 1.92787 2.12168 2.08077 2.08069 2.12014 2.08116 2.08188 2.11418 2.07672 2.09228 2.11394 2.09160 2.07744 2.17646 2.01680 2.08987 2.08367 2.08348 2.11602 2.09454 2.11838 2.07026 2.08744 2.11923 2.07650 2.08608 2.09455 2.10253 2.10042 2.08831 2.09445 2.09965 2.08829 2.09525 2.04032 2.14587 2.09695 1.86147 1.91289 1.93091 1.93551 1.92356 1.89956 2.08165 2.10108 2.10044 1.90563 1.89167 1.99395 1.90005 1.90497 1.86543 1.91029 1.91146 1.99804 1.87619 1.87708 1.88681 -0.01811 3.13538 -3.12092 1.06588 -1.02886 3.13237 0.00132 -2.90757 -0.84022 1.23727 1.12027 -3.09557 -1.01808 1.10100 -3.12945 -1.00748 -2.92797 -0.87523 1.24674 0.20332 -2.94448 -2.89071 0.24467 0.89519 -2.28529 -2.29062 0.81209 0.75268 -2.43817 -2.34464 0.74770 -2.04586 0.10290 2.15538 1.10148 -3.03295 -0.98047 0.83155 -2.36915 -2.31584 0.76665 -3.07822 -1.03602 1.16267 1.04440 3.08660 -0.99790 -0.98051 1.06169 -3.02281 3.12301 0.00988 0.01917 -3.09396 -3.13117 0.02056 -0.02668 3.12505 3.11142 -0.02003 0.01776 -3.11368 -3.12194 0.02360 -0.02761 3.11793 3.09991 -0.03849 0.01529 -3.12311 -3.10569 0.05768 -0.02163 -3.14145 -0.00095 -3.13746 3.11229 -0.02422 0.01592 -3.12596 -3.13583 0.00547 0.00203 -3.13384 3.13348 -0.00239 0.01755 -3.13032 -3.12799 0.00732 -0.00126 -3.13910 3.13711 -0.00073 0.01399 -3.12765 3.13398 -0.00765 -3.13984 -0.00343 -0.01060 3.12581 3.13359 -0.00773 0.00325 -3.13806 3.13905 -0.01277 -0.00813 3.12323 3.13388 0.00316 -0.00140 -3.13212 -0.00691 3.14014 3.13091 -0.00523 0.00063 3.13677 -3.14092 -0.00478 -3.08291 1.13818 -0.89210 -1.00115 -3.06326 1.18965 1.10348 -0.95862 -2.98890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000016 0.005222 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.534658e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 26 26 26 27 28 28 29 29 29 13 18 26 25 52 28 29 51 6 8 9 7 10 13 30 31 11 12 14 15 16 17 19 32 20 33 34 35 21 36 22 37 23 38 24 39 19 20 40 41 25 42 25 43 27 44 27 45 28 46 47 48 49 50 53 54 55 1.8989 1.4007 1.4736 1.4059 0.9895 1.4758 1.475 1.0284 1.3875 1.4993 1.5005 1.5314 1.5003 1.5351 1.1011 1.1077 1.4191 1.4263 1.4245 1.4213 1.4245 1.4235 1.4122 1.0956 1.4039 1.0953 1.0995 1.1002 1.4058 1.0944 1.4102 1.0954 1.4099 1.0951 1.4123 1.0963 1.417 1.4187 1.0938 1.0943 1.4145 1.0939 1.4159 1.0981 1.4152 1.0959 1.4139 1.096 1.5325 1.1114 1.1069 1.0957 1.1057 1.1168 1.1055 1.1043 1.1172 -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 = -0.0001|-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 = -0.0001|-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 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 18 25 28 28 29 6 6 8 5 5 7 6 6 6 13 13 30 5 5 11 5 5 14 6 6 16 8 8 19 8 8 20 1 1 1 7 7 34 9 9 21 9 9 22 10 10 23 10 10 24 2 2 19 11 11 18 12 12 18 14 14 25 15 15 25 16 16 27 17 17 27 3 3 21 2 2 2 28 28 46 23 23 24 4 4 4 26 26 49 4 4 4 53 53 54 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 52 29 51 51 8 9 9 7 10 10 13 30 31 30 31 31 11 12 12 14 15 15 16 17 17 19 32 32 20 33 33 7 34 35 34 35 35 21 36 36 22 37 37 23 38 38 24 39 39 19 20 20 18 40 40 18 41 41 25 42 42 25 43 43 27 44 44 27 45 45 21 22 22 28 46 47 46 47 47 24 48 48 26 49 50 49 50 50 53 54 55 54 55 55 117.88 110.8563 114.9988 111.8661 111.9965 122.4376 122.5608 114.9502 122.1777 122.9558 114.8658 112.0434 110.981 109.2575 109.7887 107.7027 106.8771 122.1036 120.4421 117.4188 121.8085 120.4566 117.6769 120.584 121.506 117.8267 121.9452 119.2217 118.8135 121.482 119.1315 119.384 110.1184 105.1078 105.0114 112.677 112.8905 110.4676 121.5597 119.2218 119.216 121.4732 119.2449 119.2816 121.1306 118.9951 119.8741 121.1161 119.8451 119.0273 124.7 115.5524 119.7442 119.3828 119.3669 121.2497 120.0104 121.3782 118.6114 119.6017 121.4223 118.9752 119.5216 120.0042 120.4731 120.3441 119.6557 119.9999 120.2995 119.6573 120.0432 116.903 122.9459 120.1483 106.6511 109.5974 110.623 110.9019 110.2123 108.8465 119.2725 120.382 120.3448 109.1856 108.3865 114.2461 108.8638 109.1484 106.8763 109.453 109.522 114.4821 107.4944 107.5486 108.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 18 18 18 52 52 29 29 29 51 51 51 28 28 28 51 51 51 8 8 9 9 6 6 9 9 6 6 8 8 5 5 5 10 10 10 5 5 7 7 6 6 6 30 30 30 31 31 31 5 5 12 12 5 5 11 11 5 5 15 15 5 5 14 14 6 6 17 17 6 6 16 16 8 8 32 32 8 8 33 33 9 9 36 36 9 9 37 37 10 10 38 38 10 10 39 39 2 2 20 20 2 2 19 19 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 2 2 2 46 46 46 47 47 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 18 18 26 26 26 25 25 28 28 28 28 28 28 29 29 29 29 29 29 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 19 20 28 46 47 21 22 26 49 50 26 49 50 53 54 55 53 54 55 7 10 7 10 11 12 11 12 14 15 14 15 13 30 31 13 30 31 16 17 16 17 1 34 35 1 34 35 1 34 35 19 32 19 32 20 33 20 33 21 36 21 36 22 37 22 37 23 38 23 38 24 39 24 39 18 40 18 40 18 41 18 41 25 42 25 42 25 43 25 43 27 44 27 44 27 45 27 45 11 40 11 40 12 41 12 41 3 22 3 22 3 21 3 21 24 48 24 48 23 48 23 48 4 49 50 4 49 50 4 49 -0.9787 179.6964 -178.8962 60.9869 -59.0371 179.4637 0.0694 -166.548 -48.0969 70.9304 64.2227 -177.3262 -58.299 63.0696 -179.3183 -57.74 -167.7655 -50.1534 71.4249 11.5965 -168.7111 -165.6649 14.0275 51.2551 -130.9726 -131.2904 46.4818 43.1345 -139.6999 -134.3165 42.8492 -117.2433 5.8815 123.4843 63.0412 -173.834 -56.2313 47.6205 -135.7731 -132.6665 43.94 -176.3745 -59.3811 66.6193 59.8302 176.8237 -57.1759 -56.1921 60.8014 -173.1982 178.9402 0.5695 1.1038 -177.2669 -179.4056 1.1736 -1.5315 179.0477 178.2678 -1.157 1.0267 -178.3982 -178.8804 1.3446 -1.6002 178.6249 177.6174 -2.1997 0.8888 -178.9283 -177.946 3.3024 -1.2494 -180.0009 -0.0588 -179.7755 178.3183 -1.3984 0.9121 -179.1032 -179.6686 0.3161 0.1198 -179.5547 179.5447 -0.1298 1.0201 -179.3465 -179.205 0.4284 -0.0782 -179.8656 179.7373 -0.05 0.8023 -179.1973 179.5639 -0.4357 -179.9049 -0.1937 -0.6063 179.1049 179.5481 -0.4371 0.1873 -179.7979 179.8488 -0.7389 -0.4687 178.9435 179.5549 0.1795 -0.0768 -179.4522 -0.3996 179.9196 179.387 -0.2938 0.0421 179.723 -179.9583 -0.2774 -176.6619 65.1858 -51.1345 -57.3888 -175.5412 68.1385 63.2141 -54.9382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 381.7259999999997 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.3495 -1.8230 -2.3573 3.0004 -151.8988 -197.1333 -157.0288 11.0820 -2.3882 9.8109 16.7882 -28.4463 11.6582 11.0820 -2.3882 9.8109 -111.4937 -159.5533 12.1287 66.8440 -58.0784 -57.6480 64.3129 -57.7073 -26.3891 6.7982 -14317.9486 -5522.9550 -1010.4110 641.2355 58.3516 164.1930 215.5456 -40.3338 61.0535 -3731.6760 -2712.0866 -917.7293 334.0826 -197.4539 -16.0887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.7259999999997 AuxInfo=1/0/N:29,27,23,24,16,17,14,15,11,12,21,22,19,20,7,13,28,26,10,9,8,25,18,6,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55ClOONC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s8;s1s7;s9;s9;s10;s10;s2;s11s18;s12s18;s14;s15;s16;s17;s3s21s22;s2;s23s24;s4s26;s4;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s26;s27;s28;s28;s4;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1868801 0.0737075 0.0553283 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= 321 322 322 322 322 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 26565 NPrTT= 134072 LenC2= 20367 LenP2D= 61142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.50D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 325 325 325 325 325 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1631.32796526162 -1631.48145619351 -0.153490931888 -1631.73329685149 -0.251840657977 -1631.73699391353 -0.003697062046 -1631.78551897878 -0.048525065251 -1631.78824521778 -0.002726238994 -1631.78843642562 -0.000191207848 -1631.78849749576 -0.000061070134 -1631.78821333729 0.000284158470 -1631.78821316881 0.000000168477 -1631.78821436292 -0.000001194108 -1631.78821461311 -0.000000250189 -1631.78821468729 -0.000000074186 -1631.78821469068 -0.000000003389 -1631.78821469145 -0.000000000762 -1631.78821469165 -0.000000000203 -1631.78821469152 0.000000000127 -1631.78821469 17 1.626628996970e+03 -9.293072042825e+03 3.298808977872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1908558685. IVT= 391060 IEndB= 391060 NGot= 2818572288 MDV= 931635204 LenX= 931635204 LenY= 931512263 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= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37519213e-01 -7.17222928e-01 -9.27449908e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026456155 0.033512312 0.006877750 -0.017605531 -0.011358951 0.029984543 0.020470030 -0.023106150 0.012397274 0.005315703 0.010241546 -0.002521685 -0.011048128 0.040719754 0.004262996 -0.008155547 -0.004063651 0.003778303 -0.002449475 -0.006560941 0.005186071 0.060353515 0.007750368 -0.005813030 -0.004803867 0.000080604 -0.001225210 -0.034949817 -0.016199430 -0.000622516 -0.020617357 -0.002870465 -0.016044582 -0.019512336 -0.008633970 0.020307689 0.021027888 -0.021536720 -0.007713171 0.004604854 -0.007051586 0.005887790 0.002152189 -0.004103624 -0.009551773 0.011356646 0.006400274 -0.019053790 0.014307570 0.003178251 0.018157710 0.009359142 0.002251072 -0.008380403 0.004599288 0.001960339 -0.019781226 -0.004155828 -0.004709339 0.019358993 0.004158793 -0.005076769 0.014999603 -0.004861406 0.005208875 -0.010360526 0.005697746 0.003553910 -0.011762532 0.006863898 0.001003399 0.011280695 -0.010361856 0.011537294 -0.000011806 -0.014166806 0.008070483 -0.010884481 0.013076166 0.003568845 -0.001334983 0.007147362 -0.006257293 0.004656349 -0.006826286 0.006175397 -0.006665778 -0.007797452 -0.003589703 -0.000545414 0.004628731 0.004325490 -0.000917097 0.004656427 0.000754615 -0.004001244 0.004677780 0.000566579 0.003207794 0.005227717 0.001526331 -0.002130621 -0.002994170 -0.005858074 -0.000285693 -0.002141352 0.002632727 0.003928950 -0.003095611 0.003665481 -0.002796904 -0.005360797 -0.001703578 -0.003637096 -0.004810931 -0.002035424 0.003980649 -0.006460162 -0.000376576 -0.002600782 -0.005727126 -0.001113721 0.003553916 0.003989719 -0.004222754 0.002446866 0.003084976 -0.003181417 -0.007455268 0.003174131 0.001495604 -0.005988736 0.004177317 0.000176701 0.005472119 -0.001581964 -0.003192606 -0.010037723 0.003169012 0.004207522 -0.003057887 0.006593610 0.001712003 -0.000387224 -0.000060657 0.005248279 0.002464354 -0.001936382 -0.012821936 0.007570578 0.000882545 -0.002494046 -0.010351959 0.005839238 -0.006497440 -0.013419468 0.001771672 0.002924841 0.004636696 -0.004983052 0.003479199 -0.003634705 -0.009443612 -0.009311933 0.008577624 0.060353515 0.011063267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1631.83752490086 -1631.83754332991 -0.000018429054 -1631.83754322321 0.000000106706 -1631.83754339956 -0.000000176347 -1631.83754341127 -0.000000011714 -1631.83754341703 -0.000000005763 -1631.83754341720 -0.000000000162 -1631.83754341722 -0.000000000025 -1631.83754342 8 1.624505015694e+03 -9.155992631039e+03 3.231528402759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1908558685. IVT= 391060 IEndB= 391060 NGot= 2818572288 MDV= 931635204 LenX= 931635204 LenY= 931512263 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= 61425 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.674438 -18.796039 -18.793598 -13.988497 -9.970876 -9.967379 -9.955008 -9.948263 -9.926791 -9.918030 -9.917919 -9.917453 -9.916228 -9.913395 -9.913064 -9.911853 -9.911178 -9.909398 -9.909274 -9.907577 -9.907385 -9.906676 -9.906469 -9.905912 -9.905666 -9.905613 -9.904768 -9.903964 -9.903844 -9.153140 -6.978676 -6.965402 -6.965222 -0.973201 -0.970128 -0.826146 -0.794604 -0.778970 -0.775229 -0.761739 -0.737125 -0.704686 -0.692237 -0.681029 -0.679077 -0.674233 -0.670202 -0.659695 -0.630412 -0.603499 -0.579998 -0.566847 -0.561258 -0.554417 -0.546190 -0.543545 -0.538897 -0.523300 -0.494995 -0.493049 -0.481681 -0.465064 -0.449437 -0.441502 -0.433360 -0.427132 -0.421829 -0.412856 -0.408936 -0.405131 -0.399270 -0.395941 -0.391361 -0.385928 -0.381923 -0.377978 -0.376374 -0.373821 -0.373115 -0.364812 -0.358140 -0.352128 -0.348981 -0.338894 -0.333281 -0.331425 -0.327388 -0.325577 -0.322521 -0.318448 -0.313278 -0.308246 -0.301411 -0.297332 -0.294213 -0.286660 -0.281243 -0.278142 -0.246770 -0.242466 -0.240764 -0.234250 -0.229170 -0.224837 -0.218890 -0.199380 -0.175551 -0.172727 -0.072287 -0.047794 -0.039658 -0.034420 -0.032288 -0.027525 -0.014472 0.023320 0.029744 0.038244 0.066085 0.078822 0.086267 0.088652 0.090268 0.095552 0.097643 0.103747 0.108521 0.111573 0.116422 0.121000 0.128706 0.130273 0.136283 0.138084 0.140847 0.141796 0.146530 0.148795 0.153783 0.156540 0.158759 0.160336 0.164783 0.166494 0.169716 0.173612 0.176040 0.181559 0.189554 0.192184 0.197137 0.202162 0.206874 0.211878 0.213143 0.218472 0.220657 0.222247 0.225855 0.231317 0.244945 0.250845 0.257425 0.260598 0.262296 0.267333 0.271128 0.273511 0.278302 0.280651 0.287844 0.291501 0.295781 0.301996 0.306162 0.311489 0.313343 0.315871 0.322866 0.326245 0.329541 0.332875 0.337448 0.342890 0.346098 0.348682 0.353316 0.358740 0.363479 0.365329 0.368509 0.371671 0.376629 0.379369 0.382603 0.390198 0.390399 0.393218 0.401783 0.405012 0.406626 0.409805 0.415221 0.420486 0.423644 0.427419 0.433894 0.436342 0.442930 0.446455 0.448611 0.452070 0.456918 0.464944 0.466242 0.467229 0.479629 0.488534 0.495632 0.500119 0.511509 0.514826 0.528382 0.533957 0.548300 0.555156 0.564729 0.575204 0.577208 0.581561 0.591968 0.602567 0.606825 0.612751 0.621072 0.624349 0.632162 0.635923 0.641470 0.649874 0.650483 0.664293 0.673079 0.681674 0.690150 0.700740 0.706157 0.708616 0.711620 0.728508 0.740611 0.744944 0.762665 0.767446 0.773252 0.788722 0.810008 0.827356 0.843928 0.851659 0.862281 0.879051 0.881864 0.890847 0.895999 0.905822 0.914009 0.921519 0.927740 0.932541 0.948087 0.961009 0.965853 0.970477 0.972958 0.977743 0.993527 1.001140 1.010110 1.015670 1.031638 1.041890 1.051242 1.056186 1.059837 1.071448 1.081229 1.101668 1.104335 1.112949 1.117973 1.128610 1.136930 1.155484 1.158571 1.169109 1.172931 1.185988 1.203185 1.218450 1.228567 1.241539 1.245002 1.282877 1.284488 1.304072 1.311258 1.355582 1.412436 1.421463 1.458966 1.479791 1.487328 1.511571 1.519078 1.723636 1.810008 5.918343 5.919468 5.940583 8.706593 22.269913 22.397173 22.410571 22.495455 22.511184 22.540201 22.551654 22.557089 22.572694 22.574397 22.581904 22.584923 22.612808 22.627548 22.646702 22.658655 22.678197 22.685700 22.697865 22.712836 22.727407 22.779396 22.782458 22.791376 22.802859 31.479961 41.516811 41.566200 217.585314 137.017123 29.116924 29.116023 22.050105 15.957251 15.956743 15.958312 15.957990 15.958154 15.954067 15.953963 15.955213 15.958879 15.953513 15.953807 15.954571 15.953954 15.954138 15.954375 15.954303 15.955590 15.954136 15.955942 15.955796 15.954391 15.955989 15.954203 15.954364 15.954257 21.398320 20.479976 20.497249 20.497511 2.584201 2.528134 1.771124 1.478970 1.510738 1.550687 2.057771 1.811431 1.687644 1.677629 1.617353 1.622244 1.618090 1.734203 1.825745 1.816387 1.602239 1.684116 1.437256 1.524651 1.509378 1.471744 1.572791 1.526594 1.533973 1.466510 1.201734 1.470702 1.153769 1.154298 1.358505 1.256869 1.281395 1.223616 1.325932 1.355395 1.325886 1.304641 1.322131 1.351007 1.406627 1.148291 1.203531 1.211773 1.324409 1.257872 1.393215 1.315802 1.336299 1.321629 1.478130 1.685935 1.332992 1.488239 1.268901 1.391406 1.190711 1.366150 1.470020 1.382636 1.689910 1.505251 1.590997 1.970245 1.505717 1.652370 2.035534 2.161285 1.152618 1.182617 1.178811 1.433931 1.683042 1.530676 1.640320 1.529412 1.330714 1.425992 1.444507 1.576255 1.604181 2.291601 1.751223 1.482295 1.822931 1.254816 1.179541 1.294788 1.389858 1.259807 1.464569 1.668479 1.401875 1.450431 1.180018 1.329159 1.334781 1.247032 1.171048 1.275915 1.347310 1.268005 1.314327 1.261491 1.429842 1.454678 1.398839 1.237227 1.240672 1.433087 1.388526 1.372335 1.396158 1.436450 1.256696 1.261398 1.288926 1.414011 1.258819 1.364069 1.300560 1.087973 1.428589 1.586548 1.350574 1.394927 1.648633 1.283962 1.390724 1.258625 1.305891 1.243377 1.667423 1.346562 1.587212 1.611984 1.468686 1.361092 1.473681 1.805298 1.548146 1.562247 1.324695 1.577087 1.432113 1.479523 1.494783 1.676335 1.649840 1.561789 1.517233 2.160349 1.823814 1.747845 1.890936 1.635466 1.739656 1.542866 1.726000 1.703261 1.690186 1.893801 1.794093 1.836709 1.912004 2.002226 1.961714 1.863017 2.211101 1.831583 1.779533 2.260331 1.783883 2.051610 2.147712 2.101773 1.883878 1.963518 1.676623 1.957702 2.194587 2.229516 1.967294 2.061063 2.109271 1.822728 2.154540 2.388083 2.245546 2.077152 2.157375 2.202812 2.058728 2.594964 1.966300 2.275570 2.394599 2.366101 2.029469 2.300698 2.086670 2.721787 2.857622 2.775205 2.608033 2.897488 2.165657 2.232441 2.280360 2.365161 2.223348 2.429723 2.545402 2.552631 2.470029 2.396586 2.914011 2.613907 2.605716 2.342511 2.501181 2.277481 2.221522 2.495032 2.696013 2.771677 2.764336 2.995937 2.774595 2.673523 2.890314 2.786289 2.870453 2.852871 2.784054 2.810178 2.734176 2.871781 3.024540 2.799780 2.768518 2.881203 2.964911 2.966381 2.799507 3.008607 3.069662 2.760242 2.685654 3.097811 3.049210 2.592185 2.899474 2.847637 2.662502 2.838284 2.796242 2.689409 2.627019 2.699618 2.721573 2.675893 2.656288 2.759037 2.945596 2.768821 2.839742 2.772170 2.961052 2.923306 2.729566 3.084225 3.023470 2.810014 2.832187 2.831943 2.816272 2.887876 3.261116 2.960341 3.044496 2.990369 5.056104 5.364052 16.522274 16.533106 16.562448 34.778431 57.409757 57.405949 57.406289 57.403290 57.412391 57.404519 57.395674 57.405669 57.405795 57.404827 57.406153 57.403174 57.400911 57.384125 57.381377 57.398340 57.402058 57.396195 57.404021 57.401498 57.399875 57.381305 57.381235 57.381631 57.405748 80.073567 105.845473 105.841469 561.752653 1.624505015694D+03 PT19476.900S 2017-07-23T14:30:05.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74380 1.22407 0.97371 1.01174 1.08090 0.91651 1.79561 1.79137 1.80193 0.22796 0.22822 0.22760 0.83216 0.77900 0.91077 0.80319 0.71371 0.95457 1.13217 0.85951 0.93446 0.88790 1.01049 1.25459 1.21963 0.17549 0.42031 0.35534 1.13223 0.85949 0.94685 0.88089 1.20870 1.17962 1.09814 0.42615 0.39962 0.28089 1.15935 0.83102 0.83898 0.73932 0.95030 1.15740 0.94743 0.13050 0.36703 0.15114 1.17432 0.81373 0.74370 0.52234 0.90544 0.91868 0.78526 -0.08868 0.01197 0.30651 1.17440 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0.19716 0.51737 0.18561 0.51977 0.24906 0.52024 0.25373 0.52102 0.23916 0.52009 0.23514 0.52063 0.22700 0.51622 0.23021 0.51581 0.23212 0.51956 0.26127 0.52148 0.24735 0.52120 0.24693 0.52273 0.28261 0.51511 0.24986 0.52060 0.24698 0.51707 0.25376 0.52032 0.28080 0.51369 0.23741 0.49385 0.15261 0.51659 0.25172 0.51729 0.25154 0.51988 0.28467 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.016834 -0.249907 -0.412574 -0.272456 -0.093261 0.159374 -0.498420 0.402105 0.400103 0.383772 -0.436287 -0.387432 -0.687360 -0.366019 -0.371362 -0.426315 -0.412143 0.349490 -0.393813 -0.392135 -0.379103 -0.449572 -0.243528 -0.236139 0.313224 -0.312106 -0.250729 -0.402857 -0.639869 0.259894 0.249462 0.247859 0.248842 0.286203 0.297015 0.231170 0.226030 0.239813 0.244764 0.252368 0.253568 0.252066 0.219168 0.231168 0.231872 0.194661 0.235030 0.232412 0.229164 0.198878 0.248899 0.353544 0.231687 0.231169 0.195449 0.00000 -9.96738 -9.95501 -9.94826 -9.92679 -9.91803 -9.91792 -9.91745 -9.91623 -9.91340 -9.91306 -9.91185 -9.91118 -9.90940 -9.90927 -9.90758 -9.90739 -9.90668 -9.90647 -9.90591 -9.90567 -9.90561 -9.90477 -9.90396 -9.90384 -9.15314 -6.97868 -6.96540 -6.96522 -0.97320 -0.97013 -0.82615 -0.79460 -0.77897 -0.77523 -0.76174 -0.73713 -0.70469 -0.69224 -0.68103 -0.67908 -0.67423 -0.67020 -0.65969 -0.63041 -0.60350 -0.58000 -0.56685 -0.56126 -0.55442 -0.54619 -0.54355 -0.53890 -0.52330 -0.49499 -0.49305 -0.48168 -0.46506 -0.44944 -0.44150 -0.43336 -0.42713 -0.42183 -0.41286 -0.40894 -0.40513 -0.39927 -0.39594 -0.39136 -0.38593 -0.38192 -0.37798 -0.37637 -0.37382 -0.37312 -0.36481 -0.35814 -0.35213 -0.34898 -0.33889 -0.33328 -0.33142 -0.32739 -0.32558 -0.32252 -0.31845 -0.31328 -0.30825 -0.30141 -0.29733 -0.29421 -0.28666 -0.28124 -0.27814 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0.51483 0.52838 0.53396 0.54830 0.55516 0.56473 0.57520 0.57721 0.58156 0.59197 0.60257 0.60682 0.61275 0.62107 0.62435 0.63216 0.63592 0.64147 0.64987 0.65048 0.66429 0.67308 0.68167 0.69015 0.70074 0.70616 0.70862 0.71162 0.72851 0.74061 0.74494 0.76267 0.76745 0.77325 0.78872 0.81001 0.82736 0.84393 0.85166 0.86228 0.87905 0.88186 0.89085 0.89600 0.90582 0.91401 0.92152 0.92774 0.93254 0.94809 0.96101 0.96585 0.97048 0.97296 0.97774 0.99353 1.00114 1.01011 1.01567 1.03164 1.04189 1.05124 1.05619 1.05984 1.07145 1.08123 1.10167 1.10434 1.11295 1.11797 1.12861 1.13693 1.15548 1.15857 1.16911 1.17293 1.18599 1.20318 1.21845 1.22857 1.24154 1.24500 1.28288 1.28449 1.30407 1.31126 1.35558 1.41244 1.42146 1.45897 1.47979 1.48733 1.51157 1.51908 1.72364 1.81001 5.91834 5.91947 5.94058 8.70659 22.26991 22.39717 22.41057 22.49546 22.51118 22.54020 22.55165 22.55709 22.57269 22.57440 22.58190 22.58492 22.61281 22.62755 22.64670 22.65865 22.67820 22.68570 22.69787 22.71284 22.72741 22.77940 22.78246 22.79138 22.80286 31.47996 41.51681 41.56620 217.58531 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 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22405 0.97397 1.01214 1.08017 0.92780 1.79772 1.78992 1.79989 0.22829 0.22885 0.22810 0.85300 0.75397 0.88072 0.88419 0.74372 0.93328 1.13232 0.85936 0.94353 0.90859 0.98198 1.22077 1.22885 0.18835 0.40280 0.40070 1.13231 0.85943 0.94900 0.89895 1.20590 1.04197 1.20519 0.44646 0.27761 0.41447 1.15933 0.83112 0.83214 0.73602 0.90056 1.21676 0.93085 0.09652 0.47532 0.12916 1.17436 0.81375 0.74555 0.47528 0.89078 0.91126 0.78584 -0.09802 -0.05615 0.25531 1.17438 0.81383 0.74044 0.49659 0.87717 0.89891 0.79508 -0.10656 -0.07460 0.22084 1.17425 0.81410 0.71923 0.71572 0.93560 0.86333 0.88277 0.20867 0.08754 0.13141 1.17433 0.81383 0.74336 0.50386 0.89854 0.86474 0.84416 -0.10574 -0.00592 -0.01400 1.17433 0.81382 0.74370 0.50511 0.87435 0.87834 0.85194 -0.05424 -0.03958 -0.03954 1.17438 0.81381 0.74829 0.49490 0.89366 0.81668 0.88108 -0.10145 0.11400 -0.13976 1.17439 0.81388 0.74881 0.57699 0.91524 0.85231 0.84146 0.06873 0.21056 0.20249 1.17440 0.81396 0.75261 0.56013 0.92680 0.85062 0.82961 0.07736 0.17573 0.21124 1.17450 0.81404 0.73397 0.79323 0.90618 0.76440 0.89886 0.23790 0.11375 0.16464 1.17440 0.81392 0.75297 0.56283 0.85490 0.89942 0.85091 0.11698 0.12696 0.21954 1.17439 0.81395 0.75202 0.55853 0.88550 0.87886 0.84353 0.18686 0.08153 0.20417 1.17440 0.81394 0.75314 0.55860 0.91029 0.81017 0.88594 0.09562 0.21371 0.17330 1.17437 0.81400 0.74923 0.56125 0.90836 0.81348 0.89276 0.06971 0.20950 0.22459 1.17447 0.81401 0.77586 0.31929 0.76992 0.88455 0.87470 -0.05496 0.05096 0.05362 1.17430 0.81409 0.74319 0.54910 0.92643 0.86103 0.85411 0.06876 0.17366 0.20563 1.17434 0.81408 0.74757 0.55762 0.91740 0.86735 0.84562 0.05923 0.20380 0.19419 1.17433 0.81410 0.74790 0.54845 0.89300 0.88513 0.85396 0.19969 0.07236 0.16601 1.17432 0.81413 0.74256 0.54062 0.86966 0.90502 0.86206 0.10379 0.19670 0.18554 1.17441 0.81412 0.75475 0.52565 0.90425 0.80415 0.89643 0.03212 0.17414 0.14839 1.17441 0.81412 0.75403 0.53147 0.90713 0.80958 0.88745 0.05897 0.21804 0.08423 1.17448 0.81402 0.77563 0.33305 0.84455 0.79017 0.88655 0.04709 0.01300 0.04875 1.17443 0.81410 0.74874 0.61922 0.80938 0.89552 0.87570 0.04726 0.15412 0.14376 1.17442 0.81416 0.75444 0.54340 0.92217 0.80382 0.87559 0.14859 0.17331 0.03811 1.17432 0.81421 0.73162 0.63446 0.82895 0.90698 0.89747 0.03919 0.19388 0.16927 1.17429 0.81445 0.73384 0.68074 0.80277 0.93391 0.93715 0.09586 0.21542 0.23280 0.51130 0.21170 0.51129 0.25134 0.51766 0.25070 0.51513 0.22861 0.51106 0.19952 0.51342 0.22707 0.51586 0.22473 0.51534 0.23126 0.51618 0.22936 0.51729 0.25067 0.51605 0.23315 0.51184 0.23786 0.51136 0.23697 0.51345 0.26815 0.51608 0.25768 0.51611 0.25825 0.51458 0.29255 0.51249 0.25461 0.51579 0.25546 0.51366 0.26252 0.51118 0.28344 0.50654 0.23843 0.48487 0.16109 0.51278 0.25699 0.51274 0.26334 0.51109 0.29433 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.083609 -0.267246 -0.431294 -0.307774 0.102052 0.163919 -0.532617 0.282848 0.291760 0.304412 -0.404860 -0.372461 -0.601467 -0.372825 -0.379347 -0.389094 -0.417257 0.337580 -0.370305 -0.381202 -0.354937 -0.394397 -0.228429 -0.239441 0.272713 -0.282211 -0.248007 -0.390355 -0.621216 0.276993 0.237370 0.231640 0.256262 0.289421 0.259505 0.259410 0.253409 0.254460 0.232038 0.250800 0.250299 0.251664 0.218402 0.226239 0.225641 0.192865 0.232905 0.228747 0.223818 0.205377 0.255030 0.354039 0.230236 0.223921 0.194574 0.00000 -5.93354199e-01 -1.29762989e+00 -1.15047427e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5082 -3.2982 -2.9242 4.6588 -152.4751 -187.2603 -168.7377 11.9548 6.4425 7.7335 17.0159 -17.7693 0.7533 11.9548 6.4425 7.7335 -155.4899 -322.7397 -20.6845 63.2414 -36.3282 -67.5051 18.1915 -55.9230 -49.4294 28.3626 -15233.2059 -6570.6871 -795.7753 431.3321 160.6580 -438.2438 103.8021 -130.5492 -124.1623 -4099.1723 -2831.1144 -1121.9867 129.5306 -162.0572 -123.8717 0 -1631.8375434 7.501E-9 3.292E-5 12.6509333,-13.2110266,0.5600933,8.8881287,4.7898321,5.7496352 C01 [X(C25H26Cl1N1O2)] -0.5933542 -1.2976299 -1.1504743 @ 0.000047777 -0.000082823 -0.000037406 -0.000040780 0.000016707 -0.000049262 0.000014687 -0.000007308 0.000020398 0.000000258 0.000004370 -0.000005642 -0.000041780 0.000031033 0.000025181 0.000029688 -0.000009701 -0.000039349 -0.000016866 -0.000030562 0.000043607 0.000144706 0.000009496 0.000009809 0.000001975 0.000029999 0.000012670 -0.000094425 -0.000018195 0.000029298 -0.000150574 -0.000030409 -0.000014949 -0.000082302 -0.000004119 -0.000001965 -0.000062241 0.000152954 0.000019909 0.000028924 -0.000027471 -0.000017500 0.000038432 -0.000060133 -0.000012037 0.000067741 -0.000013598 -0.000050528 0.000038931 0.000007573 -0.000009463 -0.000023482 -0.000009287 0.000020744 0.000107865 0.000061160 -0.000033347 0.000000377 -0.000009893 0.000014841 -0.000003357 0.000036739 0.000025010 -0.000037340 0.000030038 0.000008671 -0.000017180 -0.000011142 0.000004559 0.000013323 -0.000010554 -0.000023802 -0.000021095 -0.000008690 -0.000016321 0.000033026 -0.000046149 0.000086483 0.000003417 0.000014358 0.000013151 0.000014784 -0.000021857 0.000008796 -0.000037791 -0.000003364 -0.000006684 0.000031290 0.000023654 -0.000021118 0.000016948 0.000001826 0.000020238 0.000028187 0.000016579 -0.000006634 0.000011395 0.000001744 0.000008916 -0.000007506 -0.000021399 -0.000009917 -0.000005813 -0.000022864 -0.000025594 0.000001928 0.000000983 0.000010514 0.000000481 0.000006225 -0.000003112 -0.000016926 -0.000011310 0.000013628 -0.000018820 -0.000004771 0.000006805 -0.000006270 -0.000016683 0.000005661 0.000007743 0.000007302 0.000001398 -0.000001055 -0.000002682 -0.000003041 0.000005672 -0.000006966 0.000012711 -0.000006168 -0.000003290 -0.000004055 -0.000008796 0.000000950 0.000003246 -0.000002563 0.000003697 -0.000022765 -0.000002872 0.000007767 -0.000016928 -0.000004754 -0.000004901 -0.000002657 -0.000001240 0.000014780 -0.000002987 -0.000001401 0.000015146 -0.000000697 0.000001717 0.000006294 0.000001728 -0.000001591 -0.000008260 0.000000789 0.000002683 0.000002991 0.000001047 0.000012431 -0.000002490 0.000001320 0.000008604 0.000006507 0.000006632 381.7259999999997 AuxInfo=1/0/N:29,27,23,24,16,17,14,15,11,12,21,22,19,20,7,13,28,26,10,9,8,25,18,6,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55ClOONC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s8;s1s7;s9;s9;s10;s10;s2;s11s18;s12s18;s14;s15;s16;s17;s3s21s22;s2;s23s24;s4s26;s4;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s26;s27;s28;s28;s4;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000147901 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C25H26ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.7259999999997 0 1 AuxInfo=1/0/N:29,27,23,24,16,17,14,15,11,12,21,22,19,20,7,13,28,26,10,9,8,25,18,6,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55ClOONC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s8;s1s7;s9;s9;s10;s10;s2;s11s18;s12s18;s14;s15;s16;s17;s3s21s22;s2;s23s24;s4s26;s4;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s26;s27;s28;s28;s4;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5421.inp" -scrdir="/scratch/" chk=000147901-Freq.chk nprocshared=8 mem=21GB #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 000147901 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000050 0.083879 0.023197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.786285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2668.1217180391 350 812 350 108 108 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 55 55 55 1.00e+00 60 F C25H26ClNO2 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 0 381.7259999999997 AuxInfo=1/0/N:29,27,23,24,16,17,14,15,11,12,21,22,19,20,7,13,28,26,10,9,8,25,18,6,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55ClOONC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s6;s8;s8;s1s7;s9;s9;s10;s10;s2;s11s18;s12s18;s14;s15;s16;s17;s3s21s22;s2;s23s24;s4s26;s4;s7;s7;s11;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s26;s26;s27;s28;s28;s4;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1868802 0.0737075 0.0553283 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= 26565 NPrTT= 134072 LenC2= 20367 LenP2D= 61142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.50D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 325 325 325 325 325 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1631.42755104350 -1631.55912214376 -0.131571100256 -1631.78809614022 -0.228973996465 -1631.79206855405 -0.003972413824 -1631.83355579717 -0.041487243123 -1631.83723438516 -0.003678587989 -1631.83740771668 -0.000173331520 -1631.83745279790 -0.000045081219 -1631.83745819522 -0.000005397326 -1631.83759792829 -0.000139733067 -1631.83759804952 -0.000000121228 -1631.83759816148 -0.000000111963 -1631.83759852664 -0.000000365156 -1631.83759855241 -0.000000025768 -1631.83759855407 -0.000000001668 -1631.83759855415 -0.000000000076 -1631.83759855420 -0.000000000045 -1631.83759855 17 1.624504769340e+03 -9.155992156819e+03 3.231528070885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1908559265. IVT= 391640 IEndB= 391640 NGot= 2818572288 MDV= 931634624 LenX= 931634624 LenY= 931511683 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= 61425 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1908184010. 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= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 8.79D+02 1.35D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 2.01D+02 2.10D+00. 165 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 6.92D-01 9.44D-02. 165 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 4.27D-04 1.47D-03. 110 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 6.13D-08 1.57D-05. 14 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 7.64D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 3.55D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 787 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.202 -7.983 329.357 2.232 -10.342 203.991 711.992 -30.197 607.109 20.387 -31.749 415.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7039.700S 2017-07-23T14:44:58.000+02:00 -100.67444 -18.79605 -18.79359 -13.98850 -9.97089 -9.96738 -9.95501 -9.94826 -9.92679 -9.91804 -9.91792 -9.91746 -9.91623 -9.91339 -9.91308 -9.91187 -9.91117 -9.90940 -9.90928 -9.90758 -9.90738 -9.90669 -9.90647 -9.90592 -9.90566 -9.90561 -9.90477 -9.90398 -9.90385 -9.15314 -6.97868 -6.96540 -6.96522 -0.97321 -0.97013 -0.82614 -0.79461 -0.77897 -0.77524 -0.76174 -0.73713 -0.70469 -0.69224 -0.68103 -0.67908 -0.67423 -0.67020 -0.65970 -0.63041 -0.60350 -0.58000 -0.56685 -0.56126 -0.55442 -0.54619 -0.54355 -0.53890 -0.52330 -0.49500 -0.49305 -0.48168 -0.46507 -0.44943 -0.44151 -0.43336 -0.42713 -0.42183 -0.41286 -0.40894 -0.40513 -0.39927 -0.39594 -0.39136 -0.38593 -0.38192 -0.37798 -0.37638 -0.37382 -0.37311 -0.36481 -0.35815 -0.35213 -0.34898 -0.33889 -0.33328 -0.33142 -0.32739 -0.32558 -0.32252 -0.31845 -0.31328 -0.30825 -0.30141 -0.29734 -0.29422 -0.28666 -0.28124 -0.27814 -0.24677 -0.24247 -0.24077 -0.23426 -0.22917 -0.22484 -0.21889 -0.19938 -0.17555 -0.17273 -0.07229 -0.04780 -0.03966 -0.03442 -0.03229 -0.02752 -0.01448 0.02332 0.02974 0.03825 0.06609 0.07882 0.08626 0.08864 0.09027 0.09555 0.09764 0.10375 0.10852 0.11157 0.11642 0.12100 0.12870 0.13027 0.13628 0.13808 0.14085 0.14179 0.14653 0.14879 0.15378 0.15654 0.15876 0.16033 0.16478 0.16649 0.16971 0.17361 0.17604 0.18156 0.18956 0.19215 0.19714 0.20215 0.20687 0.21186 0.21314 0.21846 0.22066 0.22224 0.22586 0.23132 0.24493 0.25085 0.25742 0.26061 0.26229 0.26734 0.27109 0.27351 0.27830 0.28065 0.28784 0.29148 0.29577 0.30198 0.30616 0.31148 0.31333 0.31586 0.32287 0.32623 0.32954 0.33286 0.33742 0.34289 0.34610 0.34869 0.35330 0.35873 0.36345 0.36534 0.36849 0.37167 0.37663 0.37936 0.38260 0.39019 0.39042 0.39321 0.40178 0.40499 0.40662 0.40980 0.41522 0.42048 0.42364 0.42741 0.43389 0.43633 0.44292 0.44646 0.44860 0.45208 0.45692 0.46494 0.46624 0.46723 0.47962 0.48853 0.49563 0.50011 0.51150 0.51481 0.52838 0.53394 0.54829 0.55513 0.56472 0.57518 0.57720 0.58155 0.59197 0.60257 0.60680 0.61275 0.62107 0.62434 0.63217 0.63591 0.64147 0.64984 0.65046 0.66427 0.67309 0.68167 0.69012 0.70074 0.70615 0.70861 0.71162 0.72848 0.74060 0.74493 0.76265 0.76743 0.77323 0.78872 0.81000 0.82736 0.84393 0.85166 0.86228 0.87905 0.88186 0.89084 0.89600 0.90582 0.91401 0.92152 0.92774 0.93254 0.94808 0.96101 0.96585 0.97048 0.97296 0.97774 0.99352 1.00113 1.01010 1.01567 1.03162 1.04188 1.05122 1.05618 1.05984 1.07143 1.08122 1.10167 1.10433 1.11295 1.11797 1.12861 1.13693 1.15548 1.15857 1.16910 1.17293 1.18598 1.20317 1.21845 1.22856 1.24153 1.24500 1.28288 1.28449 1.30405 1.31126 1.35558 1.41242 1.42146 1.45897 1.47979 1.48732 1.51157 1.51908 1.72361 1.81002 5.91834 5.91944 5.94058 8.70659 22.26991 22.39717 22.41056 22.49546 22.51118 22.54020 22.55166 22.55708 22.57269 22.57439 22.58190 22.58491 22.61280 22.62755 22.64670 22.65865 22.67819 22.68570 22.69787 22.71282 22.72740 22.77939 22.78244 22.79137 22.80285 31.47996 41.51680 41.56620 217.58531 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.083625 -0.267254 -0.431261 -0.307784 0.101746 0.164154 -0.532478 0.282947 0.291847 0.304439 -0.404728 -0.372586 -0.601510 -0.372789 -0.379556 -0.389148 -0.417184 0.337545 -0.370395 -0.381151 -0.354985 -0.394270 -0.228441 -0.239404 0.272650 -0.282246 -0.248077 -0.390340 -0.621193 0.276962 0.237323 0.231625 0.256303 0.289433 0.259513 0.259411 0.253446 0.254410 0.232027 0.250855 0.250285 0.251686 0.218367 0.226245 0.225634 0.192881 0.232920 0.228774 0.223815 0.205381 0.255026 0.354046 0.230230 0.223909 0.194569 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.083625 -0.267254 -0.077215 -0.052759 0.101746 0.164154 -0.018193 0.282947 0.291847 0.304439 -0.173103 -0.116282 -0.052564 -0.113379 -0.126110 -0.134739 -0.185157 0.337545 -0.119540 -0.130866 -0.103299 -0.175904 -0.002196 -0.013770 0.272650 0.143555 -0.019303 0.038856 0.027515 0.00000 6.92979658e-01 -1.31758483e+00 1.06940074e+00 4.40201823e+02 -7.98304710e+00 3.29357371e+02 2.23226071e+00 -1.03419049e+01 2.03991260e+02 -3.9834 0.0008 0.0011 0.0019 2.3051 4.6709 16.0382 20.4704 28.1160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0007 20.4098 28.0581 37.6037 40.6459 49.7872 51.8027 54.9685 60.7379 70.5757 77.0282 95.1417 111.9480 131.4818 144.6934 148.4608 163.5368 175.9994 195.4373 209.3758 218.5478 231.4860 258.3292 287.7082 294.1947 312.8082 346.1457 366.3383 367.0877 387.3444 401.4249 403.9955 412.5206 417.2305 450.3830 473.4580 499.5870 517.0941 526.5200 541.6504 583.0235 595.9283 615.1762 624.1987 632.8125 641.2401 664.8783 670.6660 698.4412 706.0687 728.7518 741.3229 761.7750 776.4089 789.0223 798.5686 807.9161 812.6019 821.1861 837.0393 839.6967 845.8250 852.3621 903.5406 923.7951 939.0537 945.2858 959.1543 966.8838 970.8555 977.5182 979.9070 986.4264 987.9405 994.1590 1003.2002 1004.2373 1021.1178 1042.3734 1047.0940 1058.8182 1084.7221 1085.4187 1105.0133 1116.6564 1121.3338 1134.9879 1143.9857 1153.0142 1169.9581 1172.1755 1177.4595 1181.8574 1186.3520 1192.3329 1223.9032 1229.7271 1245.9437 1249.7756 1260.0469 1275.6146 1276.2024 1288.7079 1305.7738 1309.9626 1319.3838 1325.4812 1326.8090 1356.9935 1369.6970 1378.1398 1391.1919 1418.4954 1423.2654 1431.8650 1436.8723 1453.1962 1454.6311 1469.1785 1471.7731 1475.0500 1479.5083 1487.6693 1495.7205 1496.9919 1499.5861 1566.4466 1571.4743 1582.8598 1590.0649 1605.2193 1616.1003 1619.5239 2881.4416 2895.8654 2949.9199 2992.3464 3018.9922 3025.5518 3047.8877 3058.6895 3078.7948 3087.3033 3111.7166 3120.8425 3127.6581 3136.1242 3140.3800 3140.6287 3143.3972 3146.1444 3148.7428 3151.0404 3163.9075 3164.9141 3168.0884 3172.7831 3451.0114 3580.7861 5.2714 6.5057 4.8765 4.1890 6.5097 4.7667 3.9661 4.2116 3.5219 4.0873 2.7934 3.0178 2.6654 4.4453 2.9160 4.1359 4.6314 4.2819 5.1275 3.6314 4.7952 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