Gaussian 09 GINC-KIMIK2077 CBGUSER 000188235 EM64L-G09RevD.01 25-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 472.0481999999997 0 1 AuxInfo=1/0/N:23,26,19,22,21,25,15,20,10,24,27,11,17,9,14,13,18,8,12,16,1,2,6,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,26.2,27.1/rA:41BrBrO1N2NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s8;s9;s4;s6s11;s12;s6s9;s3s5s12;s14;s7s17;s11;s7s14;s13;s17;s19;s1s21s23;s18;s22;s2s25s26;s8;s10;s10;s15;s5;s6;s19;s20;s21;s7;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12272.inp" -scrdir="/scratch/" chk=000188235.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 000188235 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 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 17 17 18 19 19 20 21 21 22 22 23 23 25 25 26 26 24 27 16 8 12 10 16 32 13 15 33 18 20 37 9 10 28 11 15 29 30 13 19 14 16 21 17 20 31 18 22 25 23 34 35 24 36 26 38 24 39 27 40 27 41 1.9166 1.9177 1.221 1.4778 1.2947 1.4791 1.3892 1.0172 1.4043 1.4085 1.002 1.4103 1.3969 1.003 1.4941 1.5565 1.1298 1.4442 1.387 1.1112 1.1161 1.4383 1.4068 1.4538 1.5349 1.4096 1.4485 1.3973 1.0796 1.4365 1.4067 1.4075 1.3854 1.0882 1.0879 1.3819 1.087 1.3863 1.0929 1.416 1.0905 1.3832 1.0866 1.4145 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 16 13 13 15 18 18 20 4 4 4 9 9 10 8 8 11 5 5 5 8 8 29 9 9 13 4 4 14 6 6 11 12 12 17 6 6 9 3 3 5 14 14 18 7 7 17 11 11 23 7 7 14 13 13 24 17 17 26 19 19 24 1 1 21 18 18 27 22 22 27 2 2 25 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 12 16 32 32 15 33 33 20 37 37 9 10 28 10 28 28 11 15 15 8 29 30 29 30 30 13 19 19 14 16 16 11 21 21 17 20 20 9 31 31 5 12 12 18 22 22 17 25 25 23 34 34 14 35 35 24 36 36 26 38 38 24 39 39 21 23 23 27 40 40 27 41 41 25 26 26 120.5937 122.0752 118.1032 119.5985 108.4122 125.7536 125.8179 108.629 125.4183 125.947 109.5893 112.7013 107.1118 108.9803 108.8511 109.5317 124.8337 127.4425 107.7238 110.3383 109.9421 109.8303 110.0757 109.9143 106.6726 106.7433 134.1558 119.1004 120.9516 122.8133 116.2341 107.7022 130.1871 122.1105 126.4876 126.2768 107.2355 109.4173 121.9225 128.6567 119.4598 125.2667 115.245 106.882 134.1039 119.0124 107.6001 130.0374 122.3625 119.1157 120.0899 120.7931 109.6506 122.3524 127.9944 116.17 121.2093 122.6206 119.0406 119.5329 121.4238 120.2702 120.1689 119.5606 118.736 118.0327 123.2312 116.0364 121.3339 122.6296 120.3428 120.04 119.6165 118.6602 118.1383 123.2014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 16 16 16 32 32 32 10 10 32 32 15 15 33 33 13 13 33 33 20 20 37 37 18 18 37 37 4 4 10 10 28 28 4 4 4 9 9 9 28 28 28 8 8 15 15 8 8 11 11 9 9 19 19 9 9 13 13 4 4 16 16 4 4 14 14 6 6 11 11 12 12 20 20 12 12 17 17 14 14 22 22 14 14 18 18 7 7 17 17 11 11 34 34 13 13 36 36 17 17 38 38 19 19 39 39 18 18 40 40 22 22 41 41 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 8 8 8 12 12 10 10 10 10 10 10 16 16 16 16 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 21 21 21 21 17 17 17 17 20 20 20 20 18 18 18 18 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 9 10 28 14 16 8 29 30 8 29 30 3 12 3 12 11 21 11 21 9 31 9 31 17 25 17 25 14 35 14 35 11 15 11 15 11 15 5 29 30 5 29 30 5 29 30 13 19 13 19 6 31 6 31 6 21 6 21 23 34 23 34 17 20 17 20 3 5 3 5 24 36 24 36 18 22 18 22 7 35 7 35 7 25 7 25 26 38 26 38 27 40 27 40 24 39 24 39 1 23 1 23 27 41 27 41 1 21 1 21 2 26 2 26 2 25 2 25 -152.0501 -30.5103 90.0191 -179.6835 -0.0793 -34.4055 -156.0013 86.9155 151.0468 29.4509 -87.6323 -176.1865 5.6532 -1.718 -179.8783 -0.0813 -179.917 -178.68 1.4843 0.278 -179.101 178.8755 -0.5035 0.0057 179.9696 -179.1712 0.7927 0.3276 -179.1279 179.4991 0.0436 -160.6593 19.3184 75.5894 -104.4328 -43.8181 136.1596 45.6853 167.2019 -75.5857 167.5698 -70.9135 46.2989 -73.4465 48.0701 165.2825 -179.7158 0.5605 0.3027 -179.421 179.6596 -1.0154 -0.3596 178.9654 -0.1344 179.7175 179.6388 -0.5094 -179.8706 0.5456 0.4322 -179.1516 -1.8771 177.9638 178.4937 -1.6654 -163.8461 14.192 15.7755 -166.1864 -179.9765 -0.0855 0.2083 -179.9007 -179.6195 0.8802 0.5148 -178.9855 179.6107 -0.973 -0.5232 178.8931 -0.3201 179.7126 179.2696 -0.6977 -179.9563 0.6286 0.5905 -178.8247 -179.679 0.2183 0.2803 -179.8225 -0.0828 -179.8941 179.498 -0.3133 -179.8909 0.161 0.2198 -179.7283 -0.1077 -179.8027 179.296 -0.399 179.822 -0.2296 -0.3656 179.5828 -179.8581 0.2317 0.2461 -179.664 179.7636 -0.3258 -0.5401 179.3705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17766 NPrTT= 90679 LenC2= 14848 LenP2D= 46264. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.52D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00495 0.00795 0.00888 0.01080 0.01322 0.01368 0.01381 0.01586 0.01606 0.01622 0.01640 0.01669 0.01702 0.01704 0.01742 0.01758 0.01768 0.01867 0.01948 0.01977 0.02009 0.02020 0.02049 0.02057 0.02101 0.02103 0.02140 0.02145 0.02157 0.02160 0.02197 0.02205 0.03203 0.03938 0.04460 0.04808 0.05297 0.06004 0.07920 0.08710 0.10080 0.14241 0.15821 0.15929 0.15994 0.15997 0.15998 0.15999 0.16000 0.16004 0.16009 0.16023 0.16361 0.17439 0.17838 0.20038 0.20661 0.22339 0.22419 0.22525 0.22818 0.23125 0.23557 0.24392 0.24590 0.24696 0.24723 0.24834 0.24985 0.24999 0.25003 0.25223 0.25534 0.26288 0.27714 0.30722 0.31326 0.31995 0.32431 0.33198 0.34465 0.34630 0.34758 0.34798 0.34965 0.35043 0.35176 0.35253 0.35335 0.35461 0.36073 0.36658 0.37151 0.37456 0.41369 0.41625 0.41788 0.41955 0.42261 0.42717 0.43123 0.43247 0.43937 0.44095 0.44592 0.45033 0.45434 0.46637 0.46975 0.47178 0.47273 0.47741 0.47917 0.49511 0.52878 0.64065 0.83358 RFO step: Lambda=-1.63703755D-06. 1 2 3 0.00141684 0.00000465 0.00000000 0.00000209 0.00000130 0.00000130 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 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 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 3.72005 3.72066 2.40308 2.81729 2.50334 2.78792 2.60884 1.93345 2.64141 2.65196 1.92254 2.65523 2.62513 1.92373 2.85221 2.92955 2.10494 2.74378 2.63177 2.08521 2.09660 2.72451 2.68359 2.75958 2.90490 2.66940 2.76319 2.66051 2.05398 2.71507 2.67936 2.66582 2.66150 2.07077 2.05340 2.65515 2.06641 2.66540 2.06375 2.68718 2.06599 2.65743 2.06628 2.68280 2.06650 2.06928 2.13758 2.10798 2.02944 1.90666 2.19106 2.18524 1.91509 2.18849 2.17951 1.92153 1.93542 1.88011 1.94103 1.90330 1.88070 2.21064 2.20586 1.86608 1.89054 1.91036 1.94258 1.93265 1.90373 1.88435 1.87092 2.34191 2.07027 2.08056 2.13897 2.06361 1.86989 2.27106 2.14222 2.21068 2.21335 1.85899 1.91123 2.12887 2.24297 2.12559 2.16421 1.99321 1.86935 2.34406 2.06967 1.87125 2.26165 2.15028 2.08712 2.11395 2.08205 1.91009 2.13902 2.23371 2.02992 2.13508 2.11818 2.08258 2.08318 2.11732 2.09026 2.10405 2.08887 2.06986 2.06677 2.14655 2.02498 2.13783 2.12037 2.09472 2.09994 2.08850 2.06867 2.07042 2.14408 -2.78741 -0.63180 1.42226 -3.12972 0.00078 -0.69786 -2.80669 1.39494 2.58609 0.47726 -1.60430 -3.06174 0.09942 -0.05651 3.10465 -0.00089 3.13550 -3.12072 0.01566 0.00130 -3.12545 3.12123 -0.00552 0.00053 3.13787 -3.12686 0.01048 0.00114 -3.11383 3.12862 0.01365 -2.87127 0.31257 1.25957 -1.83977 -0.81202 2.37183 0.93845 3.03339 -1.17850 3.08282 -1.10542 0.96587 -1.11525 0.97969 3.05098 -3.10545 0.05136 0.00060 -3.12578 3.10502 -0.05267 -0.00115 3.12435 0.00017 -3.13669 3.12934 -0.00753 3.13047 0.00084 0.00543 -3.12419 0.02618 -3.09374 -3.10480 0.05846 -2.82159 0.29994 0.30901 -2.85264 -3.13282 0.00688 0.00286 -3.14063 -3.12093 0.03728 0.00258 -3.12240 3.12117 -0.04889 -0.00230 3.11083 -0.00191 -3.13959 3.12614 -0.01154 3.13233 0.00590 0.00882 -3.11761 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-0.00232 0.00071 -0.00351 -0.00048 -0.00030 -0.00069 0.00020 -0.00018 0.00074 0.00081 0.00007 0.00013 -0.00027 -0.00007 0.00021 0.00041 0.00003 0.00003 -0.00003 -0.00004 0.00009 0.00002 0.00014 0.00006 0.00001 -0.00001 -0.00006 -0.00008 -0.00012 -0.00005 -0.00011 -0.00004 0.00007 -0.00013 -0.00013 -0.00033 -0.00017 0.00003 -0.00016 0.00004 3.71987 3.72050 2.40249 2.81768 2.50302 2.78765 2.60907 1.93334 2.64139 2.65191 1.92268 2.65517 2.62512 1.92386 2.85187 2.92941 2.10470 2.74391 2.63175 2.08529 2.09656 2.72443 2.68381 2.76004 2.90541 2.66941 2.76313 2.66063 2.05404 2.71504 2.67952 2.66581 2.66145 2.07085 2.05335 2.65525 2.06656 2.66538 2.06379 2.68739 2.06607 2.65749 2.06645 2.68308 2.06657 2.06901 2.13780 2.10757 2.03005 1.90661 2.19105 2.18532 1.91504 2.18839 2.17964 1.92121 1.93508 1.87987 1.94120 1.90349 1.88127 2.21047 2.20607 1.86606 1.89045 1.90978 1.94264 1.93302 1.90413 1.88420 1.87084 2.34193 2.07033 2.08001 2.13915 2.06391 1.87000 2.27105 2.14213 2.21042 2.21374 1.85889 1.91127 2.12898 2.24283 2.12574 2.16480 1.99244 1.86942 2.34395 2.06972 1.87127 2.26173 2.15017 2.08710 2.11375 2.08228 1.91014 2.13880 2.23396 2.03010 2.13468 2.11840 2.08258 2.08317 2.11733 2.09031 2.10404 2.08883 2.07002 2.06679 2.14638 2.02519 2.13746 2.12052 2.09474 2.09998 2.08845 2.06883 2.07045 2.14389 -2.78709 -0.63172 1.42268 -3.12639 -0.00121 -0.69767 -2.80655 1.39559 2.58241 0.47353 -1.60751 -3.06491 0.09748 -0.05606 3.10634 -0.00081 3.13566 -3.12112 0.01535 0.00131 -3.12602 3.12170 -0.00563 -0.00136 3.13641 -3.12758 0.01019 0.00458 -3.11324 3.13089 0.01307 -2.87217 0.31070 1.25922 -1.84109 -0.81329 2.36958 0.93932 3.03372 -1.17789 3.08316 -1.10563 0.96595 -1.11423 0.98017 3.05175 -3.10613 0.05048 0.00074 -3.12584 3.10573 -0.05132 -0.00125 3.12489 0.00004 -3.13689 3.12937 -0.00756 3.13069 0.00113 0.00544 -3.12412 0.02493 -3.09642 -3.10096 0.06088 -2.81735 0.30291 0.30797 -2.85495 -3.13288 0.00677 0.00288 -3.14064 -3.11981 0.03777 0.00488 -3.12072 3.11885 -0.04818 -0.00581 3.11035 -0.00221 -3.14028 3.12635 -0.01172 3.13307 0.00671 0.00889 -3.11748 -3.13260 0.00534 0.00462 -3.14062 0.00093 -3.13736 3.13071 -0.00757 -3.13931 0.00390 0.00420 -3.13577 0.00031 -3.13502 3.12636 -0.00896 3.13732 -0.00590 -0.00756 3.13241 3.14148 0.00521 0.00350 -3.13277 3.13915 -0.00777 -0.00867 3.12760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000053 0.007761 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.134766e-06 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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 17 17 18 19 19 20 21 21 22 22 23 23 25 25 26 26 24 27 16 8 12 10 16 32 13 15 33 18 20 37 9 10 28 11 15 29 30 13 19 14 16 21 17 20 31 18 22 25 23 34 35 24 36 26 38 24 39 27 40 27 41 1.9686 1.9689 1.2717 1.4908 1.3247 1.4753 1.3805 1.0231 1.3978 1.4034 1.0174 1.4051 1.3892 1.018 1.5093 1.5503 1.1139 1.4519 1.3927 1.1034 1.1095 1.4417 1.4201 1.4603 1.5372 1.4126 1.4622 1.4079 1.0869 1.4368 1.4179 1.4107 1.4084 1.0958 1.0866 1.405 1.0935 1.4105 1.0921 1.422 1.0933 1.4063 1.0934 1.4197 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 10 10 16 13 13 15 18 18 20 4 4 4 9 9 10 8 8 11 5 5 5 8 8 29 9 9 13 4 4 14 6 6 11 12 12 17 6 6 9 3 3 5 14 14 18 7 7 17 11 11 23 7 7 14 13 13 24 17 17 26 19 19 24 1 1 21 18 18 27 22 22 27 2 2 25 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 12 16 32 32 15 33 33 20 37 37 9 10 28 10 28 28 11 15 15 8 29 30 29 30 30 13 19 19 14 16 16 11 21 21 17 20 20 9 31 31 5 12 12 18 22 22 17 25 25 23 34 34 14 35 35 24 36 36 26 38 38 24 39 39 21 23 23 27 40 40 27 41 41 25 26 26 118.5611 122.4742 120.7782 116.2782 109.2438 125.5385 125.2049 109.7266 125.3915 124.8765 110.0957 110.8914 107.7226 111.2126 109.051 107.7563 126.6604 126.3866 106.9185 108.3199 109.4553 111.3014 110.7327 109.0759 107.9653 107.1956 134.1815 118.6177 119.2071 122.5537 118.2363 107.1369 130.1221 122.7403 126.6626 126.8158 106.5125 109.5052 121.9755 128.5129 121.7873 124.0 114.2025 107.1059 134.3048 118.5831 107.2146 129.5829 123.2021 119.583 121.1206 119.2929 109.4401 122.5571 127.9824 116.3058 122.3312 121.363 119.3228 119.3577 121.3137 119.763 120.5533 119.6834 118.5942 118.4173 122.9884 116.0227 122.4886 121.4884 120.0188 120.3179 119.6623 118.5261 118.6264 122.8468 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 16 16 16 32 32 32 10 10 32 32 15 15 33 33 13 13 33 33 20 20 37 37 18 18 37 37 4 4 10 10 28 28 4 4 4 9 9 9 28 28 28 8 8 15 15 8 8 11 11 9 9 19 19 9 9 13 13 4 4 16 16 4 4 14 14 6 6 11 11 12 12 20 20 12 12 17 17 14 14 22 22 14 14 18 18 7 7 17 17 11 11 34 34 13 13 36 36 17 17 38 38 19 19 39 39 18 18 40 40 22 22 41 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 8 8 8 12 12 10 10 10 10 10 10 16 16 16 16 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 21 21 21 21 17 17 17 17 20 20 20 20 18 18 18 18 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 9 10 28 14 16 8 29 30 8 29 30 3 12 3 12 11 21 11 21 9 31 9 31 17 25 17 25 14 35 14 35 11 15 11 15 11 15 5 29 30 5 29 30 5 29 30 13 19 13 19 6 31 6 31 6 21 6 21 23 34 23 34 17 20 17 20 3 5 3 5 24 36 24 36 18 22 18 22 7 35 7 35 7 25 7 25 26 38 26 38 27 40 27 40 24 39 24 39 1 23 1 23 27 41 27 41 1 21 1 21 2 26 2 26 2 25 2 -159.7068 -36.1994 81.4896 -179.3198 0.0448 -39.9842 -160.8114 79.9242 148.1719 27.3448 -91.9196 -175.4249 5.6962 -3.2378 177.8833 -0.0507 179.6511 -178.8044 0.8974 0.0743 -179.0752 178.8331 -0.3164 0.0301 179.7867 -179.1559 0.6007 0.0656 -178.4092 179.2567 0.7818 -164.5118 17.909 72.1681 -105.411 -46.5251 135.8957 53.769 173.8006 -67.5233 176.6327 -63.3357 55.3404 -63.8994 56.1322 174.8083 -177.929 2.9429 0.0342 -179.0939 177.9043 -3.0177 -0.0661 179.0119 0.01 -179.7189 179.2977 -0.4312 179.3626 0.0482 0.3114 -179.003 1.5001 -177.2585 -177.8919 3.3495 -161.6654 17.1852 17.7051 -163.4444 -179.4974 0.3941 0.1638 -179.9447 -178.8158 2.136 0.1476 -178.9005 178.8297 -2.8013 -0.1317 178.2373 -0.1096 -179.8854 179.1147 -0.6611 179.4693 0.338 0.5053 -178.626 -179.4693 0.3098 0.2528 -179.9681 0.0512 -179.7587 179.3782 -0.4317 -179.8746 0.2228 0.2327 -179.6699 0.0171 -179.6229 179.1309 -0.5092 179.762 -0.3353 -0.4264 179.4763 179.9894 0.3059 0.2079 -179.4755 179.8701 -0.4468 -0.4875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 472.0481999999997 AuxInfo=1/0/N:23,26,19,22,21,25,15,20,10,24,27,11,17,9,14,13,18,8,12,16,1,2,6,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,26.2,27.1/rA:41BrBrO1N2NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s8;s9;s4;s6s11;s12;s6s9;s3s5s12;s14;s7s17;s11;s7s14;s13;s17;s19;s1s21s23;s18;s22;s2s25s26;s8;s10;s10;s15;s5;s6;s19;s20;s21;s7;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.957254 0.000000 11.105962 8.966319 0.000000 8.477254 7.276901 3.593613 0.000000 8.994391 9.703192 2.255982 2.848660 0.000000 5.401858 8.935534 7.514483 4.248176 5.885254 0.000000 13.105811 5.404729 4.126853 4.662081 5.698828 8.350654 0.000000 7.253774 8.644761 4.076003 1.477817 2.492169 3.736441 6.045577 0.000000 6.110636 8.801775 5.479689 2.428339 3.779254 2.281806 7.015708 1.494093 0.000000 7.600799 9.702322 3.614151 2.526291 1.479118 4.535651 6.427777 1.556519 2.483511 0.000000 4.699563 10.019946 6.603829 3.792078 4.674182 2.295453 8.430498 2.604459 1.444234 3.268867 0.000000 9.630792 7.250835 2.451729 1.294684 2.470755 5.432686 3.691283 2.409914 3.598921 2.835507 4.938675 0.000000 4.151290 10.072321 7.752456 4.681710 5.882201 1.404320 9.145508 3.759529 2.313288 4.441657 1.438284 5.887635 0.000000 10.861504 6.115938 2.915680 2.392879 3.759643 6.309929 2.283947 3.762200 4.773559 4.256837 6.172593 1.453809 6.970797 0.000000 6.427934 8.086142 6.174618 2.877905 4.713666 1.408480 6.988259 2.583805 1.387040 3.503340 2.286779 4.036053 2.281537 4.911893 0.000000 9.959572 8.626923 1.221040 2.487118 1.389237 6.303195 4.346394 2.878621 4.261243 2.510009 5.408145 1.534874 6.534738 2.538138 4.975769 0.000000 11.119888 4.700641 4.359961 2.981774 5.041044 6.267002 2.297267 4.459490 5.144721 5.264910 6.546289 2.591585 7.116818 1.448527 4.959978 3.926753 0.000000 12.552925 4.149405 4.921224 4.355441 6.066966 7.629281 1.410283 5.827203 6.566979 6.497230 7.976749 3.731319 8.531179 2.317365 6.342009 4.809848 1.436467 0.000000 4.175335 11.194418 6.997067 4.662554 4.958920 3.617901 9.307396 3.284819 2.625905 3.665632 1.406759 5.690009 2.452687 7.026204 3.678763 5.882379 7.552482 8.970952 0.000000 12.152050 6.425473 2.752160 3.699059 4.335087 7.648857 1.396880 4.953130 6.070718 5.171621 7.453532 2.543589 8.301014 1.397284 6.246549 2.969827 2.291300 2.280079 8.230398 0.000000 2.851292 11.267711 9.037104 6.055913 7.067813 2.552242 10.550195 5.043678 3.663304 5.607704 2.492209 7.260055 1.409628 8.369379 3.665347 7.829278 8.503408 9.917899 2.871978 9.698340 0.000000 10.446588 4.177581 5.464521 3.106530 5.692969 5.502216 3.620150 4.471380 4.781517 5.563905 6.096797 3.295928 6.449010 2.629340 4.350550 4.803676 1.406731 2.449984 7.209585 3.683972 7.781191 0.000000 2.868726 12.255707 8.358970 5.998915 6.276922 4.163426 10.657200 4.651464 3.817864 4.968250 2.407283 7.060496 2.780771 8.378730 4.625374 7.252709 8.836986 10.266077 1.385427 9.602255 2.461597 8.389630 0.000000 1.916631 12.269216 9.256995 6.564164 7.187994 3.729277 11.194159 5.352615 4.195782 5.775425 2.783711 7.718756 2.369585 8.947035 4.596375 8.092018 9.233023 10.667067 2.429465 10.236735 1.381898 8.617377 1.416016 0.000000 13.307639 2.852175 6.327613 5.460835 7.414329 8.262945 2.554166 6.935427 7.497277 7.731798 8.874632 5.022077 9.271516 3.666786 7.089516 6.190625 2.491776 1.407498 9.942290 3.659853 10.620353 2.872462 11.180529 11.463855 0.000000 11.308938 2.869948 6.723128 4.475836 7.072411 6.310117 4.165372 5.796617 5.949994 6.924632 7.190306 4.659692 7.360762 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AuxInfo=1/0/N:23,26,19,22,21,25,15,20,10,24,27,11,17,9,14,13,18,8,12,16,1,2,6,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,26.2,27.1/rA:41BrBrO1N2NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s8;s9;s4;s6s11;s12;s6s9;s3s5s12;s14;s7s17;s11;s7s14;s13;s17;s19;s1s21s23;s18;s22;s2s25s26;s8;s10;s10;s15;s5;s6;s19;s20;s21;s7;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.202444 0.000000 11.237282 9.104527 0.000000 8.620968 7.349807 3.655300 0.000000 9.073702 9.790639 2.317875 2.841773 0.000000 5.461952 9.032905 7.658201 4.262245 5.939634 0.000000 13.260534 5.461609 4.207704 4.665999 5.724004 8.417505 0.000000 7.384900 8.735378 4.104380 1.490843 2.453073 3.746680 6.056524 0.000000 6.202193 8.913492 5.572068 2.459053 3.798660 2.283435 7.069836 1.509324 0.000000 7.745068 9.747457 3.671440 2.504839 1.475303 4.580443 6.396554 1.550252 2.524794 0.000000 4.783629 10.165688 6.673849 3.847488 4.677840 2.284737 8.497287 2.646343 1.451948 3.322842 0.000000 9.784404 7.356303 2.483206 1.324712 2.451308 5.517436 3.698874 2.421961 3.666165 2.810344 5.009561 0.000000 4.220022 10.207387 7.862953 4.728093 5.917515 1.397776 9.219801 3.797462 2.329061 4.502317 1.441750 5.973597 0.000000 11.021300 6.210966 2.970062 2.403184 3.762072 6.390665 2.283359 3.773592 4.836120 4.227743 6.245286 1.460307 7.055876 0.000000 6.500169 8.168939 6.331840 2.887825 4.781267 1.403357 7.054814 2.590662 1.392673 3.549094 2.285736 4.127839 2.283904 4.994273 0.000000 10.062468 8.752409 1.271654 2.511840 1.380540 6.393641 4.404751 2.864665 4.311475 2.503900 5.441364 1.537205 6.601149 2.572850 5.080801 0.000000 11.286908 4.783694 4.421697 2.980019 5.046941 6.328295 2.287670 4.470632 5.196964 5.234172 6.619733 2.611617 7.194946 1.462218 5.014474 3.968927 0.000000 12.718916 4.216510 4.996410 4.358189 6.085699 7.690405 1.405085 5.841290 6.620260 6.466375 8.049819 3.751550 8.607862 2.331999 6.397447 4.865839 1.436753 0.000000 4.251722 11.380701 7.025760 4.746194 4.935706 3.617766 9.388299 3.348850 2.645532 3.728839 1.420094 5.761086 2.461014 7.106492 3.692017 5.887176 7.646360 9.065465 0.000000 12.324426 6.499340 2.843381 3.730373 4.374999 7.745702 1.389160 4.985936 6.151172 5.164425 7.541392 2.564886 8.400428 1.407879 6.346973 3.040596 2.300094 2.285100 8.324771 0.000000 2.914956 11.414045 9.142100 6.112281 7.103560 2.548325 10.629408 5.093170 3.684393 5.679338 2.505385 7.349205 1.412586 8.458946 3.668888 7.892772 8.589080 10.001645 2.886500 9.801522 0.000000 10.617977 4.256261 5.526036 3.101226 5.697586 5.543705 3.619229 4.484000 4.823780 5.540575 6.170151 3.328447 6.520632 2.654160 4.376307 4.844863 1.417854 2.454344 7.312759 3.705160 7.863354 0.000000 2.926026 12.471546 8.409390 6.104575 6.280466 4.182471 10.763333 4.737859 3.861986 5.057329 2.444399 7.156806 2.806253 8.484897 4.658919 7.281796 8.958062 10.387410 1.408407 9.721167 2.484331 8.521084 0.000000 1.968565 12.465177 9.340270 6.654449 7.213951 3.747182 11.296459 5.428591 4.236308 5.863714 2.815385 7.819852 2.393467 9.054231 4.623964 8.144395 9.347557 10.780691 2.448279 10.356603 1.405047 8.737078 1.421996 0.000000 13.490663 2.915226 6.402689 5.470386 7.437647 8.327485 2.547613 6.959035 7.556915 7.706845 8.959562 5.052480 9.357474 3.689411 7.143358 6.250973 2.504805 1.410691 10.054435 3.663887 10.715426 2.888344 11.321331 11.594369 0.000000 11.496728 2.927512 6.809767 4.493073 7.102351 6.353976 4.180671 5.831194 6.005549 6.921498 7.279796 4.716128 7.442110 3.870046 5.362815 6.214009 2.441004 2.796197 8.474213 4.665473 8.714735 1.410470 9.604054 9.687568 2.481677 0.000000 12.887503 1.968888 7.156807 5.476856 7.835324 7.697528 3.748344 6.908576 7.248323 7.858625 8.577791 5.397976 8.797858 4.245054 6.656086 6.783639 2.815084 2.389199 9.748226 4.626385 10.093528 2.451215 10.925672 11.057224 1.406251 1.419677 0.000000 7.358917 9.146431 4.189932 2.115273 2.705427 4.370743 6.424556 1.113888 2.148567 2.167319 2.878245 2.860380 4.178658 4.184391 3.368360 3.098074 4.911597 6.251346 3.197248 5.333349 5.343245 4.937047 4.580840 5.459881 7.372179 6.262603 7.332052 0.000000 7.081254 10.762900 4.424974 3.460672 2.116254 4.766448 7.464323 2.198184 2.815441 1.103444 3.108936 3.852163 4.368366 5.293008 3.997345 3.377168 6.294962 7.546240 3.125041 6.204885 5.349102 6.530017 4.354740 5.297141 8.781612 7.899701 8.892622 2.484195 0.000000 7.912576 9.625577 4.114351 2.810382 2.143986 4.377278 6.410735 2.181388 2.729051 1.109474 3.591045 3.104588 4.501901 4.351608 3.381276 2.977572 5.262837 6.447622 4.225874 5.256662 5.693726 5.545955 5.453258 6.054075 7.639388 6.868961 7.777779 3.084529 1.789898 0.000000 7.530124 7.208146 6.192671 2.726229 4.964552 2.183189 6.313623 2.987676 2.237432 3.927392 3.350459 3.841866 3.313101 4.428795 1.086921 5.003691 4.246661 5.563809 4.737771 5.756714 4.654945 3.546342 5.743785 5.685105 6.223942 4.461346 5.714014 3.856866 4.599573 3.624111 0.000000 9.451485 10.717410 2.509343 3.861927 1.023136 6.761430 6.372899 3.364176 4.636537 2.183606 5.335416 3.383509 6.614852 4.590383 5.682052 2.050218 5.946406 6.887649 5.379218 4.990970 7.706158 6.679462 6.645825 7.675878 8.269087 8.079134 8.753696 3.476335 2.414584 2.769692 5.923875 0.000000 5.756944 8.944987 8.471484 5.015118 6.837386 1.017367 8.865049 4.676554 3.259269 5.496610 3.269751 6.245795 2.154518 6.972873 2.156530 7.219133 6.740142 8.034557 4.546725 8.315448 2.910413 5.828806 4.941018 4.264585 8.529023 6.448137 7.782165 5.334268 5.725035 5.183267 2.567065 7.675292 0.000000 5.091806 11.577937 6.405922 4.635340 4.363557 4.481420 9.138749 3.186293 3.000138 3.390132 2.196821 5.470420 3.467323 6.871085 4.269868 5.366534 7.574465 8.954870 1.095807 7.993695 3.982033 7.415066 2.166712 3.438215 10.034687 8.657483 9.859174 2.782983 2.667890 4.114519 5.228079 4.686147 5.459918 0.000000 12.691122 7.529181 2.253629 4.267045 4.183603 8.366792 2.176031 5.316918 6.610816 5.223116 7.937858 2.968594 8.906839 2.246289 6.967082 2.868030 3.363066 3.317140 8.588197 1.086613 10.285687 4.749342 9.993847 10.734720 4.651306 5.749670 5.687708 5.600192 6.190951 5.360403 6.477976 4.595650 9.002821 8.146222 0.000000 3.022682 11.627877 10.052291 6.889162 8.050397 2.901781 11.269403 5.996747 4.526896 6.606853 3.503984 8.148769 2.200758 9.169024 4.224334 8.789632 9.172190 10.554246 3.979926 10.525267 1.093496 8.339208 3.474985 2.183843 11.164357 9.059883 10.444202 6.317866 6.337752 6.511220 5.084627 8.681748 2.877694 5.075351 11.068037 0.000000 14.263580 5.750447 4.766954 5.658598 6.498338 9.417454 1.017992 7.022085 8.068351 7.274387 9.493544 4.631339 10.226973 3.260386 8.056903 5.162843 3.271933 2.160415 10.361493 2.140870 11.637605 4.546787 11.744061 12.297841 2.904987 4.935773 4.261172 7.368013 8.330117 7.272995 7.300503 7.055899 9.849057 10.077569 2.557308 12.275866 0.000000 9.535117 5.114150 5.550530 2.499101 5.299221 4.532604 4.460259 3.700572 3.848538 4.913886 5.142656 3.146806 5.465228 2.976094 3.388936 4.672137 2.172841 3.445560 6.306134 4.257145 6.796231 1.092091 7.476876 7.663102 3.980301 2.187055 3.449930 4.158873 5.821786 4.966054 2.662035 6.314447 4.874850 6.477378 5.211769 7.289486 5.439550 0.000000 3.003689 13.421224 8.887693 6.902290 6.770646 5.275023 11.518696 5.486005 4.799064 5.675838 3.440994 7.869638 3.899123 9.238461 5.701234 7.837527 9.797953 11.215905 2.178146 10.422328 3.460330 9.428461 1.093275 2.181067 12.194436 10.542256 11.846399 5.185258 4.843641 6.163297 6.780293 7.002795 6.028867 2.500364 10.617779 4.359133 12.481446 8.399772 0.000000 14.580682 3.024657 7.030060 6.482051 8.272752 9.398732 2.897776 7.972815 8.620672 8.643602 10.032375 5.951429 10.440052 4.528636 8.214432 7.031040 3.502629 2.200609 11.114287 4.211410 11.800611 3.981727 12.394020 12.681030 1.093430 3.473366 2.186190 8.372981 9.727770 8.559677 7.281392 9.047803 9.580122 11.064510 5.073061 12.241860 2.867461 5.073673 13.257427 0.000000 11.205100 3.006563 7.697940 5.017213 7.766673 6.139160 5.273406 6.210289 6.137963 7.413679 7.286958 5.470236 7.266025 4.806637 5.348582 7.000001 3.436860 3.889379 8.517127 5.708858 8.445249 2.177723 9.537631 9.484514 3.458582 1.093544 2.178974 6.624698 8.323472 7.352219 4.486439 8.770453 6.102135 8.813931 6.787131 8.684390 6.023874 2.530111 10.502845 4.359016 0.000000 0.2079261 0.0419273 0.0352697 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= 288 288 288 288 288 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 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= 17766 NPrTT= 90679 LenC2= 14797 LenP2D= 45988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.96D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1089.76514885892 -1089.73862453474 0.026524324180 -1090.01392729502 -0.275302760278 -1090.05611978619 -0.042192491172 -1090.13350334879 -0.077383562605 -1090.13711181971 -0.003608470915 -1090.13801758139 -0.000905761684 -1090.13826166344 -0.000244082051 -1090.13831515906 -0.000053495620 -1090.13831778242 -0.000002623356 -1090.13831796105 -0.000000178634 -1090.13831800388 -0.000000042824 -1090.13831800830 -0.000000004424 -1090.13831800849 -0.000000000189 -1090.13831800854 -0.000000000049 -1090.13831800850 0.000000000040 -1090.13831801 16 1.068010424462e+03 -6.828693107256e+03 2.519813788767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292232 IEndB= 292232 NGot= 402653184 MDV= 402467893 LenX= 402467893 LenY= 402377452 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. -2.76208112e-01 7.49511392e-01 -9.18287006e-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 35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018321631 -0.004785605 0.001344532 -0.010193347 -0.015862783 -0.000432325 -0.053824681 0.046636301 0.009373719 0.014779230 -0.020927954 0.002600572 0.010200666 -0.019824337 0.002580054 0.001592554 0.018109482 0.012852840 0.021196904 -0.010210412 0.002136769 -0.002124329 0.007856232 0.004584527 0.003426279 -0.003246409 0.005583776 0.001342461 0.004328294 -0.004128809 -0.006509402 -0.009384547 -0.009706764 -0.013839914 0.021937807 -0.004725348 -0.003288853 -0.002523013 -0.003390597 0.004463849 -0.000341984 0.001848562 0.005523495 -0.003190163 -0.001531573 0.053720067 -0.026145656 -0.006765709 -0.007701133 0.005767093 -0.000775207 0.000967330 0.003673173 -0.000016365 -0.010784606 0.005368982 0.000881445 -0.013947485 0.005067899 -0.002753619 -0.014629577 -0.008314001 -0.009512838 0.014510668 0.006913397 0.000795985 0.013265576 0.002011742 0.005326482 0.002712683 0.008273966 0.006644327 -0.005620068 0.018032684 -0.001038310 -0.003517045 -0.013749667 0.000109427 0.008699095 -0.007032751 0.000956676 -0.001976382 0.000407146 -0.009611764 -0.003984564 -0.000993366 -0.000245319 -0.000183911 -0.002495725 0.004266347 -0.004780369 -0.001606483 -0.001784520 -0.005550088 0.005438986 0.000572901 0.000148115 -0.011466773 -0.007929644 0.000290798 0.004456942 0.003327448 -0.000599816 -0.001592631 0.000250470 0.003209221 -0.003356272 -0.001619170 -0.012164839 0.005793242 -0.001109634 -0.000468739 0.000503256 0.000300636 0.002075116 0.000505672 0.000967432 -0.004921639 -0.001509843 -0.000381399 0.000165047 -0.002521921 0.000153990 0.053824681 0.011310272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.15070165611 -1090.15080884112 -0.000107185009 -1090.15079766476 0.000011176357 -1090.15081016693 -0.000012502172 -1090.15081046820 -0.000000301265 -1090.15081052038 -0.000000052179 -1090.15081052404 -0.000000003664 -1090.15081052432 -0.000000000281 -1090.15081052447 -0.000000000151 -1090.15081052443 0.000000000043 -1090.15081052 10 1.067198291882e+03 -6.793543176552e+03 2.502654921429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292232 IEndB= 292232 NGot= 402653184 MDV= 402467893 LenX= 402467893 LenY= 402377452 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 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 -18.747005 -14.064856 -14.057194 -14.042567 -14.004796 -10.015748 -9.966621 -9.962956 -9.962927 -9.957375 -9.956654 -9.955922 -9.955761 -9.950565 -9.942903 -9.926421 -9.926013 -9.921018 -9.919542 -9.919227 -9.918857 -9.917774 -9.915198 -9.912715 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0.937898 0.948485 0.965950 0.969255 0.974106 0.980995 0.994397 0.997040 1.014948 1.021383 1.042350 1.063547 1.076546 1.100353 1.107669 1.118234 1.134813 1.161509 1.173975 1.182685 1.193372 1.229183 1.232571 1.246759 1.283841 1.293642 1.301033 1.332573 1.371480 1.408267 1.420307 1.436005 1.472042 1.479894 1.597458 1.691791 7.519623 7.572684 22.267314 22.327906 22.472077 22.494420 22.523044 22.555606 22.562888 22.564298 22.570694 22.575211 22.613548 22.634170 22.655793 22.670618 22.693276 22.698254 22.737835 22.753954 22.792451 22.796667 31.465044 31.487599 31.489868 31.575809 41.553312 29.117540 22.044902 22.045266 22.045259 22.045418 15.956328 15.953660 15.957656 15.957777 15.953692 15.957744 15.953923 15.957273 15.954613 15.955075 15.954174 15.954221 15.954586 15.952515 15.952885 15.952092 15.955245 15.954986 15.953177 15.954360 2.411841 1.833960 1.817331 1.967876 2.048072 1.356726 1.353269 1.468647 1.147068 1.103145 1.433281 1.624642 1.668754 1.654804 1.577153 1.616854 1.606007 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1.865304 1.403324 1.566077 1.462035 2.073608 1.817606 1.881628 1.520944 1.540610 1.707233 1.687654 2.092747 1.873473 1.926535 1.983714 1.917511 1.820501 1.892677 1.825143 1.819678 1.764104 1.904516 1.968590 1.664337 1.642048 1.682565 1.572207 1.918165 1.845729 1.813280 1.976711 1.768515 2.188750 1.796067 1.976637 1.694623 2.033281 1.361781 1.598715 2.073252 2.331906 1.854213 2.244400 1.759463 1.958559 2.188889 1.936603 2.419057 1.982322 2.224806 2.470201 2.336615 2.415309 2.984942 2.268618 2.482247 2.280485 2.867645 2.727469 2.416199 2.470016 2.322313 2.621789 2.468825 2.303255 2.446334 2.515844 2.149359 2.464396 2.103025 2.571321 2.660526 2.139693 2.630419 2.895281 2.386187 2.572008 2.669234 2.442473 2.507178 2.547025 2.768676 2.851087 2.823379 2.737410 2.995605 2.881242 2.927769 2.954233 2.911318 2.889510 2.857766 2.938461 2.860769 2.802834 2.864750 2.820537 2.715394 2.842543 2.785962 2.805624 2.718342 2.797168 2.645803 2.971136 2.886156 2.977690 2.711757 2.849252 2.870025 2.938357 2.909452 3.227478 3.329998 3.103938 3.267781 3.796997 3.725373 3.929525 5.171001 3.372920 3.383276 57.406851 57.407947 57.406870 57.404474 57.397552 57.401515 57.398423 57.403229 57.408944 57.405770 57.402245 57.402800 57.396948 57.400473 57.398392 57.399065 57.391339 57.392753 57.383519 57.382599 80.073051 80.071835 80.071822 80.067790 105.843904 1.067198291882D+03 PT5655.200S 2017-10-25T22:52:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Br Br O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.006208 0.003511 -0.251981 -0.035339 -0.371115 -0.416008 -0.412057 -0.293389 0.381985 -0.435696 0.110618 -0.132854 0.238569 0.275951 -0.414532 0.149176 0.133021 0.209090 -0.405945 -0.353674 -0.307421 -0.355300 -0.214935 -0.208082 -0.308492 -0.216481 -0.206794 0.253850 0.234899 0.242383 0.290466 0.324396 0.308702 0.240925 0.319044 0.258304 0.313500 0.294173 0.245856 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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 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|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|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 -18.74701 -14.06486 -14.05719 -14.04257 -14.00480 -10.01575 -9.96662 -9.96296 -9.96293 -9.95737 -9.95665 -9.95592 -9.95576 -9.95056 -9.94290 -9.92642 -9.92601 -9.92102 -9.91954 -9.91923 -9.91886 -9.91777 -9.91520 -9.91271 -9.91145 -0.96051 -0.91834 -0.91189 -0.88085 -0.83816 -0.79455 -0.79433 -0.75753 -0.74798 -0.73817 -0.72284 -0.69731 -0.68665 -0.68468 -0.66072 -0.65527 -0.62266 -0.60505 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21370 0.78328 0.95968 1.34016 1.36063 0.20291 0.52645 0.55571 0.01037 0.02720 0.02489 1.21374 0.78332 1.23965 1.06430 1.35664 0.43465 0.28928 0.56174 0.02492 0.01541 0.02248 1.13251 0.85921 0.96973 0.87001 1.16769 1.17330 1.03755 0.35204 0.33687 0.38382 1.15981 0.83017 0.88181 0.80768 0.90840 1.13335 0.84952 -0.04082 0.27824 0.26628 1.15916 0.83115 0.82421 0.71314 0.97508 0.98084 1.15530 0.09346 0.18618 0.43240 1.15912 0.83116 0.82528 0.72718 0.97683 1.03932 1.10687 0.13109 0.24370 0.37282 1.15913 0.83113 0.82790 0.72841 1.00319 0.97698 1.14023 0.16446 0.12407 0.45414 1.17431 0.81399 0.72645 0.65396 0.81473 0.87349 0.92806 0.04803 0.03968 0.19921 1.17426 0.81393 0.74250 0.40168 0.88860 0.88372 0.85518 -0.18134 -0.06176 0.12334 1.17433 0.81418 0.73345 0.65159 0.87108 0.83003 0.93090 0.14370 0.10531 0.18981 1.17428 0.81381 0.74661 0.49310 0.90968 0.87656 0.84576 -0.06919 -0.01896 0.12032 1.17443 0.81376 0.76588 0.47864 0.91935 0.87871 0.76117 -0.05543 0.14904 0.20052 1.17432 0.81394 0.75942 0.30609 0.88660 0.87580 0.83280 -0.08058 0.03714 0.14526 1.17424 0.81384 0.74174 0.46924 0.90178 0.89199 0.84760 -0.14930 -0.21291 0.24564 1.17436 0.81407 0.75191 0.55696 0.88002 0.85771 0.85274 0.15920 0.14401 0.22144 1.17453 0.81394 0.78840 0.24434 0.84171 0.90313 0.74381 0.03817 0.15115 0.16364 1.17430 0.81379 0.74877 0.47443 0.89072 0.92386 0.80997 -0.10394 -0.07678 0.21673 1.17432 0.81391 0.75913 0.32045 0.93174 0.83064 0.83190 -0.05808 -0.03728 0.20903 1.17436 0.81402 0.74897 0.55925 0.90689 0.88966 0.82136 0.07926 0.20838 0.20627 1.17440 0.81400 0.75978 0.56916 0.83124 0.96770 0.77639 0.09313 0.15250 0.21806 1.17429 0.81409 0.74495 0.53993 0.89511 0.90354 0.84515 -0.00330 0.19718 0.20050 1.17438 0.81396 0.75443 0.56552 0.96124 0.90182 0.74772 0.20122 0.00590 0.23026 1.17437 0.81410 0.75152 0.52410 0.92028 0.86773 0.83095 0.04868 0.08243 0.20135 1.17452 0.81402 0.74711 0.66113 0.75441 0.89868 0.86757 -0.02038 0.10219 0.19625 1.17429 0.81409 0.74498 0.53930 0.94174 0.89240 0.81069 0.18904 -0.02945 0.23597 1.17437 0.81408 0.75108 0.53252 0.88762 0.94650 0.78430 -0.05087 0.14232 0.23773 1.17453 0.81401 0.74807 0.66430 0.88457 0.80378 0.83094 0.02541 -0.02329 0.27045 0.50935 0.23254 0.51380 0.24215 0.51061 0.24323 0.51062 0.20105 0.48936 0.18116 0.49248 0.19417 0.51558 0.24923 0.50281 0.18164 0.51138 0.23310 0.49157 0.18964 0.50892 0.19924 0.51274 0.24182 0.51132 0.23206 0.51275 0.24236 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 Br O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.004982 -0.006130 -0.282729 -0.074451 -0.350929 -0.413348 -0.409636 -0.271920 0.359891 -0.444393 0.108034 -0.086080 0.249217 0.276141 -0.412420 0.137187 0.128137 0.224237 -0.408419 -0.356363 -0.311465 -0.356445 -0.215500 -0.195502 -0.313056 -0.219649 -0.192766 0.258118 0.244053 0.246156 0.288335 0.329479 0.313353 0.235194 0.315548 0.255521 0.318788 0.291841 0.245443 0.256627 0.244884 0.00000 -3.39420603e-01 7.32591770e-01 -1.02001961e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8627 1.8621 -2.5926 3.3066 -181.8800 -170.1836 -175.9401 -8.0964 0.4062 3.9444 -5.8788 5.8177 0.0611 -8.0964 0.4062 3.9444 -420.7147 127.3844 11.1001 82.0195 185.6353 -19.6107 -3.2114 47.2621 -30.9574 46.3002 -20541.6061 -4906.3908 -437.5821 -943.0546 -147.0416 -439.6731 -162.4730 -277.6258 -123.1035 -4258.8445 -3541.7584 -891.0997 63.7595 -121.9518 -178.0270 0 -1090.1508105 7.4E-9 1.024E-4 -4.3707346,4.3252916,0.045443,-6.0194548,0.3020219,2.9325585 C01 [X(C20H14Br2N4O1)] -0.3394206 0.7325918 -1.0200196 @ -0.000002669 0.000010445 -0.000000362 0.000010701 0.000002071 -0.000000816 0.000166551 -0.000063816 0.000006412 -0.000272607 -0.000090196 -0.000004181 -0.000041388 -0.000281526 -0.000057286 -0.000006779 0.000121782 0.000107259 0.000153064 -0.000077808 -0.000161418 0.000146673 0.000246728 0.000199568 -0.000114523 0.000047177 -0.000022845 -0.000110176 -0.000031128 -0.000006874 0.000007503 -0.000080560 -0.000049076 0.000387845 -0.000093589 -0.000468692 -0.000032520 0.000005185 -0.000021854 -0.000015002 -0.000105899 -0.000075141 0.000103700 -0.000075318 0.000021516 -0.000137592 0.000387812 0.000134027 -0.000077503 0.000061661 0.000121190 -0.000029949 0.000037453 0.000026433 0.000066038 0.000039753 0.000023165 -0.000127574 -0.000009623 0.000308311 -0.000071354 0.000043178 0.000016193 0.000042279 -0.000029669 0.000012075 -0.000027886 0.000051087 0.000020245 0.000059207 -0.000033212 -0.000009257 0.000086766 0.000055651 0.000023985 0.000082236 -0.000001979 0.000003150 -0.000084150 -0.000038044 0.000007288 -0.000016434 -0.000058427 -0.000077109 0.000000273 0.000034717 -0.000002491 -0.000000177 0.000006203 0.000038948 -0.000030676 0.000005001 -0.000026409 0.000036968 0.000017662 0.000026605 0.000001386 -0.000080375 -0.000058875 -0.000013968 0.000035686 0.000020942 -0.000046408 -0.000029517 0.000002825 0.000007263 -0.000056739 -0.000033731 -0.000093027 0.000031955 -0.000056178 0.000031083 -0.000007621 0.000017289 0.000020953 0.000015467 0.000012096 -0.000070773 0.000017895 -0.000014240 0.000012645 -0.000029524 -0.000002687 472.0481999999997 AuxInfo=1/0/N:23,26,19,22,21,25,15,20,10,24,27,11,17,9,14,13,18,8,12,16,1,2,6,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,26.2,27.1/rA:41BrBrO1N2NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s8;s9;s4;s6s11;s12;s6s9;s3s5s12;s14;s7s17;s11;s7s14;s13;s17;s19;s1s21s23;s18;s22;s2s25s26;s8;s10;s10;s15;s5;s6;s19;s20;s21;s7;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000188235 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H14Br2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 472.0481999999997 0 1 AuxInfo=1/0/N:23,26,19,22,21,25,15,20,10,24,27,11,17,9,14,13,18,8,12,16,1,2,6,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,26.2,27.1/rA:41BrBrO1N2NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s8;s9;s4;s6s11;s12;s6s9;s3s5s12;s14;s7s17;s11;s7s14;s13;s17;s19;s1s21s23;s18;s22;s2s25s26;s8;s10;s10;s15;s5;s6;s19;s20;s21;s7;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12899.inp" -scrdir="/scratch/" chk=000188235-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 000188235 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 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000457 0.000115 0.050784 0.013505 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.681910e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2133.5391824274 300 694 300 92 92 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 0 472.0481999999997 AuxInfo=1/0/N:23,26,19,22,21,25,15,20,10,24,27,11,17,9,14,13,18,8,12,16,1,2,6,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,26.2,27.1/rA:41BrBrO1N2NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s8;s9;s4;s6s11;s12;s6s9;s3s5s12;s14;s7s17;s11;s7s14;s13;s17;s19;s1s21s23;s18;s22;s2s25s26;s8;s10;s10;s15;s5;s6;s19;s20;s21;s7;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.202444 0.000000 11.237282 9.104527 0.000000 8.620969 7.349807 3.655300 0.000000 9.073701 9.790638 2.317875 2.841773 0.000000 5.461953 9.032904 7.658201 4.262245 5.939633 0.000000 13.260533 5.461609 4.207704 4.665998 5.724003 8.417504 0.000000 7.384900 8.735378 4.104379 1.490844 2.453073 3.746680 6.056523 0.000000 6.202193 8.913491 5.572068 2.459054 3.798660 2.283435 7.069836 1.509325 0.000000 7.745068 9.747457 3.671440 2.504840 1.475303 4.580443 6.396554 1.550252 2.524794 0.000000 4.783629 10.165687 6.673849 3.847488 4.677840 2.284737 8.497287 2.646343 1.451948 3.322842 0.000000 9.784404 7.356303 2.483207 1.324711 2.451308 5.517436 3.698873 2.421960 3.666165 2.810343 5.009561 0.000000 4.220022 10.207387 7.862953 4.728093 5.917514 1.397776 9.219801 3.797462 2.329061 4.502317 1.441749 5.973596 0.000000 11.021300 6.210966 2.970063 2.403183 3.762072 6.390665 2.283359 3.773591 4.836120 4.227742 6.245286 1.460307 7.055876 0.000000 6.500169 8.168939 6.331840 2.887825 4.781266 1.403357 7.054813 2.590662 1.392672 3.549093 2.285736 4.127839 2.283904 4.994273 0.000000 10.062468 8.752409 1.271653 2.511840 1.380541 6.393641 4.404750 2.864665 4.311475 2.503900 5.441364 1.537205 6.601149 2.572849 5.080800 0.000000 11.286909 4.783694 4.421698 2.980019 5.046940 6.328295 2.287669 4.470632 5.196965 5.234172 6.619734 2.611618 7.194947 1.462218 5.014474 3.968927 0.000000 12.718916 4.216510 4.996410 4.358189 6.085699 7.690405 1.405085 5.841290 6.620261 6.466375 8.049820 3.751550 8.607863 2.332000 6.397448 4.865838 1.436753 0.000000 4.251722 11.380700 7.025759 4.746194 4.935705 3.617766 9.388298 3.348850 2.645532 3.728838 1.420094 5.761085 2.461013 7.106491 3.692017 5.887175 7.646360 9.065465 0.000000 12.324426 6.499340 2.843382 3.730372 4.374999 7.745702 1.389159 4.985936 6.151172 5.164426 7.541393 2.564887 8.400428 1.407879 6.346973 3.040596 2.300093 2.285100 8.324770 0.000000 2.914956 11.414045 9.142100 6.112281 7.103559 2.548325 10.629408 5.093170 3.684393 5.679338 2.505384 7.349205 1.412586 8.458946 3.668889 7.892773 8.589081 10.001646 2.886500 9.801522 0.000000 10.617977 4.256261 5.526036 3.101226 5.697586 5.543705 3.619229 4.484000 4.823781 5.540575 6.170151 3.328447 6.520632 2.654160 4.376308 4.844863 1.417855 2.454345 7.312758 3.705160 7.863355 0.000000 2.926026 12.471546 8.409390 6.104576 6.280466 4.182472 10.763333 4.737859 3.861986 5.057329 2.444399 7.156806 2.806253 8.484897 4.658919 7.281797 8.958063 10.387411 1.408408 9.721167 2.484331 8.521084 0.000000 1.968565 12.465176 9.340270 6.654449 7.213951 3.747182 11.296458 5.428590 4.236307 5.863713 2.815384 7.819851 2.393467 9.054230 4.623964 8.144394 9.347557 10.780691 2.448279 10.356603 1.405047 8.737077 1.421996 0.000000 13.490663 2.915225 6.402689 5.470385 7.437647 8.327485 2.547613 6.959034 7.556915 7.706844 8.959562 5.052480 9.357473 3.689411 7.143358 6.250972 2.504805 1.410692 10.054434 3.663887 10.715426 2.888344 11.321331 11.594368 0.000000 11.496728 2.927512 6.809767 4.493072 7.102350 6.353976 4.180671 5.831194 6.005549 6.921498 7.279796 4.716128 7.442110 3.870046 5.362816 6.214009 2.441004 2.796197 8.474213 4.665473 8.714735 1.410470 9.604054 9.687568 2.481676 0.000000 12.887503 1.968887 7.156808 5.476856 7.835324 7.697528 3.748343 6.908576 7.248323 7.858625 8.577791 5.397976 8.797858 4.245054 6.656087 6.783638 2.815084 2.389199 9.748227 4.626385 10.093529 2.451215 10.925673 11.057224 1.406250 1.419677 0.000000 7.358916 9.146431 4.189932 2.115274 2.705427 4.370743 6.424556 1.113888 2.148567 2.167319 2.878245 2.860380 4.178658 4.184391 3.368360 3.098074 4.911598 6.251347 3.197248 5.333349 5.343245 4.937047 4.580840 5.459880 7.372179 6.262603 7.332053 0.000000 7.081254 10.762899 4.424973 3.460673 2.116253 4.766449 7.464323 2.198184 2.815442 1.103443 3.108937 3.852163 4.368366 5.293007 3.997345 3.377168 6.294963 7.546240 3.125041 6.204885 5.349102 6.530017 4.354740 5.297141 8.781612 7.899701 8.892622 2.484195 0.000000 7.912576 9.625577 4.114352 2.810383 2.143986 4.377278 6.410735 2.181389 2.729051 1.109474 3.591045 3.104588 4.501901 4.351608 3.381276 2.977572 5.262837 6.447623 4.225874 5.256663 5.693726 5.545955 5.453258 6.054074 7.639388 6.868961 7.777780 3.084530 1.789898 0.000000 7.530124 7.208146 6.192670 2.726229 4.964551 2.183188 6.313622 2.987675 2.237431 3.927392 3.350458 3.841866 3.313100 4.428795 1.086921 5.003691 4.246661 5.563809 4.737770 5.756713 4.654945 3.546342 5.743785 5.685104 6.223942 4.461346 5.714014 3.856865 4.599573 3.624110 0.000000 9.451485 10.717410 2.509343 3.861928 1.023137 6.761430 6.372898 3.364177 4.636537 2.183606 5.335417 3.383509 6.614853 4.590383 5.682051 2.050218 5.946406 6.887648 5.379218 4.990970 7.706158 6.679463 6.645826 7.675878 8.269087 8.079133 8.753696 3.476335 2.414585 2.769692 5.923874 0.000000 5.756944 8.944987 8.471484 5.015118 6.837385 1.017366 8.865049 4.676554 3.259269 5.496610 3.269750 6.245795 2.154518 6.972873 2.156530 7.219133 6.740143 8.034557 4.546725 8.315448 2.910413 5.828806 4.941018 4.264584 8.529023 6.448137 7.782165 5.334268 5.725035 5.183266 2.567065 7.675292 0.000000 5.091806 11.577937 6.405922 4.635340 4.363557 4.481420 9.138749 3.186293 3.000137 3.390132 2.196821 5.470420 3.467323 6.871085 4.269868 5.366534 7.574465 8.954870 1.095807 7.993695 3.982033 7.415065 2.166712 3.438214 10.034686 8.657483 9.859174 2.782983 2.667891 4.114519 5.228078 4.686148 5.459918 0.000000 12.691122 7.529181 2.253629 4.267044 4.183603 8.366792 2.176031 5.316918 6.610816 5.223116 7.937858 2.968595 8.906839 2.246289 6.967082 2.868029 3.363065 3.317140 8.588196 1.086613 10.285687 4.749342 9.993847 10.734720 4.651307 5.749670 5.687708 5.600192 6.190950 5.360404 6.477975 4.595649 9.002821 8.146222 0.000000 3.022683 11.627876 10.052291 6.889162 8.050397 2.901781 11.269403 5.996747 4.526896 6.606853 3.503983 8.148768 2.200758 9.169024 4.224334 8.789633 9.172190 10.554246 3.979926 10.525267 1.093496 8.339208 3.474986 2.183843 11.164356 9.059882 10.444202 6.317866 6.337752 6.511220 5.084627 8.681748 2.877693 5.075351 11.068037 0.000000 14.263580 5.750446 4.766955 5.658598 6.498338 9.417454 1.017992 7.022085 8.068352 7.274387 9.493544 4.631339 10.226974 3.260387 8.056904 5.162843 3.271933 2.160414 10.361492 2.140870 11.637605 4.546787 11.744062 12.297840 2.904987 4.935772 4.261171 7.368013 8.330117 7.272995 7.300503 7.055898 9.849057 10.077569 2.557308 12.275866 0.000000 9.535117 5.114150 5.550530 2.499100 5.299221 4.532604 4.460258 3.700572 3.848539 4.913886 5.142656 3.146806 5.465228 2.976094 3.388937 4.672137 2.172841 3.445560 6.306134 4.257145 6.796232 1.092091 7.476876 7.663102 3.980300 2.187055 3.449930 4.158873 5.821786 4.966055 2.662035 6.314448 4.874850 6.477378 5.211769 7.289486 5.439550 0.000000 3.003689 13.421224 8.887693 6.902290 6.770646 5.275024 11.518695 5.486005 4.799064 5.675838 3.440994 7.869638 3.899123 9.238461 5.701234 7.837527 9.797953 11.215905 2.178147 10.422328 3.460330 9.428461 1.093275 2.181067 12.194435 10.542255 11.846400 5.185257 4.843641 6.163296 6.780292 7.002795 6.028867 2.500363 10.617779 4.359134 12.481446 8.399772 0.000000 14.580682 3.024656 7.030061 6.482050 8.272752 9.398731 2.897777 7.972815 8.620672 8.643602 10.032375 5.951429 10.440053 4.528637 8.214433 7.031039 3.502629 2.200609 11.114287 4.211410 11.800612 3.981727 12.394021 12.681030 1.093431 3.473366 2.186189 8.372981 9.727770 8.559677 7.281392 9.047804 9.580123 11.064510 5.073061 12.241860 2.867461 5.073673 13.257427 0.000000 11.205100 3.006563 7.697939 5.017212 7.766672 6.139159 5.273405 6.210288 6.137963 7.413679 7.286958 5.470236 7.266025 4.806636 5.348582 7.000000 3.436859 3.889379 8.517126 5.708857 8.445249 2.177722 9.537631 9.484513 3.458581 1.093544 2.178974 6.624698 8.323472 7.352218 4.486438 8.770452 6.102134 8.813930 6.787130 8.684389 6.023873 2.530110 10.502844 4.359016 0.000000 C20H14Br2N4O 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 0 472.0481999999997 AuxInfo=1/0/N:23,26,19,22,21,25,15,20,10,24,27,11,17,9,14,13,18,8,12,16,1,2,6,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,26.2,27.1/rA:41BrBrO1N2NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s8;s9;s4;s6s11;s12;s6s9;s3s5s12;s14;s7s17;s11;s7s14;s13;s17;s19;s1s21s23;s18;s22;s2s25s26;s8;s10;s10;s15;s5;s6;s19;s20;s21;s7;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2079261 0.0419273 0.0352697 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= 17766 NPrTT= 90679 LenC2= 14797 LenP2D= 45988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.96D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1089.79156436829 -1089.90185365082 -0.110289282529 -1089.98807606985 -0.086222419028 -1089.39678740409 0.591288665758 -1090.09023397622 -0.693446572128 -1090.13421615105 -0.043982174832 -1090.14680604227 -0.012589891222 -1090.15066581876 -0.003859776490 -1090.15075807517 -0.000092256411 -1090.15077818223 -0.000020107056 -1090.15077935553 -0.000001173306 -1090.15077946170 -0.000000106170 -1090.15077948598 -0.000000024279 -1090.15077948815 -0.000000002166 -1090.15077948843 -0.000000000281 -1090.15077948843 0.000000000002 -1090.15077948839 0.000000000037 -1090.15077949 17 1.067198483213e+03 -6.793543720664e+03 2.502655275536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292720 IEndB= 292720 NGot= 402653184 MDV= 402467405 LenX= 402467405 LenY= 402376964 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= 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= 402652470 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= 710000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.10D+03 1.53D+01. AX will form 126 AO Fock derivatives at one time. 124 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 3.90D+02 2.86D+00. 123 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.67D+00 1.30D-01. 123 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.62D-03 4.55D-03. 110 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 4.34D-07 5.43D-05. 25 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 5.36D-11 8.41D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 7.94D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 634 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.962 -6.989 309.444 18.340 -15.303 126.844 809.486 29.759 625.743 58.681 -55.264 226.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8660.300S 2017-10-25T23:30:09.000+02:00 -18.74699 -14.06486 -14.05718 -14.04256 -14.00480 -10.01574 -9.96663 -9.96296 -9.96292 -9.95738 -9.95665 -9.95591 -9.95576 -9.95057 -9.94288 -9.92642 -9.92601 -9.92101 -9.91953 -9.91922 -9.91886 -9.91777 -9.91520 -9.91270 -9.91145 -0.96051 -0.91834 -0.91188 -0.88085 -0.83816 -0.79454 -0.79433 -0.75753 -0.74798 -0.73817 -0.72284 -0.69730 -0.68665 -0.68468 -0.66072 -0.65526 -0.62266 -0.60505 -0.58519 -0.58183 -0.56842 -0.54363 -0.54112 -0.52057 -0.50591 -0.50269 -0.48500 -0.47307 -0.46434 -0.44237 -0.43988 -0.43414 -0.43166 -0.42039 -0.41057 -0.40562 -0.40365 -0.39981 -0.39617 -0.39510 -0.38249 -0.37933 -0.36645 -0.36372 -0.36154 -0.35971 -0.35229 -0.33443 -0.33204 -0.32679 -0.32523 -0.31739 -0.31540 -0.29852 -0.27425 -0.26789 -0.25369 -0.25347 -0.24850 -0.24355 -0.24241 -0.22956 -0.21431 -0.21288 -0.19692 -0.19455 -0.19079 -0.09963 -0.06109 -0.05835 -0.04662 -0.04614 -0.02860 -0.02691 -0.01293 0.00778 0.03600 0.03605 0.04303 0.04449 0.04653 0.05019 0.05331 0.05750 0.05878 0.06322 0.08080 0.08709 0.09633 0.10426 0.10596 0.11100 0.11702 0.11876 0.12339 0.13246 0.13893 0.14417 0.15264 0.15785 0.16052 0.16537 0.16721 0.17483 0.18127 0.18288 0.18839 0.19029 0.19298 0.19975 0.21105 0.21532 0.22308 0.23167 0.24039 0.24528 0.25370 0.25766 0.26309 0.26844 0.27337 0.28080 0.28538 0.29482 0.30188 0.30459 0.30656 0.31620 0.32086 0.32335 0.32586 0.32728 0.33176 0.33762 0.34053 0.34198 0.34392 0.35012 0.35646 0.35731 0.36139 0.36294 0.36906 0.38092 0.38254 0.38519 0.39160 0.39208 0.39408 0.39509 0.39739 0.40255 0.41029 0.41108 0.41355 0.41531 0.42292 0.42461 0.42774 0.43074 0.43969 0.44087 0.44780 0.45196 0.45865 0.46361 0.46801 0.47696 0.48788 0.50724 0.51466 0.51680 0.52104 0.52924 0.53902 0.54051 0.55093 0.56471 0.56664 0.57223 0.58456 0.59692 0.60038 0.60215 0.60452 0.61774 0.62746 0.63559 0.65706 0.67499 0.68297 0.69161 0.70303 0.71178 0.74308 0.75752 0.75990 0.77455 0.78108 0.79763 0.80702 0.81902 0.82183 0.83497 0.83953 0.84982 0.85660 0.86814 0.89283 0.90873 0.91443 0.92189 0.93790 0.94850 0.96597 0.96927 0.97413 0.98101 0.99440 0.99707 1.01494 1.02139 1.04238 1.06354 1.07657 1.10036 1.10768 1.11824 1.13484 1.16150 1.17397 1.18268 1.19341 1.22924 1.23263 1.24675 1.28385 1.29364 1.30107 1.33256 1.37152 1.40829 1.42032 1.43602 1.47206 1.47990 1.59742 1.69177 7.51960 7.57266 22.26732 22.32791 22.47208 22.49443 22.52305 22.55561 22.56290 22.56430 22.57070 22.57521 22.61355 22.63418 22.65580 22.67062 22.69328 22.69825 22.73784 22.75395 22.79246 22.79667 31.46505 31.48761 31.48987 31.57581 41.55332 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 Br O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.004978 -0.006122 -0.282740 -0.074453 -0.350880 -0.413365 -0.409647 -0.272068 0.359965 -0.444363 0.108171 -0.086200 0.249133 0.276163 -0.412393 0.137327 0.128004 0.224198 -0.408440 -0.356321 -0.311269 -0.356354 -0.215582 -0.195528 -0.313069 -0.219577 -0.192773 0.258168 0.244045 0.246146 0.288299 0.329458 0.313341 0.235161 0.315528 0.255467 0.318786 0.291803 0.245459 0.256624 0.244873 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 Br O N N N N C C C C C C C C C C C C C C C C C C C C -0.004978 -0.006122 -0.282740 -0.074453 -0.021423 -0.100024 -0.090861 -0.013900 0.359965 0.045827 0.108171 -0.086200 0.249133 0.276163 -0.124094 0.137327 0.128004 0.224198 -0.173279 -0.040793 -0.055802 -0.064551 0.029878 -0.195528 -0.056445 0.025296 -0.192773 0.00000 2.98583529e-01 7.18131236e-01 1.04300633e+00 4.68961567e+02 -6.98914374e+00 3.09444300e+02 1.83404185e+01 -1.53034065e+01 1.26843800e+02 -3.0119 -0.0041 -0.0007 -0.0004 1.1973 5.3718 15.3760 22.5573 26.8007 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 15.3400 22.5544 26.7796 51.9687 59.5262 68.3389 85.2891 108.5869 128.7771 151.6429 183.0344 185.7901 200.2429 215.2087 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