Gaussian 09 GINC-KIMIK2073 CBGUSER 000286047 EM64L-G09RevD.01 28-Mar-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 398.1701999999997 0 1 AuxInfo=1/0/N:14,10,11,18,19,25,26,23,24,16,17,6,7,8,9,12,13,21,20,27,22,15,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:55BrNN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s5;s6;s7;s2s8;s2s9;s10s11;s2;s15;s15;s16;s17;s18s19;s3s20;s4;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s21;s4;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4840.inp" -scrdir="/scratch/" chk=000286047.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286047 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 79 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 12 13 15 4 21 22 51 6 7 8 9 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 14 38 39 40 41 42 43 44 45 16 17 18 46 19 47 20 48 20 49 21 50 23 24 25 52 26 53 27 54 27 55 1.9097 1.492 1.4921 1.4056 1.3673 1.31 1.4166 1.0223 1.5482 1.5518 1.5519 1.5472 1.5339 1.1069 1.1055 1.5336 1.1055 1.1071 1.5349 1.1051 1.109 1.5348 1.1083 1.1064 1.534 1.1071 1.1063 1.5341 1.1065 1.1068 1.1158 1.1131 1.1135 1.1153 1.1069 1.1056 1.4201 1.4191 1.3881 1.0885 1.3884 1.0887 1.4079 1.0904 1.4078 1.0931 1.4682 1.1002 1.414 1.4129 1.3947 1.0864 1.3912 1.0913 1.3961 1.0916 1.3998 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 12 13 4 3 3 22 6 6 6 7 7 8 5 5 5 10 10 28 5 5 5 11 11 30 5 5 5 12 12 32 5 5 5 13 13 34 6 6 6 14 14 36 7 7 7 14 14 38 2 2 2 8 8 40 2 2 2 9 9 42 10 10 10 11 11 44 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 20 4 4 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 15 15 21 22 51 51 7 8 9 8 9 9 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 14 38 39 38 39 39 8 40 41 40 41 41 9 42 43 42 43 43 11 44 45 44 45 45 16 17 17 18 46 46 19 47 47 20 48 48 20 49 49 19 21 21 20 50 50 23 24 24 25 52 52 26 53 53 27 54 54 27 55 55 25 26 26 112.7476 119.7415 119.8208 118.7607 118.7912 122.2928 118.9115 109.2404 109.9749 111.703 108.0895 109.8584 107.8998 112.7206 109.1178 110.0408 109.2585 109.5852 105.8841 112.7534 110.0796 109.1231 109.6527 109.1427 105.8494 112.9185 110.475 109.0335 109.1969 108.9291 106.0452 112.9377 109.1351 109.9931 109.2178 109.1968 106.1302 111.4422 109.9142 109.6539 109.8086 109.9077 105.9671 111.4049 109.6146 110.0156 109.8953 109.8726 105.8891 110.1025 109.4124 110.6582 109.2042 110.5441 106.8487 110.1735 110.5947 109.4369 110.4062 109.2399 106.9209 110.9772 109.7862 110.0669 109.7842 110.0559 106.052 120.7443 120.8516 118.2454 120.5055 119.9875 119.5006 120.5816 120.0579 119.3545 121.0794 119.0887 119.8317 121.0165 119.5811 119.4022 118.5694 119.0731 122.3574 119.6286 125.2291 115.1423 117.2655 122.5034 120.231 119.5666 120.9383 119.4951 119.6333 119.8918 120.4749 119.6095 119.6821 120.7084 119.6486 119.8006 120.5508 119.3605 119.3286 121.3109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 21 21 4 4 3 3 51 51 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 2 2 17 17 2 2 16 16 15 15 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 19 19 4 4 24 24 4 4 23 23 22 22 52 52 22 22 53 53 23 23 54 54 24 24 55 55 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 4 4 21 21 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 8 40 41 8 40 41 9 42 43 9 42 43 16 17 16 17 22 51 20 50 23 24 23 24 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 14 38 39 14 38 39 14 38 39 2 40 41 2 40 41 2 40 41 2 42 43 2 42 43 2 42 43 11 44 45 11 44 45 11 44 45 10 44 45 10 44 45 10 44 45 18 46 18 46 19 47 19 47 20 48 20 48 20 49 20 49 19 21 19 21 18 21 18 21 3 50 3 50 25 52 25 52 26 53 26 53 27 54 27 54 27 55 27 55 1 26 1 26 1 25 1 25 -57.4202 -177.4444 65.0845 153.1961 33.1719 -84.2993 57.4416 -64.8943 177.5692 -153.2015 84.4626 -33.074 166.3134 -18.3444 19.0893 -165.5684 179.8106 0.5944 179.9776 0.0297 -179.5564 0.5682 -0.3133 179.8113 53.883 -67.6907 176.5379 172.3587 50.7849 -64.9865 -67.8633 170.5629 54.7916 -53.8463 -176.6399 67.6057 -173.4924 63.7141 -52.0403 69.0073 -53.7863 -169.5407 68.4781 -54.1332 -170.2952 -172.34 65.0487 -51.1132 -53.5866 -176.1979 67.6402 -67.4141 170.907 54.8563 171.1968 49.5179 -66.5328 53.5783 -68.1006 175.8488 -55.6798 66.293 -177.599 65.8143 -172.213 -56.105 -178.5894 -56.6167 59.4913 55.5106 177.3626 -66.5881 178.5425 -59.6055 56.4438 -65.9303 55.9216 171.9709 56.0496 176.1997 -66.5223 179.3718 -60.4781 56.7999 -65.2364 54.9137 172.1917 -56.1244 66.3225 -176.3708 65.5078 -172.0452 -54.7386 -178.8399 -56.393 60.9136 55.2111 -66.3347 177.2891 -66.8226 171.6316 55.2554 176.9835 55.4377 -60.9386 -55.1352 66.4117 -177.2196 -176.8244 -55.2775 61.0912 67.0461 -171.4069 -55.0382 175.0216 -4.0552 -0.4395 -179.5163 -175.0502 4.0497 0.4058 179.5058 0.4185 -179.7477 179.4998 -0.6664 -0.3501 179.7769 -179.4563 0.6707 -0.3451 179.7339 179.8224 -0.0987 0.3104 -179.7712 -179.8163 0.102 -176.6503 3.3027 3.4317 -176.6153 -179.8607 0.1379 0.0176 -179.9838 179.8624 -0.1276 -0.0093 -179.9994 -0.0122 179.995 179.9891 -0.0036 -0.0041 179.9978 179.9858 -0.0122 -179.9994 -0.0012 -0.0068 179.9914 -179.9922 0.0096 0.0058 -179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23653 NPrTT= 118491 LenC2= 16818 LenP2D= 51532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 327 RedAO= T EigKep= 4.96D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00372 0.00469 0.00478 0.00497 0.00570 0.00608 0.00646 0.00926 0.01339 0.01382 0.01524 0.01728 0.01753 0.01792 0.01822 0.01945 0.01969 0.01987 0.02008 0.02013 0.02023 0.02062 0.02091 0.02098 0.02112 0.02115 0.02135 0.02141 0.02149 0.02153 0.02160 0.02470 0.02659 0.03036 0.03629 0.03769 0.03786 0.03823 0.03958 0.04095 0.04424 0.04690 0.04740 0.04819 0.04837 0.04869 0.05344 0.05421 0.05489 0.05633 0.05769 0.06223 0.07119 0.07277 0.07918 0.08081 0.08102 0.08143 0.08321 0.08450 0.08476 0.08597 0.08723 0.09493 0.09531 0.10250 0.10782 0.11963 0.12144 0.12485 0.12941 0.14374 0.15436 0.15576 0.15781 0.15985 0.15991 0.16000 0.16001 0.16013 0.16081 0.16125 0.16234 0.16957 0.18043 0.19922 0.20124 0.20878 0.21966 0.21989 0.22020 0.22424 0.22981 0.23156 0.23190 0.24507 0.24671 0.24946 0.25013 0.26046 0.26394 0.26671 0.26783 0.27614 0.27687 0.28433 0.28650 0.28688 0.29201 0.29576 0.31172 0.31660 0.32212 0.32338 0.32496 0.32572 0.32745 0.32795 0.32866 0.32902 0.32921 0.32945 0.32947 0.32980 0.32996 0.33022 0.33073 0.33112 0.33180 0.33478 0.33561 0.34424 0.34466 0.34616 0.34672 0.34765 0.34818 0.35014 0.35225 0.35843 0.39252 0.40042 0.40498 0.41370 0.42493 0.43017 0.43445 0.43774 0.44336 0.44501 0.45046 0.45656 0.46204 0.47237 0.48221 0.51256 0.54655 0.64505 RFO step: Lambda=-1.74982446D-08. 1 2 0.00090967 0.00000046 0.00000092 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 3.72065 2.80418 2.80177 2.66366 2.60525 2.49935 2.65070 1.94661 2.94721 2.94350 2.93023 2.93431 2.92592 2.09939 2.09153 2.92413 2.09648 2.09989 2.91116 2.09455 2.09590 2.91233 2.09546 2.08972 2.92238 2.09597 2.09269 2.92298 2.09253 2.09515 2.08563 2.10507 2.10642 2.08677 2.09796 2.09228 2.70854 2.71593 2.65392 2.06401 2.64669 2.06471 2.68693 2.07506 2.69288 2.06937 2.75748 2.09886 2.68866 2.68799 2.66376 2.07335 2.66273 2.06387 2.66505 2.06703 2.66635 2.06754 2.05617 2.07065 2.06393 2.05072 2.11320 2.10046 2.06952 1.89703 1.93613 1.96722 1.89998 1.92774 1.83451 1.98025 1.88394 1.93357 1.89408 1.91284 1.85422 1.98242 1.90924 1.89156 1.92150 1.89496 1.85987 1.99139 1.92568 1.89052 1.88237 1.90127 1.86876 1.98899 1.88159 1.95000 1.90046 1.87492 1.86353 1.94437 1.91955 1.91050 1.90884 1.92290 1.85563 1.93996 1.91291 1.92002 1.92307 1.90923 1.85686 1.98247 1.89520 1.92204 1.87409 1.92185 1.86359 1.98906 1.92185 1.89217 1.92155 1.87139 1.86264 1.93824 1.90336 1.92622 1.90293 1.92664 1.86470 2.12506 2.12402 2.03408 2.11654 2.10831 2.05830 2.12287 2.10356 2.05674 2.12754 2.07241 2.08320 2.12130 2.09281 2.06905 2.04358 2.09403 2.14551 2.13690 2.11594 2.03034 2.07943 2.11956 2.08419 2.10299 2.09875 2.08144 2.09501 2.07692 2.11125 2.08213 2.09554 2.10551 2.09043 2.09196 2.10079 2.08432 2.08725 2.11162 -0.67329 -2.75693 1.49145 2.92420 0.84055 -1.19425 0.66962 -1.49946 2.75191 -2.92608 1.18802 -0.84379 2.89414 -0.25501 0.21047 -2.93868 -3.13818 0.00175 3.14032 0.00001 3.13796 -0.00344 -0.00199 3.13978 0.92889 -1.17075 3.08904 3.01729 0.91765 -1.10575 -1.21411 2.96943 0.94604 -0.93462 -3.08908 1.17283 -3.04542 1.08331 -0.93796 1.23201 -0.92245 -2.94372 1.12362 -0.99860 -3.03895 -3.07293 1.08803 -0.95232 -1.00752 -3.12974 1.11310 -1.11187 3.05971 1.01736 3.04559 0.93399 -1.10837 0.99898 -1.11262 3.12821 -0.96320 1.15627 -3.09425 1.13068 -3.03303 -1.00036 -3.13461 -1.01514 1.01753 0.97113 3.10111 -1.14623 3.11887 -1.03433 1.00151 -1.13442 0.99557 3.03141 0.87174 2.96738 -1.29309 3.01770 -1.16984 0.85286 -1.24293 0.85271 2.87542 -0.85966 1.30959 -2.95368 1.24140 -2.87254 -0.85262 -3.02975 -0.86051 1.15941 0.95395 -1.14344 3.09645 -1.17174 3.01406 0.97075 3.07782 0.98043 -1.06287 -0.95584 1.14180 -3.09810 -3.07992 -0.98227 1.06101 1.16782 -3.01772 -0.97443 3.10309 -0.04684 -0.03131 3.10194 -3.10473 0.04245 0.02968 -3.10633 0.01352 -3.13750 -3.11996 0.01220 -0.00999 3.13852 3.12616 -0.00852 0.00733 3.13715 -3.12478 0.00504 -0.00907 -3.13851 3.12570 -0.00374 -3.13054 0.00983 -0.00144 3.13893 -3.14118 0.00040 0.00023 -3.14137 3.14118 -0.00032 -0.00023 3.14145 0.00010 -3.14159 -3.14148 0.00001 -0.00012 -3.14134 3.14139 0.00017 3.14006 -0.00045 -0.00143 3.14124 -3.14005 0.00046 0.00117 -3.14150 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00007 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00070 0.00067 0.00076 0.00033 0.00030 0.00039 -0.00078 -0.00106 -0.00093 -0.00037 -0.00064 -0.00051 -0.00121 -0.00113 -0.00167 -0.00159 0.00027 0.00004 0.00016 0.00024 0.00010 0.00017 0.00033 0.00039 0.00009 0.00012 0.00016 0.00015 0.00019 0.00022 0.00015 0.00019 0.00022 -0.00019 -0.00018 -0.00017 -0.00022 -0.00021 -0.00020 -0.00019 -0.00018 -0.00017 -0.00030 -0.00008 -0.00009 -0.00031 -0.00009 -0.00010 -0.00035 -0.00013 -0.00014 0.00031 0.00018 0.00024 0.00037 0.00024 0.00030 0.00033 0.00020 0.00026 0.00012 0.00011 0.00008 0.00012 0.00011 0.00009 0.00008 0.00007 0.00004 0.00014 0.00022 0.00019 0.00007 0.00015 0.00012 0.00012 0.00020 0.00017 -0.00018 -0.00010 -0.00028 -0.00035 -0.00027 -0.00046 -0.00037 -0.00030 -0.00048 0.00029 0.00058 0.00052 0.00042 0.00070 0.00065 0.00031 0.00059 0.00054 -0.00021 -0.00021 -0.00015 -0.00023 -0.00023 -0.00016 -0.00019 -0.00019 -0.00012 0.00006 0.00008 0.00006 0.00002 0.00004 0.00001 0.00002 0.00004 0.00002 0.00000 -0.00027 -0.00008 -0.00035 -0.00007 -0.00014 0.00001 -0.00006 0.00007 -0.00002 0.00033 0.00024 0.00007 -0.00004 0.00014 0.00003 0.00002 0.00002 0.00010 0.00011 -0.00008 -0.00009 0.00002 0.00002 0.00043 0.00035 0.00043 0.00035 0.00005 0.00007 -0.00001 0.00001 -0.00008 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 3.72064 2.80428 2.80181 2.66362 2.60520 2.49932 2.65070 1.94661 2.94717 2.94346 2.93026 2.93434 2.92592 2.09939 2.09153 2.92416 2.09649 2.09990 2.91119 2.09454 2.09590 2.91237 2.09547 2.08971 2.92237 2.09596 2.09269 2.92304 2.09253 2.09515 2.08562 2.10504 2.10642 2.08683 2.09797 2.09228 2.70854 2.71589 2.65392 2.06401 2.64668 2.06472 2.68693 2.07506 2.69289 2.06937 2.75744 2.09887 2.68865 2.68799 2.66375 2.07336 2.66273 2.06388 2.66505 2.06704 2.66634 2.06754 2.05640 2.07071 2.06381 2.05065 2.11318 2.10048 2.06952 1.89698 1.93615 1.96727 1.90005 1.92769 1.83447 1.98030 1.88395 1.93355 1.89402 1.91288 1.85419 1.98236 1.90919 1.89159 1.92156 1.89500 1.85987 1.99127 1.92567 1.89065 1.88228 1.90142 1.86871 1.98897 1.88166 1.95004 1.90053 1.87486 1.86343 1.94440 1.91956 1.91050 1.90881 1.92291 1.85561 1.93996 1.91291 1.92001 1.92314 1.90920 1.85684 1.98253 1.89525 1.92209 1.87405 1.92183 1.86346 1.98908 1.92199 1.89199 1.92167 1.87136 1.86255 1.93827 1.90337 1.92617 1.90291 1.92669 1.86466 2.12501 2.12406 2.03409 2.11655 2.10828 2.05833 2.12286 2.10360 2.05671 2.12753 2.07241 2.08320 2.12133 2.09277 2.06907 2.04356 2.09405 2.14551 2.13683 2.11597 2.03038 2.07943 2.11956 2.08419 2.10299 2.09876 2.08144 2.09501 2.07693 2.11125 2.08213 2.09554 2.10552 2.09043 2.09196 2.10080 2.08431 2.08726 2.11162 -0.67259 -2.75626 1.49221 2.92452 0.84085 -1.19386 0.66884 -1.50052 2.75098 -2.92645 1.18738 -0.84430 2.89293 -0.25613 0.20880 -2.94027 -3.13791 0.00179 3.14049 0.00025 3.13807 -0.00328 -0.00166 3.14018 0.92898 -1.17063 3.08920 3.01744 0.91784 -1.10552 -1.21396 2.96962 0.94626 -0.93482 -3.08926 1.17267 -3.04564 1.08310 -0.93816 1.23182 -0.92263 -2.94389 1.12332 -0.99868 -3.03904 -3.07324 1.08795 -0.95241 -1.00787 -3.12987 1.11296 -1.11157 3.05989 1.01759 3.04596 0.93423 -1.10807 0.99931 -1.11242 3.12847 -0.96308 1.15638 -3.09416 1.13081 -3.03292 -1.00027 -3.13454 -1.01507 1.01757 0.97127 3.10134 -1.14604 3.11894 -1.03418 1.00163 -1.13430 0.99577 3.03158 0.87156 2.96728 -1.29338 3.01735 -1.17011 0.85241 -1.24330 0.85242 2.87494 -0.85937 1.31016 -2.95316 1.24182 -2.87184 -0.85198 -3.02945 -0.85992 1.15994 0.95374 -1.14365 3.09630 -1.17197 3.01383 0.97059 3.07763 0.98024 -1.06300 -0.95578 1.14188 -3.09804 -3.07990 -0.98224 1.06103 1.16785 -3.01768 -0.97441 3.10309 -0.04711 -0.03139 3.10159 -3.10480 0.04231 0.02969 -3.10639 0.01359 -3.13752 -3.11964 0.01244 -0.00992 3.13848 3.12630 -0.00849 0.00735 3.13717 -3.12467 0.00515 -0.00915 -3.13860 3.12572 -0.00372 -3.13011 0.01018 -0.00101 3.13929 -3.14112 0.00047 0.00023 -3.14136 3.14110 -0.00037 -0.00024 3.14148 0.00012 3.14159 -3.14148 -0.00001 -0.00009 -3.14132 3.14138 0.00014 3.14005 -0.00045 -0.00142 3.14126 -3.14006 0.00044 0.00118 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.004994 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.041774e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 12 13 15 4 21 22 51 6 7 8 9 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 14 38 39 40 41 42 43 44 45 16 17 18 46 19 47 20 48 20 49 21 50 23 24 25 52 26 53 27 54 27 55 1.9689 1.4839 1.4826 1.4095 1.3786 1.3226 1.4027 1.0301 1.5596 1.5576 1.5506 1.5528 1.5483 1.1109 1.1068 1.5474 1.1094 1.1112 1.5405 1.1084 1.1091 1.5411 1.1089 1.1058 1.5465 1.1091 1.1074 1.5468 1.1073 1.1087 1.1037 1.114 1.1147 1.1043 1.1102 1.1072 1.4333 1.4372 1.4044 1.0922 1.4006 1.0926 1.4219 1.0981 1.425 1.0951 1.4592 1.1107 1.4228 1.4224 1.4096 1.0972 1.4091 1.0922 1.4103 1.0938 1.411 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 12 13 4 3 3 22 6 6 6 7 7 8 5 5 5 10 10 28 5 5 5 11 11 30 5 5 5 12 12 32 5 5 5 13 13 34 6 6 6 14 14 36 7 7 7 14 14 38 2 2 2 8 8 40 2 2 2 9 9 42 10 10 10 11 11 44 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 20 4 4 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 15 15 21 22 51 51 7 8 9 8 9 9 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 14 38 39 38 39 39 8 40 41 40 41 41 9 42 43 42 43 43 11 44 45 44 45 45 16 17 17 18 46 46 19 47 47 20 48 48 20 49 49 19 21 21 20 50 50 23 24 24 25 52 52 26 53 53 27 54 54 27 55 55 25 26 26 117.8097 118.6398 118.2546 117.4976 121.0777 120.3475 118.5747 108.6916 110.9323 112.7132 108.861 110.4512 105.1094 113.46 107.9419 110.7852 108.523 109.5979 106.2389 113.5845 109.3911 108.3787 110.094 108.573 106.5627 114.0985 110.3335 108.3189 107.8519 108.9345 107.0719 113.9609 107.8074 111.727 108.8884 107.4253 106.7725 111.4039 109.9823 109.4638 109.3684 110.1739 106.3198 111.1515 109.6018 110.0091 110.1837 109.3909 106.3903 113.5874 108.587 110.1245 107.3775 110.1138 106.7759 113.9647 110.1141 108.4133 110.0968 107.2226 106.7213 111.0532 109.0547 110.3641 109.0299 110.3881 106.8393 121.757 121.6973 116.5444 121.269 120.7974 117.932 121.6314 120.5252 117.8427 121.8992 118.7402 119.3584 121.5417 119.9093 118.5479 117.0886 119.979 122.9287 122.4353 121.2345 116.3302 119.1424 121.442 119.4155 120.4926 120.2496 119.2577 120.035 118.999 120.966 119.2971 120.0659 120.637 119.773 119.8607 120.3663 119.4225 119.5908 120.9867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 21 21 4 4 3 3 51 51 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 2 2 17 17 2 2 16 16 15 15 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 19 19 4 4 24 24 4 4 23 23 22 22 52 52 22 22 53 53 23 23 54 54 24 24 55 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 4 4 21 21 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 8 40 41 8 40 41 9 42 43 9 42 43 16 17 16 17 22 51 20 50 23 24 23 24 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 14 38 39 14 38 39 14 38 39 2 40 41 2 40 41 2 40 41 2 42 43 2 42 43 2 42 43 11 44 45 11 44 45 11 44 45 10 44 45 10 44 45 10 44 45 18 46 18 46 19 47 19 47 20 48 20 48 20 49 20 49 19 21 19 21 18 21 18 21 3 50 3 50 25 52 25 52 26 53 26 53 27 54 27 54 27 55 27 55 1 26 1 26 1 25 1 -38.5764 -157.9603 85.4538 167.5441 48.1602 -68.4256 38.3667 -85.9128 157.6728 -167.6518 68.0687 -48.3456 165.8219 -14.6109 12.0589 -168.3739 -179.8042 0.1005 179.9273 0.0006 179.7921 -0.1973 -0.1142 179.8964 53.2216 -67.079 176.989 172.878 52.5774 -63.3546 -69.5634 170.1359 54.2039 -53.5499 -176.9912 67.1984 -174.4894 62.0693 -53.7411 70.589 -52.8522 -168.6626 64.3788 -57.2154 -174.1187 -176.0662 62.3397 -54.5637 -57.7268 -179.321 63.7757 -63.7055 175.3085 58.2903 174.4994 53.5134 -63.5047 57.2374 -63.7486 179.2332 -55.1874 66.2493 -177.2872 64.7835 -173.7798 -57.3163 -179.5999 -58.1632 58.3002 55.6417 177.6808 -65.6742 178.6982 -59.2627 57.3823 -64.9973 57.0418 173.6869 49.9472 170.0186 -74.0889 172.9016 -67.027 48.8656 -71.2145 48.857 164.7495 -49.2548 75.0339 -169.2335 71.127 -164.5842 -48.8517 -173.5922 -49.3034 66.4292 54.6574 -65.5141 177.4134 -67.1359 172.6926 55.6201 176.346 56.1745 -60.8981 -54.7658 65.4204 -177.508 -176.4662 -56.28 60.7916 66.9113 -172.9025 -55.8309 177.7942 -2.6837 -1.7941 177.728 -177.888 2.4321 1.7006 -177.9793 0.7746 -179.7656 -178.7607 0.6991 -0.5726 179.8237 179.1155 -0.4881 0.4202 179.7454 -179.0364 0.2888 -0.5196 -179.8232 179.0893 -0.2144 -179.3668 0.5633 -0.0825 179.8476 -179.9763 0.0231 0.0133 -179.9873 179.9764 -0.0186 -0.013 179.992 0.0059 180.0001 -179.9934 0.0007 -0.0066 -179.9854 179.9883 0.0095 179.912 -0.026 -0.082 179.9799 -179.9115 0.0264 0.0672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.1701999999997 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -6.1850 2.5910 0.9448 6.7721 -182.4283 -158.5364 -175.7300 22.0043 11.7972 7.9914 -10.1968 13.6952 -3.4984 22.0043 11.7972 7.9914 -541.2061 82.7045 48.3651 -41.5402 189.4329 96.7252 -81.3681 21.1514 27.8876 15.6811 -37978.3950 -1841.1654 -867.4005 1951.1026 1349.1969 611.7638 -229.3714 675.9600 -310.3994 -6159.9910 -6307.9269 -449.9877 23.8944 241.5308 191.9055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.1701999999997 AuxInfo=1/0/N:14,10,11,18,19,25,26,23,24,16,17,6,7,8,9,12,13,21,20,27,22,15,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:55BrNN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s5;s6;s7;s2s8;s2s9;s10s11;s2;s15;s15;s16;s17;s18s19;s3s20;s4;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s21;s4;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5586489 0.0290613 0.0281108 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= 298 300 300 300 300 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23653 NPrTT= 118491 LenC2= 16702 LenP2D= 51078. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 327 RedAO= T EigKep= 5.34D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 298 299 299 300 300 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 1 1 -1068.92243816644 -1069.03055285394 -0.108114687500 -1069.32026399984 -0.289711145907 -1068.69265406436 0.627609935486 -1069.32592431625 -0.633270251896 -1069.40338783409 -0.077463517840 -1069.40482680637 -0.001438972278 -1069.40499805058 -0.000171244213 -1069.40503085601 -0.000032805428 -1069.40503376606 -0.000002910048 -1069.40503404873 -0.000000282667 -1069.40503409720 -0.000000048472 -1069.40503410074 -0.000000003540 -1069.40503410103 -0.000000000291 -1069.40503410104 -0.000000000005 -1069.40503410 15 1.055678291845e+03 -6.814832963091e+03 2.521535857986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 343371 IEndB= 343371 NGot= 402653184 MDV= 402433710 LenX= 402433710 LenY= 402326340 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.43338352e+00 1.01937695e+00 3.71712731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 35 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016781762 -0.012490112 -0.006026388 -0.006994356 0.001486189 -0.010878393 0.004435778 0.000342396 0.000059103 0.008855765 -0.016518648 -0.007150289 0.001422936 -0.009625513 0.003379534 0.003020497 0.001426081 -0.002841186 0.000670939 -0.001116591 0.000746837 0.000723418 -0.000819027 0.002672108 -0.002635610 0.004126248 0.002302989 -0.002198901 0.004005081 -0.006711073 -0.006033237 -0.001745415 0.005590267 0.007396341 -0.002927555 0.006244437 0.005783678 0.000463075 0.007884914 -0.006515833 0.002911161 -0.000550962 -0.012156579 -0.001887605 0.003863784 -0.006139691 0.001218193 -0.000019056 0.000007277 -0.003339807 -0.001711184 0.001346941 0.004857312 0.001793392 0.004790311 -0.008986985 -0.004277564 0.018033280 0.008958782 0.003773807 -0.018855675 -0.005371818 -0.001977820 -0.008230888 0.017514024 0.007872744 -0.003138739 -0.001445682 -0.000600973 -0.013546633 0.002886198 0.001643141 0.010197413 0.005611397 0.002333173 0.001617082 -0.008445967 -0.003818724 -0.003206088 -0.000449056 -0.000136562 -0.000891357 -0.002241664 0.000074931 -0.000135664 0.000305732 -0.001489957 0.002346219 0.000247545 0.001825704 -0.000570461 -0.001514851 -0.002395866 -0.001870148 -0.000707990 -0.002776478 0.001042346 0.001559103 0.000280421 0.001598748 -0.000831366 -0.000749304 0.001368279 0.001071648 -0.000545498 -0.000617399 0.000943788 0.000768169 -0.000053258 0.000374365 -0.001065104 -0.000655023 -0.000413342 0.000666656 0.000099871 0.001295172 -0.000016933 -0.009720309 0.005811392 0.000332335 0.000875940 0.000806677 -0.000150218 0.001377043 0.000321315 -0.000310724 -0.005244862 -0.008470070 -0.004994651 0.001134121 -0.002127926 -0.000762059 -0.001215095 0.000936835 0.000013706 0.001395563 0.003023840 0.000742315 0.002815183 -0.001488839 -0.001001968 0.001743304 0.004329509 0.001589876 0.001831620 0.000636725 0.000242816 0.005988047 0.004287677 0.001352528 0.000291489 0.004944446 0.002162474 0.000328395 0.006223630 0.002810378 -0.000901960 0.001567417 0.000691774 0.001966379 -0.000139142 -0.000096748 0.000241803 -0.001387983 -0.000658636 0.018855675 0.005039110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.41416977336 -1069.41422074936 -0.000050976002 -1069.41422071684 0.000000032518 -1069.41422085984 -0.000000142999 -1069.41422089173 -0.000000031890 -1069.41422089804 -0.000000006306 -1069.41422089827 -0.000000000230 -1069.41422089834 -0.000000000073 -1069.41422089836 -0.000000000023 -1069.41422090 9 1.054969341680e+03 -6.776746191700e+03 2.502809411183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 343371 IEndB= 343371 NGot= 402653184 MDV= 402433710 LenX= 402433710 LenY= 402326340 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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0.070414 0.080948 0.086519 0.089500 0.093101 0.098647 0.103523 0.105778 0.107144 0.109765 0.116680 0.119063 0.123374 0.127965 0.128894 0.132917 0.135296 0.140914 0.145569 0.152999 0.154343 0.157241 0.163554 0.163815 0.172720 0.173496 0.177773 0.180847 0.183113 0.191048 0.193713 0.194740 0.198104 0.199282 0.201858 0.205969 0.212193 0.212993 0.218795 0.220154 0.226129 0.231293 0.238587 0.244756 0.248398 0.249034 0.258528 0.263007 0.272257 0.278326 0.278953 0.288604 0.290730 0.295517 0.296656 0.301870 0.303724 0.307141 0.317783 0.321454 0.328515 0.330997 0.331447 0.338669 0.339442 0.346063 0.348205 0.351911 0.353307 0.356638 0.361916 0.364183 0.367127 0.368426 0.378456 0.380943 0.386555 0.387518 0.390888 0.398257 0.403472 0.405852 0.410652 0.413185 0.416801 0.419683 0.420852 0.423393 0.428886 0.433424 0.436911 0.439042 0.441576 0.449227 0.455074 0.463625 0.467466 0.471618 0.475563 0.484426 0.486376 0.490021 0.495272 0.510063 0.514169 0.517911 0.522767 0.529336 0.541681 0.554411 0.567412 0.583501 0.590669 0.593571 0.600662 0.604011 0.617297 0.620760 0.625672 0.629769 0.642483 0.652390 0.657816 0.668251 0.674174 0.691667 0.716901 0.726204 0.734527 0.747796 0.762549 0.776077 0.803442 0.812597 0.821738 0.838010 0.845185 0.875109 0.882596 0.916469 0.923534 0.929079 0.935395 0.939890 0.944540 0.955170 0.957438 0.971126 0.975885 0.982447 0.997656 1.000973 1.001450 1.019346 1.032825 1.035354 1.044353 1.055675 1.067654 1.074235 1.099031 1.101558 1.112303 1.118596 1.125414 1.140578 1.146214 1.160874 1.167659 1.171303 1.175178 1.187230 1.195461 1.202354 1.220731 1.239886 1.259353 1.263553 1.311262 1.313049 1.324727 1.367059 1.387186 1.415349 1.430196 1.442556 1.462325 1.476954 1.482401 1.553163 1.565980 1.615025 7.424366 22.273030 22.312620 22.463341 22.522242 22.542250 22.552278 22.568495 22.576752 22.586897 22.606495 22.611603 22.617604 22.624597 22.668274 22.674222 22.676148 22.689702 22.691894 22.700816 22.710442 22.755702 22.770888 22.796638 31.474162 31.554844 31.570912 22.045398 22.046710 22.047140 15.956682 15.957564 15.957029 15.957943 15.957957 15.953861 15.959656 15.955408 15.955143 15.955234 15.954443 15.954553 15.954905 15.956068 15.956102 15.954239 15.954178 15.954536 15.958283 15.956996 15.957498 15.957981 15.958401 2.015759 1.770029 1.667951 1.411901 1.380696 1.458823 1.100081 1.399305 1.420772 1.595585 1.603257 1.409954 1.587197 1.629235 1.592693 1.551311 1.391812 1.453324 1.485667 1.442767 1.457449 1.526234 1.522430 1.323287 1.230341 1.204988 1.346108 1.235685 1.068065 1.144361 1.238524 1.266113 1.149249 1.164808 1.333746 1.171512 1.071822 1.260183 1.257472 1.186995 1.254536 1.178028 1.411615 1.105109 1.271058 1.201146 1.021528 1.180905 1.184308 1.400142 1.137696 1.373344 1.158003 1.352187 1.234794 1.231269 1.164035 1.366918 1.255949 1.099729 1.273606 1.239865 1.404937 1.205852 0.757964 1.825401 1.131358 1.187706 1.139791 1.448553 1.625939 1.636706 1.388304 1.408382 1.359049 1.643348 1.652559 0.869475 0.742483 0.264260 1.118339 0.362472 1.363950 1.062044 1.133050 1.161305 1.611457 1.268961 1.146327 1.724532 1.225988 1.289405 1.545543 1.271697 1.211859 1.400048 1.263828 1.226017 1.029326 1.176403 1.338597 1.310599 1.522621 1.360364 1.466738 1.382504 1.184270 1.298709 1.302402 1.345260 1.402404 1.421743 1.199596 1.321071 1.361776 1.440206 1.203304 1.393122 1.305631 1.178200 1.201593 1.338295 1.389399 1.318744 1.351452 1.429681 1.341258 1.382969 1.579410 1.524993 1.398471 1.420543 1.543500 1.541798 1.718935 1.449907 1.569370 1.623754 1.364291 1.424683 1.508540 1.531371 1.486531 1.605354 1.603621 1.349626 1.368575 1.570172 1.638832 1.458328 1.832401 1.353269 1.529366 1.930709 1.785707 1.785394 1.626559 1.795027 1.599894 2.184682 1.990854 2.013034 1.817762 2.128266 1.711365 1.696157 2.015572 1.994097 1.768101 1.796172 2.094023 2.127321 2.097784 1.995738 2.518379 2.533180 1.973799 2.430079 1.873417 1.302842 1.902455 2.102112 2.215255 1.453635 2.255160 1.905124 2.359767 1.966047 2.076962 2.099904 2.051731 2.113032 2.377605 2.112261 2.006781 2.169827 1.972114 2.448208 3.381144 1.923306 2.413962 2.577138 2.727067 1.872216 1.931325 2.348844 2.442438 2.342637 2.048295 1.914473 2.007120 2.117787 1.943348 2.186378 2.822206 2.180870 2.434316 2.746909 2.527884 2.623639 2.841079 2.838271 2.872497 2.908888 2.892210 2.810301 2.869662 2.971560 2.865014 2.760720 2.914069 2.903414 3.014635 2.982931 3.038019 3.069569 2.978519 3.027578 2.748822 3.116028 2.789359 2.647998 2.645238 2.754850 2.787729 2.709146 2.738831 2.793774 2.853628 2.723899 2.568554 2.773969 2.702883 2.829597 2.723030 2.725586 2.735663 2.675496 2.702941 2.851024 2.766430 2.661270 2.757146 2.851106 2.926005 2.803692 3.089883 2.972626 3.552010 2.971100 3.044194 3.012224 3.909494 4.057331 3.339355 57.404702 57.411817 57.420594 57.403380 57.411910 57.414249 57.407158 57.408688 57.408131 57.402675 57.402176 57.409072 57.390172 57.395942 57.365041 57.388505 57.395511 57.387373 57.389125 57.391498 57.398778 57.383716 57.381572 80.093296 80.045576 80.068156 1.054969341680D+03 PT26725.200S 2018-03-28T07:00:01.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.21168 0.78815 1.11993 1.22789 1.32715 0.32069 0.41887 0.52545 0.01739 0.02175 0.02221 1.15920 0.83102 0.81573 0.75235 0.93591 0.96570 1.15992 0.05914 0.11726 0.35081 1.15980 0.83019 0.89330 0.75800 0.84710 1.11594 0.93496 -0.06225 0.24344 0.27100 1.15910 0.83113 0.82205 0.75556 0.91208 1.01531 1.17777 0.11465 0.23525 0.42472 1.17435 0.81401 0.72186 0.49110 0.86291 0.85731 0.85992 -0.06682 -0.12544 -0.10822 1.17427 0.81415 0.71991 0.65487 0.88803 0.90455 0.87794 0.13463 0.20360 0.13998 1.17429 0.81413 0.72159 0.65394 0.86956 0.88860 0.90528 0.09249 0.16903 0.21816 1.17428 0.81409 0.72051 0.67027 0.86626 0.88612 0.91538 0.07547 0.16490 0.21634 1.17426 0.81411 0.71996 0.66230 0.88264 0.89255 0.89834 0.11653 0.14760 0.19912 1.17427 0.81422 0.72138 0.63147 0.86445 0.89137 0.91087 0.06820 0.16898 0.17852 1.17427 0.81423 0.72120 0.63021 0.88412 0.90386 0.87945 0.11849 0.17529 0.12092 1.17430 0.81417 0.72699 0.66635 0.91910 0.82858 0.88716 0.11456 0.11116 0.18108 1.17430 0.81416 0.72723 0.66800 0.83458 0.86034 0.93912 0.06786 0.12816 0.21515 1.17428 0.81426 0.72381 0.61529 0.88988 0.90523 0.86788 0.14181 0.17532 0.08258 1.17439 0.81405 0.76948 0.28481 0.84954 0.92211 0.80931 -0.10659 -0.17927 0.14287 1.17427 0.81407 0.74389 0.52680 0.93721 0.89711 0.82079 0.11804 0.10855 0.24735 1.17428 0.81404 0.74474 0.53144 0.92022 0.91139 0.82016 0.04428 0.16658 0.24982 1.17435 0.81397 0.74977 0.55785 0.93133 0.91369 0.78324 0.10545 0.16438 0.24267 1.17435 0.81394 0.75056 0.56860 0.94398 0.90958 0.77158 0.13672 0.13069 0.21464 1.17430 0.81400 0.75468 0.39327 0.90233 0.90702 0.82327 -0.12765 -0.25854 0.14503 1.17431 0.81412 0.76038 0.51357 0.90243 0.89516 0.82359 0.06553 0.23825 0.24470 1.17439 0.81412 0.77007 0.28000 0.87650 0.88253 0.81767 -0.11766 -0.12174 0.12827 1.17429 0.81414 0.74761 0.52573 0.90725 0.91233 0.82863 0.05817 0.20643 0.25507 1.17431 0.81413 0.75145 0.51761 0.95654 0.87896 0.80843 0.14784 0.09988 0.21126 1.17437 0.81409 0.75599 0.49604 0.95001 0.88357 0.79489 0.12721 -0.02187 0.16898 1.17437 0.81405 0.75551 0.50964 0.90510 0.92240 0.79879 -0.12393 0.16956 0.21286 1.17442 0.81405 0.74406 0.65509 0.84250 0.87292 0.85696 0.00413 0.06438 0.23604 0.51500 0.27936 0.51929 0.27200 0.51635 0.27646 0.51512 0.28436 0.51453 0.28037 0.51211 0.27429 0.51238 0.26806 0.51538 0.27871 0.51628 0.28433 0.51544 0.28455 0.51542 0.28675 0.51670 0.27550 0.51398 0.28491 0.51396 0.26299 0.51350 0.26841 0.51416 0.28358 0.51456 0.29360 0.51631 0.27771 0.52115 0.26815 0.52085 0.26626 0.51985 0.26048 0.51452 0.22939 0.51757 0.27250 0.49824 0.23213 0.51874 0.25217 0.51057 0.21585 0.51465 0.24159 0.51420 0.24069 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Br N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.001141 -0.147056 0.008518 -0.447623 0.519021 -0.511936 -0.507064 -0.503621 -0.507420 -0.423723 -0.422025 -0.423461 -0.428903 -0.390353 0.519302 -0.388075 -0.376958 -0.436698 -0.414633 0.472278 -0.432046 0.495842 -0.429665 -0.360409 -0.143285 -0.138356 -0.264549 0.205641 0.208706 0.207191 0.200529 0.205096 0.213604 0.219557 0.205911 0.199386 0.200014 0.197833 0.207793 0.201110 0.223045 0.218084 0.202267 0.191848 0.205982 0.210698 0.212886 0.219666 0.256084 0.209933 0.269632 0.229088 0.273586 0.243768 0.245106 0.00000 -9.94469 -9.93407 -9.93328 -9.93080 -9.91447 -9.91436 -9.91187 -9.91147 -9.90493 -9.90330 -9.90241 -9.90064 -9.90033 -9.89813 -9.89758 -9.89751 -9.89444 -9.89407 -9.89389 -9.89360 -9.89298 -0.93465 -0.86831 -0.80372 -0.77829 -0.77122 -0.75786 -0.72744 -0.71528 -0.70033 -0.68344 -0.67876 -0.67100 -0.67014 -0.64748 -0.62910 -0.59140 -0.58710 -0.57040 -0.55469 -0.54775 -0.54177 -0.53268 -0.52265 -0.50648 -0.49143 -0.48319 -0.47267 -0.46430 -0.43500 -0.43094 -0.42064 -0.41911 -0.40932 -0.40669 -0.40402 -0.39804 -0.39338 -0.39144 -0.38658 -0.37938 -0.37852 -0.37420 -0.37374 -0.36825 -0.35972 -0.34767 -0.33671 -0.33503 -0.33129 -0.32619 -0.32242 -0.31964 -0.31518 -0.31230 -0.30847 -0.30580 -0.29635 -0.29323 -0.28594 -0.28151 -0.26698 -0.25946 -0.25741 -0.25143 -0.24364 -0.23116 -0.22980 -0.22534 -0.22167 -0.18413 -0.15205 -0.06560 -0.04024 -0.03551 -0.03203 -0.01748 0.01897 0.04758 0.05400 0.06054 0.06200 0.06586 0.07041 0.08095 0.08652 0.08950 0.09310 0.09865 0.10352 0.10578 0.10714 0.10977 0.11668 0.11906 0.12337 0.12797 0.12889 0.13292 0.13530 0.14091 0.14557 0.15300 0.15434 0.15724 0.16355 0.16381 0.17272 0.17350 0.17777 0.18085 0.18311 0.19105 0.19371 0.19474 0.19810 0.19928 0.20186 0.20597 0.21219 0.21299 0.21879 0.22015 0.22613 0.23129 0.23859 0.24476 0.24840 0.24903 0.25853 0.26301 0.27226 0.27833 0.27895 0.28860 0.29073 0.29552 0.29666 0.30187 0.30372 0.30714 0.31778 0.32145 0.32851 0.33100 0.33145 0.33867 0.33944 0.34606 0.34820 0.35191 0.35331 0.35664 0.36192 0.36418 0.36713 0.36843 0.37846 0.38094 0.38656 0.38752 0.39089 0.39826 0.40347 0.40585 0.41065 0.41319 0.41680 0.41968 0.42085 0.42339 0.42889 0.43342 0.43691 0.43904 0.44158 0.44923 0.45507 0.46363 0.46747 0.47162 0.47556 0.48443 0.48638 0.49002 0.49527 0.51006 0.51417 0.51791 0.52277 0.52934 0.54168 0.55441 0.56741 0.58350 0.59067 0.59357 0.60066 0.60401 0.61730 0.62076 0.62567 0.62977 0.64248 0.65239 0.65782 0.66825 0.67417 0.69167 0.71690 0.72620 0.73453 0.74780 0.76255 0.77608 0.80344 0.81260 0.82174 0.83801 0.84519 0.87511 0.88260 0.91647 0.92353 0.92908 0.93540 0.93989 0.94454 0.95517 0.95744 0.97113 0.97589 0.98245 0.99766 1.00097 1.00145 1.01935 1.03283 1.03535 1.04435 1.05568 1.06765 1.07424 1.09903 1.10156 1.11230 1.11860 1.12541 1.14058 1.14621 1.16087 1.16766 1.17130 1.17518 1.18723 1.19546 1.20235 1.22073 1.23989 1.25935 1.26355 1.31126 1.31305 1.32473 1.36706 1.38719 1.41535 1.43020 1.44256 1.46233 1.47695 1.48240 1.55316 1.56598 1.61503 7.42437 22.27303 22.31262 22.46334 22.52224 22.54225 22.55228 22.56850 22.57675 22.58690 22.60649 22.61160 22.61760 22.62460 22.66827 22.67422 22.67615 22.68970 22.69189 22.70082 22.71044 22.75570 22.77089 22.79664 31.47416 31.55484 31.57091 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 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.21319 0.78249 1.08600 1.24501 1.33014 0.31066 0.44521 0.53911 0.01625 0.02432 0.02300 1.15916 0.83108 0.81220 0.73955 0.93462 0.96441 1.17369 0.06935 0.08959 0.36737 1.15983 0.83019 0.89278 0.77319 0.84063 1.12757 0.91379 -0.05397 0.24515 0.27313 1.15911 0.83113 0.82269 0.75332 0.91753 0.99081 1.19328 0.11543 0.21322 0.44274 1.17437 0.81402 0.72081 0.50551 0.86075 0.85568 0.85489 -0.07242 -0.11183 -0.08609 1.17429 0.81416 0.71916 0.67033 0.89363 0.89630 0.86950 0.15965 0.17494 0.13244 1.17431 0.81413 0.72114 0.66116 0.85917 0.88366 0.90972 0.07546 0.15994 0.22645 1.17428 0.81408 0.71859 0.68115 0.85713 0.88759 0.92033 0.06578 0.16354 0.22828 1.17427 0.81409 0.71816 0.67496 0.86847 0.90157 0.89841 0.11866 0.15223 0.19477 1.17429 0.81423 0.72116 0.63870 0.85446 0.88621 0.91423 0.05970 0.16861 0.18627 1.17429 0.81423 0.72111 0.63703 0.88779 0.89612 0.87194 0.14134 0.16300 0.11121 1.17429 0.81421 0.72798 0.65239 0.91406 0.81987 0.90631 0.11748 0.10658 0.19274 1.17429 0.81420 0.72810 0.65348 0.84066 0.85412 0.94476 0.07344 0.13959 0.21099 1.17431 0.81427 0.72337 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-0.11806 0.16381 0.21931 1.17450 0.81407 0.74465 0.66237 0.81113 0.87510 0.84522 0.01505 0.05160 0.25108 0.51333 0.29155 0.51855 0.26111 0.51460 0.28521 0.51320 0.29065 0.51282 0.27916 0.51279 0.27838 0.51319 0.27687 0.51490 0.27410 0.51500 0.28754 0.51464 0.28578 0.51465 0.28752 0.51557 0.28048 0.51801 0.26764 0.51387 0.26211 0.51331 0.26838 0.51773 0.26555 0.51329 0.29913 0.51532 0.27901 0.51904 0.25550 0.51869 0.25860 0.51644 0.26863 0.51374 0.23224 0.51462 0.28724 0.49565 0.23658 0.51413 0.26353 0.51000 0.21550 0.51298 0.24331 0.51277 0.24399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Br N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.015380 -0.141029 -0.002296 -0.439248 0.484305 -0.504402 -0.485139 -0.510742 -0.515595 -0.417850 -0.418057 -0.425897 -0.433623 -0.386654 0.468210 -0.369212 -0.353238 -0.425313 -0.415247 0.474587 -0.420350 0.486314 -0.415920 -0.364685 -0.147475 -0.143161 -0.244775 0.195120 0.220335 0.200195 0.196154 0.208023 0.208831 0.209942 0.211000 0.197455 0.199578 0.197830 0.203953 0.214352 0.224025 0.218308 0.216717 0.187584 0.205667 0.225459 0.222706 0.214924 0.254016 0.198135 0.267766 0.222333 0.274504 0.243712 0.243247 0.00000 -2.83271662e+00 1.02136133e+00 3.73793270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2000 2.5960 0.9501 7.7125 -188.2758 -156.3753 -178.0988 23.2122 9.0917 5.7952 -14.0258 17.8747 -3.8489 23.2122 9.0917 5.7952 -663.7870 76.3861 53.1693 -35.6102 190.4440 95.0910 -100.4646 18.3698 26.1270 4.6978 -40094.5886 -1700.2549 -970.0957 1887.6631 1550.2380 472.5130 -196.4752 949.2613 -265.6273 -6256.0590 -6614.1252 -454.7675 -29.8385 310.6382 134.4652 0 -1069.4142209 4.718E-9 7.166E-6 -10.427852,13.2893818,-2.8615298,17.2577307,6.7594729,4.3085985 C01 [X(C23H28Br1N3)] -2.8327166 1.0213613 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-0.000004790 -0.000004332 0.000003899 -0.000001525 0.000003268 -0.000003245 0.000002694 -0.000003200 -0.000002683 0.000004163 0.000000718 0.000002907 -0.000000248 -0.000001219 -0.000000182 0.000003441 0.000001852 0.000003208 -0.000002363 -0.000005075 -0.000001744 -0.000004655 0.000009233 0.000002551 0.000001672 0.000004787 0.000003348 -0.000002575 -0.000000237 -0.000004388 0.000003117 0.000001686 -0.000002869 0.000003066 0.000004240 0.000004483 -0.000000121 0.000005724 -0.000004023 -0.000004250 -0.000002051 -0.000004576 0.000002813 -0.000010880 0.000001891 0.000006889 0.000008024 0.000007682 0.000004308 0.000004066 0.000004073 -0.000002723 0.000000329 -0.000001595 0.000003444 0.000000725 -0.000008163 -0.000004015 0.000004454 -0.000008756 0.000006979 -0.000000796 -0.000000844 0.000001815 0.000001214 -0.000001551 -0.000002936 -0.000005290 -0.000000286 0.000001564 0.000001875 -0.000001682 0.000001725 0.000001876 -0.000004353 0.000001328 -0.000002346 0.000000800 -0.000000838 -0.000003275 0.000002605 0.000000368 -0.000003635 0.000001300 -0.000001969 -0.000004284 0.000004301 398.1701999999997 AuxInfo=1/0/N:14,10,11,18,19,25,26,23,24,16,17,6,7,8,9,12,13,21,20,27,22,15,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:55BrNN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s5;s6;s7;s2s8;s2s9;s10s11;s2;s15;s15;s16;s17;s18s19;s3s20;s4;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s21;s4;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000286047 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H28BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.1701999999997 0 1 AuxInfo=1/0/N:14,10,11,18,19,25,26,23,24,16,17,6,7,8,9,12,13,21,20,27,22,15,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:55BrNN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s5;s6;s7;s2s8;s2s9;s10s11;s2;s15;s15;s16;s17;s18s19;s3s20;s4;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s21;s4;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6533.inp" -scrdir="/scratch/" chk=000286047-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286047 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 79 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000077 0.071036 0.023319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.012340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.5532174257 327 755 327 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C23H28BrN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.1701999999997 AuxInfo=1/0/N:14,10,11,18,19,25,26,23,24,16,17,6,7,8,9,12,13,21,20,27,22,15,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3,25.2/rA:55BrNN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s5;s6;s7;s2s8;s2s9;s10s11;s2;s15;s15;s16;s17;s18s19;s3s20;s4;s22;s22;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s21;s4;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5586489 0.0290613 0.0281108 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= 23653 NPrTT= 118491 LenC2= 16702 LenP2D= 51078. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 327 RedAO= T EigKep= 5.34D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 297 297 298 298 298 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 1 1 -1068.95507422834 -1069.05589389407 -0.100819665726 -1069.32822158991 -0.272327695841 -1068.67652862920 0.651692960713 -1069.33041611710 -0.653887487904 -1069.41236002343 -0.081943906328 -1069.41380030625 -0.001440282819 -1069.41409148556 -0.000291179306 -1069.41413493376 -0.000043448204 -1069.41414650855 -0.000011574787 -1069.41414716696 -0.000000658411 -1069.41414726459 -0.000000097633 -1069.41414727088 -0.000000006290 -1069.41414727113 -0.000000000247 -1069.41414727122 -0.000000000098 -1069.41414727 15 1.054969753069e+03 -6.776746865216e+03 2.502809747450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 343915 IEndB= 343915 NGot= 402653184 MDV= 402433166 LenX= 402433166 LenY= 402325796 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652303 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= 580000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 167 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 2.03D+03 3.93D+01. AX will form 167 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 5.46D+02 5.05D+00. 165 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.25D+00 1.82D-01. 165 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.12D-03 5.70D-03. 93 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.39D-07 5.31D-05. 9 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.19D-11 3.40D-07. 2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 3.40D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 766 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 679.259 13.839 269.098 -12.179 9.453 157.974 1064.126 34.541 541.545 -37.233 24.386 257.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9973.300S 2018-03-28T07:41:57.000+02:00 -14.05504 -14.03091 -14.02120 -9.95297 -9.94681 -9.94468 -9.93406 -9.93328 -9.93079 -9.91447 -9.91436 -9.91186 -9.91146 -9.90492 -9.90329 -9.90241 -9.90064 -9.90034 -9.89812 -9.89757 -9.89751 -9.89443 -9.89407 -9.89391 -9.89360 -9.89298 -0.93465 -0.86831 -0.80372 -0.77829 -0.77122 -0.75785 -0.72744 -0.71528 -0.70033 -0.68344 -0.67876 -0.67101 -0.67014 -0.64748 -0.62910 -0.59140 -0.58710 -0.57040 -0.55470 -0.54775 -0.54177 -0.53268 -0.52265 -0.50648 -0.49142 -0.48318 -0.47267 -0.46429 -0.43500 -0.43094 -0.42064 -0.41911 -0.40931 -0.40669 -0.40402 -0.39804 -0.39338 -0.39144 -0.38658 -0.37938 -0.37851 -0.37420 -0.37374 -0.36825 -0.35972 -0.34767 -0.33671 -0.33504 -0.33129 -0.32619 -0.32241 -0.31964 -0.31518 -0.31230 -0.30847 -0.30580 -0.29635 -0.29323 -0.28594 -0.28151 -0.26698 -0.25946 -0.25741 -0.25143 -0.24365 -0.23116 -0.22980 -0.22533 -0.22167 -0.18412 -0.15204 -0.06560 -0.04023 -0.03550 -0.03203 -0.01748 0.01898 0.04759 0.05400 0.06054 0.06201 0.06593 0.07042 0.08095 0.08652 0.08950 0.09311 0.09865 0.10353 0.10578 0.10715 0.10978 0.11669 0.11907 0.12338 0.12798 0.12890 0.13291 0.13530 0.14092 0.14557 0.15300 0.15435 0.15724 0.16356 0.16382 0.17273 0.17350 0.17777 0.18085 0.18312 0.19106 0.19372 0.19474 0.19811 0.19929 0.20188 0.20597 0.21221 0.21301 0.21880 0.22017 0.22614 0.23131 0.23862 0.24476 0.24842 0.24903 0.25853 0.26303 0.27228 0.27833 0.27897 0.28865 0.29075 0.29553 0.29667 0.30188 0.30373 0.30715 0.31779 0.32148 0.32855 0.33101 0.33145 0.33868 0.33946 0.34606 0.34821 0.35194 0.35333 0.35667 0.36192 0.36418 0.36713 0.36844 0.37846 0.38095 0.38657 0.38754 0.39088 0.39827 0.40348 0.40586 0.41066 0.41319 0.41682 0.41970 0.42088 0.42341 0.42890 0.43342 0.43692 0.43907 0.44158 0.44924 0.45509 0.46363 0.46746 0.47162 0.47557 0.48444 0.48638 0.49003 0.49529 0.51009 0.51417 0.51792 0.52276 0.52935 0.54170 0.55441 0.56743 0.58349 0.59068 0.59355 0.60069 0.60399 0.61728 0.62077 0.62565 0.62976 0.64247 0.65238 0.65777 0.66819 0.67417 0.69169 0.71690 0.72618 0.73455 0.74779 0.76256 0.77607 0.80344 0.81257 0.82175 0.83801 0.84518 0.87515 0.88262 0.91649 0.92357 0.92907 0.93542 0.93990 0.94454 0.95517 0.95744 0.97116 0.97589 0.98246 0.99767 1.00098 1.00147 1.01934 1.03279 1.03534 1.04435 1.05563 1.06764 1.07424 1.09903 1.10154 1.11231 1.11862 1.12542 1.14059 1.14623 1.16088 1.16771 1.17132 1.17519 1.18724 1.19546 1.20237 1.22076 1.23993 1.25937 1.26353 1.31128 1.31305 1.32475 1.36706 1.38720 1.41535 1.43020 1.44255 1.46233 1.47694 1.48240 1.55318 1.56598 1.61503 7.42435 22.27303 22.31263 22.46334 22.52224 22.54226 22.55228 22.56850 22.57676 22.58690 22.60650 22.61161 22.61760 22.62460 22.66827 22.67422 22.67615 22.68970 22.69189 22.70081 22.71044 22.75571 22.77089 22.79664 31.47417 31.55485 31.57092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Br N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.015375 -0.141122 -0.002341 -0.439313 0.484393 -0.504898 -0.484967 -0.510982 -0.515346 -0.417506 -0.418407 -0.425760 -0.433446 -0.386475 0.468298 -0.369188 -0.353314 -0.425326 -0.415176 0.474571 -0.420283 0.486394 -0.415954 -0.364633 -0.147453 -0.143166 -0.244813 0.195155 0.220413 0.200216 0.196101 0.208054 0.208871 0.209950 0.210923 0.197376 0.199539 0.197871 0.204039 0.214339 0.224024 0.218252 0.216644 0.187533 0.205625 0.225412 0.222710 0.214895 0.253988 0.198126 0.267767 0.222331 0.274507 0.243686 0.243241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br N N N C C C C C C C C C C C C C C C C C C C C C C C 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159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5821 15.4861 23.5393 34.6758 41.9214 56.3573 79.4927 104.5736 110.4472 138.8192 153.4481 165.7391 187.8696 201.5677 223.9541 228.9313 237.1890 247.5174 259.8022 289.6388 305.4797 308.2408 339.7716 369.7212 386.4786 392.8430 409.4673 411.3006 419.7883 423.2059 431.9681 450.9404 485.1878 503.0366 503.8248 523.0766 546.0314 556.2136 569.8480 618.8502 630.2443 647.5004 656.3503 688.0819 699.3144 712.1456 734.6506 781.8973 798.6552 802.8735 808.0616 812.2634 819.1450 821.2102 831.4854 844.0455 889.4337 896.5174 899.0676 910.4272 922.1485 925.6669 934.6793 945.9311 948.3177 966.0653 970.9114 982.6511 983.0882 995.0228 1002.8430 1021.5339 1033.3271 1054.8865 1062.0608 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