Gaussian 09 GINC-KIMIK2072 CBGUSER 000253986 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 359.12149999999974 0 1 AuxInfo=1/0/N:25,11,12,24,16,17,18,19,22,23,20,21,7,10,9,14,15,8,13,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,7.3,8.3,16.3,17.3,19.3,24.1/rA:55ClClOO1NNCCCCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9;s9;s3s4s8;s10;s6;s14;s14;s15s16;s15s17;s6;s6;s1s20;s2s21;s3;s24;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16314.inp" -scrdir="/scratch/" chk=000253986.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253986 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 22 23 13 24 13 8 10 30 15 20 21 8 9 26 27 13 28 11 12 29 14 31 32 33 34 35 36 37 38 16 17 18 19 18 39 19 40 41 42 22 43 44 23 45 46 47 48 49 50 25 51 52 53 54 55 1.7868 1.7911 1.3753 1.4615 1.206 1.4855 1.4878 1.0267 1.4238 1.4837 1.4892 1.5391 1.5434 1.1088 1.1091 1.5358 1.1251 1.5338 1.5339 1.1201 1.5087 1.1176 1.1138 1.0955 1.0957 1.0952 1.0956 1.0953 1.0958 1.4026 1.401 1.4149 1.413 1.3918 1.0911 1.3937 1.091 1.0886 1.0879 1.5329 1.1152 1.1179 1.5326 1.1136 1.1156 1.1077 1.1052 1.1067 1.106 1.5152 1.1046 1.1048 1.0971 1.1007 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 13 8 8 10 15 15 20 8 8 8 9 9 26 5 5 5 7 7 13 7 7 7 11 11 12 5 5 5 14 14 31 9 9 9 33 33 34 9 9 9 36 36 37 3 3 4 10 10 16 6 6 18 14 14 18 14 14 19 15 15 16 15 15 17 6 6 6 22 22 43 6 6 6 23 23 45 1 1 1 20 20 47 2 2 2 21 21 49 3 3 3 25 25 51 24 24 24 53 53 54 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 25 25 25 25 25 25 24 10 30 30 20 21 21 9 26 27 26 27 27 7 13 28 13 28 28 11 12 29 12 29 29 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 4 8 8 16 17 17 18 19 19 18 39 39 19 40 40 16 41 41 17 42 42 22 43 44 43 44 44 23 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 25 51 52 51 52 52 53 54 55 54 55 55 118.3618 114.5242 110.535 110.7562 118.7355 118.7805 114.2669 112.4552 109.4616 109.8738 109.7048 109.7672 105.3321 115.4086 104.3111 109.6149 108.5327 109.9053 108.7672 109.8489 111.1489 108.5854 110.5508 108.2866 108.3397 114.9288 106.1879 108.9089 110.1163 110.9637 105.1872 111.212 111.5062 111.797 107.2753 107.2969 107.5151 111.179 111.7057 111.3941 107.3788 107.243 107.7178 122.6375 107.7118 129.6375 120.3783 120.7501 118.8706 120.2302 120.8035 118.7863 120.961 119.7818 119.257 120.9844 119.8506 119.1649 120.2113 120.6485 119.1337 120.1854 120.8955 118.9189 113.0266 108.6482 108.7329 110.4894 110.1909 105.4534 107.5956 111.1888 112.1916 109.9155 110.4376 105.5296 108.0385 108.0675 107.9523 112.1135 112.566 107.9353 107.9189 108.2091 108.1976 112.3038 112.1313 107.9381 109.819 108.4864 101.0172 112.6138 113.307 110.8898 111.5554 110.9865 111.4944 107.2245 107.8918 107.4808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 24 24 13 13 13 10 10 10 30 30 30 8 8 8 30 30 30 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 5 5 7 7 28 28 7 7 7 12 12 12 29 29 29 7 7 7 11 11 11 29 29 29 5 5 31 31 32 32 10 10 17 17 10 10 16 16 6 6 19 19 6 6 18 18 14 14 39 39 14 14 40 40 6 6 6 43 43 43 44 44 44 6 6 6 45 45 45 46 46 46 3 3 3 51 51 51 52 52 52 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 13 13 24 24 24 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 4 8 25 51 52 7 13 28 7 13 28 14 31 32 14 31 32 18 19 18 19 22 43 44 22 43 44 23 45 46 23 45 46 5 13 28 5 13 28 5 13 28 11 12 29 11 12 29 11 12 29 3 4 3 4 3 4 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 17 16 17 16 17 18 39 18 39 19 40 19 40 16 41 16 41 17 42 17 42 15 41 15 41 15 42 15 42 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49 50 53 54 55 53 54 55 53 54 55 0.437 179.2353 -77.8751 45.5919 162.2153 88.9185 -152.1128 -35.7922 -37.0162 81.9525 -161.7269 -72.5165 165.4882 52.6711 53.3029 -68.6924 178.4905 -21.7603 163.1749 -168.4752 16.4599 -70.2112 166.7747 52.4822 77.9432 -45.0709 -159.3634 -97.2126 142.3764 24.4555 114.6484 -5.7627 -123.6835 -169.6455 73.7476 -45.0859 -47.4379 -164.0447 77.1217 67.7716 -48.8352 -167.6688 -166.6408 70.6886 -48.3904 71.2893 -51.3814 -170.4603 -43.9979 -166.6685 74.2525 118.4569 -62.8572 -118.001 60.6849 1.5475 -179.7667 -179.9647 60.3448 -60.0506 -56.9413 -176.6317 62.9729 61.6003 -58.0902 -178.4856 179.4365 59.5027 -61.0111 57.1718 -62.762 176.7241 -61.3375 178.7287 58.2149 -76.0218 103.6126 43.8226 -136.5431 159.8691 -20.4965 179.655 -0.4838 0.0139 179.875 -179.6806 0.2075 -0.0408 179.8472 -174.8408 4.2217 0.3228 179.3853 174.7857 -5.0588 -0.3492 179.8063 -0.1581 -179.2347 179.98 0.9034 0.2119 -179.9406 -179.6769 0.1706 179.6558 60.683 -61.2421 -58.3574 -177.3303 60.7447 57.7779 -61.1949 176.88 178.6458 59.4617 -62.2875 -60.1427 -179.3267 58.9241 55.8913 -63.2927 174.9581 -51.2041 68.3032 -171.9061 -172.2173 -52.71 67.0808 60.9098 -179.583 -59.7922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 330 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= 23871 NPrTT= 117016 LenC2= 19065 LenP2D= 56835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.58D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00207 0.00259 0.00275 0.00312 0.00322 0.00337 0.00372 0.00408 0.00464 0.00603 0.00617 0.00754 0.00773 0.00838 0.01378 0.01520 0.01693 0.01927 0.02012 0.02023 0.02095 0.02121 0.02138 0.02159 0.02379 0.02455 0.03258 0.03511 0.03890 0.04360 0.04446 0.04579 0.04631 0.04674 0.04783 0.04897 0.05022 0.05063 0.05126 0.05394 0.05437 0.05445 0.05461 0.05512 0.05540 0.05568 0.05622 0.05684 0.05723 0.05737 0.05826 0.06390 0.06919 0.08668 0.09032 0.09211 0.10555 0.11670 0.12658 0.12794 0.12918 0.13147 0.13495 0.13786 0.15553 0.15873 0.15942 0.15992 0.15999 0.16000 0.16000 0.16001 0.16002 0.16010 0.16013 0.16022 0.16029 0.16064 0.16100 0.16144 0.16224 0.16671 0.17152 0.17611 0.18367 0.20448 0.21501 0.21899 0.22005 0.22117 0.22234 0.22308 0.22645 0.22978 0.23202 0.23983 0.24606 0.24894 0.24959 0.25291 0.25952 0.26290 0.26964 0.27537 0.28427 0.28882 0.29077 0.29189 0.29440 0.29623 0.29986 0.30848 0.31272 0.31572 0.31697 0.31816 0.31917 0.32145 0.32236 0.32345 0.32418 0.32720 0.32879 0.32957 0.33017 0.33031 0.33114 0.33164 0.33213 0.33466 0.33600 0.33901 0.34044 0.34146 0.34161 0.34175 0.34190 0.34215 0.34261 0.34536 0.34692 0.34728 0.34832 0.35226 0.35495 0.36641 0.37463 0.39124 0.41079 0.42419 0.42739 0.44173 0.44989 0.45755 0.46803 0.47562 0.51582 0.97764 RFO step: Lambda=-6.33031005D-09. 1 2 0.00093912 0.00000023 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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2.08848 2.67900 2.67487 2.70251 2.69786 2.65957 2.07491 2.66474 2.07449 2.06782 2.06782 2.91194 2.08696 2.08722 2.91203 2.08709 2.08729 2.07733 2.07911 2.07745 2.07906 2.89393 2.08656 2.08217 2.08613 2.08419 2.09007 2.03313 2.07094 1.97641 2.01026 2.11934 2.11741 2.04643 2.01485 1.88002 1.87861 1.90839 1.90032 1.87699 1.99499 1.86019 1.87650 1.92373 1.92385 1.88004 1.91447 1.95761 1.88921 1.93216 1.87990 1.88816 2.03241 1.85965 1.88367 1.91781 1.90238 1.86019 1.94154 1.94222 1.93066 1.88423 1.88119 1.88156 1.93241 1.92991 1.95388 1.88254 1.87570 1.88685 2.15618 1.94139 2.18539 2.12107 2.11905 2.04266 2.11643 2.11892 2.04783 2.12839 2.08546 2.06932 2.12966 2.08324 2.07028 2.10961 2.10718 2.06636 2.10808 2.10996 2.06515 1.93562 1.90664 1.93809 1.90331 1.91897 1.85934 1.93529 1.90739 1.93797 1.90316 1.91888 1.85929 1.90901 1.84846 1.84693 1.96390 1.95991 1.92839 1.90862 1.84915 1.84684 1.96329 1.95991 1.92884 1.93306 1.89131 1.80825 1.94326 1.95726 1.92531 1.93615 1.93194 1.91588 1.90250 1.88819 1.88801 0.02043 -3.09942 -1.50952 0.62680 2.67183 1.70656 -2.44701 -0.43510 -0.73113 1.39848 -2.87279 -1.06334 3.07374 1.08156 1.36126 -0.78485 -2.77703 0.05089 -3.09478 -3.09471 0.04280 -1.47985 2.70499 0.65931 1.66559 -0.43274 -2.47842 -1.47083 2.71393 0.66792 1.66692 -0.43151 -2.47753 -3.12256 1.06619 -1.00684 -0.98485 -3.07929 1.13087 1.03445 -1.05999 -3.13301 -3.08502 1.04352 -1.03829 1.07565 -1.07900 3.12238 -0.97053 -3.12518 1.07620 1.91232 -1.20709 -2.19682 0.96696 -0.09721 3.06657 3.10177 0.99994 -1.09119 -1.01189 -3.11372 1.07833 1.04922 -1.05260 3.13945 3.05266 0.96719 -1.13789 0.90797 -1.17750 3.00061 -1.14810 3.04961 0.94453 -1.31220 1.79789 0.80337 -2.36972 2.83584 -0.33725 3.10230 -0.04377 -0.00912 3.12800 -3.09332 0.04492 0.01813 -3.12681 -3.13398 0.01714 0.01153 -3.12053 -3.14038 -0.00005 -0.00272 3.13762 -0.00565 3.12663 3.14038 -0.01052 -0.01247 3.13035 3.13245 -0.00792 3.12764 1.07837 -1.11062 -1.05523 -3.10450 0.98970 0.97741 -1.07185 3.02235 3.12276 1.07327 -1.11584 -1.05948 -3.10897 0.98510 0.97298 -1.07652 3.01756 -0.97116 1.14319 -3.05701 -3.07690 -0.96254 1.12044 1.03948 -3.12935 -1.04637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.003902 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251935e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 22 23 13 24 13 8 10 30 15 20 21 8 9 26 27 13 28 11 12 29 14 31 32 33 34 35 36 37 38 16 17 18 19 18 39 19 40 41 42 22 43 44 23 45 46 47 48 49 50 25 51 52 53 54 55 1.8923 1.892 1.3974 1.4978 1.2534 1.4786 1.4795 1.0252 1.4161 1.4718 1.472 1.5535 1.5526 1.1075 1.1095 1.5347 1.103 1.5473 1.5486 1.111 1.532 1.107 1.1074 1.106 1.106 1.1077 1.106 1.108 1.1052 1.4177 1.4155 1.4301 1.4276 1.4074 1.098 1.4101 1.0978 1.0942 1.0942 1.5409 1.1044 1.1045 1.541 1.1044 1.1045 1.0993 1.1002 1.0993 1.1002 1.5314 1.1042 1.1018 1.1039 1.1029 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 13 8 8 10 15 15 20 8 8 8 9 9 26 5 5 5 7 7 13 7 7 7 11 11 12 5 5 5 14 14 31 9 9 9 33 33 34 9 9 9 36 36 37 3 3 4 10 10 16 6 6 18 14 14 18 14 14 19 15 15 16 15 15 17 6 6 6 22 22 43 6 6 6 23 23 45 1 1 1 20 20 47 2 2 2 21 21 49 3 3 3 25 25 51 24 24 24 53 53 54 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 25 25 25 25 25 25 24 10 30 30 20 21 21 9 26 27 26 27 27 7 13 28 13 28 28 11 12 29 12 29 29 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 4 8 8 16 17 17 18 19 19 18 39 39 19 40 40 16 41 41 17 42 42 22 43 44 43 44 44 23 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 25 51 52 51 52 52 53 54 55 54 55 55 116.4892 118.6538 113.2365 115.1751 121.4305 121.3185 117.2507 115.4438 107.7151 107.6384 109.3428 108.88 107.5422 114.3041 106.5811 107.5152 110.2231 110.228 107.7173 109.6907 112.163 108.2438 110.704 107.7105 108.184 116.4443 106.5511 107.9249 109.8842 109.0016 106.5811 111.2427 111.2802 110.6187 107.9586 107.785 107.8053 110.7187 110.5752 111.95 107.8614 107.4687 108.1094 123.54 111.2321 125.2151 121.5263 121.4144 117.0359 121.2633 121.4043 117.332 121.9477 119.4881 118.5638 122.02 119.3617 118.6181 120.8714 120.7326 118.3938 120.784 120.8913 118.3246 110.9032 109.2416 111.0452 109.0512 109.9494 106.5316 110.8835 109.2856 111.0375 109.0435 109.9438 106.5295 109.3761 105.9081 105.8198 112.5246 112.296 110.4892 109.3548 105.948 105.8152 112.4886 112.2956 110.5151 110.7577 108.3633 103.6037 111.3413 112.1419 110.3119 110.9311 110.6929 109.7721 109.0051 108.1839 108.1765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 24 24 13 13 13 10 10 10 30 30 30 8 8 8 30 30 30 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 5 5 7 7 28 28 7 7 7 12 12 12 29 29 29 7 7 7 11 11 11 29 29 29 5 5 31 31 32 32 10 10 17 17 10 10 16 16 6 6 19 19 6 6 18 18 14 14 39 39 14 14 40 40 6 6 6 43 43 43 44 44 44 6 6 6 45 45 45 46 46 46 3 3 3 51 51 51 52 52 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 13 13 24 24 24 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 4 8 25 51 52 7 13 28 7 13 28 14 31 32 14 31 32 18 19 18 19 22 43 44 22 43 44 23 45 46 23 45 46 5 13 28 5 13 28 5 13 28 11 12 29 11 12 29 11 12 29 3 4 3 4 3 4 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 17 16 17 16 17 18 39 18 39 19 40 19 40 16 41 16 41 17 42 17 42 15 41 15 41 15 42 15 42 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49 50 53 54 55 53 54 55 53 54 1.1695 -177.5855 -86.4731 35.9306 153.1012 97.7723 -140.2077 -24.9348 -41.8827 80.1373 -164.5898 -60.9293 176.1078 61.9641 77.9755 -44.9874 -159.1311 2.924 -177.31 -177.3071 2.4589 -84.8019 154.9731 37.7649 95.4201 -24.8049 -142.0131 -84.2741 155.4945 38.2665 95.5041 -24.7273 -141.9552 -178.8934 61.1027 -57.6725 -56.4117 -176.4156 64.8092 59.2837 -60.7202 -179.4954 -176.7593 59.7893 -59.4904 61.6306 -61.8208 178.8995 -55.6051 -179.0565 61.6638 109.5774 -69.1524 -125.8578 55.4124 -5.5591 175.7111 177.719 57.2934 -62.5188 -57.9765 -178.4021 61.7856 60.1168 -60.3088 179.8789 174.9131 55.4246 -65.1887 52.0322 -67.4564 171.9303 -65.7721 174.7394 54.126 -75.2155 102.9704 45.9975 -135.8166 162.4529 -19.3611 177.7336 -2.5228 -0.5284 179.2153 -177.2193 2.5885 1.0447 -179.1475 -179.5596 0.9881 0.6652 -178.7871 -179.9355 -0.0075 -0.1606 179.7673 -0.3226 179.1422 179.9315 -0.6037 -0.7146 179.3556 179.4762 -0.4535 179.2096 61.7969 -63.6263 -60.4522 -177.8649 56.7119 56.0091 -61.4036 173.1732 178.9237 61.4972 -63.9319 -60.7009 -178.1274 56.4436 55.7502 -61.6763 172.8947 -55.6271 65.5161 -175.1347 -176.2779 -55.1347 64.2145 59.5733 -179.2835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.12149999999974 AuxInfo=1/0/N:25,11,12,24,16,17,18,19,22,23,20,21,7,10,9,14,15,8,13,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,7.3,8.3,16.3,17.3,19.3,24.1/rA:55ClClOO1NNCCCCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9;s9;s3s4s8;s10;s6;s14;s14;s15s16;s15s17;s6;s6;s1s20;s2s21;s3;s24;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2772509 0.0728350 0.0619057 -13.98240 -10.01255 -9.96144 -9.95926 -9.95718 -9.95646 -9.95501 -9.94842 -9.93297 -9.92362 -9.90862 -9.90793 -9.90738 -9.90701 -9.90366 -9.89934 -9.88615 -9.88451 -9.87669 -9.87458 -9.18140 -9.17749 -7.00689 -7.00282 -6.99329 -6.99304 -6.98945 -6.98923 -1.01910 -0.93827 -0.88606 -0.83109 -0.80744 -0.80152 -0.78199 -0.73585 -0.70891 -0.70147 -0.69937 -0.68245 -0.66688 -0.64089 -0.61500 -0.60371 -0.60101 -0.58689 -0.56825 -0.56007 -0.55057 -0.52525 -0.50380 -0.49615 -0.48600 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.0840 -1.3166 -0.5236 1.4193 -165.9568 -183.1204 -166.3617 6.9780 3.2341 -1.1469 5.8561 -11.3074 5.4513 6.9780 3.2341 -1.1469 -287.6024 138.8172 53.7445 -33.4766 -30.8166 -12.2880 -9.7089 15.3053 13.0878 11.5363 -15916.9502 -4731.8742 -1139.2890 825.9570 -15.4847 1563.1062 308.3395 -66.2223 303.9541 -3715.2962 -2885.4537 -910.4959 16.1877 -5.7715 398.5536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.12149999999974 AuxInfo=1/0/N:25,11,12,24,16,17,18,19,22,23,20,21,7,10,9,14,15,8,13,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,7.3,8.3,16.3,17.3,19.3,24.1/rA:55ClClOO1NNCCCCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9;s9;s3s4s8;s10;s6;s14;s14;s15s16;s15s17;s6;s6;s1s20;s2s21;s3;s24;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2544231 0.0714880 0.0628197 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= 296 296 296 296 296 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 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= 23871 NPrTT= 117016 LenC2= 19031 LenP2D= 56432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.86D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 293 293 293 293 293 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1920.07344877510 -1920.15467921258 -0.081230437479 -1920.43612589731 -0.281446684726 -1919.08550490409 1.350620993215 -1920.39506043715 -1.309555533062 -1920.56311924561 -0.168058808455 -1920.56354656365 -0.000427318038 -1920.56398507544 -0.000438511795 -1920.56401509958 -0.000030024137 -1920.56431941161 -0.000304312030 -1920.56432430785 -0.000004896239 -1920.56432182641 0.000002481440 -1920.56432542390 -0.000003597497 -1920.56432551196 -0.000000088052 -1920.56432551599 -0.000000004032 -1920.56432551626 -0.000000000276 -1920.56432551633 -0.000000000067 -1920.56432551628 0.000000000046 -1920.56432552 18 1.913880157590e+03 -9.529420573524e+03 3.188026052279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30296635e-02 -5.17973759e-01 -2.05985310e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030437072 0.019783754 0.012393736 0.004937970 -0.037389810 -0.009343240 0.003146096 -0.012369757 -0.016954312 -0.006583837 0.046682807 0.051518467 0.002119120 -0.007523447 -0.008520793 0.015723870 -0.000503994 -0.013877811 0.006744383 -0.002746055 0.004704926 -0.001634394 0.007310408 0.001637042 -0.002973634 0.002058707 0.003675181 -0.004232407 0.014491337 -0.009876510 -0.003940541 -0.001448325 0.002022229 -0.003932775 -0.001476845 -0.002437931 0.015811783 -0.046138092 -0.045127197 -0.007489419 0.003505436 -0.009811425 0.008575457 -0.008756865 0.011755147 0.000154937 0.005060074 0.000491709 -0.001376918 -0.002171955 -0.004550500 0.004110965 0.002534102 0.004200010 0.001585131 -0.006634869 -0.000172936 -0.011421195 -0.002365273 0.013824332 -0.003223131 0.006705028 0.001966136 -0.022578627 -0.012370256 -0.018387809 -0.007463416 0.023220322 0.011652464 -0.005433814 0.002310413 -0.008578372 -0.003102528 -0.000985654 0.009834401 -0.002568093 -0.001809217 -0.000899752 -0.002956757 0.001952173 -0.001132949 0.000993555 0.012649044 0.009208047 0.005353815 -0.001125654 0.000366798 -0.001342205 0.003979013 0.002585019 -0.000166645 -0.004655509 0.002469755 0.000053549 0.001383716 0.005852948 -0.003219837 -0.006610893 0.001077487 -0.001729053 0.004825228 0.004523115 0.007909082 -0.000406382 -0.000916237 -0.003703851 -0.005698918 0.001138805 0.007595983 0.000062140 0.001341396 -0.001680914 0.000749283 -0.006133358 -0.000257872 0.004425350 0.000058961 -0.002428211 -0.001290137 -0.002719397 0.001593694 0.002345686 0.001042334 -0.000607602 -0.003692839 0.000021684 -0.002411267 0.003389851 -0.005407915 0.005593809 -0.005718637 -0.004784468 -0.005205299 0.002129262 0.003020006 0.001210557 0.000980196 0.005842237 0.000671993 -0.002771469 0.003927142 -0.001285127 -0.000053783 0.002821937 0.003943355 0.001041363 -0.001978858 0.000708461 0.001231727 -0.003996461 -0.003120227 0.000093098 0.000494439 -0.005773045 0.003109995 0.003331094 0.000332005 -0.004839489 -0.003208045 0.000777109 0.002159426 0.000893309 -0.006241114 0.001385187 -0.000876017 0.051518467 0.010428398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1920.58926722181 -1920.58927636496 -0.000009143154 -1920.58927628441 0.000000080550 -1920.58927641696 -0.000000132546 -1920.58927642379 -0.000000006830 -1920.58927642729 -0.000000003498 -1920.58927642761 -0.000000000321 -1920.58927642764 -0.000000000035 -1920.58927643 8 1.912882255718e+03 -9.459410719379e+03 3.153696002939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.966910 -9.961480 -9.961321 -9.961276 -9.951513 -9.936378 -9.928322 -9.911750 -9.911431 -9.910928 -9.910617 -9.906953 -9.899647 -9.891826 -9.887158 -9.878335 -9.878038 -9.174627 -9.174474 -7.000310 -7.000154 -6.986852 -6.986702 -6.986593 -6.986441 -0.997145 -0.920724 -0.891206 -0.827417 -0.783944 -0.783655 -0.770229 -0.729874 -0.706330 -0.704458 -0.697765 -0.679670 -0.668844 -0.643572 -0.609841 -0.604485 -0.598827 -0.592303 -0.571421 -0.558771 -0.551251 -0.524037 -0.503868 -0.497817 -0.485838 -0.469132 -0.463452 -0.441068 -0.436360 -0.433399 -0.425796 -0.421017 -0.417215 -0.405625 -0.401670 -0.400222 -0.394403 -0.385248 -0.383906 -0.382185 -0.380718 -0.371982 -0.367880 -0.361023 -0.354632 -0.351795 -0.345208 -0.344244 -0.341292 -0.336239 -0.332946 -0.331822 -0.328702 -0.322087 -0.310393 -0.309022 -0.300995 -0.290265 -0.284878 -0.278302 -0.277276 -0.269344 -0.264992 -0.261463 -0.261073 -0.256398 -0.249374 -0.233797 -0.221822 -0.184339 -0.166881 -0.049034 -0.042718 -0.041916 -0.035043 -0.020650 0.057266 0.057687 0.059309 0.072398 0.077222 0.082377 0.086820 0.090593 0.092963 0.096773 0.098447 0.102218 0.106180 0.108832 0.112609 0.114270 0.122962 0.124138 0.126758 0.136740 0.139773 0.144469 0.146420 0.151308 0.155141 0.161550 0.162859 0.165895 0.168709 0.169678 0.171359 0.176346 0.177950 0.183294 0.185135 0.188780 0.192010 0.197037 0.198596 0.203238 0.207734 0.214829 0.219224 0.224800 0.228097 0.231052 0.239061 0.241747 0.245559 0.247862 0.259549 0.261903 0.263230 0.269165 0.273803 0.280799 0.286370 0.290484 0.295724 0.305412 0.308493 0.311104 0.317269 0.318826 0.319792 0.323097 0.329709 0.332579 0.338106 0.341713 0.352451 0.355085 0.362352 0.366455 0.368555 0.375031 0.382525 0.393082 0.397988 0.405386 0.407664 0.415804 0.417009 0.423322 0.427919 0.436671 0.441074 0.442841 0.448523 0.456903 0.462376 0.464510 0.474233 0.478308 0.482620 0.494574 0.501609 0.517761 0.529408 0.539392 0.557690 0.562113 0.571550 0.578237 0.599935 0.607366 0.618096 0.622910 0.642528 0.645901 0.672017 0.674806 0.676991 0.702952 0.705230 0.706467 0.714452 0.720818 0.739355 0.751850 0.753362 0.759942 0.785873 0.797803 0.824892 0.837084 0.845433 0.862581 0.865145 0.866797 0.877960 0.883523 0.893695 0.899438 0.909231 0.914785 0.932699 0.936414 0.950181 0.961198 0.973940 0.988480 1.000133 1.002703 1.006914 1.016142 1.028631 1.033942 1.048385 1.051794 1.056618 1.069575 1.077650 1.084974 1.090631 1.094576 1.102603 1.104674 1.113655 1.126421 1.127699 1.139868 1.148026 1.150978 1.156507 1.168960 1.193260 1.210698 1.236546 1.249193 1.262369 1.267099 1.294869 1.307638 1.326953 1.376757 1.409975 1.450361 1.463583 1.508155 1.546369 1.571622 1.731288 1.763813 5.896051 5.897420 5.898459 5.901598 5.916037 5.917007 8.649867 8.666162 22.305008 22.430334 22.469786 22.480465 22.491957 22.527943 22.557435 22.571037 22.572718 22.607828 22.611824 22.615398 22.644098 22.649692 22.659798 22.679077 22.695410 22.727578 22.789023 31.525877 31.540499 41.520486 41.567073 217.523257 217.541714 137.017153 137.017154 29.115774 29.116976 22.047172 22.048603 15.956141 15.957666 15.957662 15.957314 15.958004 15.958215 15.959643 15.957244 15.958279 15.954488 15.954389 15.954676 15.954383 15.954967 15.959882 15.956897 15.956676 15.957027 15.957078 21.398431 21.398434 20.479957 20.479969 20.497436 20.497433 20.497788 20.497783 2.483161 2.810954 1.785829 1.735950 2.219108 1.829409 2.192977 1.396358 1.633038 2.046655 1.614224 1.696167 1.633019 1.909204 1.339728 1.663410 1.561863 1.656910 1.570948 1.418422 1.499654 1.397041 1.377253 1.126155 1.534153 1.310154 1.314037 1.091432 1.124709 1.394539 1.218645 1.268667 1.285326 1.246390 1.547545 1.350371 1.355691 1.165332 1.355568 1.526759 1.325429 1.279424 1.849309 1.603951 1.249537 1.246626 1.253094 1.311996 1.337641 1.213608 1.339661 1.140371 1.277043 1.390282 1.287462 1.271034 1.396484 1.646967 1.630086 1.268624 1.289484 1.840507 2.339822 2.280818 2.292951 1.802243 2.340741 1.142726 2.353592 1.637406 1.824759 1.664034 2.082597 2.140722 2.289466 2.149969 1.824658 1.416158 1.209466 1.230716 1.176179 1.262369 1.265879 1.204307 1.237865 1.419716 1.257973 1.076342 1.495418 1.373523 1.398531 1.287968 1.092689 1.084745 1.267531 1.309165 1.104862 1.207071 1.321079 1.338225 1.370886 1.169911 1.420528 1.242671 1.413729 1.250056 1.203859 1.321487 1.137209 1.329511 1.211516 1.154073 1.486889 1.317651 1.364955 1.595525 1.265054 1.343452 1.435929 1.347329 1.307331 1.286966 1.183031 1.253083 1.354936 1.521391 1.464637 1.687308 1.345635 1.586151 1.765746 1.673304 1.590072 1.626142 1.589079 1.379827 1.461640 1.730782 1.819781 1.776420 1.833488 1.709826 1.551280 1.655639 1.582768 1.691461 1.672312 1.794653 2.010831 2.139033 2.339493 1.907311 2.172418 2.030236 1.944233 2.158774 1.805490 2.184061 1.963932 1.938832 2.226676 2.223029 2.013827 2.168212 2.066898 2.247222 2.135009 2.092630 2.069883 2.208782 2.165914 2.247498 2.677325 2.260265 2.205978 2.190382 2.088226 1.962525 2.252372 1.872674 2.354260 2.567733 3.274963 2.277929 2.478823 2.581288 2.297072 2.771450 2.272590 2.615808 3.177113 2.994076 2.378074 3.063948 2.415288 2.411992 2.496107 2.808113 2.487490 2.530171 2.562417 2.638792 2.723893 2.865770 2.832781 2.934262 2.803267 2.845256 2.921989 2.802038 2.994582 2.846674 2.908093 2.922249 3.052334 2.986405 3.019705 3.204639 2.976445 2.881044 2.900167 2.816894 2.851488 3.017952 2.736388 2.855426 2.670094 2.723469 2.636307 2.619669 2.711485 2.769188 2.802452 2.815193 2.779819 2.708339 2.815661 2.714417 2.685977 2.756245 2.692111 2.787350 2.781560 2.791844 2.746784 2.737611 2.793476 2.751232 2.804131 2.744050 2.814445 2.891097 2.926092 2.942368 3.178682 3.065631 4.056394 3.613205 5.037861 5.303878 16.530975 16.521279 16.522033 16.527437 16.557845 16.564103 34.760318 34.768571 57.409340 57.408884 57.408849 57.407336 57.406287 57.410813 57.407765 57.381881 57.407334 57.385710 57.396138 57.381557 57.399326 57.397368 57.388055 57.390366 57.378180 57.399046 57.384035 80.071013 80.070152 105.848169 105.840236 561.708124 561.728390 1.912882255718D+03 PT13393S 2018-02-14T20:00:02.000+01:00 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74381 1.22406 0.97374 1.01203 1.08161 0.92252 1.79135 1.79808 1.79917 0.22820 0.22777 0.22765 0.77905 0.86344 0.87759 0.71446 0.85530 0.88448 0.74381 1.22407 0.97366 1.01217 1.08046 0.92158 1.80215 1.78601 1.80052 0.22753 0.22858 0.22765 0.91411 0.71156 0.89349 0.94718 0.60522 0.91617 1.13236 0.85929 0.95012 0.88046 1.00004 1.22547 1.21461 0.16063 0.43823 0.39786 1.13243 0.85923 0.97280 0.82774 1.28462 1.05588 1.07759 0.41377 0.29279 0.29131 1.15939 0.83090 0.83608 0.77181 1.02050 1.02619 0.98749 0.26680 0.23763 0.14517 1.15922 0.83101 0.81344 0.77052 0.97687 0.93340 1.14621 0.12442 0.08480 0.33288 1.17429 0.81409 0.72184 0.65586 0.90673 0.87747 0.88407 0.20918 0.11612 0.10617 1.17434 0.81394 0.72744 0.64012 0.83631 0.84434 0.91979 0.04420 0.05720 0.14635 1.17432 0.81416 0.72470 0.53898 0.89882 0.85627 0.85934 0.12739 0.01077 -0.01266 1.17430 0.81413 0.72558 0.73055 0.84859 0.93841 0.85706 0.12499 0.28587 0.14617 1.17423 0.81428 0.72624 0.69213 0.91836 0.91717 0.88335 0.22669 0.22797 0.15934 1.17423 0.81428 0.72626 0.68693 0.91927 0.90164 0.90002 0.22474 0.19370 0.18545 1.17460 0.81376 0.80746 0.23937 0.89109 0.78464 0.78388 0.03255 0.14421 0.08987 1.17433 0.81396 0.75482 0.35915 0.87617 0.90971 0.82883 -0.06193 -0.22236 0.07307 1.17439 0.81405 0.76566 0.32434 0.84103 0.91471 0.82338 -0.00781 -0.15437 0.04993 1.17435 0.81396 0.74952 0.56102 0.88017 0.93432 0.81568 0.09104 0.20312 0.18735 1.17436 0.81393 0.75151 0.55318 0.88944 0.92216 0.81720 0.18080 0.08398 0.24435 1.17428 0.81404 0.74564 0.53076 0.90571 0.90353 0.84442 0.15472 0.06372 0.24193 1.17428 0.81404 0.74558 0.52894 0.88371 0.93291 0.83864 0.10367 0.18053 0.18758 1.17436 0.81421 0.73319 0.64219 0.82421 0.91320 0.88671 0.11253 0.18632 0.12914 1.17434 0.81421 0.73302 0.64755 0.93598 0.77642 0.91546 0.18125 0.04390 0.15724 1.17435 0.81414 0.73180 0.76487 0.81641 0.90945 0.91111 0.13116 0.23352 0.13365 1.17440 0.81408 0.73468 0.76624 0.96089 0.73245 0.93006 0.26971 0.04917 0.19725 1.17441 0.81420 0.75189 0.58847 0.69092 0.95512 0.94561 0.05262 0.15187 0.13753 1.17420 0.81439 0.72796 0.66997 0.92271 0.91515 0.89722 0.21056 0.19201 0.16533 0.51137 0.24600 0.51188 0.26568 0.50653 0.25919 0.51412 0.27994 0.50593 0.22757 0.51077 0.25669 0.51228 0.26985 0.51562 0.26938 0.51537 0.26120 0.51474 0.27462 0.51513 0.26717 0.51541 0.26748 0.51775 0.26569 0.51907 0.24244 0.51906 0.24469 0.52023 0.24754 0.52047 0.24080 0.50933 0.23905 0.50934 0.24703 0.51056 0.23919 0.50896 0.24766 0.50758 0.19735 0.51021 0.21894 0.50877 0.20111 0.50824 0.21784 0.51145 0.26122 0.51577 0.26639 0.51122 0.26473 0.50906 0.23316 0.51129 0.26736 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 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.004305 -0.015910 -0.259061 -0.208159 -0.281968 -0.172765 -0.465805 -0.204031 0.007910 -0.645654 -0.739753 -0.726519 0.238571 0.494248 0.454692 -0.410534 -0.430896 -0.378742 -0.389881 -0.416068 -0.379369 -0.620448 -0.628931 -0.262640 -0.689497 0.242630 0.222442 0.234278 0.205944 0.266502 0.232539 0.217862 0.214998 0.223427 0.210645 0.217695 0.217105 0.216560 0.238492 0.236252 0.232233 0.238731 0.251618 0.243623 0.250258 0.243375 0.295072 0.270859 0.290113 0.273918 0.227332 0.217843 0.224042 0.257778 0.221347 0.00000 -13.98368 -10.01603 -9.96708 -9.96691 -9.96148 -9.96132 -9.96128 -9.95151 -9.93638 -9.92832 -9.91175 -9.91143 -9.91093 -9.91062 -9.90695 -9.89965 -9.89183 -9.88716 -9.87833 -9.87804 -9.17463 -9.17447 -7.00031 -7.00015 -6.98685 -6.98670 -6.98659 -6.98644 -0.99715 -0.92072 -0.89121 -0.82742 -0.78394 -0.78365 -0.77023 -0.72987 -0.70633 -0.70446 -0.69776 -0.67967 -0.66884 -0.64357 -0.60984 -0.60449 -0.59883 -0.59230 -0.57142 -0.55877 -0.55125 -0.52404 -0.50387 -0.49782 -0.48584 -0.46913 -0.46345 -0.44107 -0.43636 -0.43340 -0.42580 -0.42102 -0.41721 -0.40562 -0.40167 -0.40022 -0.39440 -0.38525 -0.38391 -0.38219 -0.38072 -0.37198 -0.36788 -0.36102 -0.35463 -0.35180 -0.34521 -0.34424 -0.34129 -0.33624 -0.33295 -0.33182 -0.32870 -0.32209 -0.31039 -0.30902 -0.30100 -0.29026 -0.28488 -0.27830 -0.27728 -0.26934 -0.26499 -0.26146 -0.26107 -0.25640 -0.24937 -0.23380 -0.22182 -0.18434 -0.16688 -0.04903 -0.04272 -0.04192 -0.03504 -0.02065 0.05727 0.05769 0.05931 0.07240 0.07722 0.08238 0.08682 0.09059 0.09296 0.09677 0.09845 0.10222 0.10618 0.10883 0.11261 0.11427 0.12296 0.12414 0.12676 0.13674 0.13977 0.14447 0.14642 0.15131 0.15514 0.16155 0.16286 0.16590 0.16871 0.16968 0.17136 0.17635 0.17795 0.18329 0.18514 0.18878 0.19201 0.19704 0.19860 0.20324 0.20773 0.21483 0.21922 0.22480 0.22810 0.23105 0.23906 0.24175 0.24556 0.24786 0.25955 0.26190 0.26323 0.26917 0.27380 0.28080 0.28637 0.29048 0.29572 0.30541 0.30849 0.31110 0.31727 0.31883 0.31979 0.32310 0.32971 0.33258 0.33811 0.34171 0.35245 0.35508 0.36235 0.36646 0.36856 0.37503 0.38253 0.39308 0.39799 0.40539 0.40766 0.41580 0.41701 0.42332 0.42792 0.43667 0.44107 0.44284 0.44852 0.45690 0.46238 0.46451 0.47423 0.47831 0.48262 0.49457 0.50161 0.51776 0.52941 0.53939 0.55769 0.56211 0.57155 0.57824 0.59993 0.60737 0.61810 0.62291 0.64253 0.64590 0.67202 0.67481 0.67699 0.70295 0.70523 0.70647 0.71445 0.72082 0.73936 0.75185 0.75336 0.75994 0.78587 0.79780 0.82489 0.83708 0.84543 0.86258 0.86514 0.86680 0.87796 0.88352 0.89370 0.89944 0.90923 0.91478 0.93270 0.93641 0.95018 0.96120 0.97394 0.98848 1.00013 1.00270 1.00691 1.01614 1.02863 1.03394 1.04838 1.05179 1.05662 1.06957 1.07765 1.08497 1.09063 1.09458 1.10260 1.10467 1.11366 1.12642 1.12770 1.13987 1.14803 1.15098 1.15651 1.16896 1.19326 1.21070 1.23655 1.24919 1.26237 1.26710 1.29487 1.30764 1.32695 1.37676 1.40997 1.45036 1.46358 1.50815 1.54637 1.57162 1.73129 1.76381 5.89605 5.89742 5.89846 5.90160 5.91604 5.91701 8.64987 8.66616 22.30501 22.43033 22.46979 22.48047 22.49196 22.52794 22.55744 22.57104 22.57272 22.60783 22.61182 22.61540 22.64410 22.64969 22.65980 22.67908 22.69541 22.72758 22.78902 31.52588 31.54050 41.52049 41.56707 217.52326 217.54171 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 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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 0.74383 1.22404 0.97398 1.01234 1.08156 0.92866 1.79417 1.80027 1.79293 0.22845 0.22796 0.22850 0.80904 0.88680 0.79381 0.81852 0.93169 0.78317 0.74383 1.22404 0.97398 1.01233 1.08162 0.92860 1.80234 1.78522 1.79980 0.22779 0.22911 0.22801 0.91335 0.69554 0.88082 0.96977 0.64206 0.92108 1.13243 0.85924 0.95363 0.89761 1.01261 1.21384 1.18100 0.21178 0.43533 0.37377 1.13252 0.85916 0.97509 0.85222 1.26472 1.04062 1.07406 0.40720 0.32012 0.32546 1.15925 0.83113 0.82262 0.73516 1.06480 0.98079 1.02158 0.32588 0.17425 0.18665 1.15909 0.83119 0.80415 0.73311 1.02015 0.96474 1.10595 0.17540 0.12067 0.25851 1.17432 0.81412 0.72399 0.64938 0.90321 0.88587 0.86542 0.20374 0.13258 0.07526 1.17432 0.81397 0.72763 0.64247 0.83362 0.84850 0.92435 0.04024 0.06924 0.13401 1.17435 0.81417 0.72400 0.54925 0.90119 0.85004 0.85318 0.12553 0.01393 -0.00315 1.17431 0.81417 0.72708 0.71222 0.84147 0.94128 0.85856 0.12795 0.26430 0.16009 1.17427 0.81430 0.72494 0.70133 0.90571 0.91483 0.87756 0.21394 0.23460 0.15949 1.17426 0.81432 0.72407 0.70119 0.91422 0.88664 0.90133 0.23530 0.17713 0.19718 1.17470 0.81378 0.80868 0.26731 0.90016 0.75521 0.75927 0.02203 0.14192 0.09126 1.17438 0.81399 0.75409 0.38393 0.86771 0.89055 0.83093 -0.06531 -0.17188 0.03057 1.17441 0.81410 0.76490 0.32484 0.82765 0.89439 0.84502 -0.02084 -0.12255 0.05249 1.17439 0.81398 0.74956 0.57698 0.87341 0.91652 0.81934 0.09911 0.20431 0.17596 1.17440 0.81398 0.75126 0.56590 0.87939 0.90114 0.82722 0.19661 0.08592 0.23030 1.17431 0.81408 0.74498 0.53963 0.90149 0.88552 0.85007 0.15472 0.07000 0.23509 1.17431 0.81408 0.74466 0.53837 0.87591 0.92050 0.84110 0.11310 0.17476 0.17958 1.17432 0.81424 0.73454 0.63320 0.84592 0.93026 0.86330 0.09157 0.16108 0.14113 1.17432 0.81424 0.73456 0.63290 0.93841 0.77343 0.92744 0.17420 0.04265 0.17728 1.17450 0.81407 0.73714 0.77016 0.82315 0.92401 0.82905 0.14477 0.22919 0.13821 1.17450 0.81407 0.73698 0.77066 0.95822 0.70114 0.91708 0.24037 0.07247 0.19924 1.17444 0.81420 0.75060 0.60447 0.66571 0.95505 0.95268 0.04500 0.14241 0.15707 1.17423 0.81440 0.72793 0.67436 0.90667 0.90310 0.90763 0.18710 0.17979 0.19106 0.51164 0.25896 0.51120 0.28548 0.51551 0.23765 0.51681 0.27322 0.50228 0.22653 0.51364 0.25905 0.51511 0.26255 0.51127 0.27592 0.51126 0.27032 0.51008 0.28634 0.51103 0.27838 0.50984 0.28281 0.51279 0.25904 0.51625 0.25598 0.51592 0.25523 0.51804 0.25097 0.51785 0.25038 0.51373 0.23821 0.51249 0.23857 0.51369 0.23831 0.51242 0.23853 0.51100 0.19647 0.51072 0.22104 0.51104 0.19635 0.51074 0.22098 0.51015 0.25454 0.51623 0.26231 0.50872 0.26649 0.50852 0.24253 0.50719 0.27690 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 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.059729 -0.059297 -0.271245 -0.251181 -0.302124 -0.172964 -0.427872 -0.208348 -0.002496 -0.621422 -0.720970 -0.725629 0.265663 0.491061 0.445597 -0.403564 -0.426139 -0.369884 -0.376368 -0.389570 -0.389443 -0.584230 -0.584724 -0.261645 -0.666274 0.229402 0.203321 0.246837 0.209977 0.271185 0.227310 0.222340 0.212801 0.218422 0.203579 0.210591 0.207350 0.228164 0.227769 0.228849 0.230993 0.231767 0.248060 0.248939 0.248000 0.249053 0.292532 0.268241 0.292613 0.268277 0.235318 0.221462 0.224786 0.248951 0.215907 0.00000 -5.47311410e-02 -3.01944300e-01 -3.61575872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1391 -0.7675 -0.9190 1.2054 -169.1452 -181.7442 -167.5375 6.4489 2.1856 -4.1557 3.6638 -8.9352 5.2715 6.4489 2.1856 -4.1557 -281.2718 187.2448 56.5835 -30.3825 -39.4076 -66.6780 -25.3565 22.6377 27.8039 2.7345 -15759.8534 -4774.2595 -1611.7248 999.9055 -246.4405 1578.8526 30.4070 -226.3616 106.3677 -3687.0114 -2963.2938 -983.9159 -132.6088 -28.0149 393.9285 0 -1920.5892764 8.165E-9 5.688E-6 2.7239275,-6.6431279,3.9192004,4.7946187,1.6249769,-3.0896701 C01 [X(C19H30Cl2N2O2)] -0.0547311 -0.3019443 -0.3615759 @ -0.000011238 -0.000005284 -0.000012433 -0.000002326 0.000012990 0.000003417 -0.000009690 -0.000002058 -0.000001233 -0.000004939 0.000010889 0.000011044 0.000015077 -0.000000292 0.000001961 -0.000003333 0.000000837 -0.000000820 0.000011201 -0.000001999 0.000012650 -0.000008077 0.000013990 -0.000007566 -0.000002074 0.000006270 0.000001115 -0.000011813 -0.000001351 0.000004027 -0.000003751 -0.000001017 0.000003837 -0.000000377 -0.000009614 -0.000003810 0.000019397 -0.000015965 -0.000003668 0.000003728 0.000010821 0.000006693 0.000006030 -0.000000630 0.000000817 0.000001153 -0.000009517 0.000000440 0.000003090 -0.000000096 -0.000002338 -0.000001839 0.000002872 -0.000001563 -0.000001014 0.000000835 -0.000002712 -0.000000313 -0.000002646 -0.000000967 0.000001076 0.000005372 -0.000002139 0.000019244 0.000010981 0.000021468 0.000001084 -0.000023194 -0.000007430 -0.000002912 0.000006133 -0.000002055 0.000005656 -0.000010625 -0.000003878 -0.000005091 -0.000005415 0.000002078 -0.000002267 0.000001004 -0.000006470 0.000000377 0.000001530 -0.000002230 -0.000000536 -0.000002496 0.000000090 -0.000007639 -0.000000557 -0.000007576 0.000003726 0.000002693 0.000001227 0.000001858 -0.000002296 0.000001009 0.000001221 -0.000000703 -0.000002987 -0.000000656 -0.000002986 -0.000001848 -0.000000830 -0.000002590 -0.000000368 0.000001880 0.000001133 -0.000001934 -0.000002776 0.000002279 -0.000002187 0.000002613 0.000002165 0.000000415 -0.000001479 -0.000001344 0.000003776 -0.000001259 0.000000796 0.000001823 -0.000001846 -0.000000195 0.000000248 -0.000000422 0.000003398 0.000000748 0.000002048 -0.000000439 -0.000000228 -0.000002896 -0.000000210 -0.000001766 -0.000000073 -0.000001958 0.000002228 -0.000000197 0.000001731 0.000000353 -0.000001977 -0.000002098 0.000000507 -0.000002598 -0.000001439 0.000000789 0.000000033 0.000000519 0.000001336 0.000000093 0.000003868 -0.000000760 -0.000001609 -0.000002682 0.000000749 0.000000447 -0.000000332 -0.000002550 -0.000001653 0.000004254 -0.000000474 -0.000000880 0.000000610 -0.000001364 -0.000000651 0.000004057 0.000000506 359.12149999999974 AuxInfo=1/0/N:25,11,12,24,16,17,18,19,22,23,20,21,7,10,9,14,15,8,13,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,7.3,8.3,16.3,17.3,19.3,24.1/rA:55ClClOO1NNCCCCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9;s9;s3s4s8;s10;s6;s14;s14;s15s16;s15s17;s6;s6;s1s20;s2s21;s3;s24;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000253986 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H30Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.12149999999974 0 1 AuxInfo=1/0/N:25,11,12,24,16,17,18,19,22,23,20,21,7,10,9,14,15,8,13,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,7.3,8.3,16.3,17.3,19.3,24.1/rA:55ClClOO1NNCCCCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9;s9;s3s4s8;s10;s6;s14;s14;s15s16;s15s17;s6;s6;s1s20;s2s21;s3;s24;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17365.inp" -scrdir="/scratch/" chk=000253986-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253986 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000080 0.103253 0.023144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.154444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2472.2431808094 326 744 326 104 104 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 C19H30Cl2N2O2 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 0 359.12149999999974 AuxInfo=1/0/N:25,11,12,24,16,17,18,19,22,23,20,21,7,10,9,14,15,8,13,1,2,5,6,4,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:5.3,6.3,7.3,8.3,16.3,17.3,19.3,24.1/rA:55ClClOO1NNCCCCCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5;s9;s9;s3s4s8;s10;s6;s14;s14;s15s16;s15s17;s6;s6;s1s20;s2s21;s3;s24;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2544232 0.0714880 0.0628197 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= 23871 NPrTT= 117016 LenC2= 19031 LenP2D= 56432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.86D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 292 292 292 293 293 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1920.10409673921 -1920.13597712448 -0.031880385270 -1920.41032431045 -0.274347185968 -1919.20602771629 1.204296594162 -1920.46055666103 -1.254528944741 -1920.58496163988 -0.124404978858 -1920.58848637616 -0.003524736279 -1920.58899182520 -0.000505449039 -1920.58904977889 -0.000057953686 -1920.58905469599 -0.000004917103 -1920.58920718732 -0.000152491324 -1920.58921176202 -0.000004574706 -1920.58920959945 0.000002162569 -1920.58921220983 -0.000002610377 -1920.58921231308 -0.000000103249 -1920.58921231747 -0.000000004394 -1920.58921231797 -0.000000000493 -1920.58921231801 -0.000000000045 -1920.58921231799 0.000000000017 -1920.58921232 19 1.912882504810e+03 -9.459410492609e+03 3.153695594672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 402653184 MDV= 402434483 LenX= 402434483 LenY= 402327766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.37D+02 8.98D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 9.67D+01 2.79D+00. 165 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 2.93D-01 4.50D-02. 165 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.08D-04 5.62D-04. 84 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.18D-08 6.68D-06. 5 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 8.93D-13 8.18D-08. 2 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.19D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 751 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.780 -9.265 247.187 -26.131 -16.631 195.693 471.645 -34.975 433.347 -54.501 -75.010 355.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11207.100S 2018-02-14T20:47:00.000+01:00 -100.69604 -100.69588 -18.79872 -18.75142 -14.04411 -13.98369 -10.01604 -9.96708 -9.96690 -9.96149 -9.96131 -9.96127 -9.95152 -9.93639 -9.92833 -9.91175 -9.91143 -9.91092 -9.91061 -9.90695 -9.89963 -9.89183 -9.88715 -9.87832 -9.87804 -9.17463 -9.17447 -7.00032 -7.00015 -6.98686 -6.98670 -6.98660 -6.98644 -0.99716 -0.92074 -0.89120 -0.82742 -0.78394 -0.78365 -0.77022 -0.72987 -0.70633 -0.70446 -0.69777 -0.67967 -0.66885 -0.64357 -0.60983 -0.60449 -0.59883 -0.59230 -0.57142 -0.55877 -0.55126 -0.52404 -0.50387 -0.49781 -0.48584 -0.46914 -0.46346 -0.44106 -0.43636 -0.43340 -0.42580 -0.42102 -0.41721 -0.40563 -0.40167 -0.40022 -0.39441 -0.38525 -0.38390 -0.38219 -0.38072 -0.37199 -0.36788 -0.36102 -0.35464 -0.35180 -0.34521 -0.34425 -0.34130 -0.33624 -0.33295 -0.33182 -0.32871 -0.32209 -0.31040 -0.30902 -0.30100 -0.29027 -0.28488 -0.27830 -0.27728 -0.26935 -0.26499 -0.26146 -0.26107 -0.25640 -0.24939 -0.23380 -0.22183 -0.18434 -0.16689 -0.04904 -0.04272 -0.04191 -0.03504 -0.02066 0.05726 0.05769 0.05932 0.07239 0.07722 0.08237 0.08683 0.09060 0.09295 0.09677 0.09845 0.10219 0.10617 0.10883 0.11260 0.11428 0.12295 0.12413 0.12676 0.13674 0.13977 0.14447 0.14642 0.15132 0.15515 0.16153 0.16286 0.16589 0.16871 0.16968 0.17136 0.17635 0.17794 0.18329 0.18513 0.18878 0.19201 0.19703 0.19860 0.20323 0.20773 0.21482 0.21922 0.22479 0.22809 0.23106 0.23908 0.24174 0.24554 0.24785 0.25951 0.26188 0.26320 0.26915 0.27378 0.28077 0.28636 0.29049 0.29572 0.30541 0.30849 0.31110 0.31728 0.31883 0.31979 0.32310 0.32972 0.33257 0.33812 0.34172 0.35246 0.35507 0.36237 0.36644 0.36856 0.37503 0.38252 0.39308 0.39800 0.40538 0.40767 0.41579 0.41702 0.42338 0.42793 0.43669 0.44109 0.44284 0.44854 0.45690 0.46238 0.46450 0.47421 0.47829 0.48262 0.49456 0.50162 0.51775 0.52937 0.53939 0.55772 0.56214 0.57155 0.57820 0.59994 0.60736 0.61808 0.62292 0.64254 0.64588 0.67202 0.67480 0.67698 0.70294 0.70525 0.70647 0.71444 0.72082 0.73933 0.75186 0.75337 0.75992 0.78586 0.79782 0.82489 0.83709 0.84542 0.86259 0.86514 0.86679 0.87799 0.88353 0.89369 0.89946 0.90923 0.91477 0.93270 0.93640 0.95019 0.96120 0.97395 0.98847 1.00012 1.00269 1.00691 1.01614 1.02862 1.03394 1.04838 1.05178 1.05661 1.06957 1.07764 1.08497 1.09061 1.09456 1.10260 1.10467 1.11365 1.12642 1.12770 1.13986 1.14802 1.15098 1.15651 1.16894 1.19327 1.21070 1.23654 1.24919 1.26236 1.26710 1.29481 1.30763 1.32692 1.37672 1.40996 1.45036 1.46357 1.50813 1.54639 1.57160 1.73130 1.76377 5.89607 5.89748 5.89850 5.90160 5.91604 5.91700 8.64986 8.66616 22.30501 22.43032 22.46979 22.48047 22.49195 22.52795 22.55743 22.57104 22.57272 22.60783 22.61182 22.61539 22.64411 22.64969 22.65980 22.67908 22.69542 22.72758 22.78902 31.52587 31.54050 41.52047 41.56706 217.52325 217.54171 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 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.059759 -0.059322 -0.271225 -0.251154 -0.302084 -0.172970 -0.428095 -0.208364 -0.001967 -0.621558 -0.720905 -0.725852 0.265590 0.491034 0.445135 -0.403467 -0.426158 -0.369868 -0.376078 -0.389377 -0.389296 -0.584150 -0.584733 -0.261548 -0.666477 0.229396 0.203370 0.246816 0.209845 0.271183 0.227373 0.222342 0.212792 0.218377 0.203523 0.210640 0.207365 0.228151 0.227788 0.228835 0.231028 0.231761 0.247998 0.248892 0.247957 0.249016 0.292533 0.268222 0.292616 0.268273 0.235320 0.221465 0.224845 0.248986 0.215943 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C -0.059759 -0.059322 -0.271225 -0.251154 -0.030901 -0.172970 0.004672 0.038452 0.207878 -0.171844 -0.086214 -0.079696 0.265590 0.491034 0.445135 -0.175679 -0.197323 -0.138840 -0.144317 0.107513 0.107677 -0.023396 -0.023845 0.195237 0.023297 0.00000 8.85090399e-03 2.99416583e-01 -3.67699443e-01 3.24780250e+02 -9.26549740e+00 2.47186658e+02 -2.61310760e+01 -1.66310042e+01 1.95693079e+02 -16.5679 -7.3661 -4.2067 -1.4314 -0.0014 -0.0012 -0.0008 10.2635 12.8164 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 -12.1458 8.9619 12.3988 21.9717 29.2043 34.7560 38.2070 42.9118 56.6749 58.2901 66.4719 87.1106 90.9672 100.5781 128.8878 133.6191 143.5348 176.1626 204.6818 206.6733 214.3597 215.8926 229.8313 238.8719 244.3128 249.6824 287.7461 294.5374 318.1970 330.1186 345.1184 364.9866 378.2857 393.9942 410.9632 426.7039 433.4917 460.4561 484.6975 507.4317 527.0758 533.8767 568.3924 635.9520 657.1923 664.7273 692.3243 700.6633 715.2333 741.4739 767.4965 779.7643 787.7874 795.8834 811.9029 812.1446 817.5265 829.5603 838.7330 903.1301 916.1977 931.5835 945.3158 950.1699 950.6684 956.1359 958.8421 996.2238 997.5580 1008.0831 1026.7850 1034.1041 1034.4607 1040.2723 1041.4635 1093.1274 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