Gaussian 09 GINC-KIMIK2032 CBGUSER 000179047 EM64L-G09RevD.01 8-Oct-2017 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 250.04979999999983 0 1 AuxInfo=1/0/N:12,9,10,14,13,7,4,15,11,8,5,6,3,1,2/E:(2,3)/rA:41BrNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s2s6;s3;s3;s2;s6;s11;s13;s1s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5965.inp" -scrdir="/scratch/" chk=000179047.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 000179047 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 79 14 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 78.9183361 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 8 11 4 5 9 10 7 16 17 18 19 7 8 12 20 21 22 23 24 25 26 27 28 29 30 13 31 32 33 34 35 14 36 37 15 38 39 40 41 1.9742 1.4964 1.4975 1.5011 1.5491 1.5612 1.5478 1.5361 1.5326 1.1076 1.1069 1.1115 1.1089 1.5411 1.5474 1.5356 1.1187 1.1063 1.1087 1.1118 1.1145 1.0948 1.0934 1.0942 1.0995 1.0924 1.0936 1.5394 1.1104 1.1128 1.0948 1.0957 1.0956 1.5343 1.1108 1.1063 1.5203 1.1098 1.1106 1.103 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 4 5 5 9 3 3 3 7 7 16 2 2 2 3 3 18 7 7 7 8 8 12 4 4 4 6 6 21 2 2 2 6 6 23 3 3 3 25 25 26 3 3 3 28 28 29 2 2 2 13 13 31 6 6 6 33 33 34 11 11 11 14 14 36 13 13 13 15 15 38 1 1 1 14 14 40 2 2 2 3 3 3 3 3 3 4 4 4 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 15 15 15 8 11 11 5 9 10 9 10 10 7 16 17 16 17 17 3 18 19 18 19 19 8 12 20 12 20 20 6 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 113.5842 111.2902 110.4259 111.648 107.846 110.5692 107.0912 110.6848 108.8588 114.6956 108.6326 109.4855 108.8559 109.3979 105.3544 110.5239 109.9422 112.7477 108.0916 109.4282 105.9108 112.3303 110.8994 108.5646 108.8281 108.2543 107.8293 112.1822 108.831 109.8938 110.0354 109.8683 105.8278 113.6298 112.6391 105.6984 108.6909 109.2136 106.6642 111.0684 112.0261 111.5203 107.415 106.8808 107.6782 110.3221 111.8955 111.5576 108.0324 106.7033 108.1214 108.8218 113.1667 108.7841 110.4515 109.0201 106.4982 111.7003 111.0625 111.78 107.213 107.5777 107.2653 112.322 108.7806 110.4 109.398 110.532 105.1385 111.5995 110.1208 109.1312 110.5344 110.1301 105.1188 110.7571 106.4132 106.3159 112.1757 112.2763 108.5647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 5 5 5 11 11 11 5 5 5 8 8 8 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 16 16 16 17 17 17 8 8 8 12 12 12 20 20 20 7 7 7 12 12 12 20 20 20 7 7 7 8 8 8 20 20 20 2 2 2 31 31 31 32 32 32 11 11 11 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 15 3 18 19 3 18 19 6 23 24 6 23 24 13 31 32 13 31 32 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 21 22 6 21 22 6 21 22 4 21 22 4 21 22 4 21 22 2 23 24 2 23 24 2 23 24 33 34 35 33 34 35 33 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 1 40 41 1 40 41 1 40 41 -97.7063 143.0474 25.1198 136.9263 17.68 -100.2476 45.0045 -79.1525 164.7462 170.8319 46.6749 -69.4264 -154.3344 82.4777 -35.6743 78.5565 -44.6315 -162.7835 -52.6711 -174.7068 70.7289 -170.0556 67.9087 -46.6556 71.0292 -51.0065 -165.5708 73.8444 -165.7956 -50.8955 -168.3169 -47.957 66.9432 -49.7905 70.5694 -174.5304 -57.6021 62.5192 -176.7069 -177.8967 -57.7754 62.9985 62.3983 -177.4804 -56.7065 -62.2768 58.0287 179.3078 61.9768 -177.7176 -56.4386 179.424 -60.2704 61.0086 73.9077 -164.0898 -48.6305 -164.1779 -42.1754 73.2839 -49.5392 72.4634 -172.0774 -91.2398 147.4469 31.3129 146.7339 25.4206 -90.7135 28.441 -92.8724 150.9936 38.6936 164.9612 -79.0315 161.8896 -71.8428 44.1645 -81.1677 45.0999 161.1072 178.4711 -61.8884 57.8719 54.4224 174.0629 -66.1767 -62.7911 56.8494 176.6098 171.3248 50.0703 -64.8124 -63.8759 174.8696 59.9869 52.813 -68.4415 176.6758 72.706 -50.4439 -165.3478 -166.394 70.4561 -44.4478 -51.0833 -174.2332 70.8629 179.3299 60.5925 -61.9896 -57.7559 -176.4933 60.9246 57.9616 -60.7759 176.642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 10011 NPrTT= 48273 LenC2= 9396 LenP2D= 30445. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.13D-03 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00229 0.00260 0.00289 0.00299 0.00307 0.00386 0.00435 0.00489 0.00605 0.00805 0.01147 0.02286 0.02505 0.03417 0.03472 0.03708 0.03878 0.04139 0.04283 0.04480 0.04615 0.04672 0.04792 0.04852 0.04884 0.04938 0.05098 0.05234 0.05378 0.05417 0.05445 0.05461 0.05498 0.05512 0.05541 0.05587 0.05630 0.05947 0.06806 0.07764 0.07923 0.08319 0.08390 0.08464 0.09083 0.09271 0.09558 0.09711 0.09927 0.12155 0.12331 0.12718 0.12807 0.13673 0.14336 0.14665 0.14930 0.15939 0.15964 0.15996 0.16000 0.16000 0.16001 0.16008 0.16014 0.16037 0.16050 0.16511 0.17024 0.18504 0.19693 0.20741 0.21930 0.22242 0.23833 0.25198 0.25833 0.26961 0.27390 0.27883 0.27926 0.28020 0.28603 0.28812 0.29021 0.29271 0.30424 0.31622 0.32009 0.32132 0.32293 0.32355 0.32436 0.32487 0.32518 0.32531 0.32693 0.32708 0.32822 0.32843 0.32894 0.32981 0.33199 0.33302 0.33533 0.33705 0.34027 0.34176 0.34228 0.34297 0.34336 0.34395 0.34454 0.34599 0.34807 0.37217 RFO step: Lambda=-2.55633541D-08. 1 2 3 0.00195275 0.00000239 0.00000000 0.00000157 0.00000010 0.00000010 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 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 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 3.85976 2.80251 2.79489 2.79596 2.94744 2.95644 2.93404 2.92571 2.92734 2.09696 2.10042 2.09443 2.10859 2.93669 2.93377 2.92382 2.09842 2.09601 2.09262 2.12341 2.09377 2.09063 2.09312 2.09188 2.08513 2.09090 2.09333 2.92374 2.12256 2.09162 2.09194 2.08876 2.09207 2.93574 2.09221 2.09340 2.89424 2.09147 2.08943 2.08163 2.07825 2.02032 2.00839 1.97061 1.95074 1.88822 1.92562 1.88020 1.90779 1.91033 2.04869 1.87671 1.89301 1.90471 1.87938 1.85202 1.98772 1.89127 1.95065 1.87268 1.90347 1.85140 1.97169 1.94991 1.87067 1.89855 1.89322 1.87652 1.97952 1.88004 1.93304 1.89000 1.91569 1.86089 2.00562 1.94242 1.87993 1.89007 1.88059 1.85870 1.93371 1.94197 1.94205 1.87955 1.87928 1.88467 1.92813 1.93381 1.93636 1.90191 1.88058 1.88147 1.97327 1.94697 1.88105 1.90855 1.88300 1.86664 1.94755 1.93696 1.93109 1.88246 1.88151 1.88177 1.97992 1.88062 1.93271 1.89682 1.90391 1.86600 1.95846 1.91893 1.90282 1.91231 1.90257 1.86636 1.93724 1.82347 1.81597 1.96530 1.98250 1.92704 -1.66136 2.53937 0.50550 2.27161 0.18916 -1.84471 0.78030 -1.37581 2.87610 -3.13595 0.99114 -1.04014 -2.74421 1.37938 -0.66470 1.16651 -0.99309 -3.03717 -0.83684 -2.99077 1.29668 -2.90409 1.22516 -0.77057 1.28980 -0.86413 -2.85987 1.19835 -2.99187 -0.99370 -3.01281 -0.91984 1.07832 -0.93852 1.15445 -3.13057 -0.96698 1.12348 -3.05715 -3.07861 -0.98815 1.11440 1.13191 -3.06082 -0.95827 -1.11451 0.99500 3.08425 1.03733 -3.13635 -1.04710 3.09280 -1.08088 1.00838 1.23128 -2.96053 -0.93167 -2.91226 -0.82088 1.20797 -0.90924 1.18214 -3.07219 -1.52158 2.67590 0.65079 2.61416 0.52845 -1.49666 0.56277 -1.52293 2.73514 0.64783 2.83152 -1.44761 2.82353 -1.27596 0.72809 -1.42347 0.76022 2.76428 3.07703 -1.10609 0.98215 0.88855 2.98862 -1.20633 -1.15829 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0.00002 -0.00002 0.00004 0.00003 -0.00004 0.00005 -0.00002 -0.00007 0.00002 -0.00002 0.00004 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00012 0.00002 0.00009 0.00001 -0.00008 0.00010 -0.00013 0.00004 0.00007 -0.00006 0.00001 0.00009 -0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00008 0.00002 0.00016 0.00019 0.00131 0.00145 0.00147 -0.00014 -0.00008 -0.00005 -0.00151 -0.00145 -0.00143 -0.00311 -0.00317 -0.00316 -0.00186 -0.00191 -0.00190 0.00034 0.00037 0.00034 0.00028 0.00030 0.00028 0.00034 0.00037 0.00034 -0.00002 -0.00017 -0.00012 -0.00001 -0.00016 -0.00011 -0.00002 -0.00016 -0.00011 0.00026 0.00025 0.00025 0.00009 0.00007 0.00007 0.00014 0.00013 0.00013 -0.00001 0.00004 -0.00002 0.00013 0.00018 0.00013 0.00012 0.00017 0.00011 -0.00036 -0.00049 -0.00039 -0.00043 -0.00057 -0.00046 -0.00037 -0.00051 -0.00040 -0.00019 -0.00004 -0.00014 -0.00012 0.00003 -0.00007 -0.00006 0.00009 -0.00001 0.00028 0.00015 0.00027 0.00022 0.00009 0.00021 0.00026 0.00013 0.00025 -0.00007 -0.00007 -0.00005 -0.00003 -0.00004 -0.00002 -0.00017 -0.00017 -0.00015 -0.00063 -0.00058 -0.00076 -0.00060 -0.00055 -0.00073 -0.00056 -0.00051 -0.00069 -0.00069 -0.00054 -0.00071 -0.00074 -0.00059 -0.00076 -0.00066 -0.00051 -0.00068 0.00025 0.00029 0.00018 0.00016 0.00020 0.00009 0.00024 0.00028 0.00017 3.85979 2.80266 2.79498 2.79612 2.94743 2.95637 2.93405 2.92576 2.92729 2.09695 2.10041 2.09442 2.10862 2.93671 2.93372 2.92381 2.09843 2.09601 2.09260 2.12342 2.09374 2.09062 2.09311 2.09186 2.08511 2.09089 2.09333 2.92369 2.12259 2.09163 2.09194 2.08875 2.09206 2.93573 2.09222 2.09338 2.89427 2.09145 2.08942 2.08163 2.07824 2.02004 2.00788 1.97036 1.95093 1.88814 1.92556 1.88020 1.90773 1.91035 2.04870 1.87664 1.89302 1.90473 1.87936 1.85206 1.98772 1.89119 1.95064 1.87261 1.90359 1.85143 1.97171 1.94988 1.87060 1.89850 1.89335 1.87652 1.97943 1.88000 1.93311 1.88996 1.91572 1.86098 2.00567 1.94229 1.87987 1.89007 1.88067 1.85877 1.93370 1.94195 1.94204 1.87955 1.87931 1.88469 1.92811 1.93383 1.93634 1.90195 1.88060 1.88142 1.97332 1.94695 1.88097 1.90857 1.88298 1.86667 1.94751 1.93696 1.93110 1.88248 1.88152 1.88178 1.97980 1.88064 1.93279 1.89683 1.90383 1.86610 1.95833 1.91897 1.90289 1.91224 1.90258 1.86645 1.93720 1.82344 1.81595 1.96533 1.98247 1.92712 -1.66135 2.53954 0.50568 2.27292 0.19061 -1.84324 0.78016 -1.37589 2.87604 -3.13746 0.98969 -1.04157 -2.74732 1.37621 -0.66786 1.16466 -0.99500 -3.03906 -0.83650 -2.99041 1.29702 -2.90382 1.22547 -0.77029 1.29014 -0.86376 -2.85952 1.19833 -2.99204 -0.99382 -3.01282 -0.92000 1.07822 -0.93853 1.15428 -3.13068 -0.96671 1.12373 -3.05691 -3.07853 -0.98809 1.11447 1.13205 -3.06070 -0.95814 -1.11452 0.99504 3.08424 1.03746 -3.13617 -1.04697 3.09292 -1.08071 1.00849 1.23092 -2.96102 -0.93206 -2.91269 -0.82145 1.20751 -0.90961 1.18163 -3.07259 -1.52177 2.67586 0.65065 2.61404 0.52848 -1.49672 0.56272 -1.52284 2.73514 0.64810 2.83167 -1.44734 2.82374 -1.27587 0.72830 -1.42321 0.76036 2.76453 3.07696 -1.10616 0.98210 0.88852 2.98858 -1.20635 -1.15846 0.94160 3.02986 2.91911 0.81858 -1.21674 -1.18347 2.99919 0.96387 0.84080 -1.25973 2.98813 1.13042 -1.00241 -3.04338 -3.06143 1.08893 -0.95205 -1.03277 3.11759 1.07661 3.06474 1.02741 -1.17953 -1.08180 -3.11912 0.95712 0.95518 -1.08215 2.99410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.009294 0.001952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.962643e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 8 11 4 5 9 10 7 16 17 18 19 7 8 12 20 21 22 23 24 25 26 27 28 29 30 13 31 32 33 34 35 14 36 37 15 38 39 40 41 2.0425 1.483 1.479 1.4796 1.5597 1.5645 1.5526 1.5482 1.5491 1.1097 1.1115 1.1083 1.1158 1.554 1.5525 1.5472 1.1104 1.1092 1.1074 1.1237 1.108 1.1063 1.1076 1.107 1.1034 1.1065 1.1077 1.5472 1.1232 1.1068 1.107 1.1053 1.1071 1.5535 1.1071 1.1078 1.5316 1.1068 1.1057 1.1016 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 4 5 5 9 3 3 3 7 7 16 2 2 2 3 3 18 7 7 7 8 8 12 4 4 4 6 6 21 2 2 2 6 6 23 3 3 3 25 25 26 3 3 3 28 28 29 2 2 2 13 13 31 6 6 6 33 33 34 11 11 11 14 14 36 13 13 13 15 15 38 1 1 1 14 14 40 2 2 2 3 3 3 3 3 3 4 4 4 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 15 15 15 8 11 11 5 9 10 9 10 10 7 16 17 16 17 17 3 18 19 18 19 19 8 12 20 12 20 20 6 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 115.7559 115.0721 112.9078 111.7693 108.1871 110.3302 107.7273 109.3085 109.4539 117.3813 107.5276 108.4612 109.1317 107.6804 106.1127 113.8877 108.3616 111.7638 107.2969 109.0606 106.0777 112.9697 111.7216 107.1814 108.7788 108.4735 107.5167 113.4181 107.7186 110.7548 108.289 109.7609 106.6212 114.9138 111.2922 107.7122 108.293 107.7501 106.4958 110.7933 111.2665 111.2711 107.6901 107.6749 107.9837 110.474 110.799 110.9455 108.9715 107.749 107.8001 113.0602 111.5531 107.7759 109.3516 107.8879 106.9505 111.5865 110.9797 110.643 107.8572 107.8027 107.8177 113.4409 107.7517 110.7359 108.6797 109.0859 106.914 112.2117 109.9467 109.0238 109.567 109.009 106.9344 110.9957 104.477 104.0473 112.6033 113.5889 110.4113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 5 5 5 11 11 11 5 5 5 8 8 8 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 16 16 16 17 17 17 8 8 8 12 12 12 20 20 20 7 7 7 12 12 12 20 20 20 7 7 7 8 8 8 20 20 20 2 2 2 31 31 31 32 32 32 11 11 11 36 36 36 37 37 37 13 13 13 38 38 38 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 3 18 19 3 18 19 6 23 24 6 23 24 13 31 32 13 31 32 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 21 22 6 21 22 6 21 22 4 21 22 4 21 22 4 21 22 2 23 24 2 23 24 2 23 24 33 34 35 33 34 35 33 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 1 40 41 1 40 41 1 40 -95.1891 145.4953 28.9629 130.1537 10.8381 -105.6943 44.7077 -78.828 164.7882 -179.6765 56.7879 -59.5959 -157.2317 79.0324 -38.0847 66.8362 -56.8997 -174.0168 -47.9475 -171.3585 74.2942 -166.3922 70.1968 -44.1505 73.9001 -49.5109 -163.8582 68.6607 -171.4213 -56.9349 -172.6211 -52.7031 61.7833 -53.773 66.145 -179.3686 -55.4037 64.3706 -175.162 -176.3914 -56.6171 63.8503 64.8536 -175.3721 -54.9047 -63.8566 57.0094 176.7146 59.4346 -179.6995 -59.9942 177.2045 -61.9296 57.7757 70.5469 -169.6257 -53.381 -166.8604 -47.033 69.2117 -52.0956 67.7318 -176.0235 -87.1804 153.3177 37.2873 149.7801 30.2782 -85.7522 32.2444 -87.2575 156.7121 37.1177 162.2343 -82.942 161.7762 -73.1072 41.7165 -81.559 43.5576 158.3813 176.3008 -63.3742 56.2732 50.9103 171.2353 -69.1174 -66.3653 53.9598 173.6071 167.289 46.9347 -69.6704 -67.7731 171.8726 55.2675 48.2066 -72.1477 171.2472 64.808 -57.4025 -174.3322 -175.3648 62.4247 -54.505 -59.1359 178.6537 61.7239 175.5824 58.8499 -67.5924 -61.9916 -178.7242 54.8335 54.714 -62.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.04979999999983 AuxInfo=1/0/N:12,9,10,14,13,7,4,15,11,8,5,6,3,1,2/E:(2,3)/rA:41BrNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s2s6;s3;s3;s2;s6;s11;s13;s1s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.397257 0.000000 8.573063 2.512878 0.000000 9.537012 3.158373 1.549100 0.000000 7.347502 1.496390 1.561179 2.573192 0.000000 8.401778 2.548443 3.245127 2.550991 2.918952 0.000000 9.086628 2.886467 2.594710 1.532628 3.039936 1.541124 0.000000 6.854529 1.497510 3.397682 3.388568 2.504963 1.547390 2.565463 0.000000 9.490042 3.829987 1.547833 2.503024 2.500683 4.500135 3.904732 4.743446 0.000000 8.331413 2.887433 1.536083 2.536003 2.547740 4.111796 3.186418 4.005710 2.508465 0.000000 4.947477 1.501063 3.712549 4.612563 2.474573 3.860568 4.364298 2.462663 4.801085 3.830454 0.000000 9.014454 3.843398 4.733607 3.820019 4.429482 1.535588 2.534069 2.507221 5.977162 5.478089 4.963962 0.000000 4.297049 2.472624 4.700226 5.453989 3.766441 4.536699 4.906260 3.103729 5.951413 4.398822 1.539381 5.355707 0.000000 2.887253 3.848822 5.964674 6.882233 4.952082 6.010910 6.428126 4.522298 7.052603 5.572057 2.553010 6.789996 1.534289 0.000000 1.974233 4.539825 6.858994 7.693432 5.613990 6.436449 7.162566 4.890064 7.905154 6.735118 3.162913 7.049173 2.526372 1.520271 0.000000 10.376334 4.083926 2.173190 1.107563 3.519203 3.482263 2.161680 4.378667 2.785822 2.690136 5.507238 4.562268 6.218802 7.635287 8.566040 0.000000 10.070839 3.723255 2.183803 1.106937 2.901102 2.711791 2.168220 3.750290 2.621846 3.479369 5.135714 3.883767 6.153726 7.556813 8.216120 1.761042 0.000000 6.975558 2.146884 2.179532 3.504044 1.111477 4.000781 4.117142 3.375036 2.605173 2.858049 2.474283 5.487670 3.857034 4.760667 5.427238 4.328588 3.794598 0.000000 7.830092 2.179941 2.195145 2.743140 1.108914 2.739639 3.215744 2.600009 2.785406 3.502089 3.100449 4.175470 4.488255 5.651525 6.074080 3.785891 2.639144 1.772244 0.000000 8.827661 2.967061 3.245887 2.573360 2.834240 1.118659 2.173525 2.174910 4.187646 4.446504 4.219728 2.159015 5.183050 6.579290 6.897267 3.578466 2.281676 3.858250 2.252241 0.000000 10.046122 3.967941 3.513943 2.160434 4.112662 2.183405 1.106318 3.453607 4.662437 4.028190 5.425715 2.556484 5.857515 7.390354 8.108521 2.370725 2.573601 5.190227 4.182451 2.738038 0.000000 8.563789 2.693711 2.768917 2.175873 3.214306 2.183007 1.108652 2.620121 4.238560 2.804351 4.045435 3.043355 4.286242 5.799315 6.685627 2.588405 3.085482 4.184378 3.707189 3.052384 1.766949 0.000000 6.598374 2.181815 4.140397 4.195786 2.962328 2.175568 3.498187 1.111781 5.301441 4.913884 2.655204 2.832665 3.445236 4.646954 4.669272 5.252960 4.327481 3.661291 2.740665 2.395643 4.313343 3.705292 0.000000 6.560609 2.094678 4.145848 4.077044 3.408826 2.184369 2.969388 1.114458 5.601484 4.418664 2.732230 2.613867 2.771044 4.197855 4.598821 4.933197 4.595222 4.203731 3.677299 3.078940 3.701406 2.684490 1.785690 0.000000 10.417968 4.676453 2.193778 2.727895 3.475387 5.092309 4.220546 5.528034 1.094785 2.779208 5.729081 6.484459 6.754578 7.888453 8.835686 2.558882 2.878704 3.649162 3.775455 4.834585 4.784002 4.537106 6.184987 6.311114 0.000000 9.846767 4.180861 2.204667 2.782067 2.735224 4.500545 4.164595 4.871929 1.093353 3.479676 5.153635 5.922559 6.451296 7.555941 8.236006 3.215123 2.446144 2.882300 2.567697 3.927526 4.862638 4.728503 5.247430 5.852954 1.763652 0.000000 9.119133 4.082777 2.199010 3.476081 2.771700 5.260129 4.762688 5.222816 1.094208 2.739775 4.744328 6.780756 5.906362 6.813656 7.691769 3.765767 3.672173 2.415357 3.204440 4.982353 5.608355 4.940620 5.714070 6.051048 1.758282 1.766156 0.000000 7.845222 2.546985 2.177552 2.799605 2.806996 3.770739 2.876861 3.524506 3.475220 1.099550 3.482475 4.982303 3.724931 4.992177 6.194163 3.035568 3.849400 3.283189 3.786378 4.364685 3.709860 2.159630 4.533430 3.685706 3.790260 4.341689 3.758252 0.000000 9.327343 3.921635 2.191900 2.786185 3.513349 4.767211 3.573948 4.904841 2.769907 1.092405 4.913338 6.042053 5.384899 6.542384 7.764347 2.481623 3.725185 3.831140 4.356501 5.092234 4.182174 3.214336 5.860115 5.269840 2.592439 3.793971 3.081501 1.773698 0.000000 7.834092 3.152748 2.188572 3.499848 2.778853 4.894199 4.169689 4.506732 2.771404 1.093554 3.686990 6.305003 4.258253 5.189132 6.407543 3.712578 4.331607 2.653614 3.818041 5.173630 5.076666 3.747797 5.300109 4.912505 3.153938 3.772776 2.550993 1.759561 1.769838 0.000000 4.664529 2.190316 4.411435 5.209692 2.961390 4.091701 4.921968 2.650780 5.377760 4.790651 1.110358 5.055616 2.190222 2.845533 2.881784 6.201172 5.543357 2.920541 3.227564 4.285187 5.951077 4.777284 2.357055 3.008200 6.382764 5.529089 5.328026 4.506400 5.879234 4.667928 0.000000 4.994293 2.137127 3.676875 4.875844 2.537807 4.643073 4.943870 3.402628 4.496876 3.667230 1.112818 5.891682 2.173620 2.736865 3.499970 5.689708 5.402234 2.063910 3.290686 4.873366 6.040270 4.624095 3.610213 3.776306 5.433248 4.925098 4.197167 3.561189 4.734228 3.225614 1.781308 0.000000 8.754953 4.191857 5.414285 4.663990 4.827323 2.190854 3.498056 2.720061 6.601457 6.241176 5.076610 1.094800 5.493967 6.808931 6.827856 5.506316 4.607631 5.801472 4.433724 2.527814 3.629782 3.980625 2.607266 2.824215 7.220012 6.441313 7.336454 5.755523 6.908879 6.968868 4.932856 6.063668 0.000000 10.099575 4.697726 5.121427 3.945464 5.047460 2.183595 2.806636 3.473997 6.218987 5.955319 5.926038 1.095741 6.388581 7.846549 8.132212 4.531063 3.826231 6.136894 4.691352 2.479964 2.436888 3.518382 3.787096 3.674513 6.595075 6.077508 7.130248 5.562848 6.372249 6.871260 6.033809 6.788997 1.763301 0.000000 8.898457 4.082753 5.141492 4.267786 4.925329 2.192448 2.785555 2.817314 6.517660 5.599210 5.119720 1.095593 5.194216 6.619472 6.959234 4.878890 4.564799 5.964577 4.886733 3.090585 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4.842301 3.648630 4.969721 2.798360 1.106455 4.881361 6.141233 5.485435 6.520264 7.679144 2.435575 3.706427 3.793165 4.365201 5.150074 4.282592 3.350659 5.913050 5.381395 2.638445 3.835047 3.103421 1.798760 0.000000 7.778416 3.284916 2.202324 3.522957 2.789548 5.015376 4.291315 4.621376 2.767012 1.107740 3.717898 6.446158 4.481892 5.272011 6.320828 3.698161 4.339689 2.586879 3.811965 5.276383 5.213639 3.961328 5.394609 5.080979 3.172662 3.773259 2.522160 1.786003 1.789049 0.000000 4.806214 2.161413 4.403385 5.234401 2.952180 4.201363 4.986789 2.735568 5.369514 4.736577 1.123210 5.179615 2.192500 2.906899 2.866606 6.196995 5.612316 2.846721 3.265544 4.440457 6.029637 4.859001 2.517585 3.056848 6.384331 5.515173 5.310139 4.419423 5.838375 4.628330 0.000000 5.009283 2.100978 3.644647 4.817518 2.582451 4.653000 4.881000 3.398578 4.558618 3.498558 1.106838 5.884065 2.161213 2.723172 3.357373 5.573933 5.424744 2.135642 3.402052 4.978544 5.981995 4.551884 3.706829 3.708149 5.475030 5.027200 4.296039 3.270327 4.577987 3.113799 1.792093 0.000000 9.013368 4.170565 5.491158 4.744399 4.876332 2.208992 3.536783 2.708400 6.661409 6.338667 5.068933 1.107009 5.349932 6.766536 7.024173 5.599655 4.704839 5.842238 4.536908 2.558356 3.667165 3.974325 2.606798 2.738531 7.276193 6.464832 7.409534 5.863855 6.999843 7.093079 5.054968 6.073127 0.000000 10.345708 4.719993 5.222754 4.044601 5.119355 2.200058 2.855650 3.491564 6.296831 6.092947 5.942129 1.105326 6.304464 7.827715 8.329440 4.655167 3.918198 6.206352 4.808330 2.467000 2.468582 3.517663 3.796452 3.658223 6.663052 6.117801 7.223974 5.727056 6.498114 7.028875 6.166769 6.803135 1.788195 0.000000 9.095399 4.088653 5.201909 4.304166 4.959993 2.197099 2.794650 2.844026 6.565286 5.690849 5.082032 1.107074 5.048739 6.530689 7.148885 4.919247 4.606581 5.981291 4.977343 3.088029 2.739181 2.869677 3.377081 2.472578 7.009558 6.636046 7.350443 5.033658 6.194727 6.562172 5.433812 6.018344 1.788988 1.787799 0.000000 5.131864 2.660339 4.527442 5.112507 3.927493 4.466758 4.514492 3.290057 5.909045 3.958306 2.159645 5.236739 1.107148 2.177374 3.501533 5.695196 5.977841 4.123444 4.796430 5.285588 5.423032 3.726971 3.977618 2.812900 6.581142 6.514203 5.972770 3.050114 4.822421 4.031569 3.088861 2.547487 5.546556 6.229161 4.892781 0.000000 4.669564 2.879520 5.322130 5.730790 4.320758 4.271141 4.894707 2.859845 6.693522 5.214727 2.198772 4.724422 1.107777 2.183132 2.794123 6.525857 6.375626 4.607651 4.855903 5.033703 5.753701 4.354231 3.113306 2.188157 7.505188 7.046364 6.834485 4.399722 6.170258 5.362831 2.507745 3.087960 4.682143 5.818795 4.452935 1.779494 0.000000 3.129585 4.128018 5.873577 6.918523 5.007253 6.480524 6.679969 5.079554 6.879827 5.262121 2.826853 7.394486 2.193507 1.106761 2.169334 7.541358 7.680743 4.618028 5.842680 7.055496 7.697883 6.035464 5.374777 4.855112 7.676048 7.471205 6.537473 4.709772 6.186225 4.780707 3.273204 2.502746 7.502446 8.425204 7.213533 2.529136 3.100857 0.000000 3.051049 4.683214 6.765047 7.504454 5.904457 6.590999 6.899953 5.193509 7.997887 6.176446 3.529663 7.160280 2.180773 1.105678 2.161336 8.132419 8.298995 5.799316 6.669087 7.343440 7.795096 6.150276 5.485033 4.609377 8.760269 8.555506 7.847003 5.373008 7.054405 5.954989 3.908374 3.722315 7.188558 8.233241 6.772292 2.462876 2.516489 1.777731 0.000000 2.551496 4.796049 7.239431 7.935845 5.949602 6.471409 7.304407 4.943271 8.355501 7.180523 3.532298 6.909763 2.837685 2.203630 1.101553 8.812084 8.450580 5.834753 6.336386 6.985017 8.221987 6.880363 4.683419 4.544540 9.306494 8.605468 8.235272 6.543133 8.221144 7.002897 3.120285 4.034078 6.563506 8.007433 6.789486 3.822438 2.620283 3.106552 2.547358 0.000000 2.543954 4.355530 6.496399 7.479908 5.150794 6.474707 7.201316 4.939461 7.365374 6.475083 2.922007 7.271702 2.920168 2.214325 1.099761 8.359202 7.945349 4.735240 5.559212 6.798734 8.236370 6.874138 4.676712 4.905389 8.364787 7.608878 7.056721 6.077201 7.550399 6.083165 2.385774 3.004482 7.028418 8.324805 7.343679 3.925466 3.274188 2.525687 3.103252 1.807732 0.000000 0.8258558 0.1300942 0.1182901 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10011 NPrTT= 48273 LenC2= 9380 LenP2D= 30317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.16D-03 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -577.896923280663 -578.045250792086 -0.148327511423 -578.283733608399 -0.238482816313 -578.285337474348 -0.001603865949 -578.289977006937 -0.004639532589 -578.290108958551 -0.000131951614 -578.290118790199 -0.000009831648 -578.290119236697 -0.000000446498 -578.290119298528 -0.000000061831 -578.290119301254 -0.000000002725 -578.290119301675 -0.000000000422 -578.290119301706 -0.000000000030 -578.290119302 12 5.665762187933e+02 -3.455847735126e+03 1.250946302055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768996. IVT= 144695 IEndB= 144695 NGot= 939524096 MDV= 724999831 LenX= 724999831 LenY= 724958181 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.00336642e+00 3.67897221e-01 -2.22225269e-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 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016908833 -0.005286766 -0.001442401 0.009920367 -0.003971235 -0.025246949 -0.006643768 -0.008232890 -0.009885257 -0.003086802 -0.002728527 0.005275434 -0.003739185 -0.000227906 0.009401161 0.003094826 0.003884182 -0.001852793 -0.001763627 0.000964715 0.004173755 0.000184688 -0.003925484 0.012035219 0.000332614 0.000625697 0.003278825 0.005650420 0.007607466 0.002116096 -0.008653106 -0.000491275 0.015141973 -0.001187485 0.001293896 -0.003426889 -0.002178651 -0.001675631 0.003296487 0.003249788 -0.003976736 0.011599469 -0.010928125 0.007290011 -0.004963900 -0.000239658 -0.002749293 0.001194454 0.000350841 0.001199629 -0.002475532 0.000050991 0.002744731 0.003070193 -0.000686522 0.001510226 -0.002639023 0.001140303 0.001219994 0.005325443 -0.000950458 0.002016179 -0.001789384 -0.000457857 0.001084485 -0.001024729 0.002522531 -0.001062377 -0.005089719 -0.003427517 0.001227065 -0.003262499 -0.006643179 -0.001056665 0.004023762 -0.001910320 0.003619296 -0.008376967 0.005629579 -0.006441594 -0.000560986 0.001750647 0.001356725 0.001120680 -0.008455436 -0.003020124 0.002870026 0.004861388 -0.007334334 -0.001787714 -0.000489167 0.003287940 -0.004841958 -0.000874822 0.004106332 0.002553883 0.005198571 0.003775948 -0.005339239 -0.006329334 0.001525628 -0.000905591 0.002682872 0.000304749 0.006906477 -0.000095310 -0.001442844 -0.004184841 0.001785755 0.001341831 -0.001000657 -0.000194582 0.001756768 -0.001899902 0.001300425 0.001623717 -0.003223765 0.000612228 -0.000769721 0.001236712 0.001707247 -0.000973808 0.000600647 0.025246949 0.005144978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.297923336942 -578.297943232894 -0.000019895951 -578.297943167011 0.000000065882 -578.297943302981 -0.000000135970 -578.297943306705 -0.000000003724 -578.297943307405 -0.000000000700 -578.297943307405 0.000000000000 -578.297943307 7 5.662125599381e+02 -3.439992676031e+03 1.243188316942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768996. IVT= 144695 IEndB= 144695 NGot= 939524096 MDV= 724999831 LenX= 724999831 LenY= 724958181 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.983377 -9.950653 -9.922444 -9.913748 -9.913187 -9.910122 -9.903364 -9.901468 -9.899306 -9.883752 -9.882996 -9.882917 -9.878448 -9.869554 -0.835535 -0.755000 -0.737951 -0.720693 -0.706587 -0.648306 -0.639465 -0.620299 -0.607239 -0.590442 -0.561602 -0.548313 -0.520578 -0.489862 -0.469038 -0.438537 -0.434014 -0.423261 -0.406282 -0.398100 -0.393500 -0.385638 -0.372238 -0.367321 -0.360390 -0.355989 -0.350107 -0.341646 -0.338550 -0.329949 -0.322282 -0.319266 -0.308430 -0.304055 -0.301798 -0.298560 -0.283232 -0.280931 -0.273891 -0.266139 -0.264726 -0.256111 -0.235991 -0.235444 -0.155701 -0.051756 0.039773 0.042908 0.052800 0.069143 0.080008 0.085588 0.092254 0.099781 0.105582 0.108310 0.112663 0.114140 0.123537 0.130826 0.133266 0.137294 0.142114 0.145948 0.146734 0.150536 0.153274 0.159843 0.168123 0.169698 0.170713 0.176083 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-0.14790 0.00231 0.82877 -0.48056 0.35747 -0.06233 -0.52128 0.09519 0.12518 0.45815 0.07910 -0.22659 -0.08977 -0.07895 -0.08005 0.03279 0.11488 -0.07053 -0.03367 -0.00790 0.00390 0.00349 -0.00132 -0.00236 -0.01025 0.00727 -0.03978 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.21338 0.76712 1.00406 1.30058 1.34805 0.25404 0.51630 0.56417 0.02655 0.02836 0.02893 1.15930 0.83098 0.81826 0.76073 0.91305 0.90599 1.21498 0.07462 0.02751 0.39471 1.17442 0.81398 0.72926 0.47074 0.85127 0.85073 0.85099 -0.05192 -0.03128 -0.03486 1.17434 0.81413 0.72382 0.64595 0.87508 0.86423 0.90569 0.17714 0.07378 0.18822 1.17437 0.81411 0.73021 0.66351 0.86871 0.87594 0.87496 0.10109 0.14989 0.17715 1.17435 0.81409 0.72477 0.55027 0.85684 0.86115 0.88968 0.05383 -0.01887 0.11020 1.17430 0.81417 0.72157 0.65912 0.89885 0.87352 0.88273 0.13180 0.10112 0.16989 1.17436 0.81414 0.73148 0.64207 0.89848 0.79701 0.92755 0.11621 0.06983 0.21880 1.17427 0.81424 0.72377 0.71770 0.90429 0.89203 0.90201 0.22074 0.19550 0.20805 1.17426 0.81426 0.72443 0.70703 0.91279 0.91061 0.87902 0.21517 0.23287 0.17554 1.17436 0.81419 0.73335 0.62403 0.79925 0.91874 0.90322 0.04532 0.17051 0.15879 1.17426 0.81428 0.72352 0.71715 0.91777 0.86822 0.91480 0.24831 0.14902 0.23730 1.17430 0.81420 0.72497 0.62759 0.86005 0.90167 0.89298 0.07628 0.17182 0.15921 1.17430 0.81421 0.72488 0.62594 0.85833 0.92192 0.87806 0.07354 0.17028 0.10070 1.17450 0.81416 0.73201 0.80085 0.71669 0.92428 0.92998 0.13594 0.27032 0.18189 0.51459 0.28930 0.51423 0.29876 0.51645 0.28757 0.51462 0.29019 0.51858 0.28481 0.51452 0.30146 0.51266 0.27213 0.51249 0.31084 0.51856 0.27340 0.51059 0.27297 0.51125 0.28046 0.51099 0.28013 0.50922 0.25034 0.51158 0.28460 0.51154 0.29307 0.51277 0.30852 0.51673 0.28041 0.51116 0.27538 0.51156 0.26921 0.51063 0.27400 0.51032 0.26297 0.51501 0.27849 0.51164 0.26660 0.51182 0.25196 0.51108 0.21541 0.51315 0.19786 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 Br N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.051560 -0.100132 0.376675 -0.442377 -0.429924 -0.016300 -0.427051 -0.389933 -0.752602 -0.745967 -0.341755 -0.764644 -0.403062 -0.342150 -0.680619 0.196116 0.187001 0.195982 0.195186 0.196616 0.184013 0.215211 0.176671 0.208039 0.216439 0.208289 0.208881 0.240435 0.203816 0.195382 0.178716 0.202858 0.213461 0.219227 0.215375 0.226707 0.206498 0.221763 0.236218 0.273508 0.288992 0.00000 -1.10821334e+00 4.09928670e-01 -2.47128319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8168 1.0419 -0.6281 3.0683 -130.5340 -105.3843 -105.5336 4.6605 0.3845 0.1800 -16.7167 8.4330 8.2837 4.6605 0.3845 0.1800 -360.2321 28.1221 -6.0755 -56.7379 42.1145 -0.4375 -55.8121 11.9999 -2.5548 1.5700 -8380.9722 -1677.7109 -485.8284 407.0158 -100.0262 263.4659 16.2866 -95.2776 19.0742 -1492.8379 -1283.3536 -362.5183 -10.6385 -38.3179 88.5306 0 -578.2979433 8.401E-9 1.326E-5 -12.4284447,6.2697399,6.1587048,3.4649705,0.2858759,0.1338216 C01 [X(C13H26Br1N1)] -1.1082133 0.4099287 -0.2471283 @ 0.000029898 -0.000020885 0.000017085 0.000004803 0.000023133 0.000027894 0.000004978 0.000028694 -0.000053221 -0.000010744 -0.000002887 -0.000000630 -0.000013116 -0.000023698 0.000003572 0.000033651 -0.000013825 -0.000019615 0.000002825 -0.000008370 -0.000002954 -0.000023504 -0.000000918 0.000005100 -0.000011221 -0.000001691 -0.000004115 0.000004384 -0.000010986 0.000032497 0.000015835 -0.000000695 -0.000001445 0.000002643 0.000010038 0.000002765 -0.000019472 0.000006040 -0.000013448 0.000023089 -0.000027894 0.000030914 -0.000051993 0.000026392 -0.000021666 0.000003280 -0.000001374 -0.000002707 0.000000695 0.000009095 0.000002495 -0.000012282 0.000000623 -0.000003730 0.000010813 0.000001895 -0.000015292 -0.000010200 0.000000932 -0.000001239 -0.000005941 0.000006018 -0.000010845 -0.000003666 0.000008017 -0.000002698 0.000004636 0.000001970 0.000000322 0.000010514 -0.000002873 0.000006130 0.000002118 0.000003904 -0.000010313 0.000003709 0.000004803 -0.000000334 -0.000006193 0.000007515 -0.000001283 -0.000008338 0.000004621 -0.000008858 0.000001199 -0.000000266 -0.000009163 -0.000011385 0.000004227 0.000002494 0.000003777 -0.000009940 0.000003558 0.000004419 -0.000004245 0.000006199 0.000003864 -0.000002602 0.000000709 0.000009973 0.000001448 -0.000004363 -0.000000705 -0.000001447 -0.000005897 -0.000006824 0.000002690 0.000005905 0.000002915 0.000002096 0.000010289 -0.000001794 0.000003625 0.000002830 -0.000000149 -0.000002747 0.000001954 0.000010630 -0.000011063 0.000018142 0.000002881 -0.000009370 0.000012958 250.04979999999983 AuxInfo=1/0/N:12,9,10,14,13,7,4,15,11,8,5,6,3,1,2/E:(2,3)/rA:41BrNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s2s6;s3;s3;s2;s6;s11;s13;s1s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000179047 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H26BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.04979999999983 0 1 AuxInfo=1/0/N:12,9,10,14,13,7,4,15,11,8,5,6,3,1,2/E:(2,3)/rA:41BrNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s2s6;s3;s3;s2;s6;s11;s13;s1s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30022.inp" -scrdir="/scratch/" chk=000179047-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 000179047 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 79 14 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 78.9183361 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000548 0.000114 0.087973 0.026882 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.400867e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.2938236008 203 459 203 59 59 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 41 41 41 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 0 250.04979999999983 AuxInfo=1/0/N:12,9,10,14,13,7,4,15,11,8,5,6,3,1,2/E:(2,3)/rA:41BrNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s2s6;s3;s3;s2;s6;s11;s13;s1s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510335 0.000000 8.618510 2.554612 0.000000 9.606766 3.167654 1.559716 0.000000 7.440951 1.483024 1.564482 2.586557 0.000000 8.614701 2.555804 3.309667 2.593873 2.967728 0.000000 9.212778 2.919766 2.656084 1.549083 3.076008 1.554028 0.000000 7.070971 1.478993 3.432006 3.401103 2.508585 1.552486 2.590025 0.000000 9.547956 3.867984 1.552628 2.520926 2.517438 4.543451 3.951167 4.759062 0.000000 8.264388 2.966118 1.548216 2.551003 2.538970 4.203945 3.284594 4.077546 2.531559 0.000000 5.053661 1.479560 3.720427 4.591942 2.499620 3.875036 4.348230 2.465780 4.850769 3.792366 0.000000 9.250473 3.850437 4.815123 3.890748 4.484871 1.547221 2.566834 2.520042 6.038997 5.590135 4.963005 0.000000 4.393166 2.525105 4.788578 5.456186 3.837098 4.491527 4.880405 3.072321 6.087267 4.501858 1.547178 5.249347 0.000000 2.959586 3.899199 6.006141 6.863474 5.019609 6.021775 6.401742 4.558324 7.154773 5.556633 2.592199 6.756893 1.553525 0.000000 2.042495 4.559593 6.826091 7.703336 5.586027 6.583414 7.251802 5.035659 7.856434 6.642174 3.140597 7.240785 2.560869 1.531567 0.000000 10.376059 4.089779 2.169459 1.109663 3.520199 3.528065 2.181228 4.391750 2.809844 2.673215 5.453941 4.644531 6.197582 7.565018 8.531455 0.000000 10.213054 3.731181 2.183136 1.111496 2.933049 2.751531 2.163544 3.762363 2.607276 3.487140 5.160129 3.956432 6.176819 7.589162 8.271143 1.775210 0.000000 7.001013 2.112655 2.169582 3.516004 1.108327 4.044023 4.143211 3.363793 2.648012 2.791527 2.486110 5.534321 3.932261 4.823997 5.304149 4.321289 3.843341 0.000000 7.991429 2.161372 2.198367 2.798237 1.115817 2.832447 3.289604 2.623251 2.755424 3.505198 3.160759 4.281050 4.555990 5.751603 6.094753 3.834107 2.711558 1.777193 0.000000 9.103759 2.980170 3.307103 2.614141 2.911981 1.110439 2.160458 2.176190 4.224604 4.525660 4.293922 2.158981 5.188267 6.658136 7.070198 3.622388 2.325302 3.950472 2.381297 0.000000 10.203870 4.007904 3.562846 2.162343 4.136349 2.174178 1.109161 3.483116 4.681531 4.147311 5.419444 2.585505 5.844123 7.377158 8.240325 2.401968 2.517323 5.208475 4.229332 2.664781 0.000000 8.673954 2.796703 2.889443 2.200384 3.300158 2.192008 1.107365 2.679819 4.351974 2.976398 4.047207 3.030743 4.286033 5.770637 6.787711 2.591259 3.094478 4.252360 3.817371 3.055185 1.777402 0.000000 6.932629 2.158003 4.155689 4.203257 2.957456 2.183556 3.521521 1.123659 5.283584 4.971401 2.730660 2.855063 3.462623 4.774291 4.901582 5.264282 4.330107 3.651131 2.733761 2.390214 4.329528 3.769332 0.000000 6.750160 2.100507 4.204926 4.101338 3.416562 2.164862 3.003881 1.107975 5.644640 4.533382 2.690180 2.579892 2.682429 4.178649 4.759376 4.961493 4.610388 4.186516 3.697498 3.052268 3.761100 2.753877 1.788082 0.000000 10.467737 4.728989 2.203210 2.727744 3.497358 5.126077 4.256261 5.548844 1.106311 2.823850 5.777668 6.538790 6.897889 7.985942 8.798019 2.568202 2.825880 3.696714 3.756253 4.849232 4.790920 4.641527 6.172385 6.366461 0.000000 9.935185 4.173409 2.210206 2.810231 2.738957 4.506808 4.185584 4.840364 1.107629 3.507322 5.197331 5.947235 6.549681 7.656680 8.187684 3.273734 2.444329 2.939223 2.509102 3.929525 4.844407 4.810185 5.171233 5.841389 1.787590 0.000000 9.157942 4.143272 2.209771 3.502105 2.799566 5.324359 4.828050 5.259890 1.106975 2.750230 4.821390 6.859828 6.094949 6.958313 7.616449 3.784788 3.676841 2.465798 3.172928 5.045733 5.651182 5.080430 5.717961 6.117114 1.786888 1.791468 0.000000 7.724592 2.608704 2.193067 2.829519 2.775966 3.879258 3.003343 3.605605 3.499080 1.103403 3.368353 5.114997 3.748876 4.878069 6.078241 3.037694 3.879430 3.173590 3.793632 4.454968 3.882898 2.364912 4.605440 3.816545 3.840745 4.365139 3.764944 0.000000 9.248815 3.999214 2.199494 2.779710 3.513974 4.842300 3.648630 4.969720 2.798360 1.106454 4.881361 6.141232 5.485435 6.520264 7.679143 2.435575 3.706427 3.793164 4.365201 5.150074 4.282592 3.350658 5.913049 5.381394 2.638445 3.835047 3.103421 1.798760 0.000000 7.778416 3.284916 2.202325 3.522958 2.789548 5.015376 4.291315 4.621376 2.767013 1.107741 3.717899 6.446159 4.481892 5.272012 6.320828 3.698161 4.339690 2.586879 3.811966 5.276383 5.213639 3.961329 5.394609 5.080979 3.172662 3.773259 2.522160 1.786003 1.789049 0.000000 4.806214 2.161413 4.403385 5.234401 2.952180 4.201362 4.986789 2.735567 5.369514 4.736577 1.123210 5.179614 2.192500 2.906900 2.866607 6.196994 5.612316 2.846721 3.265544 4.440457 6.029636 4.859001 2.517584 3.056848 6.384331 5.515173 5.310139 4.419422 5.838375 4.628330 0.000000 5.009283 2.100978 3.644647 4.817519 2.582451 4.653000 4.881001 3.398577 4.558619 3.498559 1.106838 5.884065 2.161213 2.723173 3.357373 5.573934 5.424744 2.135643 3.402052 4.978545 5.981996 4.551884 3.706829 3.708149 5.475031 5.027199 4.296040 3.270327 4.577986 3.113799 1.792093 0.000000 9.013368 4.170565 5.491158 4.744399 4.876333 2.208993 3.536783 2.708401 6.661409 6.338667 5.068934 1.107009 5.349932 6.766536 7.024173 5.599655 4.704839 5.842238 4.536907 2.558356 3.667166 3.974325 2.606798 2.738531 7.276193 6.464832 7.409534 5.863855 6.999843 7.093080 5.054967 6.073127 0.000000 10.345708 4.719993 5.222753 4.044601 5.119355 2.200058 2.855650 3.491564 6.296831 6.092947 5.942130 1.105327 6.304464 7.827715 8.329440 4.655166 3.918198 6.206352 4.808330 2.467000 2.468582 3.517663 3.796452 3.658223 6.663052 6.117801 7.223974 5.727056 6.498114 7.028876 6.166769 6.803136 1.788196 0.000000 9.095398 4.088652 5.201909 4.304166 4.959993 2.197098 2.794650 2.844026 6.565286 5.690849 5.082032 1.107073 5.048739 6.530688 7.148885 4.919247 4.606581 5.981291 4.977342 3.088028 2.739182 2.869677 3.377080 2.472577 7.009557 6.636046 7.350443 5.033658 6.194727 6.562172 5.433811 6.018343 1.788988 1.787799 0.000000 5.131864 2.660339 4.527443 5.112507 3.927493 4.466758 4.514492 3.290057 5.909046 3.958307 2.159646 5.236739 1.107148 2.177374 3.501534 5.695196 5.977841 4.123445 4.796431 5.285588 5.423032 3.726971 3.977618 2.812900 6.581142 6.514203 5.972771 3.050113 4.822420 4.031570 3.088862 2.547487 5.546556 6.229161 4.892781 0.000000 4.669564 2.879520 5.322131 5.730791 4.320759 4.271141 4.894707 2.859845 6.693523 5.214728 2.198773 4.724422 1.107777 2.183132 2.794124 6.525857 6.375626 4.607651 4.855904 5.033703 5.753701 4.354232 3.113306 2.188157 7.505188 7.046364 6.834485 4.399722 6.170258 5.362831 2.507745 3.087960 4.682143 5.818795 4.452935 1.779494 0.000000 3.129584 4.128018 5.873578 6.918524 5.007253 6.480524 6.679970 5.079553 6.879827 5.262122 2.826853 7.394486 2.193508 1.106761 2.169335 7.541358 7.680743 4.618028 5.842681 7.055496 7.697883 6.035464 5.374777 4.855112 7.676048 7.471205 6.537473 4.709772 6.186224 4.780707 3.273204 2.502746 7.502446 8.425204 7.213533 2.529137 3.100857 0.000000 3.051049 4.683214 6.765048 7.504455 5.904458 6.590999 6.899954 5.193509 7.997888 6.176447 3.529663 7.160280 2.180773 1.105678 2.161336 8.132419 8.298995 5.799317 6.669087 7.343440 7.795097 6.150277 5.485033 4.609378 8.760269 8.555506 7.847004 5.373008 7.054404 5.954989 3.908375 3.722315 7.188558 8.233241 6.772292 2.462877 2.516489 1.777731 0.000000 2.551495 4.796049 7.239431 7.935846 5.949602 6.471409 7.304408 4.943271 8.355501 7.180523 3.532297 6.909762 2.837685 2.203630 1.101553 8.812083 8.450579 5.834753 6.336385 6.985016 8.221986 6.880363 4.683419 4.544540 9.306494 8.605467 8.235272 6.543132 8.221143 7.002897 3.120285 4.034077 6.563506 8.007433 6.789486 3.822438 2.620283 3.106552 2.547358 0.000000 2.543953 4.355529 6.496399 7.479908 5.150794 6.474706 7.201316 4.939460 7.365374 6.475083 2.922006 7.271701 2.920168 2.214325 1.099761 8.359202 7.945348 4.735240 5.559211 6.798734 8.236369 6.874137 4.676712 4.905389 8.364786 7.608877 7.056721 6.077200 7.550398 6.083165 2.385774 3.004481 7.028417 8.324805 7.343678 3.925466 3.274188 2.525686 3.103252 1.807731 0.000000 C13H26BrN 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 0 250.04979999999983 AuxInfo=1/0/N:12,9,10,14,13,7,4,15,11,8,5,6,3,1,2/E:(2,3)/rA:41BrNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s2s6;s3;s3;s2;s6;s11;s13;s1s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8258558 0.1300942 0.1182902 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= 10011 NPrTT= 48273 LenC2= 9380 LenP2D= 30317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.16D-03 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -577.922649222516 -578.062903857628 -0.140254635113 -578.287269866238 -0.224366008610 -578.292649230448 -0.005379364210 -578.297761071422 -0.005111840974 -578.297933779980 -0.000172708558 -578.297947362044 -0.000013582064 -578.297948266392 -0.000000904348 -578.297948394453 -0.000000128061 -578.297948401998 -0.000000007545 -578.297948402451 -0.000000000453 -578.297948402495 -0.000000000045 -578.297948402 12 5.662124950071e+02 -3.439992558648e+03 1.243188291638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769340. IVT= 145039 IEndB= 145039 NGot= 939524096 MDV= 724999487 LenX= 724999487 LenY= 724957837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523479 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218636306. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 8.50D-15 1.00D-09 XBig12= 2.30D+02 7.05D+00. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.50D-15 1.00D-09 XBig12= 2.19D+01 1.10D+00. 123 vectors produced by pass 2 Test12= 8.50D-15 1.00D-09 XBig12= 6.57D-02 4.79D-02. 123 vectors produced by pass 3 Test12= 8.50D-15 1.00D-09 XBig12= 1.02D-05 6.16D-04. 48 vectors produced by pass 4 Test12= 8.50D-15 1.00D-09 XBig12= 5.52D-10 2.54D-06. 3 vectors produced by pass 5 Test12= 8.50D-15 1.00D-09 XBig12= 1.93D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 546 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.395 -4.511 153.242 0.189 -0.849 128.090 307.106 -12.353 232.935 2.225 -1.848 220.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3049.100S Sun Oct 8 09:38:07 2017 -13.98338 -9.95065 -9.92246 -9.91376 -9.91317 -9.91012 -9.90335 -9.90147 -9.89932 -9.88375 -9.88301 -9.88293 -9.87844 -9.86955 -0.83554 -0.75500 -0.73795 -0.72070 -0.70658 -0.64831 -0.63947 -0.62030 -0.60724 -0.59044 -0.56160 -0.54831 -0.52058 -0.48986 -0.46904 -0.43854 -0.43401 -0.42326 -0.40628 -0.39810 -0.39349 -0.38564 -0.37224 -0.36732 -0.36039 -0.35599 -0.35011 -0.34165 -0.33855 -0.32994 -0.32228 -0.31927 -0.30843 -0.30406 -0.30180 -0.29856 -0.28323 -0.28093 -0.27389 -0.26614 -0.26473 -0.25611 -0.23598 -0.23544 -0.15570 -0.05175 0.03977 0.04288 0.05280 0.06914 0.08000 0.08558 0.09225 0.09979 0.10557 0.10831 0.11266 0.11414 0.12354 0.13082 0.13327 0.13729 0.14211 0.14595 0.14672 0.15053 0.15327 0.15985 0.16812 0.16969 0.17071 0.17608 0.18077 0.18185 0.18444 0.19533 0.20116 0.20484 0.21065 0.21184 0.21483 0.22183 0.22693 0.23109 0.23603 0.25360 0.26084 0.26365 0.27429 0.27997 0.28327 0.29186 0.29627 0.30584 0.31510 0.31726 0.32750 0.33288 0.34083 0.35145 0.35717 0.35972 0.37176 0.37688 0.38324 0.39345 0.39585 0.40566 0.41016 0.42119 0.42544 0.42939 0.44100 0.45791 0.46435 0.47119 0.47754 0.48747 0.49438 0.51189 0.52078 0.52422 0.53549 0.53592 0.56502 0.58187 0.61116 0.63987 0.66251 0.70729 0.73712 0.80194 0.83101 0.85209 0.85360 0.87007 0.89608 0.90155 0.92931 0.93787 0.94816 0.96312 0.98235 1.00538 1.02171 1.03185 1.03841 1.05620 1.06342 1.07070 1.07317 1.08324 1.10026 1.11032 1.12136 1.13034 1.13815 1.14913 1.17285 1.17952 1.19194 1.20318 1.21004 1.26937 1.27722 1.28861 1.30872 1.31902 1.34795 1.38671 1.44382 1.46413 1.49152 1.62908 6.46937 22.46493 22.49557 22.53785 22.56974 22.61094 22.63017 22.64342 22.65003 22.65304 22.67101 22.68608 22.70873 22.72356 31.57211 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 Br N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.051559 -0.100230 0.376511 -0.442248 -0.429267 -0.016385 -0.427329 -0.389895 -0.752703 -0.745856 -0.342044 -0.764732 -0.403064 -0.342255 -0.680520 0.196157 0.186988 0.195883 0.195008 0.196623 0.184041 0.215323 0.176685 0.208049 0.216422 0.208293 0.208892 0.240433 0.203811 0.195331 0.178820 0.202920 0.213485 0.219265 0.215402 0.226737 0.206541 0.221775 0.236232 0.273479 0.288982 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 Br N C C C C C C C C C C C C C -0.051559 -0.100230 0.376511 -0.059104 -0.038376 0.180239 -0.027966 -0.005161 -0.119096 -0.106282 0.039696 -0.116580 0.030214 0.115752 -0.118059 0.00000 -1.15126756e+00 2.92887082e-01 -2.15876868e-01 2.18395321e+02 -4.51135194e+00 1.53242435e+02 1.89068444e-01 -8.49152114e-01 1.28090172e+02 -13.3163 -6.4376 -0.0005 -0.0005 -0.0001 6.8105 18.2576 27.4611 49.7403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0641 26.5728 49.7222 73.9911 80.8235 87.3750 141.3212 167.4548 180.9265 193.0872 214.1334 219.5554 235.2348 243.5277 260.5837 268.2176 292.0412 329.3231 342.5090 351.6921 387.6938 409.6818 419.3979 446.1105 470.5200 537.2428 586.8708 621.6002 712.5897 748.8695 777.9667 789.1571 831.8741 854.1259 878.8297 901.0865 905.5204 916.0111 929.0767 931.6064 944.0884 952.5448 987.0892 995.9559 1033.6158 1051.2118 1069.7732 1075.1382 1079.3828 1085.0039 1113.8319 1120.3716 1146.8051 1154.6605 1187.6764 1190.7330 1212.2724 1215.9321 1239.7891 1248.3053 1268.6473 1272.8386 1279.9454 1290.5461 1306.7914 1314.6676 1321.1949 1327.1668 1329.5656 1335.4085 1346.6553 1354.9055 1364.7876 1379.3439 1380.2815 1390.6601 1394.1086 1449.7401 1450.5209 1454.8441 1458.8677 1463.5577 1466.2879 1470.4062 1473.6049 1474.3883 1476.2065 1477.3667 1477.9043 1485.7601 1492.8906 2812.2825 2818.7827 2896.8425 2945.2241 2955.7655 2960.2648 2965.9693 2967.4417 2974.1381 2979.9936 2995.8288 2997.5965 3000.5878 3006.9279 3015.7531 3032.6730 3045.7212 3052.9685 3053.4385 3054.9795 3058.3406 3060.3939 3063.4376 3070.7562 3084.4814 3140.1066 4.2591 3.3132 2.7235 3.7239 2.9657 2.7865 2.9221 2.6026 1.4164 1.8058 1.7506 2.2341 1.1880 1.1922 2.1745 2.7593 2.3107 2.6756 2.6302 3.0869 2.1490 2.4261 2.1896 2.3147 2.5455 2.6874 3.2200 2.9464 3.0169 1.2723 1.7493 1.4106 2.6945 2.2319 1.9658 1.6326 1.6728 2.0099 1.4420 1.6467 1.5765 1.6418 1.6430 1.4510 1.6103 2.4951 1.8283 2.6188 2.5196 1.9289 2.3890 1.6152 1.5716 1.9120 1.8712 2.0187 1.8234 1.4765 1.2556 2.0684 1.3730 1.3092 1.4562 1.2428 1.3789 1.2172 1.3170 1.4041 1.3734 1.3459 1.4408 1.4175 1.2223 1.2897 1.2866 1.2590 1.3124 1.1002 1.0647 1.0730 1.0794 1.0801 1.0623 1.0851 1.0700 1.0889 1.0572 1.0576 1.0579 1.0873 1.0611 1.0716 1.0696 1.0677 1.0612 1.0805 1.0360 1.0367 1.0379 1.0623 1.0623 1.0853 1.0628 1.0918 1.0955 1.0866 1.1001 1.0979 1.0611 1.0985 1.0986 1.0992 1.1007 1.0986 1.0993 1.0981 1.1105 0.0007 0.0014 0.0040 0.0120 0.0114 0.0125 0.0344 0.0430 0.0273 0.0397 0.0473 0.0635 0.0387 0.0417 0.0870 0.1170 0.1161 0.1710 0.1818 0.2250 0.1903 0.2399 0.2269 0.2714 0.3320 0.4570 0.6534 0.6708 0.9026 0.4204 0.6238 0.5176 1.0986 0.9593 0.8945 0.7810 0.8081 0.9936 0.7334 0.8420 0.8279 0.8777 0.9432 0.8480 1.0136 1.6245 1.2328 1.7835 1.7295 1.3379 1.7463 1.1946 1.2178 1.5019 1.5551 1.6864 1.5788 1.2862 1.1371 1.8990 1.3019 1.2497 1.4055 1.2195 1.3873 1.2395 1.3544 1.4571 1.4304 1.4141 1.5394 1.5332 1.3414 1.4457 1.4443 1.4346 1.5029 1.3623 1.3199 1.3380 1.3535 1.3631 1.3456 1.3823 1.3690 1.3946 1.3574 1.3600 1.3614 1.4142 1.3934 4.9933 5.0071 5.2791 5.4234 5.5615 5.3488 5.3734 5.3848 5.5361 5.5583 5.7390 5.6267 5.7919 5.8361 5.8224 5.9610 6.0005 5.8271 6.0345 6.0409 6.0576 6.0739 6.0746 6.1073 6.1556 6.4516 0.2650 0.1736 0.8900 0.3525 1.1898 0.0736 0.5077 0.5155 0.4256 2.7891 0.1480 0.8910 0.1475 0.4365 0.0779 1.7360 0.3075 0.9628 4.9858 3.1979 1.5460 4.4789 3.4552 0.5082 4.0934 4.9553 17.9948 30.4213 1.3335 12.3907 2.5383 1.3724 10.8322 0.6916 2.2790 8.0909 12.8894 5.9006 3.9488 1.8635 2.5730 1.4990 9.3365 8.2038 2.3975 0.8725 42.2714 5.7988 7.7195 3.1993 54.0176 31.4189 2.4590 11.3200 9.0469 2.4779 1.3051 24.2059 28.4287 5.9085 7.8344 1.6334 0.3100 1.1011 1.2758 3.0449 6.3854 3.6400 2.8906 9.8957 6.2314 6.6629 23.9883 12.1982 11.8825 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