Gaussian 09 GINC-KIMIK2074 CBGUSER 000258817 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 387.9699999999998 0 1 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,7,8,19,20,9,10,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18199.inp" -scrdir="/scratch/" chk=000258817.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 000258817 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 9 10 6 9 25 10 26 9 11 13 10 12 14 15 21 16 22 17 23 18 24 19 27 20 28 19 29 20 30 1.9101 1.9101 1.2135 1.2135 1.4063 1.4297 1.0309 1.4297 1.0309 1.4938 1.401 1.4016 1.4939 1.401 1.4016 1.3982 1.0923 1.3982 1.0923 1.3976 1.0929 1.3976 1.0929 1.3971 1.0918 1.3971 1.0918 1.3977 1.0919 1.3977 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 10 9 9 11 10 10 12 3 3 5 4 4 6 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 25 25 10 26 26 11 13 13 12 14 14 5 7 7 6 8 8 15 21 21 16 22 22 17 23 23 18 24 24 19 27 27 20 28 28 19 29 29 20 30 30 15 17 17 16 18 18 118.3492 112.1843 119.6068 118.3451 112.1821 119.5988 119.2841 119.9577 120.7291 119.2871 119.954 120.7298 120.3921 125.8562 113.4951 120.395 125.8576 113.4909 119.7424 120.1229 120.1339 119.7419 120.1241 120.1331 119.7261 120.4786 119.79 119.7258 120.4776 119.7913 119.0365 120.0349 120.928 119.0365 120.0347 120.9281 119.0525 120.035 120.9124 119.0524 120.0354 120.9121 119.1618 119.1287 121.7094 119.162 119.1284 121.7096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 25 25 6 6 25 25 5 5 26 26 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 30 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 10 26 10 26 3 7 3 7 4 8 4 8 3 5 3 5 15 21 15 21 17 23 17 23 4 6 4 6 16 22 16 22 18 24 18 24 19 27 19 27 20 28 20 28 19 29 19 29 20 30 20 30 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 -82.1963 63.4956 63.5204 -150.7876 -17.7901 167.6964 -160.9263 24.5601 -17.7902 167.6957 -160.902 24.5839 -60.1787 113.981 117.8738 -67.9665 178.7708 -0.8902 0.7337 -178.9273 -178.4844 0.6727 -0.4605 178.6966 -60.2425 113.9179 117.8119 -68.0277 178.7699 -0.8922 0.731 -178.9311 -178.4838 0.6764 -0.4579 178.7023 -0.4313 179.8448 179.2296 -0.4943 -0.4304 179.8446 179.2317 -0.4933 -0.1072 179.748 -179.2702 0.5851 -0.108 179.7486 -179.2741 0.5825 179.9367 -0.1381 -0.342 179.5832 179.9367 -0.1373 -0.3409 179.5852 -179.6659 0.4089 0.4801 -179.4451 -179.666 0.4079 0.4787 -179.4474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 9591 NPrTT= 48625 LenC2= 8196 LenP2D= 26287. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 8.01D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00509 0.00851 0.01148 0.01264 0.01489 0.01691 0.01699 0.01895 0.02054 0.02074 0.02093 0.02096 0.02106 0.02108 0.02115 0.02119 0.02120 0.02121 0.02122 0.02124 0.02127 0.02141 0.02148 0.02693 0.04490 0.05078 0.14104 0.15826 0.15990 0.16000 0.16000 0.16000 0.16002 0.16012 0.16045 0.16164 0.17768 0.18540 0.21962 0.21998 0.22004 0.22739 0.22981 0.23004 0.23315 0.24005 0.24411 0.24915 0.24997 0.25000 0.25004 0.25215 0.26961 0.28780 0.33039 0.34477 0.34506 0.34545 0.34558 0.34593 0.34601 0.34608 0.34633 0.36515 0.41039 0.41673 0.41754 0.41932 0.42018 0.42382 0.42645 0.43369 0.45164 0.45515 0.45748 0.45961 0.45971 0.46050 0.46376 0.47773 0.49328 0.76193 0.98295 RFO step: Lambda=-4.53947361D-08. 1 2 0.00052546 0.00000017 0.00000218 0.00000218 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 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 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 3.70161 3.70161 2.41986 2.41983 2.63676 2.61136 1.93770 2.61135 1.93774 2.82334 2.68012 2.68335 2.82336 2.68012 2.68334 2.66256 2.06835 2.66256 2.06835 2.66549 2.07078 2.66549 2.07078 2.66655 2.06601 2.66655 2.06601 2.66745 2.06617 2.66745 2.06617 2.05363 1.96627 2.26329 2.05367 1.96615 2.26336 2.03959 2.16507 2.07853 2.03958 2.16507 2.07854 2.07487 2.15526 2.05306 2.07492 2.15527 2.05299 2.11027 2.06269 2.11023 2.11027 2.06269 2.11023 2.10535 2.12518 2.05265 2.10534 2.12518 2.05266 2.07492 2.10367 2.10460 2.07492 2.10367 2.10460 2.07766 2.10201 2.10352 2.07766 2.10201 2.10352 2.08269 2.08086 2.11964 2.08269 2.08086 2.11964 -3.14116 0.00046 0.00050 -3.14107 -0.00037 -3.14158 3.14114 -0.00006 -0.00049 3.14136 3.14107 -0.00026 0.00051 -3.14150 -3.14118 0.00000 3.14154 -0.00013 0.00005 3.14156 -3.14149 0.00014 0.00000 -3.14156 0.00041 -3.14145 -3.14131 0.00001 3.14153 -0.00010 0.00006 -3.14157 -3.14148 0.00013 -0.00002 3.14159 -0.00004 -3.14157 -3.14156 0.00011 -0.00004 -3.14156 3.14159 0.00007 -0.00005 3.14149 3.14151 -0.00014 -0.00004 3.14152 3.14154 -0.00009 3.14151 0.00000 -0.00015 3.14152 3.14148 -0.00002 -0.00019 3.14150 -3.14147 0.00005 0.00018 -3.14149 -3.14144 0.00006 0.00019 -3.14150 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00005 -0.00003 0.00005 -0.00005 0.00004 -0.00006 0.00001 0.00005 -0.00007 0.00002 -0.00004 0.00010 -0.00005 -0.00004 0.00009 -0.00006 -0.00001 0.00008 -0.00006 -0.00002 0.00008 -0.00006 0.00000 -0.00012 0.00011 0.00000 -0.00012 0.00012 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00081 -0.00028 -0.00035 0.00017 0.00000 -0.00028 -0.00054 -0.00083 0.00019 0.00004 -0.00044 -0.00059 -0.00097 -0.00067 -0.00098 -0.00069 -0.00002 0.00002 0.00000 0.00003 0.00005 -0.00001 0.00003 -0.00002 -0.00090 -0.00075 -0.00092 -0.00076 -0.00003 0.00001 -0.00002 0.00002 0.00006 -0.00001 0.00004 -0.00002 -0.00004 -0.00004 -0.00007 -0.00007 -0.00002 -0.00003 -0.00007 -0.00007 -0.00002 0.00002 0.00003 0.00008 -0.00002 0.00002 0.00004 0.00008 0.00009 0.00005 0.00009 0.00005 0.00008 0.00005 0.00009 0.00005 -0.00006 -0.00002 -0.00011 -0.00007 -0.00006 -0.00002 -0.00011 -0.00007 0.00002 0.00002 0.00002 0.00002 -0.00009 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00007 -0.00001 0.00007 -0.00001 -0.00007 0.00001 -0.00007 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00003 0.00013 -0.00016 0.00001 0.00018 -0.00020 -0.00005 0.00004 0.00001 -0.00005 0.00006 0.00000 0.00009 0.00004 -0.00013 0.00005 0.00003 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00011 0.00001 -0.00010 0.00009 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00028 0.00005 0.00011 -0.00012 0.00027 0.00017 0.00047 0.00037 0.00024 0.00009 0.00052 0.00037 0.00036 0.00047 0.00044 0.00055 0.00004 0.00008 -0.00004 0.00001 -0.00012 -0.00011 -0.00004 -0.00002 0.00041 0.00056 0.00049 0.00064 0.00004 0.00007 -0.00004 -0.00001 -0.00012 -0.00008 -0.00004 0.00000 0.00007 0.00001 0.00003 -0.00004 0.00007 0.00000 0.00004 -0.00003 0.00008 0.00006 0.00006 0.00004 0.00008 0.00006 0.00004 0.00002 0.00005 -0.00003 0.00012 0.00004 0.00005 -0.00003 0.00012 0.00004 -0.00012 -0.00004 -0.00010 -0.00002 -0.00012 -0.00004 -0.00010 -0.00002 0.00006 0.00006 -0.00003 -0.00002 -0.00006 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00008 0.00008 0.00000 -0.00007 0.00009 0.00009 -0.00001 0.00009 -0.00001 -0.00009 0.00001 -0.00009 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00006 -0.00001 0.00005 -0.00001 0.00003 0.00018 -0.00020 0.00000 0.00024 -0.00024 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00005 0.00013 -0.00019 0.00001 0.00012 -0.00013 -0.00002 0.00009 -0.00007 -0.00001 0.00009 -0.00007 0.00001 -0.00023 0.00022 0.00001 -0.00022 0.00021 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00003 -0.00003 0.00006 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00053 -0.00023 -0.00024 0.00005 0.00027 -0.00011 -0.00007 -0.00046 0.00043 0.00014 0.00008 -0.00021 -0.00061 -0.00020 -0.00054 -0.00014 0.00002 0.00010 -0.00004 0.00004 -0.00007 -0.00011 -0.00001 -0.00004 -0.00049 -0.00019 -0.00043 -0.00013 0.00000 0.00007 -0.00005 0.00002 -0.00006 -0.00009 0.00000 -0.00002 0.00003 -0.00003 -0.00004 -0.00011 0.00005 -0.00002 -0.00003 -0.00010 0.00005 0.00008 0.00009 0.00012 0.00005 0.00008 0.00008 0.00010 0.00014 0.00002 0.00021 0.00008 0.00013 0.00001 0.00020 0.00008 -0.00018 -0.00006 -0.00021 -0.00009 -0.00018 -0.00006 -0.00021 -0.00009 3.70167 3.70167 2.41983 2.41981 2.63670 2.61139 1.93770 2.61139 1.93771 2.82334 2.68004 2.68343 2.82336 2.68004 2.68343 2.66265 2.06834 2.66265 2.06834 2.66540 2.07079 2.66540 2.07079 2.66650 2.06601 2.66650 2.06601 2.66750 2.06617 2.66750 2.06617 2.05366 1.96644 2.26308 2.05367 1.96639 2.26312 2.03959 2.16505 2.07855 2.03958 2.16506 2.07855 2.07492 2.15539 2.05287 2.07493 2.15539 2.05286 2.11025 2.06278 2.11016 2.11025 2.06278 2.11016 2.10535 2.12496 2.05287 2.10535 2.12496 2.05287 2.07490 2.10368 2.10460 2.07490 2.10369 2.10460 2.07763 2.10206 2.10349 2.07763 2.10206 2.10349 2.08267 2.08083 2.11968 2.08267 2.08083 2.11968 3.14150 0.00022 0.00026 -3.14101 -0.00010 3.14150 3.14107 -0.00052 -0.00006 3.14150 3.14115 -0.00048 -0.00010 3.14148 3.14146 -0.00014 3.14157 -0.00002 0.00001 -3.14159 -3.14157 0.00003 -0.00001 3.14159 -0.00009 3.14154 3.14144 -0.00012 3.14153 -0.00002 0.00001 -3.14155 -3.14154 0.00004 -0.00002 3.14157 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14158 3.14156 -0.00003 0.00001 3.14157 -3.14158 -0.00002 0.00002 -3.14159 -3.14157 0.00001 -3.14154 0.00001 0.00005 -3.14158 -3.14157 -0.00001 0.00002 3.14158 3.14154 -0.00001 -0.00003 -3.14157 3.14156 0.00000 -0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000012 0.002091 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.288682e-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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 9 10 6 9 25 10 26 9 11 13 10 12 14 15 21 16 22 17 23 18 24 19 27 20 28 19 29 20 30 1.9588 1.9588 1.2805 1.2805 1.3953 1.3819 1.0254 1.3819 1.0254 1.494 1.4183 1.42 1.4941 1.4183 1.42 1.409 1.0945 1.409 1.0945 1.4105 1.0958 1.4105 1.0958 1.4111 1.0933 1.4111 1.0933 1.4116 1.0934 1.4116 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 5 5 10 9 9 11 10 10 12 3 3 5 4 4 6 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 25 25 10 26 26 11 13 13 12 14 14 5 7 7 6 8 8 15 21 21 16 22 22 17 23 23 18 24 24 19 27 27 20 28 28 19 29 29 20 30 30 15 17 17 16 18 18 117.6645 112.6587 129.6767 117.6667 112.6523 129.6809 116.8599 124.0492 119.091 116.8595 124.0491 119.0914 118.8814 123.4871 117.6315 118.8842 123.488 117.6279 120.9094 118.1835 120.9071 120.9093 118.1834 120.9073 120.6276 121.7641 117.6083 120.6274 121.7641 117.6086 118.8844 120.5312 120.5844 118.8842 120.5312 120.5846 119.0411 120.4362 120.5227 119.0412 120.4361 120.5227 119.3291 119.2243 121.4466 119.3291 119.2244 121.4466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 25 25 6 6 25 25 5 5 26 26 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 10 26 10 26 3 7 3 7 4 8 4 8 3 5 3 5 15 21 15 21 17 23 17 23 4 6 4 6 16 22 16 22 18 24 18 24 19 27 19 27 20 28 20 28 19 29 19 29 20 30 20 30 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 180.0248 0.0261 0.0288 -179.9699 -0.0215 180.001 179.9738 -0.0037 -0.0282 179.9865 179.9703 -0.0151 0.0291 180.0056 180.0234 -0.0002 179.9972 -0.0072 0.0027 -180.0017 -179.9942 0.0079 -0.0001 180.0021 0.0233 180.0079 180.016 0.0006 179.9965 -0.0055 0.0034 -179.9985 -179.9938 0.0073 -0.0012 179.9999 -0.0025 180.0016 180.002 0.0061 -0.0022 -179.9981 179.9998 0.0039 -0.0026 179.9942 -180.0047 -0.0079 -0.0021 -180.0043 -180.0032 -0.0053 -180.0047 -0.0002 -0.0088 -180.0043 -180.0067 -0.0013 -0.0107 179.9946 180.0072 0.0028 0.0105 -179.994 180.0088 0.0034 0.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 387.9699999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,7,8,19,20,9,10,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.866720 0.000000 6.941985 8.342900 0.000000 8.342990 6.942005 3.816920 0.000000 6.889856 8.267732 2.296096 2.740756 0.000000 8.267826 6.889771 2.740757 2.296150 1.406254 0.000000 4.681403 10.279597 2.414126 4.311155 2.445068 3.738143 0.000000 10.279658 4.681390 4.311154 2.414136 3.738099 2.445042 5.784872 0.000000 6.174995 8.838149 1.213539 3.407709 1.429655 2.435318 1.493845 4.439803 0.000000 8.838215 6.174989 3.407716 1.213528 2.435296 1.429690 4.439807 1.493851 3.221114 0.000000 4.170513 11.286709 3.101155 5.660855 3.474503 4.761368 1.401015 6.929712 2.498371 5.660746 0.000000 11.286863 4.170516 5.660744 3.101593 4.761026 3.474041 6.929659 1.401005 5.660608 2.498407 8.113597 0.000000 4.170183 10.748208 3.463462 4.204704 3.104399 4.341100 1.401627 6.142592 2.507443 4.703435 2.436025 7.153563 0.000000 10.748136 4.170175 4.204788 3.463100 4.341335 3.104802 6.142611 1.401630 4.703546 2.507404 7.153561 2.436029 6.688813 0.000000 2.863701 12.617810 4.429903 6.682098 4.670672 6.022087 2.421031 8.182286 3.783769 6.844601 1.398191 9.322090 2.810918 8.471723 0.000000 12.617941 2.863698 6.681976 4.430224 6.021793 4.670302 8.182224 2.421021 6.844468 3.783794 9.322030 1.398196 8.471762 2.810918 10.574624 0.000000 2.863726 12.136761 4.689525 5.500470 4.402715 5.695537 2.420859 7.525643 3.789164 6.075103 2.810559 8.498144 1.397611 8.081301 2.440920 9.831690 0.000000 12.136681 2.863724 5.500496 4.689262 5.695685 4.402966 7.525634 2.420854 6.075163 3.789134 8.498070 2.810564 8.081334 1.397605 9.831591 2.440922 9.471868 0.000000 1.910061 12.986947 5.060045 6.595657 5.025868 6.394253 2.771352 8.421546 4.264943 6.999972 2.408940 9.472508 2.409163 8.859170 1.397082 10.783600 1.397691 10.247293 0.000000 12.986966 1.910059 6.595591 5.060063 6.394169 5.025793 8.421503 2.771341 6.999923 4.264939 9.472415 2.408942 8.859218 2.409161 10.783528 1.397078 10.247352 1.397695 11.112627 0.000000 5.027325 11.123333 3.000140 6.077149 3.670703 4.805851 2.166120 6.988343 2.703785 5.860481 1.092329 8.216749 3.424173 7.057978 2.163696 9.340646 3.902805 8.338162 3.403089 9.375499 0.000000 11.123606 5.027316 6.077015 3.000955 4.805322 3.669985 6.988292 2.166122 5.860289 2.703864 8.216794 1.092326 7.057991 3.424180 9.340786 2.163690 8.338293 3.902807 9.375676 3.403082 8.421618 0.000000 5.023630 10.137725 3.641443 3.386568 3.032856 4.045358 2.170964 5.535185 2.724860 4.097033 3.427037 6.447655 1.092941 6.202026 3.903781 7.776807 2.160008 7.572481 3.401637 8.248461 4.327102 6.290903 0.000000 10.137539 5.023637 3.386791 3.640804 4.045837 3.033601 5.535227 2.170957 4.097270 2.724773 6.447658 3.427031 6.201993 1.092941 7.776723 3.903781 7.572371 2.160017 8.248336 3.401645 6.290929 4.327101 5.841415 0.000000 6.588700 8.777964 3.192171 2.694682 1.030908 2.033498 2.621140 4.161652 2.136112 2.746916 3.719741 4.974664 2.864708 5.003994 4.701250 6.319510 4.059126 6.343001 4.819398 6.884555 4.131878 4.790143 2.668345 4.851151 0.000000 8.777949 6.588537 2.694387 3.192134 2.033490 1.030931 4.161565 2.621048 2.746768 2.136078 4.974832 3.719121 5.003714 2.865225 6.319645 4.700711 6.342791 4.059434 6.884524 4.819245 4.790481 4.130984 4.850721 2.669423 2.861194 0.000000 2.980103 13.433891 5.182180 7.707133 5.552030 6.878642 3.411838 9.087411 4.659005 7.793053 2.162185 10.250220 3.902691 9.303126 1.091778 11.474790 3.430679 10.635791 2.170647 11.629889 2.493043 10.299577 4.995537 8.561655 5.637336 7.071920 0.000000 13.434084 2.980103 7.706968 5.182657 6.878223 5.551504 9.087329 3.411828 7.792864 4.659042 10.250142 2.162187 9.303178 3.902691 11.474799 1.091778 10.635929 3.430681 11.629996 2.170645 10.299399 2.493031 8.561756 4.995538 7.071672 5.636603 12.389233 0.000000 2.979652 12.623023 5.573019 5.818274 5.149621 6.366634 3.411939 8.017476 4.667174 6.564437 3.902445 8.889043 2.161771 8.664941 3.430593 10.235793 1.091908 10.039882 2.171141 10.735304 4.994663 8.639159 2.487160 8.230200 4.669596 7.109391 4.333261 10.981049 0.000000 12.622873 2.979642 5.818360 5.572624 6.366919 5.150038 8.017490 3.411938 6.564566 4.667137 8.888950 3.902450 8.664994 2.161771 10.235646 3.430592 10.039868 1.091908 10.735203 2.171141 8.639002 4.994665 8.230353 2.487183 7.109698 4.670155 10.980839 4.333260 10.655295 0.000000 1.3253290 0.0431299 0.0423981 -10.02461 -9.97539 -9.97539 -9.93983 -9.93983 -9.93515 -9.93514 -9.93479 -9.93479 -9.93444 -9.93444 -9.93438 -9.93438 -1.01507 -0.99811 -0.92767 -0.82850 -0.82720 -0.78845 -0.77570 -0.76212 -0.71215 -0.71188 -0.70567 -0.69113 -0.61160 -0.58495 -0.58408 -0.58164 -0.56137 -0.55037 -0.51396 -0.50735 -0.48371 -0.45196 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6.171983 0.000000 6.269726 9.353640 1.280533 4.031792 1.381873 2.376327 1.494046 4.837072 0.000000 9.353787 6.269736 4.031700 1.280517 2.376350 1.381868 4.837139 1.494060 3.628525 0.000000 4.238088 11.780593 2.848202 6.303059 3.728580 4.857902 1.418258 7.318660 2.481602 6.078896 0.000000 11.780823 4.238089 6.302879 2.848217 4.857930 3.728549 7.318733 1.418256 6.078871 2.481607 8.547291 0.000000 4.240012 11.338668 3.743201 4.860586 2.930370 4.325568 1.419967 6.584447 2.573742 5.126737 2.446640 7.541053 0.000000 11.338573 4.240016 4.860263 3.743198 4.325498 2.930299 6.584309 1.419962 5.126571 2.573749 7.540815 2.446639 7.255845 0.000000 2.921618 13.141384 4.257167 7.362452 4.917841 6.148520 2.459592 8.603064 3.794219 7.294059 1.408965 9.775449 2.832583 8.905848 0.000000 13.141570 2.921618 7.362218 4.257183 6.148532 4.917801 8.603095 2.459591 7.293998 3.794228 9.775386 1.408967 8.906058 2.832587 11.046799 0.000000 2.920494 12.745201 4.904987 6.164785 4.339989 5.734833 2.458988 7.984420 3.855088 6.517070 2.828232 8.904005 1.410516 8.665086 2.462088 10.281352 0.000000 12.745093 2.920497 6.164431 4.904989 5.734766 4.339919 7.984269 2.458982 6.516892 3.855096 8.903732 2.828230 8.665092 1.410517 10.281107 2.462089 10.074689 0.000000 1.958809 13.567737 5.091919 7.286194 5.143845 6.497480 2.819172 8.877050 4.311215 7.463235 2.428384 9.916416 2.432089 9.386694 1.411076 11.257387 1.411552 10.791587 0.000000 13.567767 1.958810 7.285885 5.091929 6.497450 5.143788 8.876981 2.819168 7.463108 4.311224 9.916232 2.428384 9.386800 2.432093 11.257248 1.411076 10.791706 1.411554 11.636360 0.000000 5.105052 11.545494 2.469907 6.660160 4.010657 4.902415 2.162346 7.315437 2.636050 6.227357 1.094522 8.629893 3.429039 7.328626 2.183438 9.766911 3.922510 8.631693 3.430197 9.750849 0.000000 11.545858 5.105056 6.660047 2.469923 4.902478 4.010641 7.315596 2.162343 6.227389 2.636047 8.629996 1.094522 7.328955 3.429037 9.767091 2.183441 8.632076 3.922508 9.751153 3.430198 8.848257 0.000000 5.070042 10.795062 4.124288 4.039959 2.657347 3.991297 2.203485 6.017520 2.849848 4.525516 3.453981 6.827753 1.095809 6.865961 3.927898 8.222405 2.150103 8.255036 3.411900 8.836357 4.351156 6.498755 0.000000 10.794828 5.070051 4.039579 4.124276 3.991181 2.657264 6.017289 2.203482 4.525288 2.849851 6.827416 3.453981 6.865850 1.095812 8.222082 3.927904 8.254904 2.150109 8.836126 3.411908 6.498337 4.351153 6.635934 0.000000 6.962051 8.713686 3.270942 2.188950 1.025389 2.025014 2.781285 3.935768 2.184107 2.447771 4.179475 4.820746 2.722282 4.805396 5.179500 6.194228 4.087127 6.182585 5.123818 6.754896 4.673806 4.634756 2.085456 4.674117 0.000000 8.713541 6.962012 2.188707 3.270986 2.024955 1.025406 3.935620 2.781287 2.447624 2.184154 4.820541 4.179481 4.805327 2.722238 6.194034 5.179491 6.182499 4.087077 6.754752 5.123786 4.634512 4.673826 4.674120 2.085384 2.890865 0.000000 3.025537 13.932584 4.903088 8.386253 5.875732 7.036007 3.451230 9.496904 4.659851 8.241682 2.178422 10.716291 3.925859 9.693547 1.093285 11.953078 3.451541 11.040345 2.180891 12.083037 2.526563 10.761970 5.021092 8.936398 6.215473 6.971451 0.000000 13.932854 3.025540 8.386037 4.903106 7.036035 5.875697 9.496976 3.451229 8.241645 4.659857 10.716275 2.178424 9.693812 3.925863 11.953136 1.093285 11.040659 3.451544 12.083246 2.180894 10.761827 2.526566 8.936775 5.021098 6.971669 6.215468 12.888457 0.000000 3.022310 13.267126 5.877271 6.457674 5.007634 6.389653 3.451041 8.489320 4.748155 6.997806 3.921592 9.278052 2.178883 9.300881 3.451127 10.678904 1.093372 10.699757 2.180738 11.308358 5.015881 8.883731 2.472383 8.990781 4.554743 6.954312 4.352541 11.359845 0.000000 13.266902 3.022315 6.457272 5.877269 6.389561 5.007557 8.489097 3.451034 6.997583 4.748161 9.277687 3.921590 9.300813 2.178882 10.678553 3.451128 10.699668 1.093372 11.308136 2.180740 8.883251 5.015880 8.990850 2.472387 6.954363 4.554677 11.359413 4.352545 11.395581 0.000000 1.3732639 0.0396551 0.0385421 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9591 NPrTT= 48625 LenC2= 8030 LenP2D= 25701. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 8.00D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.802863524074 -824.645449483201 0.157414040872 -825.037913855522 -0.392464372321 -825.100600100730 -0.062686245208 -825.145646053766 -0.045045953036 -825.147699321066 -0.002053267300 -825.148040195237 -0.000340874171 -825.148058745687 -0.000018550450 -825.148064565846 -0.000005820159 -825.148064790227 -0.000000224381 -825.148064816886 -0.000000026659 -825.148064821203 -0.000000004317 -825.148064821716 -0.000000000513 -825.148064821766 -0.000000000050 -825.148064821771 -0.000000000005 -825.148064822 15 8.043543752008e+02 -4.505883082822e+03 1.579819014017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 402653184 MDV= 96116178 LenX= 96116178 LenY= 96066453 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.03369197e-04 -3.28292731e-03 -9.67893464e-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 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018524591 -0.004443573 0.001697195 -0.018525997 0.004454743 0.001662966 -0.028554312 0.055925620 0.032483683 0.028553617 -0.055704712 0.032862775 0.007207160 -0.014134878 0.005976184 -0.007207422 0.014176734 0.005897246 -0.010868806 0.001645719 -0.001186294 0.010870123 -0.001643992 -0.001165605 0.016196374 -0.050291502 -0.037999727 -0.016193439 0.050040678 -0.038348913 -0.000378760 0.007924210 -0.001426302 0.000373438 -0.007929691 -0.001383547 -0.005752028 -0.006696538 0.000327130 0.005757681 0.006690886 0.000291835 0.005349299 0.009728560 -0.004285665 -0.005346872 -0.009752226 -0.004235247 0.001938949 -0.010499129 0.005014376 -0.001944715 0.010526143 0.004952312 -0.001021341 -0.000903395 0.000310427 0.001019981 0.000904792 0.000307519 -0.000484867 0.001306266 -0.000387326 0.000484038 -0.001311217 -0.000380481 -0.001665162 -0.001129585 0.000658140 0.001661390 0.001131396 0.000653174 0.002793850 0.006989156 -0.001415259 -0.002788070 -0.007008928 -0.001372307 0.001564923 0.000092313 -0.000284195 -0.001564318 -0.000092735 -0.000283398 0.001250078 -0.000727150 0.000532040 -0.001249384 0.000732034 0.000527266 0.055925620 0.015279602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.176598525481 -825.177056781312 -0.000458255832 -825.177058262946 -0.000001481633 -825.177058266296 -0.000000003350 -825.177058658162 -0.000000391866 -825.177058668745 -0.000000010584 -825.177058668985 -0.000000000240 -825.177058669007 -0.000000000022 -825.177058669002 0.000000000005 -825.177058669 9 8.035422098496e+02 -4.447414519588e+03 1.550868987710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 402653184 MDV= 96116178 LenX= 96116178 LenY= 96066453 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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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 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 1.21491 0.78567 0.94849 1.35501 1.35437 0.18607 0.51869 0.55170 0.00795 0.02550 0.01904 1.21491 0.78567 0.94851 1.35499 1.35437 0.18609 0.51867 0.55170 0.00795 0.02550 0.01904 1.13252 0.85921 0.96963 0.87152 1.27774 1.04374 1.05430 0.45603 0.25194 0.40267 1.13252 0.85921 0.96963 0.87151 1.27776 1.04373 1.05429 0.45604 0.25192 0.40266 1.15913 0.83110 0.82833 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-0.05716 0.14700 0.21944 1.17439 0.81408 0.75540 0.52348 0.90406 0.94322 0.76816 -0.05718 0.14702 0.21945 1.17456 0.81400 0.75314 0.65316 0.77100 0.94082 0.80357 -0.01351 0.04169 0.26754 1.17456 0.81400 0.75314 0.65316 0.77101 0.94081 0.80357 -0.01351 0.04169 0.26754 0.50749 0.20833 0.50749 0.20833 0.51700 0.26364 0.51700 0.26364 0.47451 0.16898 0.47450 0.16898 0.51144 0.23047 0.51144 0.23047 0.51152 0.23115 0.51152 0.23116 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 Br Br O O N N C C C C C C C C C C C C C C H H H H H H H H H H 0.032597 0.032593 -0.319284 -0.319261 -0.344147 -0.344143 0.289122 0.289117 0.204865 0.204843 -0.334791 -0.334792 -0.324848 -0.324846 -0.180949 -0.180950 -0.192058 -0.192063 -0.205982 -0.205983 0.284188 0.284185 0.219359 0.219360 0.356516 0.356525 0.258091 0.258090 0.257324 0.257323 0.00000 2.49236745e-04 -2.55679235e-05 7.58994447e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 -0.0001 0.0002 0.0007 -138.5344 -131.3187 -139.9396 -1.9807 0.0037 -0.0156 -1.9368 5.2788 -3.3420 -1.9807 0.0037 -0.0156 -0.2217 0.0997 14.6307 -0.0644 0.0225 4.8436 -0.0772 0.0342 4.5863 0.0965 -20409.6674 -1065.3771 -162.2396 603.9698 -1.7201 302.4795 0.7151 -1.3138 0.8740 -3200.3643 -3520.6260 -219.3984 -0.5326 -0.3216 116.9638 0 -825.1770587 6.381E-9 2.582E-5 -1.4399786,3.9246807,-2.4847022,-1.4726282,0.0027443,-0.0116046 C01 [X(C14H10Br2N2O2)] 0.0002492 -0.0000256 0.0000759 @ 0.000006378 -0.000004628 0.000003277 -0.000006245 0.000004688 0.000003633 -0.000011625 0.000011848 0.000024235 0.000016966 -0.000020285 0.000022829 -0.000051484 -0.000011590 0.000003890 0.000066762 0.000018072 0.000006788 -0.000006091 0.000006900 0.000018269 0.000010095 -0.000014487 0.000011638 0.000016153 0.000018491 -0.000056323 -0.000030152 -0.000001995 -0.000045281 -0.000062984 -0.000009379 -0.000005378 0.000061537 0.000009945 -0.000005524 0.000075049 -0.000048578 0.000001096 -0.000076364 0.000052053 0.000000935 0.000043060 -0.000024274 0.000004147 -0.000042111 0.000023748 0.000004741 -0.000055808 -0.000012957 0.000000415 0.000055451 0.000012595 0.000000731 0.000000314 0.000042378 -0.000003441 0.000000918 -0.000041806 -0.000003356 0.000005894 -0.000001029 0.000002504 -0.000006223 0.000000991 0.000001159 -0.000019451 0.000012818 0.000003035 0.000017289 -0.000013835 0.000003029 0.000023747 0.000001066 0.000007938 -0.000030508 -0.000010984 0.000011472 0.000000830 0.000000535 -0.000003492 -0.000001036 -0.000000351 -0.000003469 0.000005003 0.000003282 -0.000005271 -0.000005365 -0.000003232 -0.000004226 387.9699999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,7,8,19,20,9,10,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000258817 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.9699999999998 0 1 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,7,8,19,20,9,10,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19320.inp" -scrdir="/scratch/" chk=000258817-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 000258817 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000044 0.004223 0.001442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.661304e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.8262413158 222 510 222 69 69 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 30 30 30 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 0 387.9699999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,7,8,19,20,9,10,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.506024 0.000000 7.010701 9.076172 0.000000 9.076514 7.010713 4.756390 0.000000 7.070317 8.438162 2.293186 2.650769 0.000000 8.438198 7.070258 2.650679 2.293201 1.395314 0.000000 4.777981 10.790503 2.446043 4.937224 2.461054 3.736773 0.000000 10.790599 4.777976 4.937017 2.446052 3.736768 2.461014 6.171983 0.000000 6.269727 9.353640 1.280533 4.031792 1.381873 2.376327 1.494046 4.837073 0.000000 9.353787 6.269736 4.031699 1.280518 2.376350 1.381868 4.837139 1.494060 3.628526 0.000000 4.238088 11.780593 2.848202 6.303059 3.728580 4.857902 1.418258 7.318661 2.481602 6.078896 0.000000 11.780824 4.238088 6.302879 2.848217 4.857931 3.728550 7.318734 1.418256 6.078872 2.481608 8.547291 0.000000 4.240013 11.338667 3.743201 4.860585 2.930369 4.325567 1.419966 6.584447 2.573742 5.126736 2.446640 7.541053 0.000000 11.338573 4.240016 4.860263 3.743198 4.325498 2.930299 6.584309 1.419961 5.126571 2.573748 7.540815 2.446640 7.255845 0.000000 2.921618 13.141384 4.257167 7.362452 4.917841 6.148521 2.459592 8.603065 3.794219 7.294059 1.408966 9.775449 2.832583 8.905848 0.000000 13.141570 2.921619 7.362217 4.257183 6.148532 4.917801 8.603094 2.459591 7.293998 3.794227 9.775386 1.408966 8.906057 2.832586 11.046799 0.000000 2.920494 12.745201 4.904988 6.164785 4.339989 5.734833 2.458989 7.984421 3.855089 6.517070 2.828232 8.904006 1.410517 8.665086 2.462087 10.281352 0.000000 12.745093 2.920497 6.164431 4.904989 5.734767 4.339919 7.984269 2.458982 6.516892 3.855095 8.903732 2.828230 8.665092 1.410517 10.281108 2.462089 10.074689 0.000000 1.958809 13.567737 5.091920 7.286194 5.143845 6.497480 2.819172 8.877051 4.311216 7.463235 2.428385 9.916417 2.432090 9.386694 1.411075 11.257387 1.411551 10.791587 0.000000 13.567767 1.958810 7.285885 5.091930 6.497450 5.143788 8.876981 2.819167 7.463108 4.311224 9.916232 2.428384 9.386800 2.432093 11.257248 1.411076 10.791707 1.411553 11.636361 0.000000 5.105053 11.545494 2.469908 6.660159 4.010656 4.902414 2.162345 7.315437 2.636049 6.227357 1.094522 8.629893 3.429039 7.328626 2.183438 9.766910 3.922509 8.631693 3.430197 9.750849 0.000000 11.545859 5.105056 6.660046 2.469923 4.902478 4.010642 7.315596 2.162343 6.227390 2.636047 8.629996 1.094522 7.328955 3.429036 9.767091 2.183440 8.632077 3.922508 9.751153 3.430198 8.848257 0.000000 5.070043 10.795061 4.124288 4.039958 2.657346 3.991297 2.203485 6.017521 2.849848 4.525516 3.453981 6.827753 1.095809 6.865960 3.927898 8.222404 2.150104 8.255036 3.411901 8.836357 4.351155 6.498755 0.000000 10.794828 5.070051 4.039578 4.124277 3.991182 2.657263 6.017288 2.203482 4.525288 2.849851 6.827416 3.453982 6.865849 1.095812 8.222082 3.927905 8.254904 2.150110 8.836126 3.411908 6.498337 4.351153 6.635934 0.000000 6.962052 8.713685 3.270942 2.188949 1.025388 2.025014 2.781285 3.935768 2.184107 2.447771 4.179476 4.820746 2.722282 4.805396 5.179501 6.194227 4.087128 6.182585 5.123819 6.754895 4.673805 4.634755 2.085457 4.674116 0.000000 8.713542 6.962011 2.188707 3.270986 2.024956 1.025406 3.935620 2.781287 2.447625 2.184153 4.820542 4.179481 4.805327 2.722238 6.194035 5.179491 6.182499 4.087077 6.754753 5.123786 4.634512 4.673825 4.674120 2.085383 2.890865 0.000000 3.025537 13.932583 4.903088 8.386252 5.875731 7.036007 3.451229 9.496904 4.659850 8.241682 2.178422 10.716292 3.925859 9.693547 1.093284 11.953078 3.451541 11.040345 2.180891 12.083037 2.526563 10.761970 5.021092 8.936398 6.215473 6.971451 0.000000 13.932855 3.025540 8.386037 4.903106 7.036035 5.875698 9.496976 3.451229 8.241645 4.659857 10.716275 2.178423 9.693812 3.925863 11.953136 1.093285 11.040660 3.451544 12.083246 2.180894 10.761827 2.526566 8.936774 5.021099 6.971668 6.215468 12.888457 0.000000 3.022310 13.267126 5.877271 6.457674 5.007634 6.389653 3.451041 8.489321 4.748155 6.997806 3.921592 9.278052 2.178883 9.300881 3.451126 10.678903 1.093372 10.699757 2.180737 11.308359 5.015881 8.883731 2.472383 8.990781 4.554744 6.954313 4.352541 11.359845 0.000000 13.266902 3.022314 6.457271 5.877270 6.389561 5.007557 8.489097 3.451034 6.997583 4.748161 9.277686 3.921590 9.300813 2.178882 10.678553 3.451128 10.699668 1.093372 11.308136 2.180739 8.883251 5.015879 8.990850 2.472387 6.954362 4.554676 11.359412 4.352546 11.395581 0.000000 C14H10Br2N2O2 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 0 387.9699999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,7,8,19,20,9,10,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3732639 0.0396551 0.0385421 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= 9591 NPrTT= 48625 LenC2= 8030 LenP2D= 25701. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 8.00D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.811004669442 -824.478616122247 0.332388547195 -825.069521180046 -0.590905057799 -825.152136431467 -0.082615251421 -825.175025848820 -0.022889417352 -825.176429530814 -0.001403681995 -825.177013528642 -0.000583997828 -825.177031856350 -0.000018327708 -825.177035815329 -0.000003958980 -825.177036027384 -0.000000212054 -825.177036086931 -0.000000059547 -825.177036094623 -0.000000007693 -825.177036095471 -0.000000000847 -825.177036096138 -0.000000000667 -825.177036096162 -0.000000000025 -825.177036096126 0.000000000036 -825.177036096 16 8.035426757947e+02 -4.447415392786e+03 1.550869439580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082039. IVT= 169486 IEndB= 169486 NGot= 402653184 MDV= 96115818 LenX= 96115818 LenY= 96066093 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652658 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921901. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 9.69D+02 1.81D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 2.15D+02 2.76D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.12D+00 2.18D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 1.44D-03 4.78D-03. 82 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 3.30D-07 7.23D-05. 22 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 4.90D-11 8.98D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 5.58D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 468 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.964 -0.868 187.213 -0.005 -0.001 71.891 685.303 -1.144 455.270 0.003 -0.004 103.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890.700S 2018-02-21T19:44:32.000+01:00 -18.75854 -18.75853 -14.08994 -14.08990 -10.02934 -10.02934 -9.98430 -9.98429 -9.95011 -9.95010 -9.94635 -9.94634 -9.94240 -9.94239 -9.93944 -9.93944 -9.93556 -9.93556 -1.01011 -0.96588 -0.92007 -0.82418 -0.82176 -0.80050 -0.77058 -0.76451 -0.71175 -0.71093 -0.70842 -0.69476 -0.62253 -0.61745 -0.58647 -0.58528 -0.57347 -0.55089 -0.51526 -0.51046 -0.49350 -0.44865 -0.44476 -0.44020 -0.43549 -0.43418 -0.41984 -0.41263 -0.40759 -0.40717 -0.38974 -0.38186 -0.37320 -0.36626 -0.35365 -0.34558 -0.34334 -0.33613 -0.33523 -0.30987 -0.29093 -0.28439 -0.26821 -0.26821 -0.25996 -0.25927 -0.24561 -0.23862 -0.23795 -0.23013 -0.21115 -0.10652 -0.08937 -0.06920 -0.06860 -0.05973 -0.05954 -0.01640 -0.00324 0.02539 0.03581 0.03670 0.04658 0.04697 0.04987 0.05086 0.05392 0.08381 0.08554 0.08720 0.09059 0.09308 0.12918 0.14156 0.14385 0.14689 0.15251 0.15310 0.15838 0.17082 0.18227 0.18378 0.19018 0.20653 0.21040 0.22122 0.23614 0.24010 0.25160 0.26402 0.26890 0.27203 0.27980 0.28871 0.29061 0.30070 0.30712 0.30823 0.31633 0.31772 0.33102 0.33323 0.33739 0.34047 0.34641 0.34810 0.35057 0.36233 0.37201 0.37237 0.37554 0.37577 0.38264 0.38429 0.39264 0.40312 0.40609 0.40750 0.40855 0.41216 0.41327 0.41598 0.43461 0.44263 0.45233 0.45390 0.45836 0.47266 0.47314 0.47402 0.47834 0.52380 0.53204 0.53428 0.55017 0.57015 0.58880 0.58916 0.59396 0.59550 0.62770 0.63931 0.64337 0.64396 0.69666 0.70070 0.72002 0.72257 0.74329 0.74397 0.75777 0.78914 0.79467 0.80739 0.85525 0.87465 0.88035 0.89551 0.91601 0.92108 0.93812 0.94453 0.94721 0.97501 0.98524 1.00671 1.02285 1.03378 1.03789 1.07610 1.13456 1.16225 1.19900 1.23271 1.24780 1.25338 1.27877 1.33750 1.34249 1.42686 1.43591 1.50255 1.68088 1.69650 7.44078 7.48032 22.24668 22.24881 22.45559 22.46406 22.53716 22.53804 22.54854 22.55258 22.62933 22.63928 22.66933 22.67185 22.74820 22.74917 31.41192 31.50405 41.53558 41.54418 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 Br Br O O N N C C C C C C C C C C C C C C H H H H H H H H H H 0.032574 0.032570 -0.319301 -0.319278 -0.344165 -0.344161 0.289076 0.289071 0.204936 0.204914 -0.334835 -0.334835 -0.324729 -0.324725 -0.180923 -0.180924 -0.192044 -0.192048 -0.206010 -0.206011 0.284210 0.284207 0.219318 0.219319 0.356506 0.356515 0.258079 0.258078 0.257308 0.257307 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 Br Br O O N N C C C C C C C C C C C C C C 0.032574 0.032570 -0.319301 -0.319278 0.012341 0.012354 0.289076 0.289071 0.204936 0.204914 -0.050625 -0.050629 -0.105411 -0.105406 0.077156 0.077154 0.065265 0.065259 -0.206010 -0.206011 0.00000 2.49058936e-04 8.52224544e-06 -7.62230194e-05 4.60964357e+02 -8.68214766e-01 1.87212908e+02 -4.97174033e-03 -6.96467786e-04 7.18906973e+01 -6.3489 -4.9885 -2.0118 -0.0007 -0.0004 0.0005 0.6208 8.5337 14.4806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.3488 7.9774 14.4806 26.6442 64.5326 81.6943 89.2365 112.3261 147.8912 174.9395 199.2431 239.0443 250.3976 263.9396 293.0285 294.3447 321.6193 374.8325 400.9262 402.2484 461.2833 472.8426 474.3578 479.9330 520.4093 592.4653 612.0361 621.5089 621.6562 662.0365 685.4460 685.9114 698.2704 734.2741 734.3309 801.3989 821.3857 823.6002 855.8152 856.3075 917.7334 953.9709 954.1265 994.5604 994.6560 994.6860 995.7799 1037.5744 1060.5783 1063.3742 1093.0256 1117.0987 1117.1828 1191.4776 1193.0491 1214.6625 1236.9970 1282.2542 1301.3206 1310.9899 1364.2271 1368.3467 1391.4983 1393.9397 1412.7619 1469.6457 1482.6611 1517.9580 1533.2053 1553.1467 1582.6440 1593.9203 1595.9858 1598.6460 3137.8216 3137.8920 3158.5217 3158.5282 3174.6360 3174.6392 3178.9385 3178.9432 3490.9088 3505.4770 3.6178 5.1036 16.3874 13.4178 8.5102 13.8000 7.9148 10.7227 12.2075 9.5364 6.1665 17.4172 6.3276 7.0627 12.2435 5.3887 6.0556 6.3722 2.7714 2.8494 8.0637 3.3539 6.9131 3.4319 5.6196 1.4106 1.1013 7.1280 7.1353 4.9476 3.0259 7.3806 7.4367 3.2048 3.4095 7.9305 1.4138 1.4241 1.4557 1.4752 5.8338 1.3830 1.3852 4.9034 1.3570 1.3571 4.7357 4.1559 3.0295 2.3895 2.1365 1.5164 1.3969 1.2186 1.1659 3.4296 1.5400 1.8303 1.2679 1.6393 4.5309 5.1952 4.1836 3.8172 2.9565 2.2841 2.6536 11.2169 2.4634 7.2652 7.7952 6.7551 5.9550 5.9817 1.0893 1.0893 1.0889 1.0889 1.0954 1.0954 1.0972 1.0972 1.0787 1.0794 0.0001 0.0002 0.0020 0.0056 0.0209 0.0543 0.0371 0.0797 0.1573 0.1720 0.1442 0.5864 0.2337 0.2899 0.6194 0.2751 0.3691 0.5275 0.2625 0.2716 1.0109 0.4418 0.9165 0.4657 0.8967 0.2917 0.2431 1.6222 1.6247 1.2776 0.8376 2.0459 2.1364 1.0180 1.0832 3.0009 0.5620 0.5691 0.6282 0.6373 2.8949 0.7416 0.7430 2.8577 0.7910 0.7911 2.7667 2.6361 2.0077 1.5920 1.5039 1.1149 1.0272 1.0192 0.9778 2.9813 1.3884 1.7730 1.2650 1.6600 4.9683 5.7312 4.7727 4.3700 3.4766 2.9066 3.4369 15.2279 3.4118 10.3258 11.5038 10.1115 8.9369 9.0070 6.3189 6.3191 6.4004 6.4005 6.5045 6.5046 6.5327 6.5327 7.7452 7.8152 0.0074 0.0000 0.0029 0.6440 0.0000 0.0000 0.0079 12.2245 0.0000 21.6031 0.0000 4.7241 0.0000 4.1559 0.0014 50.7650 0.0001 0.0000 0.4465 0.0000 30.8685 15.6886 0.0008 0.0001 23.2868 0.0031 209.4921 0.0000 4.1277 43.1770 0.0020 13.7463 0.0000 0.0225 49.5297 43.5509 49.7003 0.0003 73.1258 0.0002 0.0000 0.4651 0.0002 149.4132 2.3231 0.0008 0.0001 0.0000 78.2305 0.0000 30.6876 26.3860 0.0020 0.0001 34.5269 0.0000 3.1536 0.0000 0.1764 0.0000 49.8276 0.0000 119.2910 0.0000 1263.7657 0.0000 83.4050 315.4837 0.0006 0.0001 47.8425 0.0001 203.9496 0.0001 25.0669 1.0994 0.3907 0.4043 2.1517 6.6668 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