Gaussian 09 GINC-KIMIK2025 CBGUSER 000299947 EM64L-G09RevD.01 19-Apr-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 477.6955999999997 0 1 AuxInfo=1/0/N:20,19,16,15,24,28,29,26,27,22,9,6,21,7,8,18,11,10,23,30,25,13,12,17,14,1,2,5,4,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51BrClSONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;s3s12;s10;s11;s3s13;s4s14;s15;s16s19;s13;s17;s1s21;s22s23;s4;s25;s25;s26;s27;s2s28s29;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s18;s18;s19;s20;s21;s22;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30314.inp" -scrdir="/scratch/" chk=000299947.chk nprocshared=4 mem=7GB #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 000299947 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 79 35 32 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 78.9183361 34.9688527 31.9720718 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 23 30 14 17 18 25 6 7 8 9 31 32 10 33 34 12 35 36 11 37 38 11 15 16 13 14 17 21 18 19 39 20 40 22 41 42 20 43 44 23 45 24 46 24 47 26 27 28 48 29 49 30 50 30 51 1.9139 1.7252 1.76 1.7481 1.4671 1.3741 1.4987 1.5004 1.5016 1.5371 1.1111 1.1114 1.508 1.1157 1.1169 1.5002 1.1141 1.118 1.5022 1.1126 1.1081 1.4063 1.4035 1.4033 1.4629 1.3584 1.4163 1.4057 1.4773 1.396 1.0889 1.3959 1.0883 1.3949 1.1076 1.1096 1.399 1.0883 1.0884 1.3899 1.0896 1.3934 1.0897 1.4069 1.0911 1.401 1.4135 1.3992 1.0859 1.3887 1.0886 1.3942 1.0908 1.4031 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 6 6 7 5 5 5 9 9 31 5 5 5 10 10 33 5 5 5 12 12 35 6 6 6 11 11 37 7 7 11 9 9 10 8 8 13 12 12 17 3 3 12 10 10 19 11 11 20 3 3 13 4 4 4 14 14 41 15 15 20 16 16 19 13 13 23 17 17 24 1 1 21 22 22 23 4 4 26 25 25 28 25 25 29 26 26 30 27 27 30 2 2 28 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 27 27 27 28 28 28 29 29 29 30 30 30 17 25 7 8 8 9 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 11 15 15 10 16 16 13 14 14 17 21 21 12 18 18 19 39 39 20 40 40 13 22 22 14 41 42 41 42 42 20 43 43 19 44 44 23 45 45 24 46 46 21 24 24 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 28 29 29 91.7876 118.1879 110.8051 110.9261 110.5219 108.1895 108.8008 113.0463 109.5794 110.0512 107.1321 112.4882 112.7122 106.6367 108.5685 109.8692 106.3574 110.376 112.9697 108.4173 110.5626 107.9874 106.3046 112.258 109.5047 109.3773 108.4277 110.9717 106.1026 121.8405 118.5168 119.6304 120.4959 119.8062 119.6813 121.9315 125.8076 112.23 112.4874 128.3855 119.1271 112.8508 116.6053 130.5431 120.3508 120.0184 119.6308 120.3325 119.9314 119.7361 110.6435 127.1387 122.2177 102.3487 108.7752 109.7877 113.0497 112.4923 110.0567 120.0007 119.9583 120.0409 120.0042 119.982 120.0137 118.1081 120.4182 121.4737 118.3315 121.0124 120.6561 118.8701 118.4947 122.6352 119.5804 120.1126 120.307 125.4069 112.5887 122.0041 118.5777 121.7491 119.6728 118.8342 119.3886 121.7772 119.3813 120.1099 120.5089 119.1294 120.6034 120.2671 119.1318 118.7949 122.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 17 17 14 14 25 25 25 18 18 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 31 31 31 32 32 32 5 5 33 33 34 34 5 5 35 35 36 36 6 6 37 37 38 38 7 7 15 15 7 7 11 11 9 9 10 10 8 8 14 14 8 8 13 13 12 12 21 21 12 12 17 17 3 3 3 12 12 12 10 10 39 39 11 11 40 40 3 3 13 13 15 15 43 43 13 13 45 45 17 17 46 46 1 1 21 21 4 4 27 27 4 4 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 51 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 14 14 17 17 18 18 18 25 25 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 12 18 13 22 14 41 42 26 27 9 31 32 9 31 32 10 33 34 10 33 34 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 11 15 11 15 11 15 13 14 13 14 13 14 10 16 10 16 10 16 9 16 9 16 19 39 19 39 20 40 20 40 17 21 17 21 3 18 3 18 3 22 3 22 23 45 23 45 4 41 42 4 41 42 20 43 20 43 19 44 19 44 24 46 24 46 16 44 16 44 1 24 1 24 23 47 23 47 22 47 22 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 2 29 2 29 2 28 2 28 -0.229 179.4746 0.1076 -179.973 -172.47 67.6786 -52.8029 -0.3208 179.8701 66.7685 -174.2529 -55.3711 -170.0842 -51.1055 67.7763 -48.0624 75.0916 -168.5675 -171.4429 -48.2889 68.052 164.0159 -71.6257 45.9242 -72.6737 51.6847 169.2346 -51.8315 68.6541 -175.4657 -170.3158 -49.8303 66.05 72.1262 -167.3882 -51.508 15.946 -165.3331 -109.4969 69.224 134.5715 -46.7076 146.4678 -35.7144 20.7388 -161.4434 -95.1771 82.6407 21.0954 -160.3932 -100.0111 78.5003 143.8339 -37.6548 -2.8715 178.6153 178.4215 -0.0917 -178.6701 1.4215 0.0798 -179.8286 -178.5149 1.4191 0.0087 179.9427 177.8882 -2.0483 -0.2001 179.8634 -177.7178 2.631 0.2816 -179.3696 0.027 -179.8971 179.9701 0.046 179.9543 -0.0164 0.0214 -179.9493 11.6067 128.4285 -106.1511 -168.7527 -51.931 73.4895 0.0157 -179.9284 179.9244 -0.0196 0.0871 -179.9791 -179.847 0.0867 -179.9847 0.0121 -0.0738 179.9229 -0.0993 179.9669 179.8447 -0.0891 179.9371 -0.0609 -0.0925 179.9095 0.0343 -179.9796 -179.9624 0.0237 -179.9648 0.0491 0.0332 -179.953 -179.854 0.3794 -0.0618 -179.8284 179.8293 -0.1476 0.0127 -179.9642 0.0896 -179.8817 179.8612 -0.1101 0.0077 179.9998 179.9841 -0.0238 179.9349 -0.0721 -0.0939 179.8991 -179.9847 0.0223 0.0232 -179.9698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 306 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 51 51 51 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= 26335 NPrTT= 131492 LenC2= 21287 LenP2D= 63269. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 359 RedAO= T EigKep= 4.93D-04 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00241 0.00330 0.00770 0.00807 0.00977 0.01232 0.01277 0.01504 0.01583 0.01598 0.01793 0.01822 0.01866 0.01913 0.02007 0.02034 0.02070 0.02073 0.02082 0.02089 0.02092 0.02097 0.02098 0.02105 0.02114 0.02116 0.02119 0.02120 0.02130 0.02131 0.02137 0.02143 0.02161 0.02168 0.02174 0.02316 0.03093 0.03218 0.04331 0.04643 0.05357 0.05466 0.06018 0.06520 0.06642 0.06865 0.07598 0.08364 0.08836 0.09287 0.09850 0.10031 0.10185 0.11510 0.12032 0.13598 0.14291 0.15410 0.15946 0.15988 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16018 0.16077 0.16153 0.17263 0.17539 0.19449 0.20141 0.22000 0.22023 0.22454 0.22610 0.22960 0.23179 0.23373 0.23921 0.24039 0.24317 0.24417 0.24833 0.24996 0.25005 0.25030 0.25194 0.26111 0.26174 0.27090 0.27960 0.28817 0.29773 0.30769 0.30933 0.31529 0.31779 0.31835 0.31935 0.32014 0.32111 0.32245 0.32345 0.32362 0.32480 0.32528 0.32665 0.32803 0.33368 0.34688 0.34704 0.34723 0.34848 0.34893 0.34938 0.34959 0.35000 0.35006 0.35066 0.35322 0.35570 0.35929 0.36563 0.38721 0.40068 0.40296 0.41178 0.41535 0.41897 0.42084 0.43652 0.44474 0.44696 0.45313 0.45477 0.45759 0.46041 0.46190 0.46452 0.46674 0.47566 0.49371 0.53412 0.53617 RFO step: Lambda=-1.69310975D-08. 1 2 0.00061683 0.00000026 0.00000017 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3.71537 3.45135 3.43837 3.41478 2.80168 2.65405 2.80984 2.80483 2.81233 2.90883 2.08975 2.11613 2.87759 2.12355 2.08863 2.87118 2.11316 2.09256 2.87881 2.09412 2.09192 2.68300 2.67745 2.67946 2.75741 2.61674 2.70646 2.68940 2.82503 2.66546 2.07404 2.66610 2.07390 2.66201 2.08906 2.09840 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-0.97470 -0.04863 3.09747 1.16893 -3.01632 -0.95786 -2.92169 -0.82375 1.23471 -0.86277 1.26164 -2.99292 -3.05925 -0.93484 1.09379 3.00097 -1.13215 0.89157 -1.09778 1.05228 3.07600 -0.87310 1.23361 -3.01594 -2.95384 -0.84713 1.18650 1.26726 -2.90921 -0.87558 0.30621 -2.86617 -1.83562 1.27519 2.42243 -0.74995 2.12114 -1.03914 -0.04906 3.07384 -2.07784 1.04507 0.33201 -2.82650 -1.76765 1.35702 2.47017 -0.68834 -0.04962 3.10863 3.12286 -0.00207 -3.11099 0.03200 0.00035 -3.13984 -3.12278 0.02056 0.00207 -3.13778 3.12035 -0.01780 -0.00431 3.14072 -3.11930 0.07107 0.00553 -3.08728 0.00113 -3.13242 3.13966 0.00611 3.13950 0.00225 0.00150 -3.13574 0.97778 3.09927 -1.10252 -2.21488 -0.09340 1.98800 0.00141 -3.13904 -3.14158 0.00116 -0.00031 -3.14022 3.13953 -0.00038 3.14154 0.00253 -0.00933 3.13484 -0.00143 3.13847 3.13902 -0.00427 3.13782 -0.00587 -0.00810 3.13139 0.00489 -3.13763 -3.13924 0.00142 -3.14102 0.00150 0.00267 -3.13800 -3.13810 0.00086 -0.00123 3.13774 3.13778 -0.00501 0.00047 3.14087 0.00072 -3.14042 -3.13831 0.00373 0.00077 3.14096 -3.13960 0.00059 -3.14119 0.00054 -0.00005 -3.14150 3.14044 -0.00129 0.00025 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.003542 0.000617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.250780e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 23 30 14 17 18 25 6 7 8 9 31 32 10 33 34 12 35 36 11 37 38 11 15 16 13 14 17 21 18 19 39 20 40 22 41 42 20 43 44 23 45 24 46 24 47 26 27 28 48 29 49 30 50 30 51 1.9661 1.8264 1.8195 1.807 1.4826 1.4045 1.4869 1.4843 1.4882 1.5393 1.1058 1.1198 1.5228 1.1237 1.1053 1.5194 1.1182 1.1073 1.5234 1.1082 1.107 1.4198 1.4168 1.4179 1.4592 1.3847 1.4322 1.4232 1.4949 1.4105 1.0975 1.4108 1.0975 1.4087 1.1055 1.1104 1.4151 1.0956 1.0957 1.4022 1.0935 1.4106 1.0943 1.4183 1.0932 1.4178 1.418 1.4148 1.0935 1.4079 1.0938 1.405 1.0938 1.4111 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 18 6 6 7 5 5 5 9 9 31 5 5 5 10 10 33 5 5 5 12 12 35 6 6 6 11 11 37 7 7 11 9 9 10 8 8 13 12 12 17 3 3 12 10 10 19 11 11 20 3 3 13 4 4 4 14 14 41 15 15 20 16 16 19 13 13 23 17 17 24 1 1 21 22 22 23 4 4 26 25 25 28 25 25 29 26 26 30 27 27 30 2 2 28 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 27 27 27 28 28 28 29 29 29 30 30 30 17 25 7 8 8 9 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 11 15 15 10 16 16 13 14 14 17 21 21 12 18 18 19 39 39 20 40 40 13 22 22 14 41 42 41 42 42 20 43 43 19 44 44 23 45 45 24 46 46 21 24 24 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 28 29 29 89.4564 116.9937 110.8735 112.1228 111.7246 109.5638 108.4808 111.2931 110.0848 109.9852 107.3953 112.7744 110.4027 108.5241 108.6271 109.9328 106.3841 113.0258 111.2393 107.1127 109.1428 109.636 106.4516 111.9487 108.5693 109.7732 109.2655 110.2458 106.8912 121.2601 119.193 119.5237 120.1827 120.6648 119.1456 124.122 123.2418 112.6289 113.013 128.4719 118.5148 113.3435 118.7266 127.8738 121.0008 119.3325 119.6667 121.1359 119.1077 119.7564 111.5574 126.3037 122.1371 108.0457 111.4365 108.7182 109.503 111.143 108.012 119.5908 120.1316 120.2776 119.6031 120.1463 120.2505 118.7547 120.7859 120.4589 118.8318 121.3282 119.8399 118.8508 118.5745 122.5746 119.1847 120.4038 120.4115 124.6715 115.131 120.197 119.6107 121.5793 118.8098 120.1677 118.848 120.9842 119.4236 120.162 120.4144 119.047 120.4375 120.5155 119.2789 119.1672 121.554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 17 17 14 14 25 25 25 18 18 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 31 31 31 32 32 32 5 5 33 33 34 34 5 5 35 35 36 36 6 6 37 37 38 38 7 7 15 15 7 7 11 11 9 9 10 10 8 8 14 14 8 8 13 13 12 12 21 21 12 12 17 17 3 3 3 12 12 12 10 10 39 39 11 11 40 40 3 3 13 13 15 15 43 43 13 13 45 45 17 17 46 46 1 1 21 21 4 4 27 27 4 4 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 14 14 17 17 18 18 18 25 25 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 12 18 13 22 14 41 42 26 27 9 31 32 9 31 32 10 33 34 10 33 34 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 11 15 11 15 11 15 13 14 13 14 13 14 10 16 10 16 10 16 9 16 9 16 19 39 19 39 20 40 20 40 17 21 17 21 3 18 3 18 3 22 3 22 23 45 23 45 4 41 42 4 41 42 20 43 20 43 19 44 19 44 24 46 24 46 16 44 16 44 1 24 1 24 23 47 23 47 22 47 22 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 2 29 2 29 2 28 2 -0.2364 177.2549 0.0882 179.6103 -176.579 63.0801 -55.8528 -2.7691 177.4873 66.9726 -172.8259 -54.8841 -167.3903 -47.1889 70.753 -49.4216 72.2978 -171.469 -175.2813 -53.5619 62.6713 171.9304 -64.8765 51.0732 -62.8993 60.2937 176.2435 -50.0271 70.6798 -172.8018 -169.245 -48.5382 67.9802 72.6105 -166.6826 -50.1642 17.5305 -164.2345 -105.1876 73.0475 138.7806 -42.9844 121.5146 -59.5421 -2.8316 176.1117 -119.0721 59.8712 19.023 -161.9402 -101.2789 77.7579 141.529 -39.4342 -2.8357 178.113 178.935 -0.1164 -178.2484 1.8314 0.0177 -179.9024 -178.9281 1.1731 0.1185 -179.7803 178.7909 -1.0138 -0.2516 179.9437 -178.7322 4.055 0.3201 -176.8927 0.069 -179.4762 179.895 0.3498 179.8791 0.1311 0.0836 -179.6643 55.9672 177.512 -63.2338 -126.9511 -5.4063 113.8479 0.0814 -179.8533 -179.9987 0.0665 -0.02 -179.9212 179.8782 -0.0231 179.9935 0.1404 -0.5314 179.6155 -0.08 179.8211 179.8546 -0.2442 179.7868 -0.3338 -0.4644 179.415 0.277 -179.7746 -179.8676 0.0808 -179.9671 0.0845 0.1531 -179.7953 -179.8001 0.0523 -0.0687 179.7837 179.7813 -0.2871 0.0252 179.9569 0.0415 -179.9326 -179.8149 0.2109 0.0447 179.9631 -179.8855 0.0329 -179.9784 0.0295 -0.0043 -179.9964 179.9351 -0.0727 0.0167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 477.6955999999997 AuxInfo=1/0/N:20,19,16,15,24,28,29,26,27,22,9,6,21,7,8,18,11,10,23,30,25,13,12,17,14,1,2,5,4,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51BrClSONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;s3s12;s10;s11;s3s13;s4s14;s15;s16s19;s13;s17;s1s21;s22s23;s4;s25;s25;s26;s27;s2s28s29;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s18;s18;s19;s20;s21;s22;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1372715 0.0551181 0.0418187 -9.97067 -9.95934 -9.95394 -9.94344 -9.94140 -9.93650 -9.93469 -9.93361 -9.92652 -9.92298 -9.92083 -9.92065 -9.92000 -9.91829 -9.91670 -9.91604 -9.91536 -9.91510 -9.91087 -9.90816 -9.90491 -9.90466 -9.90435 -9.90375 -9.18237 -7.71828 -7.00763 -6.99418 -6.99378 -5.74036 -5.73491 -5.72914 -0.99350 -0.86163 -0.84020 -0.82672 -0.79919 -0.79040 -0.77235 -0.75094 -0.73178 -0.71721 -0.71000 -0.70490 -0.69675 -0.67886 -0.66498 -0.65435 -0.63523 -0.62372 -0.59099 -0.57809 -0.56990 -0.55876 -0.55152 -0.54621 -0.53243 -0.50925 -0.50109 -0.49114 -0.46880 -0.45984 -0.45100 -0.44544 -0.44202 -0.43864 -0.43395 -0.42947 -0.42334 -0.41402 -0.40819 -0.40421 -0.40337 -0.39689 -0.39429 -0.38663 -0.38263 -0.37477 -0.37130 -0.36353 -0.36022 -0.35611 -0.35422 -0.35014 -0.34040 -0.34016 -0.33579 -0.33230 -0.32631 -0.31692 -0.31539 -0.31364 -0.31286 -0.29629 -0.28938 -0.28456 -0.27003 -0.26777 -0.26425 -0.25647 -0.25586 -0.24225 -0.22861 -0.22043 -0.21209 -0.20030 -0.19232 -0.19021 -0.06493 -0.04779 -0.04354 -0.04171 -0.03447 -0.03405 -0.03119 -0.00319 0.00872 0.02690 0.03581 0.04099 0.04902 0.05496 0.05980 0.07236 0.08493 0.08658 0.09223 0.09396 0.09807 0.10153 0.10227 0.10469 0.10884 0.11523 0.12599 0.12948 0.13247 0.13346 0.13969 0.14326 0.14484 0.15004 0.15272 0.15480 0.15904 0.16109 0.16691 0.17362 0.17873 0.18800 0.19070 0.19530 0.20052 0.20311 0.20719 0.21029 0.21626 0.22300 0.22576 0.22960 0.23595 0.24257 0.24278 0.24420 0.25480 0.25728 0.26486 0.27489 0.28008 0.28460 0.28803 0.28830 0.29533 0.30125 0.30620 0.30864 0.31484 0.32228 0.32437 0.32579 0.32671 0.33623 0.33806 0.34016 0.34728 0.35140 0.35253 0.35385 0.35859 0.35982 0.36502 0.36813 0.36941 0.37171 0.37607 0.37697 0.37977 0.38547 0.38724 0.39065 0.39353 0.39580 0.39817 0.40301 0.40796 0.41439 0.41497 0.41720 0.42277 0.42669 0.42784 0.43207 0.43439 0.43878 0.44470 0.44700 0.45117 0.45227 0.45969 0.46413 0.46954 0.47833 0.48598 0.49337 0.50102 0.50675 0.51237 0.51857 0.52290 0.52920 0.53434 0.54473 0.55435 0.57730 0.57903 0.58917 0.59411 0.59507 0.60945 0.62069 0.62518 0.62851 0.63782 0.63996 0.64266 0.64624 0.65906 0.66578 0.68528 0.68878 0.70037 0.71034 0.72676 0.73935 0.74728 0.75014 0.75924 0.76881 0.78998 0.80818 0.82013 0.83140 0.83960 0.84720 0.85824 0.87277 0.90053 0.90602 0.91242 0.92485 0.92801 0.93502 0.94194 0.95383 0.95917 0.96917 0.97795 0.98152 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.5128 2.3065 1.8010 2.9709 -219.6865 -200.1565 -188.0333 -16.5043 -8.6755 5.2661 -17.0611 2.4690 14.5921 -16.5043 -8.6755 5.2661 -161.2466 154.8106 89.2732 -8.5366 112.8095 28.5917 -26.2582 63.2814 -13.0437 30.4042 -17648.6261 -9040.6502 -1856.9683 -1806.1905 -501.4709 -1324.2551 -1012.1096 -163.8012 -1054.2367 -4399.7681 -3036.4059 -1689.9212 -272.0171 -35.4032 -451.7643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.6955999999997 AuxInfo=1/0/N:20,19,16,15,24,28,29,26,27,22,9,6,21,7,8,18,11,10,23,30,25,13,12,17,14,1,2,5,4,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51BrClSONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;s3s12;s10;s11;s3s13;s4s14;s15;s16s19;s13;s17;s1s21;s22s23;s4;s25;s25;s26;s27;s2s28s29;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s18;s18;s19;s20;s21;s22;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1261787 0.0535130 0.0403915 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= 337 337 337 337 337 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 26335 NPrTT= 131492 LenC2= 20931 LenP2D= 61995. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 359 RedAO= T EigKep= 5.24D-04 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 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= 329 330 330 330 331 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1964.59819926513 -1964.71515918673 -0.116959921592 -1965.00105087100 -0.285891684271 -1964.99460067006 0.006450200941 -1965.05561466608 -0.061013996028 -1965.06066859962 -0.005053933541 -1965.06091890561 -0.000250305982 -1965.06098601574 -0.000067110131 -1965.06099028892 -0.000004273181 -1965.06099061757 -0.000000328650 -1965.06099066536 -0.000000047795 -1965.06099067104 -0.000000005678 -1965.06099067135 -0.000000000311 -1965.06099067141 -0.000000000055 -1965.06099067142 -0.000000000012 -1965.06099067 15 1.949562063533e+03 -1.052023588848e+04 3.649017471420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 409603 IEndB= 409603 NGot= 939524096 MDV= 939260374 LenX= 939260374 LenY= 939131052 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. -2.01733344e-01 9.07464998e-01 7.08549342e-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 35 17 16 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 0.016484492 0.009655023 0.004433569 -0.043650037 -0.017921658 -0.006893870 -0.008667185 -0.031101250 -0.028318313 0.004146541 0.004298779 0.003286118 0.013975426 0.011058042 0.009924902 -0.006493865 -0.008674572 -0.001715423 0.001619369 -0.015204630 -0.001746643 -0.012601013 -0.005218987 0.005494033 -0.000159572 -0.005820709 0.011256461 0.003937752 -0.002465742 -0.001398765 0.000665348 -0.001317264 0.004626171 0.025963389 0.014405105 0.004207415 -0.010773202 0.003791674 0.007117823 -0.003139841 0.005194707 0.006462673 0.002072732 0.000595951 -0.003379703 -0.003069647 0.001133638 0.001108684 0.004447966 0.005793339 0.003258949 -0.009399786 -0.004283888 0.000190084 -0.001238891 0.005139236 -0.009784253 -0.010120799 0.005466542 0.000174811 -0.001045721 0.005004608 0.005277492 -0.001299512 -0.006741864 -0.005978752 -0.001406673 -0.000628585 -0.000324173 0.010579755 -0.002314286 -0.005171278 0.002838691 -0.010984903 -0.005942013 0.002254287 0.004492272 0.002408498 0.000651241 0.002417966 0.001364862 -0.004786513 0.003855990 0.002735990 -0.001741694 -0.006907780 -0.004012267 0.021855074 0.008706105 0.003205400 0.000547189 0.001061911 -0.003637714 0.002866598 0.003159152 -0.001549674 0.003426244 -0.000309539 0.003107245 0.000296840 0.004821423 0.003922010 -0.001202624 0.002486888 -0.000812320 -0.002612078 0.004838627 -0.002850420 0.003374128 0.000333968 0.001182940 -0.000321242 0.000645801 -0.000993796 0.003983805 -0.000661415 -0.003905929 -0.002991520 -0.000197288 0.005017751 0.000057017 0.004886378 -0.000190117 0.001037881 0.000026310 0.003179657 -0.001178860 0.002434924 -0.004244583 -0.004248409 0.002776356 -0.000554615 0.001924845 0.002029907 0.001604907 0.001028923 -0.002118289 -0.002401791 0.001752585 0.000092399 -0.000407290 0.000610790 0.004156069 0.002766647 0.002822068 -0.000649537 -0.000613462 -0.002155788 0.000518836 0.000482711 -0.000916501 -0.001755740 -0.000970639 0.043650037 0.007627229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1965.08194545001 -1965.08214973807 -0.000204288057 -1965.08214894058 0.000000797490 -1965.08215083645 -0.000001895870 -1965.08215104142 -0.000000204968 -1965.08215108112 -0.000000039708 -1965.08215108411 -0.000000002986 -1965.08215108429 -0.000000000180 -1965.08215108440 -0.000000000108 -1965.08215108439 0.000000000010 -1965.08215108 10 1.948232585297e+03 -1.038433031098e+04 3.581695438932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 409603 IEndB= 409603 NGot= 939524096 MDV= 939260374 LenX= 939260374 LenY= 939131052 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699834 -88.124782 -18.802198 -14.010597 -9.976400 -9.973291 -9.971421 -9.964213 -9.954848 -9.954382 -9.947654 -9.940554 -9.935901 -9.934719 -9.934030 -9.933776 -9.932016 -9.931245 -9.925609 -9.924516 -9.922167 -9.918270 -9.918004 -9.917955 -9.909515 -9.907952 -9.907669 -9.907254 -9.906633 -9.178850 -7.726186 -7.004608 -6.990816 -6.990621 -5.748312 -5.743751 -5.737045 -0.977706 -0.865386 -0.833899 -0.808805 -0.793189 -0.782624 -0.761366 -0.748727 -0.729503 -0.714753 -0.707437 -0.701259 -0.694683 -0.678437 -0.663296 -0.660345 -0.638466 -0.626742 -0.591222 -0.577054 -0.567552 -0.558342 -0.547856 -0.546156 -0.537653 -0.505230 -0.499107 -0.494001 -0.465776 -0.462167 -0.455151 -0.448601 -0.437781 -0.435811 -0.432353 -0.429525 -0.420863 -0.416692 -0.410063 -0.402814 -0.401008 -0.395042 -0.392979 -0.386786 -0.380332 -0.375839 -0.367702 -0.364634 -0.358631 -0.355489 -0.352428 -0.347286 -0.343115 -0.339551 -0.335888 -0.332801 -0.321213 -0.319079 -0.315937 -0.309111 -0.309014 -0.296575 -0.294113 -0.291219 -0.274052 -0.266601 -0.264376 -0.260056 -0.259953 -0.242458 -0.225660 -0.220348 -0.217782 -0.209028 -0.199564 -0.185445 -0.081281 -0.055473 -0.053554 -0.052822 -0.042447 -0.037909 -0.036770 -0.019049 -0.017081 -0.012549 0.031043 0.034541 0.045866 0.052071 0.057432 0.065947 0.082964 0.084461 0.086306 0.090144 0.095830 0.098833 0.099704 0.103194 0.106315 0.113227 0.116169 0.125694 0.129719 0.133044 0.137176 0.139162 0.141945 0.144368 0.147071 0.150208 0.154238 0.158251 0.163614 0.165929 0.170114 0.173007 0.186601 0.188135 0.193561 0.200574 0.201483 0.202924 0.208236 0.211183 0.215314 0.220216 0.226083 0.235440 0.240266 0.245035 0.251988 0.253276 0.262727 0.265464 0.275570 0.278854 0.285083 0.286605 0.293003 0.296660 0.297870 0.309680 0.312325 0.315135 0.318783 0.323035 0.328805 0.331507 0.334253 0.337596 0.343534 0.344390 0.349157 0.349777 0.350378 0.354877 0.355303 0.360053 0.364108 0.368494 0.370564 0.374343 0.375185 0.379942 0.382281 0.386104 0.387705 0.391527 0.394086 0.397046 0.400711 0.406207 0.408818 0.412461 0.415488 0.416708 0.420400 0.421492 0.426758 0.429264 0.439928 0.443660 0.447119 0.450461 0.454373 0.459950 0.464325 0.468574 0.472625 0.472766 0.485600 0.498237 0.505126 0.508449 0.513008 0.520872 0.524890 0.540437 0.558958 0.564879 0.570381 0.574188 0.582926 0.589387 0.600147 0.601061 0.609844 0.616074 0.618910 0.624995 0.628255 0.628923 0.647216 0.664125 0.677674 0.687831 0.690560 0.707337 0.713208 0.729349 0.739325 0.749301 0.754341 0.766117 0.784773 0.797084 0.806138 0.815333 0.837564 0.851393 0.860944 0.871820 0.874911 0.882363 0.897474 0.905719 0.919920 0.924343 0.933695 0.936736 0.941054 0.952299 0.965839 0.967498 0.971746 0.984395 0.987345 0.996272 1.014347 1.025751 1.029668 1.040394 1.044195 1.071764 1.092037 1.100566 1.113171 1.140966 1.144036 1.160653 1.167608 1.171510 1.174939 1.187942 1.193254 1.203214 1.218927 1.236715 1.249035 1.262831 1.292083 1.303085 1.316141 1.348806 1.405023 1.413511 1.450163 1.459464 1.465708 1.499942 1.601526 1.796924 5.091534 5.124768 5.261258 5.877915 5.908782 5.912661 7.533167 7.695940 8.805767 22.255133 22.303792 22.344512 22.473640 22.498430 22.528076 22.542880 22.556939 22.563758 22.566848 22.578046 22.608892 22.612264 22.623344 22.643943 22.658279 22.671964 22.676016 22.689194 22.703424 22.705956 22.752427 22.760835 22.788972 22.795364 31.537291 41.555881 191.826527 217.706961 137.016911 121.095735 29.115952 22.048757 15.957092 15.957073 15.957020 15.956657 15.952847 15.952764 15.956821 15.952792 15.953457 15.958032 15.954797 15.956434 15.953475 15.955259 15.954891 15.955244 15.954921 15.954387 15.954678 15.954317 15.956153 15.955692 15.955654 15.955013 15.954795 21.398086 18.392427 20.479096 20.497610 20.497469 17.453967 17.459974 17.471231 2.518371 1.681261 1.579430 1.869289 1.377477 1.503859 2.174925 1.231166 1.603058 1.570589 1.638668 1.574720 1.631859 1.719159 1.703470 1.875881 1.894127 1.639609 1.519205 1.499033 1.512179 1.619527 1.505388 1.428719 1.627242 1.445560 1.366966 1.465050 1.049862 1.292253 1.281148 1.360723 1.335531 1.477160 1.270306 1.447376 1.276618 1.256549 1.311374 1.305119 1.313330 1.357332 1.211969 1.268469 1.296656 1.081706 1.215403 1.554099 1.144887 1.263294 1.281338 1.844036 1.353959 1.344645 1.462731 1.455475 1.428149 1.358576 1.696843 1.179370 1.451242 1.793874 1.693359 1.527222 1.096850 2.381073 1.805755 1.015811 1.190282 1.151270 1.173721 1.216663 1.212029 1.513631 1.853727 1.680225 1.585654 1.503293 1.411153 1.424233 1.359691 1.697545 1.431241 1.647636 2.014724 2.596889 2.186381 0.533091 0.369824 0.471250 1.600033 1.292501 1.472234 1.408225 1.534779 1.789633 1.475245 1.338913 1.259821 1.396473 1.351795 1.514417 1.359147 1.317433 1.189627 1.158992 1.284073 1.294551 1.506212 1.439931 1.341594 1.273931 1.402239 1.250037 1.470888 1.351743 1.185392 1.395152 1.366901 1.560442 1.544444 1.091346 1.247595 1.351894 1.361299 1.481340 1.546592 1.760956 1.439248 1.489030 1.301172 1.370587 1.574462 1.358126 1.517784 1.400350 1.311936 1.336016 1.496417 1.458516 1.422229 1.463975 1.674593 1.643901 1.515674 1.479987 1.765920 1.429622 1.575170 1.480881 1.725550 1.690092 1.710540 1.664565 1.698756 1.747120 1.626278 1.530354 1.745021 1.729173 1.984850 1.733187 1.661179 1.638874 1.962991 1.926740 1.654563 2.004715 2.056326 1.742266 1.703073 1.799267 2.122576 2.063745 2.060598 1.761164 1.863430 1.826894 2.289801 1.833553 2.094427 1.890154 1.797642 2.007555 1.987242 1.520293 1.817156 1.876709 1.849657 2.132818 1.953356 2.073260 2.044435 1.691302 1.757264 2.011184 2.156081 2.339809 1.980607 2.074941 2.173309 2.254527 2.181202 2.674718 2.353425 2.280258 2.977586 2.410234 2.796555 2.102849 2.465560 2.984120 2.995497 2.468106 2.123683 2.191108 2.460852 2.983703 2.631942 2.587346 2.407178 2.373988 2.447836 2.422293 2.375052 2.336835 2.891749 2.345346 2.319899 2.462019 2.536699 2.584190 2.646605 2.661535 2.751824 2.710244 2.772339 2.806998 2.926031 2.927841 2.954797 2.901353 2.893698 2.889748 2.953428 2.942508 2.894473 2.897847 3.027930 3.045939 2.924916 2.978948 2.877115 2.968169 2.887115 2.851931 3.195546 2.788164 2.756757 2.860700 2.965085 2.688282 2.640595 2.804547 2.785814 2.993880 2.685535 2.874671 3.063410 2.916231 2.931141 2.985282 2.704624 2.925747 2.785884 3.049955 2.980699 2.940010 2.984286 2.906001 2.997061 3.054010 3.829072 5.353239 13.838167 13.884644 13.861302 16.519586 16.517002 16.579323 27.780616 5.503841 34.856864 57.408048 57.407803 57.407337 57.404961 57.405505 57.409927 57.403493 57.407795 57.402903 57.410355 57.403659 57.393280 57.402798 57.397811 57.400219 57.396057 57.397256 57.396256 57.398470 57.392930 57.390909 57.390947 57.383683 57.384534 57.389078 80.072721 105.841530 495.429654 561.914282 1.948232585297D+03 PT21808.900S 2018-04-19T11:33:43.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21246 0.79161 1.06920 1.26119 1.34345 0.27683 0.45531 0.52599 0.01691 0.02013 0.02413 0.74381 1.22406 0.97420 1.01016 1.08506 0.92531 1.78646 1.80036 1.80235 0.22808 0.22733 0.22751 0.72254 0.89528 0.91674 0.59602 0.89848 0.95767 0.74106 1.22730 0.97860 1.00544 1.08920 0.87023 1.79177 1.80280 1.80196 0.21127 0.20965 0.20981 0.62261 0.76285 0.75133 0.30074 0.64276 0.63506 1.13228 0.85936 0.94131 0.90392 1.08811 1.11540 1.24907 0.29609 0.29752 0.41445 1.15952 0.83071 0.83598 0.80095 1.00414 1.06357 0.90595 0.20114 0.25812 0.06078 1.17434 0.81419 0.72983 0.64018 0.88537 0.91494 0.82735 0.07236 0.21276 0.10488 1.17429 0.81407 0.72652 0.69723 0.91559 0.87600 0.85815 0.14806 0.14341 0.14880 1.17429 0.81408 0.72612 0.68544 0.82375 0.90330 0.92116 0.10641 0.16891 0.17133 1.17422 0.81411 0.72174 0.65992 0.87589 0.91857 0.89564 0.12487 0.20117 0.16629 1.17433 0.81382 0.75386 0.39848 0.87389 0.82454 0.91235 -0.04892 0.10793 -0.07844 1.17434 0.81382 0.75375 0.39455 0.89454 0.82165 0.88954 -0.06793 0.10686 -0.05776 1.17426 0.81379 0.74585 0.31221 0.89873 0.87146 0.86195 -0.09193 -0.09855 -0.02600 1.17431 0.81373 0.75277 0.41831 0.91957 0.85973 0.85066 -0.03849 -0.10360 -0.04978 1.17429 0.81365 0.72981 0.78902 0.92105 0.86256 0.84164 0.07097 0.13941 0.15450 1.17434 0.81402 0.75133 0.53662 0.89938 0.82217 0.91415 0.14850 0.17023 0.15382 1.17435 0.81400 0.75215 0.53425 0.89403 0.82204 0.91784 0.14954 0.17324 0.16657 1.17426 0.81377 0.73707 0.69875 0.89621 0.86706 0.88318 0.02628 0.14884 0.16372 1.17436 0.81394 0.74627 0.66089 0.91448 0.77591 0.91766 0.13982 0.06504 0.15366 1.17438 0.81412 0.75450 0.51608 0.88676 0.82013 0.91771 0.03853 0.19254 0.13488 1.17438 0.81412 0.75478 0.51635 0.90216 0.82126 0.90051 0.15974 0.20485 -0.00105 1.17430 0.81393 0.74926 0.53544 0.90362 0.87530 0.86862 -0.00601 0.21754 0.20954 1.17433 0.81406 0.75065 0.52276 0.90510 0.86996 0.86209 -0.01632 0.19178 0.19491 1.17444 0.81395 0.74415 0.67048 0.82402 0.85421 0.88455 -0.01770 0.13846 0.16478 1.17435 0.81408 0.75406 0.51474 0.93950 0.84461 0.84600 0.12829 0.06879 0.12027 1.17441 0.81403 0.77944 0.25790 0.79430 0.90805 0.85551 -0.03298 -0.06738 0.10321 1.17427 0.81416 0.74849 0.50552 0.90867 0.90767 0.84337 -0.01717 0.19862 0.25050 1.17433 0.81409 0.75144 0.54102 0.94438 0.87623 0.81864 0.12324 0.13228 0.20702 1.17435 0.81404 0.75048 0.52488 0.94072 0.87603 0.81231 0.12524 0.02685 0.16147 1.17436 0.81408 0.75456 0.49754 0.91021 0.90209 0.81594 -0.06594 0.17313 0.20378 1.17434 0.81402 0.75130 0.60898 0.81512 0.91078 0.88200 -0.04807 0.06857 0.19210 0.51458 0.26700 0.51396 0.28520 0.51052 0.27209 0.50981 0.24307 0.51471 0.27389 0.50870 0.25740 0.50894 0.26594 0.51155 0.27063 0.52003 0.23801 0.52033 0.23869 0.50949 0.25095 0.50878 0.23975 0.51952 0.24707 0.51966 0.24775 0.51549 0.23346 0.51573 0.23098 0.51356 0.23360 0.51846 0.21841 0.51286 0.22283 0.51382 0.23393 0.51363 0.23127 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 Br Cl S 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 0.002793 -0.021393 0.345551 -0.297506 -0.120877 -0.376204 -0.502107 -0.494790 -0.552437 0.268164 0.276622 0.538237 0.402806 -0.496901 -0.384559 -0.398000 -0.409135 -0.362039 -0.249644 -0.247107 -0.341533 -0.269322 -0.251336 -0.204696 0.413502 -0.334108 -0.382663 -0.206373 -0.179749 -0.169156 0.218417 0.200848 0.217392 0.247122 0.211392 0.233901 0.225123 0.217823 0.241963 0.240981 0.239562 0.251469 0.233413 0.232590 0.251047 0.253291 0.252842 0.263134 0.264310 0.252244 0.255094 0.00000 -9.97329 -9.97142 -9.96421 -9.95485 -9.95438 -9.94765 -9.94055 -9.93590 -9.93472 -9.93403 -9.93378 -9.93202 -9.93125 -9.92561 -9.92452 -9.92217 -9.91827 -9.91800 -9.91795 -9.90951 -9.90795 -9.90767 -9.90725 -9.90663 -9.17885 -7.72619 -7.00461 -6.99082 -6.99062 -5.74831 -5.74375 -5.73705 -0.97771 -0.86539 -0.83390 -0.80880 -0.79319 -0.78262 -0.76137 -0.74873 -0.72950 -0.71475 -0.70744 -0.70126 -0.69468 -0.67844 -0.66330 -0.66034 -0.63847 -0.62674 -0.59122 -0.57705 -0.56755 -0.55834 -0.54786 -0.54616 -0.53765 -0.50523 -0.49911 -0.49400 -0.46578 -0.46217 -0.45515 -0.44860 -0.43778 -0.43581 -0.43235 -0.42952 -0.42086 -0.41669 -0.41006 -0.40281 -0.40101 -0.39504 -0.39298 -0.38679 -0.38033 -0.37584 -0.36770 -0.36463 -0.35863 -0.35549 -0.35243 -0.34729 -0.34312 -0.33955 -0.33589 -0.33280 -0.32121 -0.31908 -0.31594 -0.30911 -0.30901 -0.29658 -0.29411 -0.29122 -0.27405 -0.26660 -0.26438 -0.26006 -0.25995 -0.24246 -0.22566 -0.22035 -0.21778 -0.20903 -0.19956 -0.18545 -0.08128 -0.05547 -0.05355 -0.05282 -0.04245 -0.03791 -0.03677 -0.01905 -0.01708 -0.01255 0.03104 0.03454 0.04587 0.05207 0.05743 0.06595 0.08296 0.08446 0.08631 0.09014 0.09583 0.09883 0.09970 0.10319 0.10631 0.11323 0.11617 0.12569 0.12972 0.13304 0.13718 0.13916 0.14195 0.14437 0.14707 0.15021 0.15424 0.15825 0.16361 0.16593 0.17011 0.17301 0.18660 0.18814 0.19356 0.20057 0.20148 0.20292 0.20824 0.21118 0.21531 0.22022 0.22608 0.23544 0.24027 0.24503 0.25199 0.25328 0.26273 0.26546 0.27557 0.27885 0.28508 0.28660 0.29300 0.29666 0.29787 0.30968 0.31233 0.31513 0.31878 0.32303 0.32880 0.33151 0.33425 0.33760 0.34353 0.34439 0.34916 0.34978 0.35038 0.35488 0.35530 0.36005 0.36411 0.36849 0.37056 0.37434 0.37518 0.37994 0.38228 0.38610 0.38771 0.39153 0.39409 0.39705 0.40071 0.40621 0.40882 0.41246 0.41549 0.41671 0.42040 0.42149 0.42676 0.42926 0.43993 0.44366 0.44712 0.45046 0.45437 0.45995 0.46433 0.46857 0.47262 0.47277 0.48560 0.49824 0.50513 0.50845 0.51301 0.52087 0.52489 0.54044 0.55896 0.56488 0.57038 0.57419 0.58293 0.58939 0.60015 0.60106 0.60984 0.61607 0.61891 0.62500 0.62826 0.62892 0.64722 0.66413 0.67767 0.68783 0.69056 0.70734 0.71321 0.72935 0.73933 0.74930 0.75434 0.76612 0.78477 0.79708 0.80614 0.81533 0.83756 0.85139 0.86094 0.87182 0.87491 0.88236 0.89747 0.90572 0.91992 0.92434 0.93369 0.93674 0.94105 0.95230 0.96584 0.96750 0.97175 0.98440 0.98734 0.99627 1.01435 1.02575 1.02967 1.04039 1.04420 1.07176 1.09204 1.10057 1.11317 1.14097 1.14404 1.16065 1.16761 1.17151 1.17494 1.18794 1.19325 1.20321 1.21893 1.23672 1.24903 1.26283 1.29208 1.30309 1.31614 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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 1.21415 0.78625 1.11478 1.25238 1.29303 0.32995 0.46321 0.48470 0.02011 0.01859 0.02320 0.74383 1.22403 0.97452 1.01051 1.08655 0.92891 1.78554 1.79944 1.80263 0.22867 0.22760 0.22794 0.70401 0.88078 0.91510 0.63961 0.90139 0.98633 0.74107 1.22729 0.97880 1.00571 1.08924 0.88190 1.79124 1.80439 1.79944 0.21157 0.20964 0.21032 0.61196 0.77921 0.71740 0.34870 0.73644 0.58239 1.13236 0.85930 0.94677 0.91246 1.08087 1.02943 1.31097 0.30361 0.22344 0.46519 1.15944 0.83080 0.83168 0.77546 1.04605 0.97380 0.97869 0.21824 0.13973 0.14353 1.17433 0.81419 0.72988 0.63800 0.88257 0.92631 0.82099 0.09537 0.19942 0.09610 1.17428 0.81406 0.72688 0.69973 0.90337 0.83691 0.91094 0.14508 0.08092 0.19646 1.17429 0.81406 0.72507 0.69515 0.86608 0.88332 0.89870 0.16556 0.15684 0.14775 1.17424 0.81413 0.72253 0.65829 0.88396 0.90008 0.89897 0.14544 0.16343 0.17678 1.17437 0.81385 0.75306 0.42358 0.86690 0.85907 0.86414 -0.05697 0.01663 0.00828 1.17439 0.81386 0.75222 0.42391 0.87938 0.85742 0.84629 -0.07221 0.02760 0.03309 1.17433 0.81382 0.74817 0.36077 0.89104 0.84445 0.86708 -0.07179 0.04130 -0.13697 1.17434 0.81377 0.75281 0.43428 0.91109 0.83401 0.86922 -0.02916 0.01953 -0.20567 1.17441 0.81370 0.73202 0.77501 0.89672 0.84701 0.82155 0.05388 0.18023 0.06644 1.17437 0.81404 0.75067 0.55017 0.89055 0.86263 0.86431 0.19452 0.10397 0.17857 1.17438 0.81403 0.75145 0.54887 0.88557 0.86222 0.86709 0.19288 0.10682 0.18431 1.17437 0.81378 0.73568 0.72849 0.88327 0.82654 0.88419 0.04876 0.19181 0.09990 1.17434 0.81402 0.73842 0.70855 0.91291 0.70619 0.99171 0.14066 0.03241 0.21913 1.17441 0.81415 0.75425 0.52820 0.87197 0.86813 0.86589 0.04249 0.15530 0.17234 1.17441 0.81415 0.75450 0.52766 0.88404 0.86967 0.85158 0.12578 0.16524 0.07794 1.17433 0.81395 0.74990 0.54803 0.89091 0.83393 0.90452 0.01027 0.20047 0.21972 1.17436 0.81407 0.75061 0.54216 0.89354 0.82767 0.89884 -0.00438 0.19324 0.18521 1.17452 0.81396 0.74537 0.67492 0.82918 0.81786 0.87819 0.01249 0.18406 0.10232 1.17439 0.81410 0.75484 0.53122 0.93559 0.81439 0.86308 0.14622 0.12531 0.04940 1.17446 0.81407 0.77751 0.29019 0.78888 0.93153 0.81313 -0.01611 -0.13793 0.19469 1.17432 0.81418 0.74826 0.52161 0.89800 0.93728 0.80259 -0.02997 0.17139 0.28201 1.17435 0.81412 0.75114 0.54739 0.93670 0.90530 0.78367 0.12172 0.08340 0.24285 1.17438 0.81407 0.75151 0.53829 0.93704 0.90671 0.77058 0.12915 -0.03872 0.22823 1.17439 0.81412 0.75515 0.51252 0.89789 0.94704 0.76837 -0.06567 0.15295 0.23208 1.17447 0.81403 0.74755 0.64570 0.77905 0.91358 0.84777 -0.04041 -0.01938 0.25322 0.51665 0.26479 0.51103 0.29141 0.50758 0.29148 0.51384 0.23453 0.51349 0.27627 0.51309 0.24478 0.51037 0.26155 0.51137 0.27254 0.51623 0.24916 0.51642 0.25059 0.50813 0.21532 0.50956 0.25788 0.51608 0.25495 0.51613 0.25550 0.51263 0.23378 0.51295 0.23471 0.51170 0.23378 0.51585 0.22128 0.51047 0.23049 0.51174 0.23549 0.51139 0.23222 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 Br Cl S 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 -0.000352 -0.067393 0.273291 -0.264411 -0.097431 -0.377169 -0.488635 -0.526829 -0.537846 0.277100 0.264054 0.467810 0.425782 -0.360952 -0.383812 -0.387618 -0.386791 -0.438348 -0.247142 -0.244963 -0.346030 -0.275309 -0.232873 -0.208550 0.369579 -0.319652 -0.360644 -0.211225 -0.188838 -0.115585 0.218560 0.197559 0.200945 0.251629 0.210236 0.242134 0.228074 0.216089 0.234607 0.232991 0.276555 0.232556 0.228968 0.228367 0.253586 0.252335 0.254519 0.262868 0.259046 0.252771 0.256389 0.00000 1.37625122e-01 9.46062105e-01 3.24723560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3498 2.4046 0.8254 2.5663 -217.0658 -205.1199 -190.6706 -19.7695 -10.3830 1.5156 -12.7803 -0.8345 13.6148 -19.7695 -10.3830 1.5156 -73.6164 173.2365 59.4616 1.9079 139.1930 -12.7539 -2.2919 67.7981 -10.3710 13.6344 -16530.7619 -11221.7378 -1767.2402 -2851.4676 -148.6236 -2438.9129 -971.2041 157.9794 -816.1836 -4972.0347 -2803.9296 -2243.5714 -172.8589 65.7591 -761.7444 0 -1965.0821511 3.622E-9 9.725E-6 -9.5018665,-0.6204338,10.1223003,-14.6981212,-7.7194794,1.1268282 C01 [X(C25H21Br1Cl1N1O1S1)] 0.1376251 0.9460621 0.3247236 @ -0.000000108 -0.000003573 -0.000000301 -0.000004811 0.000003631 -0.000002178 -0.000009154 -0.000009947 -0.000002447 -0.000002248 -0.000043493 -0.000005572 -0.000015243 -0.000024148 0.000001301 0.000000861 0.000007860 0.000022363 -0.000000425 0.000023219 -0.000000223 0.000009250 0.000001924 0.000008996 0.000001076 0.000004467 -0.000001724 0.000006117 0.000000739 -0.000003757 0.000006213 0.000001837 0.000002943 -0.000022469 -0.000001405 -0.000020231 0.000003650 -0.000008571 -0.000013987 -0.000004708 -0.000010203 0.000027517 0.000002690 -0.000002653 -0.000000032 -0.000000066 -0.000002318 0.000006382 0.000008198 0.000022960 0.000009372 0.000007684 0.000050408 0.000028004 -0.000002102 0.000001910 0.000004591 0.000007563 0.000003567 -0.000002711 0.000007465 -0.000001635 0.000007363 -0.000004949 -0.000010693 -0.000006791 -0.000003421 -0.000007092 -0.000004946 0.000002187 0.000002950 0.000004828 -0.000012469 0.000014983 -0.000007693 0.000015777 -0.000004355 -0.000001352 0.000011198 0.000005290 -0.000003370 -0.000012842 0.000001550 0.000000692 -0.000019941 -0.000005725 -0.000002977 0.000012214 0.000002155 -0.000002473 0.000002751 -0.000004380 0.000001611 -0.000000073 -0.000005920 -0.000005740 -0.000000978 -0.000002669 -0.000000840 0.000003597 -0.000001108 -0.000001346 -0.000000247 -0.000002527 -0.000004454 0.000002347 -0.000004662 0.000004136 0.000000994 0.000000592 -0.000001339 0.000000582 -0.000000891 -0.000002810 -0.000000372 -0.000000375 0.000002145 0.000003593 0.000001958 -0.000000791 0.000010735 0.000003445 -0.000031685 -0.000008990 -0.000006136 -0.000005159 0.000002649 0.000000138 0.000001854 0.000004003 0.000001839 0.000001338 -0.000000944 -0.000002542 -0.000000379 -0.000002141 -0.000001313 0.000001678 -0.000000785 -0.000002892 0.000000142 0.000001180 0.000009099 0.000002559 -0.000006541 0.000001585 -0.000000999 0.000001948 0.000001811 -0.000000721 -0.000000495 0.000001313 -0.000000786 477.6955999999997 AuxInfo=1/0/N:20,19,16,15,24,28,29,26,27,22,9,6,21,7,8,18,11,10,23,30,25,13,12,17,14,1,2,5,4,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51BrClSONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;s3s12;s10;s11;s3s13;s4s14;s15;s16s19;s13;s17;s1s21;s22s23;s4;s25;s25;s26;s27;s2s28s29;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s18;s18;s19;s20;s21;s22;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000299947 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C25H21BrClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 477.6955999999997 0 1 AuxInfo=1/0/N:20,19,16,15,24,28,29,26,27,22,9,6,21,7,8,18,11,10,23,30,25,13,12,17,14,1,2,5,4,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51BrClSONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;s3s12;s10;s11;s3s13;s4s14;s15;s16s19;s13;s17;s1s21;s22s23;s4;s25;s25;s26;s27;s2s28s29;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s18;s18;s19;s20;s21;s22;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14237.inp" -scrdir="/scratch/" chk=000299947-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299947 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 79 35 32 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 78.9183361 34.9688527 31.9720718 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000050 0.071694 0.024126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.323913e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2889.3202282361 359 823 359 113 113 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 51 51 51 1.00e+00 60 F C25H21BrClNOS 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 0 477.6955999999997 AuxInfo=1/0/N:20,19,16,15,24,28,29,26,27,22,9,6,21,7,8,18,11,10,23,30,25,13,12,17,14,1,2,5,4,3/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51BrClSONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;s3s12;s10;s11;s3s13;s4s14;s15;s16s19;s13;s17;s1s21;s22s23;s4;s25;s25;s26;s27;s2s28s29;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s18;s18;s19;s20;s21;s22;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1261787 0.0535130 0.0403915 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= 26335 NPrTT= 131492 LenC2= 20931 LenP2D= 61995. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 359 RedAO= T EigKep= 5.24D-04 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 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= 330 330 332 332 332 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1964.64419508702 -1964.73604538197 -0.091850294950 -1965.01629797930 -0.280252597324 -1965.01281696721 0.003481012090 -1965.07955286133 -0.066735894125 -1965.08186918889 -0.002316327556 -1965.08204615869 -0.000176969801 -1965.08211382775 -0.000067669062 -1965.08212052907 -0.000006701315 -1965.08212081242 -0.000000283351 -1965.08212085299 -0.000000040575 -1965.08212085738 -0.000000004392 -1965.08212085783 -0.000000000445 -1965.08212085785 -0.000000000020 -1965.08212085776 0.000000000085 -1965.08212086 15 1.948233020910e+03 -1.038433155775e+04 3.581696187746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 410191 IEndB= 410191 NGot= 939524096 MDV= 939259786 LenX= 939259786 LenY= 939130464 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. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523223 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= 670000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 9.08D+02 1.16D+01. AX will form 156 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 2.40D+02 2.74D+00. 153 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 1.90D+00 1.99D-01. 153 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 2.66D-03 4.41D-03. 123 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 6.23D-07 9.50D-05. 14 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 5.31D-11 5.05D-07. 3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 1.01D-14 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 755 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.797 26.195 309.748 -6.547 -13.628 218.467 802.684 52.159 546.117 -5.277 -56.113 424.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11825.900S 2018-04-19T12:23:40.000+02:00 -100.69981 -88.12479 -18.80219 -14.01058 -9.97639 -9.97329 -9.97142 -9.96420 -9.95486 -9.95438 -9.94765 -9.94056 -9.93590 -9.93471 -9.93402 -9.93377 -9.93201 -9.93124 -9.92560 -9.92451 -9.92216 -9.91827 -9.91800 -9.91796 -9.90950 -9.90795 -9.90767 -9.90725 -9.90662 -9.17883 -7.72619 -7.00459 -6.99079 -6.99060 -5.74832 -5.74376 -5.73705 -0.97770 -0.86538 -0.83390 -0.80880 -0.79319 -0.78261 -0.76136 -0.74873 -0.72950 -0.71475 -0.70744 -0.70126 -0.69468 -0.67844 -0.66330 -0.66034 -0.63846 -0.62674 -0.59122 -0.57705 -0.56755 -0.55834 -0.54785 -0.54616 -0.53765 -0.50523 -0.49911 -0.49400 -0.46576 -0.46216 -0.45515 -0.44860 -0.43777 -0.43580 -0.43235 -0.42952 -0.42086 -0.41669 -0.41006 -0.40281 -0.40101 -0.39504 -0.39298 -0.38678 -0.38033 -0.37584 -0.36771 -0.36463 -0.35863 -0.35549 -0.35243 -0.34728 -0.34311 -0.33955 -0.33588 -0.33280 -0.32121 -0.31908 -0.31594 -0.30910 -0.30901 -0.29657 -0.29411 -0.29122 -0.27405 -0.26660 -0.26437 -0.26006 -0.25996 -0.24245 -0.22566 -0.22035 -0.21779 -0.20903 -0.19956 -0.18544 -0.08128 -0.05547 -0.05355 -0.05282 -0.04246 -0.03790 -0.03677 -0.01905 -0.01709 -0.01254 0.03104 0.03454 0.04584 0.05207 0.05745 0.06595 0.08297 0.08446 0.08630 0.09015 0.09584 0.09885 0.09971 0.10319 0.10632 0.11323 0.11617 0.12569 0.12972 0.13305 0.13719 0.13917 0.14195 0.14437 0.14708 0.15022 0.15424 0.15824 0.16363 0.16593 0.17012 0.17301 0.18661 0.18813 0.19357 0.20058 0.20149 0.20293 0.20824 0.21119 0.21533 0.22023 0.22611 0.23545 0.24027 0.24504 0.25201 0.25329 0.26275 0.26549 0.27559 0.27897 0.28513 0.28662 0.29301 0.29668 0.29790 0.30971 0.31236 0.31515 0.31878 0.32305 0.32882 0.33150 0.33426 0.33759 0.34354 0.34440 0.34917 0.34977 0.35036 0.35486 0.35532 0.36005 0.36412 0.36850 0.37057 0.37435 0.37517 0.37994 0.38231 0.38610 0.38771 0.39153 0.39411 0.39719 0.40072 0.40621 0.40885 0.41246 0.41549 0.41667 0.42040 0.42153 0.42675 0.42928 0.43991 0.44363 0.44709 0.45045 0.45438 0.45993 0.46433 0.46856 0.47261 0.47277 0.48562 0.49823 0.50511 0.50843 0.51303 0.52089 0.52491 0.54043 0.55897 0.56487 0.57039 0.57417 0.58292 0.58938 0.60015 0.60106 0.60986 0.61611 0.61892 0.62500 0.62826 0.62892 0.64722 0.66414 0.67771 0.68783 0.69056 0.70733 0.71318 0.72931 0.73931 0.74930 0.75437 0.76619 0.78480 0.79706 0.80613 0.81534 0.83757 0.85138 0.86093 0.87183 0.87490 0.88237 0.89748 0.90574 0.91992 0.92435 0.93370 0.93674 0.94106 0.95230 0.96586 0.96750 0.97175 0.98441 0.98736 0.99630 1.01436 1.02576 1.02964 1.04039 1.04419 1.07176 1.09206 1.10056 1.11316 1.14100 1.14408 1.16067 1.16762 1.17153 1.17494 1.18792 1.19327 1.20323 1.21891 1.23672 1.24906 1.26283 1.29208 1.30310 1.31615 1.34881 1.40502 1.41352 1.45018 1.45947 1.46572 1.49994 1.60154 1.79694 5.09153 5.12475 5.26124 5.87790 5.90876 5.91266 7.53316 7.69593 8.80579 22.25514 22.30379 22.34452 22.47364 22.49844 22.52808 22.54288 22.55695 22.56376 22.56685 22.57805 22.60890 22.61227 22.62335 22.64395 22.65828 22.67197 22.67602 22.68919 22.70343 22.70596 22.75243 22.76084 22.78897 22.79536 31.53731 41.55589 191.82652 217.70698 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 Br Cl S 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 -0.000329 -0.067377 0.273402 -0.264437 -0.097406 -0.376972 -0.488722 -0.526688 -0.537987 0.277142 0.264138 0.467643 0.425897 -0.361068 -0.383960 -0.387520 -0.386864 -0.438456 -0.247134 -0.244978 -0.345912 -0.275233 -0.232994 -0.208545 0.369653 -0.319648 -0.360640 -0.211285 -0.188859 -0.115539 0.218513 0.197489 0.200937 0.251637 0.210256 0.242120 0.228102 0.216089 0.234654 0.232960 0.276583 0.232557 0.228963 0.228373 0.253514 0.252308 0.254517 0.262852 0.259072 0.252787 0.256393 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 30 Br Cl S 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 -0.000329 -0.067377 0.273402 -0.264437 -0.097406 0.039031 -0.036148 -0.074312 -0.093796 0.277142 0.264138 0.467643 0.425897 -0.361068 -0.149305 -0.154559 -0.386864 0.070684 -0.018171 -0.016605 -0.092399 -0.022926 -0.232994 0.045971 0.369653 -0.056795 -0.101568 0.041502 0.067534 -0.115539 0.00000 -5.66183911e-01 8.24525218e-01 -1.38691531e-01 4.68797159e+02 2.61947041e+01 3.09748462e+02 -6.54701358e+00 -1.36275600e+01 2.18466687e+02 -6.0633 -3.9512 -0.0024 0.0003 0.0011 3.4270 6.6008 10.9615 19.2496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.5531 10.0117 19.1526 21.3587 34.6933 35.8208 58.3063 76.1545 87.2079 109.5024 118.9681 130.9717 137.6661 148.9452 153.4006 197.2224 219.6040 237.1801 248.9883 257.5753 282.4813 283.6368 301.7971 316.2132 327.6897 335.5444 376.3613 386.9081 413.3541 416.0028 426.3295 429.4912 439.2883 455.0617 476.6286 499.1807 502.2954 515.6011 532.4030 551.8554 578.4200 594.1255 622.7726 628.0861 635.0265 662.8588 688.7044 696.4407 706.5196 712.4386 731.7166 738.1706 751.3620 793.0197 798.0052 802.0853 805.3462 824.2505 831.4485 863.5584 868.9412 883.0191 924.2920 926.9272 940.4889 945.9403 949.7322 951.4251 954.4705 983.1916 986.5889 990.4327 990.9228 1022.4087 1037.3863 1039.8308 1055.3453 1060.5335 1062.4711 1071.4893 1090.8443 1109.6229 1129.2884 1138.7355 1149.4293 1172.7223 1174.4449 1183.1957 1192.0289 1200.8089 1209.4759 1214.0064 1217.4451 1234.3091 1242.5637 1255.8681 1266.3500 1288.8330 1291.7589 1314.0684 1328.8576 1342.5669 1346.4804 1357.6745 1372.5010 1382.6125 1386.5948 1392.8286 1404.6357 1413.4951 1442.3794 1444.0096 1447.7130 1459.6115 1464.3736 1471.0293 1476.9133 1484.9986 1492.7516 1543.7251 1580.1790 1584.0413 1593.8426 1596.3512 1603.7782 1617.4438 2811.0070 2859.2627 2874.4157 2957.0042 2976.4534 3002.6886 3023.9365 3030.9395 3035.1319 3039.9892 3112.0562 3116.0626 3137.9200 3152.5582 3154.7454 3159.2643 3160.2442 3161.6520 3174.1511 3178.3582 3179.5154 6.0994 7.8941 6.6087 8.4032 5.0244 4.7596 6.4863 5.5232 6.2226 4.4174 8.0134 6.9082 8.4635 4.6337 3.5552 3.1900 4.5268 7.5516 5.0125 2.7252 3.3739 6.9386 3.9835 6.7261 3.9672 2.9037 7.7041 3.2035 4.6283 3.4150 3.1326 2.6523 4.5584 4.8733 4.3345 2.7317 3.6573 5.3383 8.7393 6.3067 4.3753 4.9408 7.0753 4.3529 5.7924 4.8976 5.3846 3.5803 5.6808 3.5454 3.8629 3.6785 1.3769 5.5246 2.4307 1.3570 1.3463 1.5344 4.1113 2.9559 1.4391 1.7386 2.3680 1.3774 1.3998 6.6560 1.4078 1.6753 1.4822 2.4682 1.4060 1.8157 3.9155 2.9943 2.5396 2.4709 2.8908 2.4627 1.8896 2.5694 2.8713 1.3080 1.8170 2.6844 1.4169 1.3208 1.0602 1.6533 1.2978 2.1259 1.3327 3.2052 1.5950 1.5396 1.4819 1.3099 1.5218 1.4545 1.2983 1.8535 1.6095 1.4511 1.4385 1.7471 5.2285 3.0515 4.3744 2.2173 3.7351 3.0581 2.7027 2.7916 1.1213 1.1109 1.2380 1.4527 1.3365 1.1204 2.4341 7.1380 7.7666 7.3930 8.1949 6.8101 6.7707 6.4882 1.0712 1.0708 1.0695 1.0620 1.0615 1.0877 1.0849 1.0898 1.0988 1.0989 1.0868 1.0895 1.0926 1.0894 1.0881 1.0884 1.1004 1.0917 1.0967 1.0966 1.0978 0.0001 0.0005 0.0014 0.0023 0.0036 0.0036 0.0130 0.0189 0.0279 0.0312 0.0668 0.0698 0.0945 0.0606 0.0493 0.0731 0.1286 0.2503 0.1831 0.1065 0.1586 0.3289 0.2138 0.3963 0.2510 0.1926 0.6430 0.2825 0.4659 0.3482 0.3355 0.2883 0.5183 0.5946 0.5802 0.4011 0.5437 0.8361 1.4595 1.1316 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2.0190 20.6469 0.5282 8.5742 5.3421 13.0630 3.9824 14.4904 1.8197 3.0771 15.7668 17.8851 22.3919 2.1238 9.7366 2.6681 11.2656 14.7029 54.8689 6.4541 5.6451 12.7632 39.7611 68.1986 3.3083 17.3622 4.5975 13.4616 27.2184 2.3494 0.3882 153.8075 6.1518 19.1081 3.6020 25.1010 2.1363 2.4634 36.7408 47.9257 5.4748 1.2085 16.9100 24.9417 5.6843 42.0182 48.3700 12.2515 13.6970 9.2861 6.8999 65.7474 0.8795 17.6351 12.8969 1.1704 52.1262 333.9589 30.5372 7.3251 10.1981 5.6520 2.0212 4.6863 0.9711 22.8337 2.7759 46.0901 3.4087 10.5104 34.3636 0.2521 1.1890 3.0488 0.2144 40.4770 4.6660 25.4743 11.2097 5.4570 91.5847 145.0163 57.2179 17.3746 18.8184 13.9038 24.0384 15.8471 25.2715 3.3849 28.4225 0.7349 56.3765 53.2270 137.7333 15.7541 25.6601 16.7497 21.3047 37.6483 42.3327 6.1285 14.4461 2.1417 25.4919 2.1333 12.7762 2.2409 33.5909 2.0386 6.3755 4.2254 1.0301 35 17 16 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 -0.04 0.01 0.08 0.00 0.05 0.12 0.03 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