Gaussian 09 GINC-KIMIK2019 CBGUSER 000286715 EM64L-G09RevD.01 16-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 435.03679999999974 0 1 AuxInfo=1/0/N:8,7,11,14,15,24,25,22,23,16,17,18,19,12,13,9,26,21,10,20,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,26.1/rA:49BrClClO1NNCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s8;s5;s5;s9;s9;s10s14;s10s15;s2s12;s3s13;s4s6s11;s6;s21;s21;s22;s23;s1s24s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1718.inp" -scrdir="/scratch/" chk=000286715.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 000286715 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 79 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 18 19 20 10 12 13 20 21 45 8 9 27 28 11 29 30 14 15 16 17 20 31 32 18 33 34 19 35 36 16 37 17 38 39 40 41 42 43 44 22 23 24 46 25 47 26 48 26 49 1.9089 1.7875 1.7921 1.2122 1.4282 1.4845 1.4903 1.4197 1.429 1.0219 1.535 1.5038 1.1089 1.1089 1.5344 1.1099 1.1098 1.4017 1.4031 1.4119 1.4139 1.5167 1.1097 1.1098 1.5327 1.1178 1.115 1.5324 1.1153 1.1134 1.394 1.0902 1.3923 1.0902 1.0881 1.0887 1.1078 1.1051 1.1067 1.1059 1.4129 1.4072 1.3944 1.0874 1.3945 1.097 1.3973 1.0916 1.3975 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 20 20 21 8 8 8 9 9 27 7 7 7 11 11 29 7 7 14 5 5 16 8 8 8 20 20 31 5 5 5 18 18 33 5 5 5 19 19 35 9 9 16 9 9 17 10 10 14 10 10 15 2 2 2 12 12 41 3 3 3 13 13 43 4 4 6 6 6 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 13 21 45 45 9 27 28 27 28 28 11 29 30 29 30 30 14 15 15 16 17 17 20 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 16 37 37 17 38 38 14 39 39 15 40 40 12 41 42 41 42 42 13 43 44 43 44 44 6 11 11 22 23 23 24 46 46 25 47 47 26 48 48 26 49 49 24 25 25 118.1211 118.3189 113.9396 126.133 118.5791 115.2878 110.5435 110.2266 110.2272 110.2521 110.2694 105.1992 111.4547 110.2713 110.2689 109.8939 109.8978 104.8531 120.606 120.5636 118.8285 120.9767 120.0586 118.7681 110.442 109.7988 109.8082 110.3148 110.246 106.1426 113.2226 108.5898 108.5964 110.1562 110.5086 105.4511 107.366 112.4075 111.2119 110.4677 109.8713 105.5389 120.9629 119.8526 119.1843 120.9196 119.8143 119.266 120.2407 120.9219 118.8373 120.2797 120.586 119.1274 108.0465 108.0445 107.9315 112.1079 112.5973 107.9425 107.9379 108.1862 108.179 112.3168 112.1088 107.9683 121.9969 124.9216 113.0814 117.2752 122.5715 120.1533 119.7791 120.8764 119.3445 119.7019 120.4469 119.8512 119.4636 119.8143 120.7221 119.6633 119.6106 120.7261 119.3112 119.45 121.2388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 21 21 45 45 20 20 45 45 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 7 7 7 29 29 29 30 30 30 7 7 15 15 7 7 14 14 5 5 17 17 5 5 16 16 8 8 31 31 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 9 9 37 37 9 9 38 38 6 6 23 23 6 6 22 22 21 21 46 46 21 21 47 47 22 22 48 48 23 23 49 49 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 16 17 16 17 18 33 34 18 33 34 19 35 36 19 35 36 4 11 4 11 22 23 22 23 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 20 31 32 20 31 32 20 31 32 16 37 16 37 17 38 17 38 14 39 14 39 15 40 15 40 4 6 4 6 4 6 2 41 42 2 41 42 2 41 42 3 43 44 3 43 44 3 43 44 10 39 10 39 10 40 10 40 24 46 24 46 25 47 25 47 26 48 26 48 26 49 26 49 1 25 1 25 1 24 1 24 160.2823 -24.8759 16.1258 -169.0323 -68.5644 54.1132 168.3012 77.1018 -160.2206 -46.0325 -96.6561 25.0288 143.1188 117.7502 -120.5649 -2.4749 -0.0103 -179.9813 179.9892 0.0183 179.9652 -0.0363 -0.0344 179.9641 -179.9754 57.6872 -57.6346 57.8818 -64.4556 -179.7774 -57.8103 179.8523 64.5305 -89.459 90.0317 32.6689 -147.8404 148.4006 -32.1087 -179.7552 58.3764 -57.9667 -57.2007 -179.0692 64.5877 57.6907 -64.1778 179.4791 179.5964 -0.2177 0.0969 -179.7171 -179.5799 0.2877 -0.0802 179.7873 174.6487 -5.2429 -0.2584 179.85 -174.6802 4.3567 0.2749 179.3118 0.3954 -179.6346 121.9591 -58.071 -121.1342 58.8357 179.8248 60.8786 -61.0748 58.0204 -60.9258 177.1209 -58.1027 -177.0489 60.9977 178.9007 59.7249 -62.0567 56.0104 -63.1655 175.0529 -60.0264 -179.2022 59.0162 0.0741 179.968 179.8894 -0.2168 -0.1073 -179.1582 -179.9756 0.9736 179.9996 -0.0005 0.001 -179.999 -179.9991 -0.0006 -0.0006 179.9979 0.0 179.9999 -180.0 0.0 -0.0009 179.9979 -179.9993 -0.0005 179.9988 -0.0014 -0.0011 179.9986 -179.9984 0.0019 0.0028 -179.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 294 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 49 49 49 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= 21945 NPrTT= 108014 LenC2= 15375 LenP2D= 46046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 5.79D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00285 0.00313 0.00319 0.00336 0.00394 0.00590 0.00801 0.00823 0.01267 0.01361 0.01463 0.01536 0.01783 0.01919 0.01956 0.01979 0.02021 0.02042 0.02071 0.02086 0.02096 0.02114 0.02121 0.02124 0.02129 0.02134 0.02143 0.02148 0.02483 0.02713 0.03445 0.03537 0.04115 0.04348 0.04528 0.04612 0.04771 0.04945 0.05375 0.05410 0.05440 0.05451 0.05562 0.05716 0.05775 0.08234 0.08991 0.09183 0.09351 0.09474 0.12235 0.12711 0.12831 0.12949 0.13146 0.15679 0.15923 0.15987 0.15996 0.16000 0.16001 0.16004 0.16010 0.16015 0.16055 0.16134 0.16199 0.17278 0.18100 0.19523 0.21522 0.21693 0.21955 0.21970 0.22005 0.22043 0.22225 0.22558 0.22993 0.23021 0.23184 0.23482 0.24160 0.24534 0.24807 0.24991 0.25002 0.25026 0.26318 0.26509 0.26917 0.27799 0.28961 0.29207 0.29368 0.29869 0.31328 0.31978 0.32175 0.32268 0.32512 0.32600 0.32615 0.32635 0.32645 0.32700 0.32725 0.32901 0.33007 0.33097 0.33139 0.33218 0.33407 0.33872 0.34251 0.34558 0.34697 0.34800 0.34860 0.35027 0.35120 0.36037 0.36447 0.40857 0.41129 0.41228 0.41852 0.41978 0.43247 0.44053 0.44367 0.44491 0.44925 0.45613 0.46029 0.46526 0.46618 0.50268 0.66135 1.13409 RFO step: Lambda=-1.19736814D-06. 1 2 3 0.00210936 0.00000276 0.00000000 0.00000209 0.00000154 0.00000154 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 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 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 3.71388 3.57554 3.57514 2.39059 2.67844 2.78083 2.78045 2.64619 2.68821 1.93385 2.93472 2.87441 2.09573 2.09517 2.91030 2.08866 2.08847 2.67735 2.67657 2.69869 2.69807 2.90614 2.09846 2.09849 2.91241 2.08702 2.08735 2.91240 2.08727 2.08735 2.66162 2.07405 2.66270 2.07399 2.06741 2.06764 2.07716 2.07908 2.07728 2.07913 2.68600 2.68566 2.66271 2.07393 2.66756 2.06187 2.66477 2.06628 2.66230 2.06689 2.11784 2.11736 2.04787 2.24913 2.02098 2.01307 1.96392 1.89939 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1.90207 1.90293 1.85537 1.93469 1.93665 1.90814 1.91935 1.90336 1.85988 1.93532 1.93760 1.90815 1.91950 1.90177 1.85964 2.12914 2.08360 2.07041 2.12941 2.08322 2.07054 2.10998 2.10801 2.06516 2.10957 2.10864 2.06498 1.91002 1.84958 1.84626 1.96288 1.95935 1.92864 1.90960 1.84879 1.84716 1.96378 1.95884 1.92854 2.15312 2.15134 1.97872 2.05137 2.14806 2.08375 2.10901 2.09708 2.07710 2.09026 2.08548 2.10745 2.07687 2.09889 2.10743 2.09414 2.08711 2.10193 2.08299 2.08786 2.11234 -3.09107 0.04671 0.06677 -3.07863 -1.47321 0.66479 2.71120 1.65276 -2.49242 -0.44602 -1.48720 0.65209 2.69877 1.67001 -2.47388 -0.42720 0.00215 -3.14009 3.14154 -0.00071 3.13855 -0.00284 -0.00084 3.14095 3.12778 0.99984 -1.02518 0.99891 -1.12903 3.12913 -1.02442 3.13083 1.10580 -1.50597 1.59712 0.61295 -2.56714 2.65551 -0.52458 -3.14122 1.01787 -1.01675 -1.01105 -3.13514 1.11342 1.00964 -1.11446 3.13410 3.10449 -0.04580 -0.00032 3.13257 -3.09790 0.03907 0.00682 -3.13939 -3.13780 0.01263 0.00745 -3.12530 -3.13902 0.00528 -0.00109 -3.13997 -0.01593 3.12632 2.11688 -1.02406 -2.14804 0.99420 3.12220 1.07151 -1.11656 0.97418 -1.07652 3.01860 -1.05936 -3.11006 0.98506 3.12499 1.07500 -1.11324 0.97522 -1.07477 3.02018 -1.05719 -3.10718 0.98776 -0.00690 3.12607 -3.13985 -0.00688 -0.00618 3.13277 3.14000 -0.00424 -3.14110 0.00004 0.00030 3.14144 3.14084 -0.00012 -0.00055 -3.14151 0.00025 3.14151 -3.14090 0.00036 0.00026 -3.14123 3.14120 -0.00029 3.14021 -0.00056 -0.00104 3.14137 -3.14046 0.00031 0.00103 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000047 0.008917 0.002110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.747474e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 18 19 20 10 12 13 20 21 45 8 9 27 28 11 29 30 14 15 16 17 20 31 32 18 33 34 19 35 36 16 37 17 38 39 40 41 42 43 44 22 23 24 46 25 47 26 48 26 49 1.9653 1.8921 1.8919 1.265 1.4174 1.4716 1.4714 1.4003 1.4225 1.0234 1.553 1.5211 1.109 1.1087 1.5401 1.1053 1.1052 1.4168 1.4164 1.4281 1.4278 1.5379 1.1105 1.1105 1.5412 1.1044 1.1046 1.5412 1.1045 1.1046 1.4085 1.0975 1.409 1.0975 1.094 1.0941 1.0992 1.1002 1.0992 1.1002 1.4214 1.4212 1.409 1.0975 1.4116 1.0911 1.4101 1.0934 1.4088 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 12 20 20 21 8 8 8 9 9 27 7 7 7 11 11 29 7 7 14 5 5 16 8 8 8 20 20 31 5 5 5 18 18 33 5 5 5 19 19 35 9 9 16 9 9 17 10 10 14 10 10 15 2 2 2 12 12 41 3 3 3 13 13 43 4 4 6 6 6 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 13 21 45 45 9 27 28 27 28 28 11 29 30 29 30 30 14 15 15 16 17 17 20 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 16 37 37 17 38 38 14 39 39 15 40 40 12 41 42 41 42 42 13 43 44 43 44 44 6 11 11 22 23 23 24 46 46 25 47 47 26 48 48 26 49 49 24 25 25 121.3431 121.3157 117.3344 128.8657 115.7938 115.3403 112.5244 108.8268 108.9359 109.8246 109.8808 106.6689 111.9847 109.7764 109.8328 109.5479 109.631 105.8843 121.3769 121.632 116.9555 121.3146 121.4047 117.2804 112.6597 109.8787 109.7984 108.9824 109.0024 106.3138 110.8383 110.9569 109.3253 109.975 109.0584 106.5749 110.8827 111.0082 109.3215 110.0048 108.944 106.5616 121.995 119.3751 118.628 122.0062 119.3616 118.6317 120.8901 120.7813 118.3266 120.8705 120.811 118.3183 109.4607 105.9822 105.7906 112.4508 112.248 110.4938 109.4384 105.937 105.848 112.5146 112.2026 110.4848 123.3676 123.2719 113.3605 117.541 123.0757 119.3833 120.8452 120.1504 119.0044 119.7643 119.4954 120.7402 118.9919 120.2593 120.7489 119.9871 119.581 120.4319 119.3468 119.6249 121.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 21 21 45 45 20 20 45 45 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 7 7 7 29 29 29 30 30 30 7 7 15 15 7 7 14 14 5 5 17 17 5 5 16 16 8 8 31 31 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 9 9 37 37 9 9 38 38 6 6 23 23 6 6 22 22 21 21 46 46 21 21 47 47 22 22 48 48 23 23 49 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 16 17 16 17 18 33 34 18 33 34 19 35 36 19 35 36 4 11 4 11 22 23 22 23 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 20 31 32 20 31 32 20 31 32 16 37 16 37 17 38 17 38 14 39 14 39 15 40 15 40 4 6 4 6 4 6 2 41 42 2 41 42 2 41 42 3 43 44 3 43 44 3 43 44 10 39 10 39 10 40 10 40 24 46 24 46 25 47 25 47 26 48 26 48 26 49 26 49 1 25 1 25 1 24 1 -177.1139 2.6736 3.8636 -176.3489 -84.3922 38.1005 155.3606 94.6677 -142.8396 -25.5794 -85.3021 37.2955 154.5673 95.6377 -141.7648 -24.4929 0.14 -179.8562 179.9711 -0.025 179.7453 -0.2468 -0.0865 179.9214 179.1321 57.2207 -58.8112 57.1741 -64.7373 179.2308 -58.7618 179.3268 63.295 -86.4284 91.3341 34.9624 -147.2751 152.0016 -30.2359 -179.9433 58.3365 -58.2549 -57.9012 -179.6214 63.7873 57.8846 -63.8356 179.573 177.8364 -2.6688 -0.0264 179.4684 -177.4612 2.2842 0.3957 -179.8588 -179.7675 0.7549 0.4365 -179.041 -179.8709 0.2831 -0.0751 -179.9212 -0.7619 179.2343 121.4648 -58.539 -122.9005 57.0957 178.9121 61.3975 -63.9349 55.8502 -61.6644 173.0032 -60.6819 -178.1966 56.471 179.125 61.642 -63.6927 55.947 -61.536 173.1293 -60.5198 -178.0028 56.6625 -0.3943 179.0958 -179.8928 -0.4026 -0.3487 179.5011 179.904 -0.2461 -179.9756 -0.0015 0.0168 179.9909 179.9605 0.0031 -0.0315 -179.9889 0.0163 179.994 -179.9581 0.0196 0.0131 -179.9776 179.9699 -0.0207 179.9133 -0.0353 -0.0644 179.9871 -179.9276 0.0207 0.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 435.03679999999974 AuxInfo=1/0/N:8,7,11,14,15,24,25,22,23,16,17,18,19,12,13,9,26,21,10,20,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,26.1/rA:49BrClClO1NNCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s8;s5;s5;s9;s9;s10s14;s10s15;s2s12;s3s13;s4s6s11;s6;s21;s21;s22;s23;s1s24s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.161955 0.000000 17.866883 7.139144 0.000000 6.962750 9.805542 11.172505 0.000000 15.514952 4.065200 4.021995 8.599430 0.000000 6.120070 11.722923 12.728443 2.304102 10.222754 0.000000 10.959715 8.207761 8.419001 4.307082 5.754972 4.985005 0.000000 9.559206 8.437212 9.165938 2.782136 6.475662 3.786315 1.535010 0.000000 12.035820 6.899220 7.085918 5.143173 4.251411 6.255623 1.503815 2.497562 0.000000 14.260268 4.755434 4.861375 7.308808 1.428194 8.838546 4.330049 5.072051 2.826248 0.000000 8.492727 9.880561 10.560934 2.423768 7.979474 2.450353 2.536440 1.534376 3.863851 6.564167 0.000000 15.969526 2.691096 4.983447 9.154072 1.484537 10.870355 6.603811 7.207222 5.136757 2.498450 8.711015 0.000000 16.069086 4.762551 2.692869 9.236177 1.490338 10.932139 6.615260 7.254383 5.147402 2.506045 8.753190 2.494088 0.000000 12.626863 6.951923 5.926001 5.754157 3.742061 6.992016 2.524394 3.329414 1.401687 2.432908 4.686914 4.920624 4.278360 0.000000 12.636281 5.842110 7.197155 5.769656 3.734909 6.996225 2.525087 3.335114 1.403115 2.433675 4.690657 4.275750 4.937843 2.414566 0.000000 13.721820 6.005703 4.686583 6.813062 2.471615 8.253868 3.810331 4.550639 2.432774 1.411894 5.988917 3.783166 2.885401 1.393971 2.795635 0.000000 13.728999 4.666694 6.227229 6.824692 2.462038 8.255784 3.809158 4.553171 2.432063 1.413872 5.990174 2.889305 3.802086 2.794618 1.392321 2.431856 0.000000 15.266394 1.787516 5.761633 8.662129 2.519429 10.576480 6.841557 7.121949 5.455310 3.146872 8.625807 1.532734 3.199775 5.308613 4.603987 4.292306 3.375897 0.000000 17.061552 5.976560 1.792079 10.193170 2.435741 11.698127 7.129547 7.993153 5.722507 3.322356 9.422512 3.511593 1.532443 4.755418 5.641907 3.448080 4.602504 4.559749 0.000000 7.086284 10.357522 11.417298 1.212203 8.851346 1.419727 3.874893 2.506021 5.003560 7.484392 1.516668 9.489542 9.554298 5.722752 5.731377 6.931018 6.936538 9.175317 10.372982 0.000000 4.692307 12.597692 13.828966 2.907384 11.355401 1.428966 6.341742 5.041144 7.537549 10.005692 3.829005 11.944517 12.018968 8.223933 8.230224 9.433762 9.437643 11.516573 12.863646 2.539708 0.000000 4.170382 13.933943 15.061142 4.301701 12.626421 2.426688 7.384587 6.211886 8.681035 11.252365 4.850291 13.239457 13.308110 9.392132 9.395063 10.653608 10.654541 12.863464 14.090627 3.776385 1.412930 0.000000 4.173444 12.305574 13.836472 2.791914 11.375330 2.487457 6.873502 5.422779 7.878049 10.098564 4.517370 11.881766 11.972594 8.484126 8.495427 9.574596 9.583121 11.284623 12.941831 3.023975 1.407247 2.444231 0.000000 2.864871 14.896247 16.191548 5.266748 13.782063 3.711019 8.696023 7.452010 9.942823 12.434233 6.160778 14.351606 14.429469 10.621821 10.626302 11.845902 11.848303 13.878171 15.270229 4.961464 2.428549 1.394426 2.812373 0.000000 2.867060 13.390872 15.063034 4.129894 12.649734 3.749314 8.267359 6.809817 9.252057 11.404145 5.902238 13.113942 13.212091 9.830547 9.842314 10.888881 10.898050 12.434058 14.220691 4.416605 2.422765 2.807975 1.394528 2.435332 0.000000 1.908850 14.635990 16.182138 5.185343 13.782036 4.211371 9.072063 7.696357 10.185059 12.492110 6.590704 14.283552 14.374901 10.806686 10.815154 11.941158 11.947292 13.671460 15.319652 5.205798 2.783457 2.411112 2.413888 1.397261 1.397538 0.000000 11.156091 9.049737 8.419182 4.754133 6.219980 5.129692 1.108946 2.182444 2.155398 4.829197 2.773191 7.236635 6.924518 2.681708 3.381763 4.049936 4.545744 7.589101 7.250287 4.177750 6.512833 7.451385 7.161731 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8.643908 9.315742 0.000000 11.293600 8.679926 9.281004 4.817786 6.307854 5.148858 1.108716 2.181404 2.165618 4.913681 2.789722 7.012301 7.335657 3.424135 2.709862 4.608665 4.102102 7.439981 7.745888 4.223511 6.539809 7.441334 7.262025 8.810767 8.658664 9.337686 1.778918 0.000000 9.747017 9.072789 8.875254 2.771818 6.380470 4.093535 2.189734 1.105269 2.787803 5.077610 2.175433 7.394658 7.019318 3.151628 3.818680 4.326815 4.836278 7.491971 7.741015 2.791007 5.253775 6.472333 5.537420 7.685191 6.914016 7.861052 2.544063 3.097116 0.000000 9.759074 8.381154 9.572906 2.763647 6.403237 4.102206 2.190388 1.105173 2.800954 5.098897 2.176431 7.112966 7.349398 3.781607 3.230605 4.816682 4.389919 7.051572 8.188299 2.792138 5.263433 6.486878 5.541931 7.699828 6.920367 7.872209 3.096776 2.536619 1.763994 0.000000 8.817423 10.555447 11.316853 3.178818 8.422220 2.714735 2.798330 2.183563 4.220085 7.025866 1.110459 9.161272 9.363732 5.265070 4.878136 6.567918 6.258246 9.313661 9.933142 2.170050 4.085077 4.908350 4.975518 6.273484 6.323513 6.865085 3.103704 2.564524 3.095687 2.540617 0.000000 8.806152 11.114270 10.726146 3.186461 8.402285 2.704433 2.796430 2.182539 4.209317 7.007906 1.110471 9.380820 9.102425 4.826912 5.286962 6.212504 6.579176 9.651417 9.562475 2.170317 4.075068 4.891926 4.972228 6.258108 6.318320 6.854459 2.546822 3.122979 2.537913 3.095638 1.777366 0.000000 16.644925 2.945773 5.736191 9.553204 2.132537 11.037489 6.472050 7.311802 5.052607 2.709984 8.751756 1.104401 3.373926 5.052254 3.992874 4.090895 2.658620 2.181247 3.961823 9.738349 12.244637 13.443741 12.423116 14.680802 13.752453 14.809756 7.106260 6.601269 7.439967 6.982766 8.855605 9.220734 0.000000 17.696374 2.976715 4.604344 10.577655 2.112197 12.215702 7.687543 8.453453 6.185004 3.387174 9.955017 1.104576 2.578927 5.813848 5.358885 4.561293 3.959250 2.169579 3.153715 10.870845 13.385626 14.635295 13.468798 15.843777 14.773283 15.894212 8.218557 7.993977 8.381597 8.184150 10.201100 10.358836 1.770815 0.000000 15.803124 5.721588 2.946509 8.826809 2.133103 10.540860 6.447758 6.953082 5.043522 2.706252 8.433870 3.369966 1.104538 3.985459 5.044710 2.654932 4.085686 3.942588 2.181725 9.199104 11.632629 12.902560 11.642953 14.055228 12.908416 14.044335 6.706365 7.205997 6.452157 6.986321 9.032983 8.620810 4.230289 3.599994 0.000000 17.183336 4.595617 2.972799 10.151965 2.111976 11.925049 7.673769 8.250951 6.179700 3.384586 9.773131 2.574534 1.104580 5.354171 5.809731 3.956549 4.558213 3.140340 2.168094 10.557155 13.023108 14.314281 13.002261 15.469180 14.263874 15.432297 8.050239 8.276583 7.879258 8.130022 10.260313 10.058655 3.598313 2.329472 1.770775 0.000000 12.572657 8.331403 6.266637 5.771732 4.639292 6.808989 2.768848 3.445155 2.176557 3.450608 4.609560 5.950824 4.951684 1.097538 3.415992 2.160940 3.903652 6.588244 5.226716 5.660302 8.053073 9.131855 8.449964 10.400296 9.806112 10.689596 2.536635 3.760459 3.010775 4.097244 5.267233 4.465961 6.078666 6.710408 4.440030 5.988613 0.000000 12.732958 6.260780 8.342716 5.892222 4.640541 6.928059 2.773353 3.523985 2.176018 3.450572 4.691182 4.954905 5.950442 3.415956 1.097508 3.903309 2.161468 5.222663 6.602424 5.773194 8.187235 9.267144 8.591984 10.545176 9.956369 10.841636 3.739334 2.507160 4.168896 3.134955 4.548428 5.317809 4.446192 5.993049 6.071658 6.706825 4.332878 0.000000 14.554209 6.802815 3.962443 7.572299 2.738106 8.990595 4.716719 5.399758 3.443581 2.198964 6.788936 4.203977 2.588255 2.154756 3.899252 1.094025 3.443960 4.992136 2.920068 7.722976 10.174404 11.354805 10.377583 12.576811 11.701714 12.721375 4.785426 5.539906 4.937970 5.683265 7.388722 6.825323 4.648593 4.729397 2.077841 3.631254 2.453441 4.996727 0.000000 14.681726 3.964682 6.809416 7.653203 2.740092 9.074404 4.719708 5.444722 3.443807 2.199081 6.840234 2.590723 4.205216 3.899756 2.155274 3.444361 1.094146 2.928256 5.001438 7.798153 10.272604 11.457108 10.482397 12.688935 11.816066 12.839127 5.527192 4.773823 5.717000 5.017941 6.886916 7.413384 2.074016 3.631772 4.646640 4.728787 4.997268 2.453973 4.373444 0.000000 15.227712 2.435882 6.643866 8.325204 2.785342 10.174175 6.417466 6.711662 5.103642 3.109947 8.186776 2.208469 3.871734 5.179494 4.077922 4.352268 2.935100 1.099188 5.166187 8.811981 11.194308 12.506138 11.101882 13.607562 12.329155 13.512997 7.256379 6.700973 6.695029 6.117155 8.422268 8.851680 2.564316 3.103568 4.238544 3.860893 6.180500 4.458660 4.946556 2.426845 0.000000 16.455112 2.433808 5.699215 9.567208 2.802515 11.520364 7.705779 8.014612 6.288411 3.765193 9.536093 2.206730 3.228496 5.987513 5.476910 4.854647 4.197804 1.100202 4.582298 10.129176 12.513335 13.858668 12.345220 14.936140 13.543563 14.777305 8.411024 8.134314 7.807580 7.534837 9.896130 10.104365 3.108815 2.515456 3.656221 2.727524 6.867282 6.052399 5.076647 3.878876 1.807055 0.000000 16.886970 6.659209 2.435082 9.860235 2.788887 11.147208 6.469633 7.463705 5.127005 3.125161 8.822318 3.886898 2.209298 4.093201 5.202687 2.944587 4.371500 5.171018 1.099249 9.914322 12.400787 13.527593 12.691287 14.799915 14.039736 15.023349 6.471665 7.054019 7.178212 7.719026 9.262026 8.810544 4.265164 3.877421 2.564989 3.103034 4.467297 6.203532 2.415587 4.961999 5.574007 5.298729 0.000000 18.217272 5.718602 2.434458 11.096941 2.800644 12.509586 7.750461 8.733344 6.304578 3.773078 10.160805 3.241177 2.206182 5.485544 6.003996 4.201007 4.867201 4.589237 1.100231 11.228675 13.754818 14.924824 13.982572 16.190374 15.326476 16.363644 7.916659 8.208422 8.524469 8.811678 10.518271 10.274544 3.678589 2.743628 3.108933 2.514176 6.056459 6.884316 3.868163 5.086210 5.301720 4.688394 1.807029 0.000000 6.674714 12.806488 13.119688 3.220362 10.564892 1.023352 4.973286 4.022999 6.403471 9.181372 2.503877 11.416143 11.349342 7.179056 7.238152 8.523944 8.572901 11.487178 11.931395 2.062811 2.077736 2.539991 3.380195 3.946501 4.528058 4.741696 4.944829 4.974093 4.441980 4.454367 2.504841 2.486345 11.213648 12.451649 10.854574 12.243071 6.893003 7.000958 9.182111 9.259185 10.569960 11.950535 11.229965 12.627844 0.000000 5.092278 14.981699 15.333702 4.903032 12.851216 2.648837 7.275728 6.302367 8.710699 11.475935 4.803267 13.693524 13.612089 9.454833 9.523800 10.798937 10.858440 13.701847 14.203426 4.046242 2.189003 1.097474 3.451511 2.165518 3.916827 3.420409 7.188836 7.223560 6.634003 6.651286 4.721504 4.700283 13.491536 14.737408 13.075022 14.492345 9.104172 9.230117 11.416116 11.512159 12.753332 14.141491 13.492627 14.919858 2.307495 0.000000 5.110904 12.479514 13.404301 2.192426 10.771585 2.745456 6.537075 5.015033 7.466167 9.597335 4.317750 11.554885 11.428773 8.019842 8.097968 9.060378 9.125928 11.173551 12.391993 2.787380 2.176510 3.441136 1.091092 3.932328 2.181206 3.435761 6.876229 6.881331 4.896370 4.894724 4.832780 4.835623 11.618335 12.602587 10.767055 12.093590 7.839649 7.977746 9.616505 9.716772 10.181937 11.377861 11.955787 13.193023 3.750238 4.351892 0.000000 3.032636 16.845528 17.381032 6.425446 14.912353 4.606702 9.561749 8.420061 10.927249 13.580124 7.014382 15.737743 15.631773 11.619423 11.699138 12.912173 12.982314 15.593957 16.328196 5.935582 3.451944 2.175717 3.934692 1.093431 3.445933 2.181908 9.533836 9.566052 8.619298 8.636248 7.019703 7.001581 15.600469 16.796314 15.023529 16.450700 11.252328 11.396730 13.487174 13.600925 14.604555 15.955896 15.673089 17.089881 4.633879 2.492225 5.025756 0.000000 3.032481 14.677521 15.718180 4.701652 13.175486 4.665124 9.023118 7.514852 9.975195 12.047298 6.699099 13.930016 13.785365 10.496809 10.582940 11.510060 11.584798 13.439434 14.792756 5.165839 3.440021 3.913131 2.171009 3.444284 1.093749 2.177627 9.310771 9.320864 7.375467 7.378806 7.102674 7.100622 14.025332 14.971670 13.076915 14.395283 10.267476 10.420092 12.014490 12.131641 12.434714 13.579459 14.384473 15.618625 5.499258 5.010570 2.509287 4.349444 0.000000 0.2756207 0.0247707 0.0239617 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= 281 284 284 284 285 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21945 NPrTT= 108014 LenC2= 15074 LenP2D= 45193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 6.02D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 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= 279 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1892.26072705554 -1892.26975913134 -0.009032075804 -1892.55242109309 -0.282661961744 -1892.45617858063 0.096242512458 -1892.68895505737 -0.232776476739 -1892.69733959603 -0.008384538664 -1892.69863787922 -0.001298283189 -1892.69883774844 -0.000199869222 -1892.69885067157 -0.000012923122 -1892.69885292677 -0.000002255200 -1892.69885307420 -0.000000147428 -1892.69885310204 -0.000000027844 -1892.69885310536 -0.000000003316 -1892.69885310569 -0.000000000338 -1892.69885310577 -0.000000000075 -1892.69885311 15 1.877266418163e+03 -8.940945832111e+03 2.922073352105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 335511 IEndB= 335511 NGot= 939524096 MDV= 939309878 LenX= 939309878 LenY= 939205108 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. 1.87401957e-01 1.00322909e+00 -1.61141885e+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 35 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018345433 -0.006074967 0.008709617 0.012224081 -0.036003277 -0.003502576 0.016137937 0.022223430 0.027349112 0.021424049 -0.040028270 0.057488932 -0.002368671 -0.010846378 0.018710348 0.000332096 -0.004354016 0.006243147 -0.000933324 0.003409409 -0.004679391 -0.002910733 -0.001531834 0.002313261 -0.006763502 0.005796257 -0.008143521 0.016951821 -0.000909047 -0.000893716 0.006554944 0.001742011 -0.002478047 0.005796231 0.009272576 -0.015299487 -0.003364640 -0.001936146 -0.006779778 -0.002259312 0.002510761 0.002346694 -0.002332303 -0.002704086 -0.001850054 0.003666189 0.002992330 0.005198123 0.003454152 -0.005504163 -0.000916457 -0.016895402 0.025642172 0.008050743 -0.008325146 -0.010510112 -0.023195621 -0.034032169 0.040121357 -0.057611541 0.012953041 0.008068157 -0.011616123 0.003856932 -0.000195450 0.000288685 0.013083269 -0.005507369 0.007930871 -0.009437636 0.003991607 -0.005769719 -0.002576069 -0.004781432 0.006843746 0.002616973 -0.000065327 0.000136355 -0.000979503 0.000046260 0.002235024 -0.000977740 -0.002154373 0.000615003 -0.000269584 0.000487120 -0.002888003 -0.000238824 0.002475391 -0.001402653 -0.000954373 -0.000465836 0.000504874 -0.000888489 -0.000342943 0.000625972 0.002604232 -0.000162836 0.009067535 -0.006598283 -0.000430500 0.001124689 0.003721439 -0.001495404 -0.003957644 -0.001767862 0.002257731 -0.005822757 -0.002191980 0.003893112 0.000762584 -0.002243132 -0.002040848 -0.003414550 0.001750927 0.002866515 0.001394135 0.000417293 -0.002366006 -0.001378000 0.004618552 0.001187330 -0.001121814 0.001406713 0.000763910 -0.002523748 0.000231207 -0.003628473 0.002802151 -0.003101652 -0.001440823 0.002702653 0.003094863 0.000358841 -0.000519455 0.000624563 0.003594118 -0.005117343 -0.004491296 0.002233801 -0.003211774 -0.001735383 0.000087116 -0.000129499 -0.000539061 -0.000541397 0.000779016 0.057611541 0.011526321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1892.70543964335 -1892.72023305764 -0.014793414295 -1892.71998077237 0.000252285276 -1892.72033607891 -0.000355306545 -1892.72034219257 -0.000006113656 -1892.72034693183 -0.000004739262 -1892.72034735158 -0.000000419752 -1892.72034739005 -0.000000038466 -1892.72034739325 -0.000000003200 -1892.72034739386 -0.000000000609 -1892.72034739384 0.000000000017 -1892.72034739 11 1.876302577362e+03 -8.857510857441e+03 2.880836038157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 335511 IEndB= 335511 NGot= 939524096 MDV= 939309878 LenX= 939309878 LenY= 939205108 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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-9.958546 -9.958497 -9.957355 -9.929364 -9.928920 -9.924761 -9.923016 -9.916026 -9.909256 -9.908000 -9.907925 -9.907569 -9.907552 -9.905207 -9.901453 -9.172628 -9.172130 -6.998287 -6.997788 -6.984862 -6.984607 -6.984365 -6.984110 -0.964474 -0.887780 -0.877353 -0.800957 -0.783113 -0.781531 -0.769771 -0.751569 -0.734830 -0.703943 -0.701780 -0.697226 -0.680452 -0.676392 -0.654962 -0.624775 -0.592272 -0.589740 -0.580185 -0.566008 -0.553510 -0.541554 -0.527931 -0.518903 -0.501975 -0.494750 -0.464535 -0.452577 -0.439003 -0.437488 -0.436304 -0.433527 -0.423307 -0.416200 -0.415673 -0.406421 -0.405843 -0.393599 -0.391162 -0.383918 -0.381309 -0.376951 -0.368592 -0.363876 -0.361639 -0.359392 -0.353147 -0.346372 -0.340481 -0.335566 -0.333329 -0.331408 -0.326547 -0.317346 -0.305437 -0.303215 -0.297162 -0.291553 -0.268225 -0.262869 -0.259456 -0.258844 -0.255226 -0.255109 -0.252780 -0.244402 -0.229709 -0.216729 -0.203303 -0.177364 -0.064274 -0.055319 -0.047304 -0.045351 -0.038909 -0.035296 -0.017623 -0.017558 0.033008 0.044790 0.052500 0.058388 0.061180 0.061936 0.071873 0.082836 0.089338 0.089931 0.090541 0.095640 0.098292 0.101999 0.109194 0.112757 0.114865 0.120247 0.129728 0.132004 0.140296 0.147219 0.148638 0.153452 0.157591 0.159524 0.161772 0.163947 0.171853 0.173443 0.174305 0.178516 0.190838 0.191487 0.196343 0.197191 0.207783 0.210776 0.212322 0.220380 0.230942 0.239796 0.241314 0.248150 0.256502 0.257003 0.262698 0.264484 0.267227 0.281348 0.282477 0.290884 0.292088 0.293467 0.299145 0.300512 0.313055 0.313534 0.319675 0.323150 0.327046 0.330146 0.335265 0.339636 0.343491 0.347899 0.351689 0.358232 0.364070 0.368616 0.372923 0.374061 0.380144 0.387810 0.391818 0.398774 0.400876 0.402529 0.404938 0.408234 0.411518 0.419735 0.421583 0.422556 0.430742 0.435924 0.442438 0.443960 0.448990 0.455874 0.463642 0.466153 0.471050 0.478128 0.480598 0.490998 0.502907 0.505952 0.526299 0.531527 0.548997 0.552951 0.572957 0.576130 0.590627 0.599255 0.600272 0.610297 0.620756 0.621111 0.641135 0.646564 0.657048 0.665376 0.678368 0.691783 0.701882 0.707693 0.708909 0.719380 0.724721 0.740006 0.756579 0.761883 0.770945 0.796831 0.816626 0.819701 0.827169 0.843436 0.864930 0.868266 0.887297 0.896469 0.901008 0.912187 0.914477 0.932604 0.941349 0.949712 0.952838 0.963850 0.969642 0.984250 0.990481 0.994869 1.013101 1.024293 1.025014 1.034739 1.038085 1.051368 1.073696 1.091512 1.096991 1.098657 1.102351 1.110914 1.122858 1.159636 1.160982 1.172834 1.184270 1.198708 1.214425 1.246409 1.266726 1.299628 1.316974 1.369659 1.392299 1.395244 1.444745 1.449973 1.470512 1.505157 1.547186 1.697603 5.898152 5.899549 5.900672 5.903663 5.918059 5.919133 7.466371 8.652223 8.668405 22.271360 22.328010 22.440278 22.472433 22.483359 22.514433 22.544416 22.554772 22.571746 22.574708 22.582174 22.610102 22.610601 22.635789 22.667664 22.676201 22.684610 22.732269 22.757035 22.792633 31.489378 31.541524 41.541421 217.525659 217.543986 137.017153 137.017153 29.117190 22.044553 22.047216 15.957853 15.957124 15.957651 15.957651 15.957406 15.958032 15.958204 15.957267 15.954952 15.954945 15.954818 15.955978 15.954429 15.955117 15.953574 15.955570 15.954254 15.954536 15.956966 15.957783 21.398410 21.398415 20.479956 20.479960 20.497411 20.497759 20.497414 20.497762 2.457042 1.784659 2.100644 1.397575 1.699887 2.230754 2.262821 1.028796 1.386802 1.612974 2.048040 1.610941 1.597506 1.691116 1.780301 1.839367 1.605828 1.655908 1.494289 1.592892 1.413727 1.451613 1.579183 1.345002 1.281204 1.115225 1.275911 1.388586 0.983885 1.137781 1.322255 1.119918 1.415703 1.322496 1.325353 1.304683 1.334520 1.233769 1.252386 1.264885 1.349853 1.196305 1.769450 1.955934 1.420108 1.471168 1.301142 1.336175 1.362472 1.302571 1.244616 1.223460 1.358006 1.330455 1.274657 1.488289 1.416234 1.194162 1.986973 2.338050 2.288670 2.291370 0.757124 1.159353 1.746080 1.141927 1.139795 2.378753 1.455180 1.612268 1.770704 1.389877 1.424942 1.800296 2.037261 2.032135 1.914470 2.096479 1.170196 0.369930 0.283578 0.351016 1.132695 1.136165 1.105443 1.351248 1.371400 1.244632 1.685550 1.216588 1.462530 1.292416 1.469902 1.453615 1.500968 1.318114 1.267754 1.209965 1.568430 1.304747 1.216240 1.367482 1.216954 1.249023 1.274631 1.414698 1.526445 1.284397 1.302981 1.302451 1.579190 1.358244 1.191686 1.371687 1.138539 1.507300 1.499092 1.275693 1.314459 1.323948 1.396376 1.441331 1.453957 1.323613 1.645141 1.613176 1.291992 1.375824 1.745604 1.508111 1.351899 1.237066 1.566551 1.590090 1.389244 1.697003 1.590710 1.611905 1.664004 1.591348 1.693562 1.361822 1.642544 1.328514 1.761326 1.539898 1.692966 2.131233 2.158072 2.192441 1.858907 1.676964 1.766071 2.147964 1.990683 1.567685 2.098240 2.193979 1.997465 2.442441 1.806625 1.897797 1.881426 2.192053 1.998606 2.320894 1.858970 1.754643 1.826455 1.726595 1.803291 1.874182 1.717384 1.686260 2.595304 2.911145 1.905125 2.131990 2.342421 2.174059 1.947235 2.309186 2.306147 2.992575 2.703406 2.530998 2.754774 3.113667 2.946318 1.952169 2.266166 2.221137 2.766349 1.837547 2.512107 3.198218 2.958763 3.108124 2.339653 2.192043 2.283824 2.841774 2.535479 2.597019 2.798847 2.670361 2.752484 2.433138 2.883448 2.914416 2.596661 2.956223 2.969715 2.865318 3.008455 3.013941 2.913952 2.970013 3.057579 2.874184 3.028984 3.230271 2.983081 2.951698 2.880328 2.923568 2.935151 2.867367 2.966393 2.746681 2.658010 2.932425 2.819204 2.632934 2.790769 2.799964 2.627014 2.691042 2.728063 2.625905 2.683767 2.753155 2.741486 2.686464 2.730509 2.782247 2.876026 2.912666 3.381535 2.797133 3.343607 2.861085 2.982855 2.985322 4.093928 5.034282 16.530938 16.521496 16.522049 16.527535 16.558256 16.564059 3.355577 34.760450 34.768629 57.404936 57.408780 57.406945 57.408831 57.407316 57.403420 57.414243 57.407691 57.379900 57.408264 57.404587 57.390612 57.385621 57.398272 57.376131 57.394829 57.388705 57.399536 57.381864 57.383601 80.072108 80.070083 105.845478 561.708387 561.728481 1.876302577362D+03 PT9356.500S 2018-04-16T07:06:49.000+02:00 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 Br Cl Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.013065 -0.007378 -0.019798 -0.207661 -0.171636 -0.483263 -0.568674 -0.370036 0.534061 0.449777 -0.581722 -0.418834 -0.379271 -0.453655 -0.454400 -0.377798 -0.376414 -0.619577 -0.629724 0.219991 0.487645 -0.450172 -0.324449 -0.147417 -0.173796 -0.256171 0.201886 0.201399 0.238768 0.238106 0.239210 0.239524 0.242176 0.250998 0.241982 0.249641 0.237111 0.237466 0.235126 0.229265 0.296290 0.271405 0.291153 0.273691 0.304882 0.233529 0.314648 0.248798 0.250254 0.00000 -10.01917 -9.97071 -9.96473 -9.96413 -9.96405 -9.95855 -9.95850 -9.95735 -9.92936 -9.92892 -9.92476 -9.92302 -9.91603 -9.90926 -9.90800 -9.90793 -9.90757 -9.90755 -9.90521 -9.90145 -9.17263 -9.17213 -6.99829 -6.99779 -6.98486 -6.98461 -6.98437 -6.98411 -0.96447 -0.88778 -0.87735 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0.23094 0.23980 0.24131 0.24815 0.25650 0.25700 0.26270 0.26448 0.26723 0.28135 0.28248 0.29088 0.29209 0.29347 0.29914 0.30051 0.31305 0.31353 0.31968 0.32315 0.32705 0.33015 0.33527 0.33964 0.34349 0.34790 0.35169 0.35823 0.36407 0.36862 0.37292 0.37406 0.38014 0.38781 0.39182 0.39877 0.40088 0.40253 0.40494 0.40823 0.41152 0.41973 0.42158 0.42256 0.43074 0.43592 0.44244 0.44396 0.44899 0.45587 0.46364 0.46615 0.47105 0.47813 0.48060 0.49100 0.50291 0.50595 0.52630 0.53153 0.54900 0.55295 0.57296 0.57613 0.59063 0.59926 0.60027 0.61030 0.62076 0.62111 0.64114 0.64656 0.65705 0.66538 0.67837 0.69178 0.70188 0.70769 0.70891 0.71938 0.72472 0.74001 0.75658 0.76188 0.77094 0.79683 0.81663 0.81970 0.82717 0.84344 0.86493 0.86827 0.88730 0.89647 0.90101 0.91219 0.91448 0.93260 0.94135 0.94971 0.95284 0.96385 0.96964 0.98425 0.99048 0.99487 1.01310 1.02429 1.02501 1.03474 1.03809 1.05137 1.07370 1.09151 1.09699 1.09866 1.10235 1.11091 1.12286 1.15964 1.16098 1.17283 1.18427 1.19871 1.21443 1.24641 1.26673 1.29963 1.31697 1.36966 1.39230 1.39524 1.44475 1.44997 1.47051 1.50516 1.54719 1.69760 5.89815 5.89955 5.90067 5.90366 5.91806 5.91913 7.46637 8.65222 8.66840 22.27136 22.32801 22.44028 22.47243 22.48336 22.51443 22.54442 22.55477 22.57175 22.57471 22.58217 22.61010 22.61060 22.63579 22.66766 22.67620 22.68461 22.73227 22.75703 22.79263 31.48938 31.54152 41.54142 217.52566 217.54399 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 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0.06113 0.45819 0.62946 0.08387 0.24848 0.03134 0.02182 -0.46442 -0.07824 0.15735 0.01917 3.10026 1.63800 -0.93238 -0.77882 1.48553 -0.03760 1.24181 -0.13085 -1.32986 0.19237 -0.00496 0.78905 -0.00047 0.00025 -0.00014 0.00003 0.00024 0.00002 -0.72857 -0.00078 -0.00013 -0.05181 -0.00036 0.01366 0.00219 0.00006 -0.11354 -0.01650 0.11411 0.00353 -0.00028 0.00413 -0.02343 -0.00012 -0.00154 -0.00576 0.00692 0.01241 0.00055 0.08047 -0.00316 -0.04813 0.00065 0.02347 -0.00035 -0.00004 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 Cl 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 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 Cl 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21392 0.78385 1.01318 1.34104 1.30538 0.24587 0.53762 0.49526 0.01190 0.02312 0.02435 0.74383 1.22404 0.97397 1.01235 1.08133 0.92873 1.79740 1.78969 1.80030 0.22818 0.22878 0.22798 0.85055 0.75216 0.88692 0.86928 0.73503 0.93138 0.74383 1.22404 0.97397 1.01235 1.08133 0.92873 1.79941 1.79613 1.79185 0.22806 0.22828 0.22859 0.87559 0.83406 0.78004 0.91513 0.85849 0.76153 1.13252 0.85919 0.97343 0.86450 1.31323 1.02487 1.04074 0.43851 0.33283 0.26349 1.15909 0.83120 0.80394 0.73221 0.98871 1.01055 1.09199 0.11388 0.20182 0.23872 1.15915 0.83110 0.82288 0.75544 0.97064 1.11416 1.03491 0.09892 0.40040 0.26878 1.17426 0.81416 0.71926 0.69921 0.86334 0.91578 0.89485 0.07769 0.21698 0.17936 1.17430 0.81422 0.72647 0.61337 0.82951 0.92524 0.90055 0.03221 0.20899 0.13752 1.17437 0.81399 0.75166 0.39648 0.88018 0.87478 0.83451 -0.09011 -0.15711 -0.00036 1.17441 0.81410 0.76426 0.32717 0.81640 0.90471 0.84706 -0.04887 -0.08473 0.04549 1.17425 0.81414 0.72159 0.67332 0.87546 0.91014 0.89460 0.11507 0.20739 0.18517 1.17432 0.81424 0.73458 0.63278 0.90671 0.79888 0.93360 0.17774 0.03497 0.18278 1.17432 0.81424 0.73450 0.63327 0.91843 0.86526 0.85585 0.16918 0.08495 0.13938 1.17439 0.81398 0.74968 0.57180 0.89298 0.89076 0.82647 0.13804 0.20256 0.17734 1.17439 0.81398 0.74983 0.57216 0.89252 0.88122 0.83587 0.14042 0.15033 0.23533 1.17430 0.81407 0.74446 0.54020 0.90249 0.87874 0.85669 0.09179 0.13420 0.23326 1.17430 0.81408 0.74453 0.53863 0.90036 0.89285 0.84462 0.11620 0.17597 0.16697 1.17450 0.81407 0.73717 0.77024 0.90330 0.74824 0.92467 0.22590 0.07754 0.20844 1.17450 0.81406 0.73729 0.76981 0.91422 0.84548 0.81612 0.23247 0.14544 0.13564 1.17457 0.81405 0.78832 0.27386 0.86269 0.76793 0.83485 0.07976 0.12758 0.07201 1.17439 0.81413 0.76605 0.30201 0.83637 0.84302 0.89214 -0.11421 0.08244 -0.08699 1.17434 0.81411 0.74810 0.54777 0.90572 0.83296 0.88836 0.07687 0.24143 0.21005 1.17436 0.81408 0.75377 0.54954 0.95433 0.80510 0.86377 0.11382 0.18918 0.11754 1.17439 0.81411 0.75639 0.51242 0.93802 0.80918 0.86709 0.07809 0.15493 0.04828 1.17440 0.81405 0.75576 0.53496 0.89957 0.81562 0.89697 -0.10988 0.20566 0.17800 1.17452 0.81403 0.74698 0.66511 0.78915 0.85439 0.88354 -0.00082 0.20560 0.10409 0.51328 0.28986 0.51359 0.28778 0.51193 0.25241 0.51173 0.25194 0.50842 0.25476 0.50854 0.25629 0.51261 0.23938 0.51376 0.23946 0.51242 0.23804 0.51376 0.23905 0.51658 0.25358 0.51661 0.25334 0.51829 0.25240 0.51818 0.25249 0.51096 0.19488 0.51080 0.22121 0.51113 0.19660 0.51082 0.22165 0.49787 0.19135 0.51469 0.25869 0.50383 0.18109 0.51243 0.23754 0.51192 0.23809 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 Br Cl Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.004510 -0.061895 -0.061411 -0.243310 -0.172100 -0.456374 -0.554877 -0.362368 0.521614 0.440014 -0.571143 -0.390595 -0.389382 -0.437991 -0.446053 -0.370219 -0.368511 -0.584064 -0.585035 0.204379 0.490634 -0.439715 -0.335475 -0.152915 -0.165120 -0.236595 0.196863 0.198633 0.235658 0.236331 0.236823 0.235177 0.248010 0.246783 0.249540 0.247190 0.229841 0.230056 0.229303 0.229330 0.294168 0.267986 0.292277 0.267533 0.310777 0.226618 0.315075 0.250033 0.249989 0.00000 1.08214755e-01 1.02239230e+00 -1.64364494e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2751 2.5987 -4.1777 4.9277 -211.3745 -190.9047 -174.0775 -11.6599 15.1061 -7.6164 -19.2556 1.2142 18.0414 -11.6599 15.1061 -7.6164 33.6665 94.2371 -91.8813 -136.7437 81.3737 -191.4577 -63.1492 0.3094 -41.6257 0.0005 -43952.8351 -3422.8217 -1561.8826 -801.8846 438.6263 97.9667 -75.3405 47.6303 -77.5991 -8193.7110 -6940.1601 -787.9987 -524.9266 -77.1670 -139.1811 0 -1892.7203474 8.093E-9 8.71E-5 -14.3160556,0.9027039,13.4133516,-8.6688419,11.23099,-5.662583 C01 [X(C20H23Br1Cl2N2O1)] 0.1082148 1.0223923 -1.6436449 @ 0.000014877 0.000007605 -0.000001779 0.000078765 -0.000078049 -0.000049233 0.000098390 0.000094069 0.000124276 -0.000076542 0.000210937 -0.000355519 0.000047544 0.000004041 0.000039433 0.000220484 0.000155959 -0.000146413 0.000047801 -0.000049803 0.000062097 0.000010775 0.000041845 -0.000043360 -0.000029477 0.000023670 -0.000039817 -0.000070411 0.000025373 0.000003811 -0.000204108 -0.000036728 0.000139377 -0.000017753 -0.000119772 0.000026945 0.000165330 0.000212748 0.000011388 -0.000065837 0.000034612 0.000029895 -0.000008112 -0.000039411 -0.000059767 -0.000012300 0.000011767 -0.000023787 0.000048132 -0.000039847 -0.000021003 -0.000080080 0.000211498 0.000028032 -0.000139080 -0.000223385 -0.000189032 0.000237687 -0.000275522 0.000357968 -0.000173795 -0.000143614 0.000124030 0.000047611 0.000068554 -0.000107676 0.000020296 -0.000005015 0.000072124 0.000042411 -0.000021352 0.000038553 0.000098948 -0.000008933 -0.000010475 -0.000175250 -0.000000868 -0.000000460 -0.000013590 0.000010536 -0.000044784 -0.000003434 -0.000002759 -0.000017172 0.000011209 -0.000001092 0.000047404 0.000005661 0.000000871 0.000020176 0.000030301 -0.000002964 -0.000038069 0.000003242 0.000000661 -0.000063724 0.000020595 -0.000019147 -0.000043579 -0.000013966 0.000029536 -0.000005849 -0.000011279 -0.000026304 -0.000000074 -0.000075131 -0.000018619 -0.000000410 0.000004196 -0.000004749 -0.000013813 0.000004846 -0.000014848 -0.000010217 0.000046225 0.000033804 0.000052469 0.000032164 -0.000013021 0.000026980 0.000013059 -0.000023411 0.000030145 -0.000019285 -0.000062148 0.000007097 -0.000036201 -0.000013379 0.000018067 0.000000088 0.000049127 0.000025180 -0.000069209 0.000015198 0.000027960 -0.000009735 -0.000000681 -0.000008500 -0.000014727 0.000003601 -0.000031307 -0.000022300 0.000006749 -0.000013810 -0.000009034 -0.000007341 0.000026222 435.03679999999974 AuxInfo=1/0/N:8,7,11,14,15,24,25,22,23,16,17,18,19,12,13,9,26,21,10,20,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,26.1/rA:49BrClClO1NNCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s8;s5;s5;s9;s9;s10s14;s10s15;s2s12;s3s13;s4s6s11;s6;s21;s21;s22;s23;s1s24s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000286715 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23BrCl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 435.03679999999974 0 1 AuxInfo=1/0/N:8,7,11,14,15,24,25,22,23,16,17,18,19,12,13,9,26,21,10,20,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,26.1/rA:49BrClClO1NNCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s8;s5;s5;s9;s9;s10s14;s10s15;s2s12;s3s13;s4s6s11;s6;s21;s21;s22;s23;s1s24s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2670.inp" -scrdir="/scratch/" chk=000286715-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 000286715 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 79 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000363 0.000088 0.075639 0.024668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.670797e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2207.6519178361 323 735 323 103 103 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.03679999999974 AuxInfo=1/0/N:8,7,11,14,15,24,25,22,23,16,17,18,19,12,13,9,26,21,10,20,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,26.1/rA:49BrClClO1NNCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s8;s5;s5;s9;s9;s10s14;s10s15;s2s12;s3s13;s4s6s11;s6;s21;s21;s22;s23;s1s24s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.460986 0.000000 18.339098 7.383318 0.000000 7.162868 10.663671 11.440072 0.000000 15.858197 4.152525 4.152286 8.711786 0.000000 6.207645 12.452115 12.932685 2.347297 10.323963 0.000000 11.137928 8.554191 8.579788 4.391707 5.830161 5.019848 0.000000 9.752563 9.000298 9.357186 2.848540 6.549741 3.813501 1.552989 0.000000 12.302553 7.219081 7.231008 5.273836 4.309796 6.333095 1.521070 2.556412 0.000000 14.644548 4.960613 4.967092 7.482492 1.417370 8.979214 4.412879 5.180952 2.892427 0.000000 8.613489 10.441232 10.745865 2.469812 8.063175 2.456345 2.564038 1.540066 3.922013 6.677898 0.000000 16.638972 2.810390 5.012179 9.528460 1.471554 11.167138 6.716083 7.427649 5.229172 2.518779 8.928124 0.000000 16.499675 5.007804 2.809821 9.424362 1.471351 11.084091 6.711583 7.375484 5.227264 2.518263 8.876767 2.513716 0.000000 12.894029 7.304782 6.051882 5.874118 3.767488 7.063658 2.562236 3.383512 1.416789 2.467489 4.745192 4.985878 4.333721 0.000000 12.983635 6.043763 7.315894 5.942903 3.768332 7.129479 2.565074 3.430101 1.416381 2.467456 4.790782 4.336412 4.985052 2.415100 0.000000 14.037953 6.331001 4.807498 6.948230 2.480402 8.346847 3.865972 4.622962 2.470968 1.428088 6.064355 3.832340 2.925763 1.408467 2.805927 0.000000 14.117296 4.802211 6.339332 7.003098 2.481209 8.400917 3.868317 4.655534 2.471243 1.427756 6.099035 2.927609 3.832016 2.806252 1.409038 2.438650 0.000000 16.244222 1.892096 6.000626 9.287144 2.480778 11.119812 7.132241 7.556273 5.723038 3.286437 9.059031 1.541181 3.369685 5.611956 4.744861 4.569878 3.433893 0.000000 17.397947 6.010614 1.891881 10.328457 2.481269 11.778714 7.165173 8.054947 5.736772 3.295038 9.483116 3.379770 1.541174 4.752948 5.625959 3.438346 4.581295 4.592030 0.000000 7.207109 11.119280 11.666012 1.265045 8.978345 1.400301 3.942136 2.561585 5.117737 7.656221 1.537862 9.822456 9.739402 5.831173 5.894410 7.059574 7.109692 9.749997 10.493998 0.000000 4.786608 13.477219 14.086472 2.989166 11.502231 1.422542 6.394465 5.098016 7.648775 10.194949 3.843603 12.329448 12.228254 8.330634 8.405044 9.569494 9.632150 12.170115 12.993588 2.546449 0.000000 4.244655 14.763330 15.271340 4.388347 12.747880 2.431820 7.400404 6.244759 8.753328 11.409111 4.845425 13.580738 13.484283 9.460827 9.535405 10.753193 10.817229 13.478803 14.176308 3.778582 1.421368 0.000000 4.255993 13.391344 14.215490 2.908546 11.615593 2.500014 7.006904 5.554540 8.084595 10.390015 4.587360 12.414044 12.292907 8.686956 8.766570 9.811504 9.878930 12.096528 13.188278 3.078483 1.421188 2.454041 0.000000 2.927001 15.863242 16.468160 5.390521 13.963152 3.735645 8.749766 7.527526 10.063847 12.651673 6.186355 14.784099 14.674374 10.740472 10.820644 12.001623 12.071437 14.599776 15.419146 4.996814 2.461586 1.409043 2.841261 0.000000 2.929937 14.595165 15.494311 4.268069 12.937626 3.774125 8.418267 6.963498 9.487078 11.740673 5.983465 13.720227 13.587760 10.064740 10.149016 11.165289 11.238007 13.334176 14.516151 4.486131 2.450362 2.819384 1.411610 2.453841 0.000000 1.965303 15.771994 16.558807 5.326613 14.036545 4.242520 9.185153 7.822603 10.377581 12.788848 6.652279 14.834846 14.708458 10.998064 11.082815 12.174780 12.248642 14.519670 15.563122 5.266583 2.821308 2.428983 2.442412 1.410134 1.408827 0.000000 11.270995 9.374509 8.573200 4.818348 6.305800 5.127520 1.109012 2.180201 2.165120 4.912134 2.775474 7.320882 7.023684 2.724998 3.410189 4.110031 4.598884 7.882687 7.287671 4.212718 6.518649 7.412378 7.249097 8.782544 8.643909 9.315742 0.000000 11.293599 8.679926 9.281005 4.817786 6.307855 5.148857 1.108717 2.181404 2.165618 4.913682 2.789722 7.012302 7.335658 3.424134 2.709863 4.608665 4.102103 7.439982 7.745888 4.223510 6.539809 7.441333 7.262025 8.810767 8.658665 9.337686 1.778918 0.000000 9.747018 9.072788 8.875254 2.771819 6.380469 4.093535 2.189733 1.105270 2.787803 5.077610 2.175434 7.394658 7.019318 3.151627 3.818680 4.326814 4.836278 7.491971 7.741014 2.791008 5.253776 6.472333 5.537421 7.685192 6.914017 7.861052 2.544063 3.097116 0.000000 9.759074 8.381153 9.572906 2.763647 6.403237 4.102206 2.190388 1.105173 2.800955 5.098898 2.176430 7.112967 7.349399 3.781607 3.230606 4.816682 4.389920 7.051572 8.188300 2.792138 5.263434 6.486879 5.541931 7.699828 6.920367 7.872208 3.096777 2.536619 1.763995 0.000000 8.817423 10.555446 11.316853 3.178818 8.422220 2.714735 2.798329 2.183563 4.220085 7.025866 1.110459 9.161271 9.363733 5.265069 4.878137 6.567918 6.258246 9.313660 9.933142 2.170050 4.085078 4.908350 4.975519 6.273484 6.323514 6.865085 3.103705 2.564523 3.095687 2.540616 0.000000 8.806152 11.114269 10.726146 3.186461 8.402285 2.704433 2.796430 2.182540 4.209317 7.007906 1.110471 9.380821 9.102426 4.826911 5.286963 6.212504 6.579177 9.651416 9.562475 2.170317 4.075068 4.891927 4.972228 6.258108 6.318320 6.854459 2.546823 3.122979 2.537913 3.095639 1.777367 0.000000 16.644925 2.945772 5.736191 9.553205 2.132538 11.037489 6.472050 7.311802 5.052608 2.709984 8.751756 1.104401 3.373926 5.052254 3.992874 4.090895 2.658620 2.181246 3.961823 9.738350 12.244638 13.443741 12.423116 14.680803 13.752454 14.809756 7.106260 6.601269 7.439967 6.982766 8.855605 9.220734 0.000000 17.696373 2.976715 4.604343 10.577655 2.112197 12.215702 7.687543 8.453453 6.185003 3.387173 9.955017 1.104576 2.578926 5.813847 5.358885 4.561293 3.959249 2.169579 3.153714 10.870845 13.385626 14.635295 13.468798 15.843777 14.773283 15.894211 8.218556 7.993977 8.381596 8.184150 10.201099 10.358836 1.770815 0.000000 15.803124 5.721587 2.946509 8.826809 2.133102 10.540860 6.447758 6.953082 5.043522 2.706252 8.433869 3.369967 1.104539 3.985460 5.044710 2.654932 4.085686 3.942588 2.181725 9.199105 11.632630 12.902560 11.642954 14.055228 12.908416 14.044335 6.706364 7.205997 6.452157 6.986321 9.032983 8.620810 4.230289 3.599993 0.000000 17.183335 4.595616 2.972799 10.151965 2.111976 11.925049 7.673769 8.250950 6.179699 3.384585 9.773130 2.574534 1.104580 5.354171 5.809730 3.956548 4.558212 3.140339 2.168093 10.557155 13.023108 14.314280 13.002261 15.469179 14.263874 15.432296 8.050238 8.276583 7.879257 8.130022 10.260312 10.058654 3.598313 2.329471 1.770774 0.000000 12.572657 8.331401 6.266637 5.771732 4.639291 6.808990 2.768848 3.445156 2.176557 3.450608 4.609560 5.950824 4.951684 1.097538 3.415992 2.160939 3.903652 6.588243 5.226716 5.660302 8.053073 9.131856 8.449964 10.400297 9.806113 10.689596 2.536636 3.760460 3.010774 4.097244 5.267234 4.465962 6.078665 6.710407 4.440030 5.988612 0.000000 12.732958 6.260779 8.342716 5.892222 4.640541 6.928059 2.773354 3.523984 2.176018 3.450572 4.691182 4.954905 5.950442 3.415956 1.097508 3.903309 2.161468 5.222663 6.602424 5.773194 8.187236 9.267144 8.591984 10.545176 9.956369 10.841636 3.739335 2.507161 4.168896 3.134955 4.548428 5.317809 4.446192 5.993048 6.071658 6.706824 4.332878 0.000000 14.554209 6.802814 3.962444 7.572299 2.738106 8.990596 4.716719 5.399758 3.443581 2.198964 6.788936 4.203977 2.588256 2.154756 3.899252 1.094025 3.443960 4.992136 2.920068 7.722976 10.174404 11.354806 10.377583 12.576811 11.701714 12.721375 4.785425 5.539906 4.937970 5.683265 7.388722 6.825323 4.648593 4.729397 2.077841 3.631254 2.453440 4.996727 0.000000 14.681726 3.964681 6.809415 7.653203 2.740091 9.074404 4.719708 5.444722 3.443807 2.199081 6.840234 2.590722 4.205216 3.899756 2.155274 3.444361 1.094145 2.928255 5.001438 7.798153 10.272605 11.457108 10.482397 12.688936 11.816067 12.839127 5.527192 4.773824 5.716999 5.017941 6.886916 7.413385 2.074015 3.631772 4.646639 4.728786 4.997268 2.453973 4.373444 0.000000 15.227712 2.435881 6.643866 8.325205 2.785343 10.174176 6.417467 6.711662 5.103643 3.109948 8.186776 2.208469 3.871735 5.179494 4.077923 4.352268 2.935100 1.099188 5.166187 8.811982 11.194309 12.506139 11.101883 13.607562 12.329156 13.512997 7.256380 6.700974 6.695030 6.117155 8.422269 8.851681 2.564316 3.103568 4.238545 3.860893 6.180500 4.458660 4.946556 2.426846 0.000000 16.455112 2.433807 5.699215 9.567208 2.802515 11.520364 7.705779 8.014612 6.288411 3.765193 9.536093 2.206730 3.228495 5.987513 5.476910 4.854646 4.197804 1.100203 4.582297 10.129176 12.513335 13.858668 12.345220 14.936140 13.543563 14.777305 8.411024 8.134314 7.807580 7.534838 9.896130 10.104365 3.108815 2.515455 3.656221 2.727524 6.867281 6.052398 5.076647 3.878876 1.807055 0.000000 16.886971 6.659208 2.435082 9.860235 2.788887 11.147208 6.469633 7.463705 5.127005 3.125160 8.822318 3.886898 2.209297 4.093202 5.202687 2.944587 4.371500 5.171018 1.099249 9.914323 12.400788 13.527593 12.691287 14.799915 14.039736 15.023348 6.471664 7.054019 7.178211 7.719027 9.262026 8.810544 4.265163 3.877420 2.564988 3.103034 4.467296 6.203532 2.415587 4.961998 5.574007 5.298728 0.000000 18.217272 5.718602 2.434457 11.096941 2.800644 12.509587 7.750461 8.733344 6.304578 3.773078 10.160805 3.241177 2.206182 5.485545 6.003996 4.201008 4.867201 4.589237 1.100231 11.228676 13.754819 14.924825 13.982572 16.190375 15.326476 16.363644 7.916659 8.208423 8.524469 8.811678 10.518272 10.274544 3.678589 2.743627 3.108933 2.514176 6.056459 6.884316 3.868163 5.086210 5.301720 4.688393 1.807029 0.000000 6.674714 12.806488 13.119688 3.220362 10.564892 1.023352 4.973286 4.023000 6.403472 9.181373 2.503877 11.416144 11.349343 7.179056 7.238153 8.523945 8.572902 11.487178 11.931396 2.062811 2.077737 2.539991 3.380195 3.946501 4.528059 4.741696 4.944830 4.974093 4.441981 4.454367 2.504842 2.486345 11.213649 12.451649 10.854574 12.243071 6.893004 7.000959 9.182112 9.259186 10.569961 11.950536 11.229965 12.627845 0.000000 5.092278 14.981698 15.333702 4.903032 12.851216 2.648837 7.275728 6.302367 8.710699 11.475935 4.803267 13.693525 13.612090 9.454833 9.523801 10.798938 10.858441 13.701847 14.203427 4.046241 2.189004 1.097474 3.451510 2.165518 3.916828 3.420409 7.188837 7.223560 6.634003 6.651286 4.721505 4.700283 13.491536 14.737408 13.075022 14.492345 9.104173 9.230118 11.416116 11.512159 12.753333 14.141492 13.492628 14.919859 2.307495 0.000000 5.110904 12.479513 13.404301 2.192426 10.771584 2.745456 6.537075 5.015032 7.466167 9.597336 4.317750 11.554885 11.428773 8.019841 8.097968 9.060378 9.125928 11.173551 12.391993 2.787380 2.176510 3.441136 1.091093 3.932328 2.181206 3.435760 6.876229 6.881331 4.896371 4.894724 4.832780 4.835623 11.618335 12.602587 10.767055 12.093590 7.839649 7.977746 9.616505 9.716773 10.181937 11.377861 11.955787 13.193023 3.750238 4.351892 0.000000 3.032636 16.845528 17.381032 6.425447 14.912353 4.606703 9.561749 8.420061 10.927250 13.580125 7.014383 15.737744 15.631774 11.619423 11.699139 12.912173 12.982314 15.593957 16.328196 5.935582 3.451944 2.175717 3.934692 1.093431 3.445933 2.181909 9.533837 9.566052 8.619299 8.636248 7.019704 7.001581 15.600470 16.796314 15.023530 16.450700 11.252329 11.396731 13.487174 13.600926 14.604556 15.955897 15.673089 17.089881 4.633879 2.492225 5.025756 0.000000 3.032481 14.677521 15.718181 4.701652 13.175486 4.665124 9.023117 7.514852 9.975195 12.047299 6.699099 13.930016 13.785366 10.496808 10.582940 11.510059 11.584798 13.439434 14.792756 5.165839 3.440020 3.913131 2.171009 3.444284 1.093748 2.177626 9.310771 9.320864 7.375467 7.378806 7.102675 7.100622 14.025332 14.971669 13.076915 14.395282 10.267476 10.420092 12.014490 12.131641 12.434714 13.579459 14.384473 15.618626 5.499258 5.010570 2.509287 4.349444 0.000000 C20H23BrCl2N2O 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 0 435.03679999999974 AuxInfo=1/0/N:8,7,11,14,15,24,25,22,23,16,17,18,19,12,13,9,26,21,10,20,1,2,3,6,5,4/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,26.1/rA:49BrClClO1NNCCC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5;s8;s5;s5;s9;s9;s10s14;s10s15;s2s12;s3s13;s4s6s11;s6;s21;s21;s22;s23;s1s24s25;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s6;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2756207 0.0247707 0.0239617 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= 21945 NPrTT= 108014 LenC2= 15074 LenP2D= 45193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 6.02D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 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= 279 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1892.28805138796 -1892.21332921106 0.074722176903 -1892.53633369644 -0.323004485383 -1892.48698103965 0.049352656786 -1892.69012357390 -0.203142534252 -1892.71769956588 -0.027575991973 -1892.71972688755 -0.002027321674 -1892.72029877548 -0.000571887927 -1892.72035230126 -0.000053525785 -1892.72035883304 -0.000006531773 -1892.72035936429 -0.000000531252 -1892.72035945791 -0.000000093622 -1892.72035946670 -0.000000008788 -1892.72035946774 -0.000000001045 -1892.72035946783 -0.000000000090 -1892.72035946790 -0.000000000071 -1892.72035947 16 1.876302655130e+03 -8.857511405101e+03 2.880836472668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 336043 IEndB= 336043 NGot= 939524096 MDV= 939309346 LenX= 939309346 LenY= 939204576 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523279 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= 570000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 7.02D+02 1.52D+01. AX will form 150 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.79D+02 2.49D+00. 147 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 7.35D-01 1.46D-01. 147 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 9.50D-04 4.00D-03. 100 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.28D-07 3.85D-05. 14 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.27D-11 3.14D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 3.34D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 708 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.168 7.618 223.172 -15.036 -5.161 211.842 631.712 32.269 397.358 -47.322 -10.145 407.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6236.300S 2018-04-16T07:33:03.000+02:00 -100.69401 -100.69352 -18.75109 -14.05637 -14.04051 -10.01917 -9.97071 -9.96473 -9.96413 -9.96405 -9.95854 -9.95850 -9.95736 -9.92936 -9.92892 -9.92476 -9.92301 -9.91603 -9.90925 -9.90800 -9.90793 -9.90757 -9.90755 -9.90521 -9.90145 -9.17262 -9.17212 -6.99828 -6.99778 -6.98486 -6.98460 -6.98436 -6.98410 -0.96447 -0.88777 -0.87735 -0.80095 -0.78312 -0.78153 -0.76977 -0.75157 -0.73483 -0.70394 -0.70178 -0.69723 -0.68045 -0.67639 -0.65496 -0.62477 -0.59227 -0.58974 -0.58018 -0.56601 -0.55351 -0.54155 -0.52793 -0.51890 -0.50197 -0.49475 -0.46453 -0.45258 -0.43900 -0.43749 -0.43630 -0.43352 -0.42331 -0.41620 -0.41567 -0.40642 -0.40584 -0.39360 -0.39116 -0.38392 -0.38131 -0.37695 -0.36859 -0.36387 -0.36164 -0.35939 -0.35314 -0.34637 -0.34048 -0.33556 -0.33333 -0.33140 -0.32655 -0.31734 -0.30544 -0.30321 -0.29716 -0.29155 -0.26822 -0.26287 -0.25945 -0.25884 -0.25522 -0.25511 -0.25278 -0.24440 -0.22971 -0.21672 -0.20330 -0.17736 -0.06427 -0.05532 -0.04730 -0.04535 -0.03890 -0.03529 -0.01762 -0.01756 0.03301 0.04480 0.05256 0.05841 0.06119 0.06194 0.07187 0.08283 0.08934 0.08995 0.09055 0.09565 0.09830 0.10200 0.10920 0.11276 0.11487 0.12025 0.12973 0.13201 0.14030 0.14722 0.14864 0.15346 0.15759 0.15952 0.16178 0.16395 0.17185 0.17345 0.17433 0.17853 0.19084 0.19149 0.19634 0.19719 0.20779 0.21078 0.21234 0.22039 0.23097 0.23980 0.24132 0.24816 0.25652 0.25701 0.26270 0.26450 0.26723 0.28135 0.28248 0.29088 0.29209 0.29347 0.29915 0.30052 0.31306 0.31354 0.31968 0.32314 0.32704 0.33016 0.33529 0.33965 0.34350 0.34791 0.35169 0.35823 0.36407 0.36863 0.37293 0.37406 0.38015 0.38781 0.39183 0.39878 0.40089 0.40253 0.40496 0.40824 0.41153 0.41974 0.42160 0.42256 0.43075 0.43592 0.44245 0.44396 0.44900 0.45588 0.46365 0.46616 0.47105 0.47813 0.48060 0.49100 0.50291 0.50596 0.52631 0.53153 0.54899 0.55296 0.57296 0.57613 0.59064 0.59926 0.60028 0.61029 0.62076 0.62112 0.64114 0.64652 0.65705 0.66537 0.67838 0.69177 0.70188 0.70770 0.70892 0.71940 0.72473 0.74002 0.75658 0.76191 0.77095 0.79686 0.81662 0.81970 0.82717 0.84344 0.86493 0.86827 0.88730 0.89647 0.90101 0.91220 0.91448 0.93260 0.94136 0.94971 0.95285 0.96387 0.96965 0.98425 0.99049 0.99488 1.01311 1.02429 1.02501 1.03474 1.03807 1.05139 1.07370 1.09150 1.09700 1.09867 1.10236 1.11093 1.12286 1.15964 1.16098 1.17283 1.18427 1.19871 1.21444 1.24640 1.26673 1.29965 1.31700 1.36967 1.39231 1.39524 1.44475 1.44999 1.47052 1.50517 1.54721 1.69761 5.89814 5.89953 5.90066 5.90366 5.91806 5.91915 7.46636 8.65224 8.66842 22.27136 22.32801 22.44028 22.47243 22.48336 22.51443 22.54442 22.55477 22.57175 22.57471 22.58217 22.61010 22.61060 22.63579 22.66766 22.67620 22.68461 22.73227 22.75704 22.79263 31.48938 31.54154 41.54142 217.52567 217.54399 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 Br Cl Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.004495 -0.061890 -0.061406 -0.243374 -0.172148 -0.456437 -0.554925 -0.362330 0.521708 0.440092 -0.571118 -0.390512 -0.389387 -0.437990 -0.446140 -0.370413 -0.368504 -0.584062 -0.585009 0.204520 0.490612 -0.439732 -0.335350 -0.152909 -0.165127 -0.236582 0.196880 0.198639 0.235645 0.236324 0.236810 0.235161 0.248004 0.246755 0.249554 0.247184 0.229850 0.230061 0.229357 0.229343 0.294165 0.267979 0.292280 0.267524 0.310783 0.226601 0.315026 0.250017 0.249978 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 Br Cl Cl O N N C C C C C C C C C C C C C C C C C C C C 0.004495 -0.061890 -0.061406 -0.243374 -0.172148 -0.145654 -0.159407 0.109639 0.521708 0.440092 -0.099146 0.104247 0.107351 -0.208140 -0.216079 -0.141056 -0.139161 -0.021918 -0.025205 0.204520 0.490612 -0.213132 -0.020324 0.097108 0.084851 -0.236582 0.00000 1.62240121e-01 -9.29779280e-01 1.69336687e+00 4.33168347e+02 7.61840068e+00 2.23171572e+02 -1.50356208e+01 -5.16149400e+00 2.11841648e+02 -18.8087 -3.9744 -2.0480 -0.0005 0.0008 0.0023 0.0951 4.7437 12.2576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.7996 2.6566 12.2363 25.1219 27.7456 39.1782 45.2018 55.5113 60.0735 67.4899 69.8593 84.3899 99.8850 123.5507 136.2798 142.3928 143.4976 205.7001 206.0677 215.5912 234.1192 244.7010 265.1098 270.9782 319.7189 327.8027 355.9905 365.1384 374.4974 387.0746 409.8088 414.2235 439.9601 504.6100 515.3947 531.0228 555.2926 564.7538 610.4141 626.0673 637.9582 638.2319 659.9861 692.1229 695.5361 707.4905 724.7372 738.1554 743.7630 781.1033 788.4854 809.1648 813.4465 815.4939 816.9380 834.6758 848.5589 850.9101 931.4967 936.8407 941.9304 951.4383 957.2905 987.4630 989.0011 996.1031 1000.1021 1027.7496 1033.3412 1034.1857 1040.6394 1041.2179 1061.1928 1072.6917 1115.1607 1116.6591 1120.3979 1147.5179 1158.3973 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