Gaussian 09 GINC-KIMIK2026 CBGUSER 000093638 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.05649999999986 0 1 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,10,4,11,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27BrN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s3;s11;s11;s12;s13;s14s15;s6;s7;s8;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17354.inp" -scrdir="/scratch/" chk=000093638.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000093638 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 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 10 3 5 11 6 7 10 8 9 8 17 9 18 19 20 21 22 12 13 14 23 15 24 16 25 16 26 27 1.9454 1.2535 1.3985 1.4055 1.395 1.3949 1.4912 1.3948 1.3949 1.3949 1.0869 1.3949 1.0868 1.0869 1.0869 1.0941 1.0942 1.3915 1.3915 1.3949 1.0867 1.3948 1.0868 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 4 4 21 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 5 11 7 10 10 8 9 9 8 17 17 9 18 18 6 19 19 7 20 20 4 21 22 21 22 22 12 13 13 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 109.9818 110.0049 119.9919 120.046 119.9621 119.989 120.0107 120.0003 120.007 120.7231 119.2699 120.0011 120.73 119.2689 119.9972 120.5477 119.4551 120.0024 120.5456 119.4519 109.5527 107.1462 107.1547 112.1905 112.2082 108.3405 119.764 119.7521 120.4838 119.7475 120.7287 119.5237 119.7687 120.7186 119.5127 120.0056 119.9983 119.9961 119.9926 120.0058 120.0016 120.0018 119.9979 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 2 2 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 17 17 4 4 18 18 3 3 13 13 3 3 12 12 11 11 23 23 11 11 24 24 12 12 25 25 13 13 26 26 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 5 5 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 8 9 12 13 8 17 8 17 9 18 9 18 1 21 22 1 21 22 6 19 6 19 7 20 7 20 5 19 5 19 5 20 5 20 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 179.987 -89.9895 89.9468 89.9867 -89.8722 0.0227 179.9772 179.9635 -0.082 -0.0133 -179.9819 -179.9541 0.0772 90.0055 -28.8594 -151.1079 -90.0537 151.0814 28.8329 179.9411 -0.0834 0.0047 179.9802 -179.9316 0.0853 0.0047 -179.9783 -0.0184 -179.9942 -179.9736 0.0506 -0.0004 179.9828 179.9687 -0.0481 -179.8769 0.1446 -0.0191 -179.9976 179.8859 -0.1422 0.028 179.9999 0.0028 -179.9984 179.9816 -0.0196 -0.0208 179.9887 -179.993 0.0165 0.0043 -179.9938 -179.9945 0.0074 0.0047 -179.9972 179.9953 -0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6136 LenP2D= 20371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.83D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00707 0.00885 0.01618 0.01928 0.02063 0.02127 0.02144 0.02151 0.02153 0.02156 0.02157 0.02160 0.02160 0.02169 0.02180 0.02188 0.02195 0.02280 0.02396 0.02646 0.04800 0.07276 0.07515 0.12287 0.13427 0.14012 0.15966 0.15994 0.15999 0.16002 0.16004 0.16011 0.16047 0.16077 0.16264 0.20771 0.21058 0.21986 0.22104 0.22702 0.22995 0.23873 0.24025 0.25155 0.26924 0.30028 0.33024 0.34286 0.34353 0.34600 0.35118 0.35136 0.35171 0.35180 0.35215 0.35248 0.35267 0.35353 0.35994 0.41867 0.42189 0.42561 0.42746 0.45027 0.45298 0.45924 0.46480 0.46497 0.46593 0.47259 0.48065 0.48753 0.50479 0.85721 RFO step: Lambda=-3.81426258D-07. 1 2 3 0.00183544 0.00000171 0.00000000 0.00000117 0.00000084 0.00000084 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 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 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 3.91991 2.47454 2.70794 2.70732 2.68430 2.69303 2.82378 2.68372 2.69318 2.65848 2.07128 2.65096 2.07251 2.06862 2.06714 2.07685 2.07693 2.68377 2.69294 2.66560 2.06919 2.65782 2.06771 2.67341 2.06962 2.68266 2.07071 2.07063 1.99488 2.00128 2.07623 2.10469 2.10217 2.00990 2.18253 2.09075 2.10208 2.08680 2.09429 2.11217 2.07844 2.09254 2.09795 2.06315 2.12209 2.08718 2.07193 2.12408 1.94956 1.79484 1.79282 1.98419 1.98427 1.93955 2.00700 2.18125 2.09493 2.09632 2.06432 2.12255 2.08528 2.07272 2.12519 2.09216 2.09438 2.09664 2.10263 2.09160 2.08896 2.09506 2.09489 2.09323 3.13961 3.13500 -0.00569 3.14042 -0.00203 -0.00375 3.13117 3.12209 -0.02617 0.00373 -3.13004 -3.12214 0.02728 1.59542 -0.42620 -2.66868 -1.56216 2.69941 0.45693 -3.13788 0.00112 0.00285 -3.14133 3.13777 -0.00164 -0.00288 3.14090 0.00050 -3.13842 -3.13440 0.00987 -0.00042 3.13891 3.13328 -0.01057 3.14124 0.00022 0.00046 -3.14056 -3.14078 0.00052 -0.00008 3.14122 -0.00047 3.14144 3.14053 -0.00075 -0.00028 3.14112 -3.14157 -0.00017 0.00011 -3.14071 3.14138 0.00056 0.00027 3.14109 -3.14113 -0.00030 -0.00001 0.00005 0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00006 0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00005 -0.00010 0.00003 0.00007 0.00000 0.00009 -0.00001 -0.00007 0.00001 0.00000 0.00021 -0.00014 0.00000 -0.00009 0.00009 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00005 -0.00007 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00011 0.00005 -0.00004 -0.00005 0.00009 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00018 0.00004 0.00002 -0.00005 0.00009 -0.00002 0.00008 -0.00005 0.00008 -0.00002 0.00001 0.00009 0.00000 0.00001 0.00000 0.00004 0.00002 0.00017 -0.00009 0.00001 0.00002 -0.00001 0.00006 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00015 -0.00034 0.00000 -0.00006 0.00005 0.00013 -0.00016 0.00002 0.00008 -0.00003 -0.00005 -0.00009 0.00007 0.00002 -0.00007 0.00015 -0.00008 0.00005 0.00002 -0.00008 0.00005 -0.00008 -0.00008 0.00007 0.00006 -0.00005 0.00017 -0.00023 0.00005 0.00000 -0.00015 0.00015 -0.00005 0.00001 0.00004 -0.00008 0.00009 -0.00001 0.00003 0.00001 -0.00005 0.00005 0.00004 -0.00009 0.00041 0.00083 0.00141 0.00149 0.00169 -0.00021 -0.00001 -0.00036 -0.00015 0.00014 -0.00015 0.00028 -0.00001 0.00007 0.00009 0.00003 -0.00008 -0.00006 -0.00012 0.00031 0.00026 -0.00024 -0.00028 -0.00044 -0.00048 0.00016 0.00013 0.00026 0.00031 0.00006 0.00011 -0.00012 -0.00008 0.00018 0.00021 0.00038 0.00030 0.00018 0.00011 -0.00044 -0.00043 -0.00024 -0.00023 -0.00007 -0.00008 0.00001 0.00000 0.00018 0.00007 0.00017 0.00006 0.00001 -0.00005 0.00002 -0.00005 -0.00006 0.00000 0.00004 0.00011 -0.00029 0.00004 -0.00009 -0.00003 -0.00009 -0.00005 -0.00003 -0.00009 0.00006 0.00013 0.00000 0.00005 -0.00007 -0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00008 -0.00025 0.00008 0.00014 -0.00005 0.00017 -0.00004 -0.00018 0.00003 0.00001 0.00055 -0.00012 0.00001 -0.00038 0.00038 0.00005 0.00013 -0.00017 0.00001 -0.00015 0.00013 -0.00007 0.00021 -0.00014 0.00008 0.00035 -0.00043 0.00015 -0.00010 -0.00005 0.00000 0.00011 0.00000 -0.00011 0.00007 -0.00004 0.00001 -0.00014 0.00012 -0.00012 -0.00037 0.00049 0.00000 0.00009 -0.00009 0.00007 0.00000 -0.00007 -0.00013 0.00029 -0.00016 0.00006 0.00018 -0.00024 0.00059 -0.00138 -0.00261 -0.00070 -0.00002 -0.00007 -0.00064 0.00021 -0.00036 0.00008 0.00048 -0.00019 0.00020 0.00100 0.00094 0.00104 0.00128 0.00122 0.00132 -0.00044 -0.00045 0.00073 0.00071 0.00057 0.00057 -0.00071 -0.00071 -0.00033 -0.00032 0.00024 0.00025 0.00031 0.00031 -0.00008 -0.00009 -0.00001 0.00042 -0.00065 -0.00022 -0.00043 -0.00063 0.00027 0.00008 0.00059 0.00048 0.00014 0.00003 0.00016 0.00019 0.00037 0.00040 -0.00015 -0.00072 -0.00004 -0.00062 -0.00023 0.00035 -0.00026 0.00032 -0.00011 0.00008 -0.00007 -0.00008 -0.00001 -0.00007 0.00005 -0.00013 0.00013 0.00011 0.00001 0.00013 -0.00007 -0.00002 -0.00003 0.00001 0.00005 0.00016 -0.00017 -0.00024 0.00010 0.00013 0.00001 0.00022 -0.00004 -0.00016 0.00003 0.00003 0.00069 -0.00046 0.00001 -0.00044 0.00043 0.00018 -0.00003 -0.00015 0.00009 -0.00018 0.00009 -0.00016 0.00028 -0.00012 0.00001 0.00050 -0.00051 0.00020 -0.00008 -0.00012 0.00004 0.00003 -0.00008 -0.00004 0.00013 -0.00009 0.00019 -0.00037 0.00018 -0.00013 -0.00052 0.00065 -0.00006 0.00010 -0.00005 -0.00002 0.00009 -0.00008 -0.00009 0.00030 -0.00021 0.00012 0.00022 -0.00033 0.00100 -0.00055 -0.00120 0.00079 0.00167 -0.00029 -0.00065 -0.00015 -0.00051 0.00022 0.00032 0.00009 0.00020 0.00106 0.00102 0.00107 0.00120 0.00116 0.00120 -0.00013 -0.00018 0.00049 0.00043 0.00013 0.00010 -0.00055 -0.00058 -0.00007 -0.00001 0.00030 0.00036 0.00019 0.00023 0.00009 0.00012 0.00037 0.00072 -0.00047 -0.00011 -0.00088 -0.00107 0.00004 -0.00015 0.00051 0.00041 0.00014 0.00004 0.00034 0.00026 0.00053 0.00045 -0.00014 -0.00078 -0.00003 -0.00067 -0.00029 0.00035 -0.00021 0.00042 3.91980 2.47462 2.70787 2.70724 2.68430 2.69296 2.82383 2.68359 2.69332 2.65858 2.07129 2.65109 2.07244 2.06860 2.06711 2.07686 2.07698 2.68392 2.69277 2.66537 2.06929 2.65795 2.06772 2.67363 2.06957 2.68249 2.07074 2.07065 1.99557 2.00082 2.07624 2.10424 2.10260 2.01008 2.18251 2.09060 2.10217 2.08662 2.09438 2.11201 2.07873 2.09242 2.09795 2.06365 2.12158 2.08739 2.07185 2.12395 1.94960 1.79487 1.79274 1.98415 1.98439 1.93947 2.00719 2.18089 2.09511 2.09619 2.06380 2.12320 2.08522 2.07283 2.12514 2.09214 2.09448 2.09656 2.10253 2.09190 2.08875 2.09518 2.09510 2.09290 3.14061 3.13445 -0.00689 3.14122 -0.00035 -0.00404 3.13052 3.12194 -0.02669 0.00395 -3.12971 -3.12204 0.02748 1.59648 -0.42517 -2.66761 -1.56097 2.70057 0.45813 -3.13801 0.00093 0.00334 -3.14090 3.13790 -0.00154 -0.00343 3.14032 0.00043 -3.13842 -3.13410 0.01023 -0.00023 3.13914 3.13337 -0.01045 -3.14158 0.00094 0.00000 -3.14067 3.14152 -0.00055 -0.00005 3.14107 0.00004 -3.14134 3.14067 -0.00071 0.00006 3.14138 -3.14104 0.00028 -0.00003 -3.14149 3.14135 -0.00011 -0.00002 3.14144 -3.14134 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000038 0.005847 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.921268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 10 3 5 11 6 7 10 8 9 8 17 9 18 19 20 21 22 12 13 14 23 15 24 16 25 16 26 27 2.0743 1.3095 1.433 1.4327 1.4205 1.4251 1.4943 1.4202 1.4252 1.4068 1.0961 1.4028 1.0967 1.0947 1.0939 1.099 1.0991 1.4202 1.425 1.4106 1.095 1.4065 1.0942 1.4147 1.0952 1.4196 1.0958 1.0957 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 2 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 4 4 21 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 5 11 7 10 10 8 9 9 8 17 17 9 18 18 6 19 19 7 20 20 4 21 22 21 22 22 12 13 13 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 114.298 114.6648 118.959 120.5896 120.4453 115.1587 125.0499 119.7913 120.4404 119.5647 119.9938 121.0186 119.086 119.8939 120.2034 118.2098 121.5866 119.5868 118.7126 121.7005 111.7014 102.8367 102.7211 113.6858 113.69 111.1282 114.9928 124.9766 120.0306 120.1101 118.277 121.613 119.4775 118.7583 121.7642 119.8718 119.9994 120.1288 120.4717 119.8399 119.6884 120.0384 120.0281 119.9335 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 3 3 2 2 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 17 17 4 4 18 18 3 3 13 13 3 3 12 12 11 11 23 23 11 11 24 24 12 12 25 25 13 13 26 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 5 5 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 8 9 12 13 8 17 8 17 9 18 9 18 1 21 22 1 21 22 6 19 6 19 7 20 7 20 5 19 5 19 5 20 5 20 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 179.8866 179.6221 -0.3261 179.933 -0.1162 -0.2151 179.4028 178.8824 -1.4996 0.2137 -179.3379 -178.8852 1.5632 91.4106 -24.4192 -152.904 -89.5053 154.6649 26.1802 -179.7875 0.0641 0.1636 -179.9848 179.7807 -0.0937 -0.1652 179.9603 0.0286 -179.8179 -179.5877 0.5658 -0.0243 179.8463 179.5237 -0.6057 -180.02 0.0127 0.0265 -179.9408 180.0466 0.0299 -0.0048 179.9784 -0.027 -180.0089 179.9392 -0.0427 -0.0162 179.9728 -179.9989 -0.0099 0.006 -179.9497 179.9879 0.0322 0.0157 179.9715 -179.9732 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.05649999999986 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,10,4,11,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27BrN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s3;s11;s11;s12;s13;s14s15;s6;s7;s8;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.591073 0.000000 6.790344 1.253504 0.000000 2.819554 4.188315 4.763886 0.000000 5.262465 1.398459 2.173710 2.789857 0.000000 3.590104 3.693727 4.266351 1.394977 2.415917 0.000000 3.589512 3.694015 4.266349 1.394894 2.416060 2.416000 0.000000 4.770729 2.418933 3.036005 2.416155 1.394839 1.394860 2.789830 0.000000 4.770328 2.419261 3.035987 2.416028 1.394913 2.789674 1.394879 2.416000 0.000000 1.945358 5.679530 6.219808 1.491215 4.281072 2.500556 2.499431 3.782155 3.781368 0.000000 8.190341 2.179968 1.405537 6.135899 3.440520 5.585166 5.585423 4.276518 4.276837 7.604773 0.000000 8.961179 3.036815 2.419447 6.921623 4.270827 6.588403 6.129808 5.345396 4.768709 8.375634 1.391521 0.000000 8.960468 3.035695 2.419265 6.920516 4.269773 6.128316 6.587705 4.767140 5.344816 8.374810 1.391478 2.416000 0.000000 10.341837 4.266829 3.694196 8.281142 5.578984 7.882069 7.503287 6.588000 6.129749 9.745768 2.410067 1.394936 2.789573 0.000000 10.341149 4.266115 3.694125 8.280199 5.578211 7.501739 7.881783 6.128157 6.587906 9.745027 2.410186 2.789939 1.394817 2.416000 0.000000 10.966813 4.763876 4.188481 8.882748 6.128874 8.280170 8.280865 6.920411 6.921226 10.362744 2.782946 2.416136 2.415817 1.394899 1.394832 0.000000 3.652497 4.563463 5.083017 2.162522 3.395924 1.086892 3.405811 2.146962 3.876503 2.720361 6.349981 7.453856 6.717636 8.704067 8.082524 8.980207 0.000000 3.651625 4.563733 5.082885 2.162466 3.395984 3.405808 1.086826 3.876592 2.146914 2.718643 6.350242 6.719208 7.453252 8.084346 8.704000 8.981195 4.312200 0.000000 5.545951 2.660514 3.160576 3.397383 2.160527 2.148926 3.876657 1.086863 3.404611 4.648117 4.190128 5.421149 4.355404 6.536404 5.683801 6.647024 2.460724 4.963440 0.000000 5.545403 2.660988 3.160499 3.397267 2.160588 3.876522 2.148927 3.404605 1.086883 4.647032 4.190650 4.357294 5.420960 5.685948 6.536906 6.648467 4.963371 2.460652 4.308801 0.000000 2.497313 6.176693 6.788877 2.157159 4.802546 2.667739 3.375771 4.040112 4.538833 1.094141 8.148551 9.023921 8.782399 10.363944 10.154318 10.874293 2.478690 3.712420 4.731407 5.478798 0.000000 2.497456 6.176239 6.788205 2.157402 4.802144 3.376850 2.666306 4.539420 4.038799 1.094175 8.147949 8.782637 9.022584 10.154587 10.362789 10.873877 3.714223 2.476327 5.479710 4.729576 1.774200 0.000000 8.619256 3.160697 2.659983 6.647964 4.184641 6.536471 5.685227 5.420695 4.356620 8.052362 2.159342 1.086743 3.404088 2.149632 3.876654 3.397715 7.490237 6.126405 5.706296 3.742554 8.795259 8.348914 0.000000 8.617763 3.158621 2.659545 6.645726 4.182547 5.682613 6.534661 4.353927 5.419063 8.050651 2.159229 3.404064 1.086783 3.876328 2.149440 3.397411 6.123730 7.488523 3.739527 5.705121 8.347817 8.793079 4.307400 0.000000 11.024761 5.090720 4.570691 8.991115 6.352536 8.712229 8.095200 7.460640 6.729802 10.433705 3.394905 2.154131 3.875634 1.086061 3.400162 2.154075 9.586311 8.566476 7.495500 6.138867 11.109035 10.760005 2.473473 4.962386 0.000000 11.023531 5.089609 4.570544 8.989497 6.351269 8.092917 8.711384 6.727556 7.460072 10.432396 3.395036 3.876030 2.154129 3.400237 1.086091 2.154098 8.563813 9.585715 6.136002 7.495624 10.759132 11.107376 4.962743 2.473331 4.297100 0.000000 12.051213 5.822334 5.274605 9.960237 7.197634 9.345990 9.346770 7.977997 7.978892 11.442415 3.869070 3.400362 3.400102 2.154146 2.154111 1.086124 10.029144 10.030281 7.666632 7.668223 11.945273 11.944897 4.293279 4.293035 2.480894 2.480970 0.000000 1.4956411 0.1172477 0.1167005 -9.92538 -9.91761 -9.91758 -9.91703 -9.91700 -9.91240 -9.91236 -9.91132 -9.91131 -9.90702 -1.01097 -0.82144 -0.80022 -0.77276 -0.74336 -0.69788 -0.69404 -0.69103 -0.64910 -0.60120 -0.57596 -0.56382 -0.55183 -0.52564 -0.49587 -0.45623 -0.45399 -0.43972 -0.42881 -0.41833 -0.40446 -0.39975 -0.39587 -0.38769 -0.38345 -0.38306 -0.34714 -0.34560 -0.33422 -0.32727 -0.32045 -0.31971 -0.30642 -0.24955 -0.24661 -0.23894 -0.23779 -0.23750 -0.22354 -0.19687 -0.11323 -0.06415 -0.04861 -0.04213 -0.03739 -0.01202 0.04102 0.04522 0.05751 0.08969 0.09666 0.10093 0.10327 0.11410 0.12797 0.12935 0.13420 0.13963 0.14558 0.14867 0.15783 0.16359 0.17978 0.18360 0.20016 0.20676 0.21720 0.21892 0.22880 0.25073 0.26462 0.26482 0.27173 0.28190 0.28868 0.29881 0.29971 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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 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 -14.06903 -14.06851 -9.95043 -9.94461 -9.93976 -9.92538 -9.91761 -9.91758 -9.91703 -9.91700 -9.91240 -9.91236 -9.91132 -9.91131 -9.90702 -1.01097 -0.82144 -0.80022 -0.77276 -0.74336 -0.69788 -0.69404 -0.69103 -0.64910 -0.60120 -0.57596 -0.56382 -0.55183 -0.52564 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-112.4686 0.0000 -10.7359 -0.0083 3.7239 10.0360 -13.7599 0.0000 -10.7359 -0.0083 279.6598 0.0212 43.0085 62.8758 0.0094 80.3810 53.1816 0.0013 19.4912 0.0148 -8558.2784 -545.7427 -463.4441 -0.1209 -601.9226 -0.1273 -0.0440 -242.9267 -0.0145 -1420.3799 -1662.2562 -196.2002 -0.0716 -108.4660 -0.0282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.05649999999986 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,10,4,11,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27BrN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s3;s11;s11;s12;s13;s14s15;s6;s7;s8;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.831062 0.000000 7.514379 1.309472 0.000000 2.971196 4.270126 5.014468 0.000000 5.470491 1.432982 2.304866 2.840922 0.000000 3.772397 3.715659 4.752822 1.420472 2.450743 0.000000 3.752845 3.791379 4.189783 1.425092 2.444028 2.451305 0.000000 4.968630 2.408451 3.574697 2.453919 1.420166 1.406806 2.823432 0.000000 4.954299 2.535790 2.790405 2.461544 1.425171 2.836055 1.402825 2.461541 0.000000 2.074327 5.763852 6.483883 1.494281 4.335062 2.531979 2.534136 3.823430 3.826460 0.000000 8.880776 2.309321 1.432652 6.401666 3.610608 6.007030 5.621890 4.717632 4.223044 7.883190 0.000000 9.756797 3.576102 2.405973 7.357567 4.710422 7.158732 6.380521 5.953248 4.994193 8.797008 1.420188 0.000000 9.547220 2.796091 2.534541 7.064525 4.228971 6.400171 6.519738 5.011078 5.171411 8.557424 1.425045 2.464425 0.000000 11.116327 4.759068 3.716719 8.719669 6.006034 8.434606 7.780542 7.167121 6.388283 10.173536 2.452876 1.410576 2.841035 0.000000 10.927937 4.198926 3.792877 8.468804 5.630878 7.797472 7.888615 6.402537 6.520800 9.962158 2.445689 2.827892 1.406456 2.455060 0.000000 11.650435 5.008016 4.256450 9.211985 6.391406 8.715019 8.445408 7.359864 7.044147 10.699189 2.827643 2.445188 2.453242 1.414710 1.419601 0.000000 3.807505 4.581204 5.713229 2.180718 3.444173 1.096074 3.445343 2.173052 3.932101 2.742143 6.890508 8.108966 7.128030 9.338996 8.498628 9.512601 0.000000 3.763014 4.696358 4.876957 2.180194 3.440287 3.441922 1.096726 3.920092 2.168940 2.735533 6.295877 6.869168 7.325627 8.279634 8.654870 9.079822 4.347295 0.000000 5.771771 2.568415 3.868788 3.455793 2.164461 2.188753 3.917692 1.094665 3.441829 4.718055 4.752875 6.104920 4.725004 7.183256 6.052453 7.162594 2.528185 5.014389 0.000000 5.745309 2.781862 2.496350 3.462088 2.173846 3.929668 2.185688 3.443853 1.093885 4.717888 3.856922 4.344880 5.026815 5.755307 6.277810 6.588298 5.025713 2.524342 4.328886 0.000000 2.554147 6.264928 7.120547 2.181781 4.879246 2.708382 3.438303 4.095347 4.613668 1.099021 8.475760 9.483438 9.017525 10.830447 10.420847 11.255000 2.498191 3.759569 4.817932 5.577016 0.000000 2.552416 6.296998 6.852717 2.181864 4.875260 3.430480 2.714396 4.603273 4.096372 1.099061 8.276753 9.062027 9.079392 10.460845 10.470233 11.100734 3.757833 2.500874 5.568240 4.816881 1.812889 0.000000 9.458427 3.867487 2.566069 7.149345 4.739643 7.164934 6.021367 6.096313 4.700971 8.521888 2.165471 1.094970 3.444564 2.192696 3.922447 3.448744 8.183477 6.350659 6.433586 3.867836 9.292491 8.670433 0.000000 9.081845 2.502770 2.781029 6.616794 3.867847 5.774757 6.284890 4.368002 5.033285 8.088930 2.174481 3.446467 1.094185 3.934933 2.189889 3.455678 6.387188 7.198027 3.897335 5.123772 8.445244 8.709203 4.331027 0.000000 11.850472 5.717721 4.581417 9.510706 6.886106 9.333764 8.475665 8.113204 7.111606 10.932891 3.445524 2.175776 3.936225 1.095194 3.448428 2.180886 10.275902 8.868310 8.198332 6.363447 11.641617 11.144428 2.532174 5.030117 0.000000 11.544125 4.885664 4.696740 9.108362 6.307007 8.302363 8.658714 6.895566 7.329079 10.590746 3.440755 3.923638 2.170836 3.445180 1.095772 2.181024 8.898213 9.489629 6.386698 7.192560 10.967646 11.168376 5.018219 2.527775 4.350362 0.000000 12.730221 6.084725 5.351864 10.303240 7.477998 9.781813 9.540333 8.415283 8.138724 11.791640 3.923368 3.438347 3.442883 2.180248 2.183635 1.095729 10.556182 10.165578 8.167359 7.666133 12.337386 12.195542 4.358956 4.361175 2.512768 2.509083 0.000000 1.7021676 0.1052979 0.1029477 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6051 LenP2D= 20037. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 7.57D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -623.725037513189 -623.636223585702 0.088813927487 -623.863709757734 -0.227486172031 -623.941772118743 -0.078062361009 -623.949427774435 -0.007655655692 -623.955401527799 -0.005973753364 -623.955586162426 -0.000184634627 -623.955651644330 -0.000065481904 -623.955666259083 -0.000014614753 -623.955666431833 -0.000000172750 -623.955666460149 -0.000000028316 -623.955666466219 -0.000000006070 -623.955666466607 -0.000000000388 -623.955666466631 -0.000000000024 -623.955666466643 -0.000000000012 -623.955666467 15 6.130732237952e+02 -3.269398590762e+03 1.120088160239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 939524096 MDV= 797668964 LenX= 797668964 LenY= 797635034 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.20551050e-01 2.52135479e-04 7.53529464e-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 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012751571 -0.000012125 -0.030559630 -0.010620831 0.000031644 0.036432356 0.014599082 -0.000075164 -0.036831589 -0.018271278 -0.000063477 0.002825812 -0.028284621 -0.000037396 0.006652993 0.003901028 0.007900550 0.001768379 0.004114975 -0.007880072 0.001820288 0.000503735 0.014074130 0.001533587 0.000573663 -0.014069002 0.001530944 0.003984236 0.000119988 0.024649527 0.020941755 -0.000034089 -0.006881948 -0.000444908 -0.015876353 -0.001693229 -0.000565090 0.015998558 -0.001695037 0.004311502 -0.007343275 -0.000092404 0.004365351 0.007355991 -0.000077927 0.014750712 -0.000043970 0.001281044 -0.004019271 0.004602616 -0.001087214 -0.004041716 -0.004634498 -0.001088492 0.004713752 0.003938379 0.000644015 0.004714063 -0.003927413 0.000645131 -0.002210060 0.004382878 -0.000180814 -0.002157034 -0.004364605 -0.000194677 -0.004850439 -0.004102058 -0.000565715 -0.004850330 0.004077927 -0.000565057 0.002592467 -0.005742124 0.000594074 0.002572598 0.005723723 0.000591399 0.006428229 -0.000000764 0.000544183 0.036831589 0.010091903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.999499187852 -623.999581248132 -0.000082060280 -623.999580416359 0.000000831774 -623.999583194508 -0.000002778150 -623.999584442766 -0.000001248258 -623.999584525021 -0.000000082255 -623.999584527852 -0.000000002830 -623.999584528567 -0.000000000715 -623.999584528608 -0.000000000041 -623.999584528618 -0.000000000010 -623.999584529 10 6.119799666586e+02 -3.223629404918e+03 1.098060879860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 939524096 MDV= 797668964 LenX= 797668964 LenY= 797635034 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= 16836 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 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 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21572 0.76827 1.28116 1.35765 1.00176 0.51054 0.56163 0.26317 0.02827 0.03256 0.02158 1.15996 0.82996 0.90237 0.85600 0.94044 1.09951 0.79853 0.08625 0.16502 0.27569 1.15996 0.82996 0.90296 0.85557 0.94545 1.10058 0.79100 0.08480 0.17145 0.27433 1.17441 0.81404 0.76068 0.37130 0.89059 0.92150 0.76878 -0.19438 -0.24484 0.21702 1.17443 0.81401 0.77269 0.35838 0.84821 0.93526 0.78777 0.00356 -0.08319 0.21829 1.17440 0.81406 0.75460 0.55014 0.92801 0.92626 0.75512 0.08946 0.10196 0.23857 1.17441 0.81403 0.75430 0.56001 0.92363 0.93171 0.75121 0.04583 0.13005 0.23601 1.17441 0.81402 0.75732 0.55208 0.92629 0.94036 0.73854 0.05588 0.15395 0.22900 1.17438 0.81406 0.75525 0.54277 0.93341 0.93759 0.74191 0.04148 0.12968 0.21932 1.17444 0.81410 0.72402 0.90535 0.88579 0.98005 0.72870 0.12763 0.34029 0.17520 1.17442 0.81404 0.77271 0.34555 0.84418 0.93552 0.79534 0.00427 -0.08634 0.22253 1.17442 0.81405 0.75877 0.54792 0.92622 0.93843 0.73566 0.05095 0.16118 0.22979 1.17439 0.81409 0.75663 0.53777 0.93203 0.93632 0.74032 0.03677 0.14424 0.22064 1.17441 0.81418 0.75677 0.51882 0.92087 0.93087 0.75461 0.02128 0.06605 0.24501 1.17442 0.81414 0.75656 0.52793 0.91755 0.93503 0.75056 -0.01410 0.09260 0.24493 1.17445 0.81415 0.75967 0.53447 0.94308 0.91069 0.73793 0.14853 -0.02777 0.23813 0.51450 0.24589 0.51424 0.24865 0.51141 0.23404 0.50900 0.21263 0.51024 0.20251 0.51018 0.20168 0.51186 0.23572 0.50963 0.21438 0.51523 0.25138 0.51504 0.25424 0.51520 0.25204 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 Br N N C C C C C C C C C C C C C H H H H H H H H H H H -0.042310 -0.113722 -0.116071 0.520896 0.170588 -0.332581 -0.321186 -0.341860 -0.289842 -0.855565 0.177791 -0.337398 -0.293209 -0.202862 -0.199621 -0.233340 0.239613 0.237105 0.254549 0.278369 0.287244 0.288131 0.252426 0.275990 0.233392 0.230719 0.232754 0.00000 9.12696325e-01 4.72168654e-03 7.87539915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3198 0.0120 2.0017 3.0641 -95.2463 -91.7392 -109.2629 -0.8664 -13.0620 0.7828 3.5032 7.0103 -10.5134 -0.8664 -13.0620 0.7828 378.5067 1.8117 39.7766 68.4759 1.9467 83.4763 59.0652 0.7543 17.1650 1.7084 -9813.4520 -590.4000 -354.1421 32.9304 -762.3882 51.9923 -19.2015 -292.0882 -28.7043 -1595.3625 -1800.2910 -185.9686 0.1461 -125.2799 24.3821 0 -623.9995845 5.973E-9 5.125E-5 2.60451,5.2119707,-7.8164807,-0.6441528,-9.7112483,0.582018 C01 [X(C13H11Br1N2)] 0.9126963 0.0047217 0.7875399 @ -0.000002031 -0.000008849 0.000009070 -0.000006735 -0.000034630 -0.000045150 0.000088046 -0.000010815 -0.000003622 0.000016317 -0.000069749 -0.000000196 -0.000002081 0.000108428 0.000086652 -0.000056406 0.000019417 0.000041056 -0.000059610 0.000002566 -0.000001773 0.000129211 -0.000067171 -0.000033513 -0.000024784 -0.000014170 -0.000017138 0.000004886 0.000071483 0.000005854 0.000028253 0.000019789 -0.000033680 0.000202766 -0.000069390 0.000023859 -0.000162296 -0.000055609 0.000030322 -0.000158160 -0.000044194 0.000002154 0.000096806 -0.000018770 0.000000658 -0.000014228 0.000091647 -0.000032915 -0.000021118 -0.000005356 -0.000019450 0.000028274 0.000008655 -0.000002936 -0.000054616 0.000018387 -0.000001467 -0.000002371 0.000013531 -0.000002952 0.000008989 0.000004592 -0.000008836 -0.000011295 -0.000004635 0.000008410 -0.000072090 0.000003552 0.000006461 0.000010560 0.000007871 -0.000021157 -0.000001017 0.000007928 -0.000012159 0.000032577 -0.000003391 0.000001824 0.000002156 0.000028884 0.000020623 264.05649999999986 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,10,4,11,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27BrN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s3;s11;s11;s12;s13;s14s15;s6;s7;s8;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000093638 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.05649999999986 0 1 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,10,4,11,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27BrN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s3;s11;s11;s12;s13;s14s15;s6;s7;s8;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18240.inp" -scrdir="/scratch/" chk=000093638-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093638 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 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000261 0.000066 0.031127 0.010466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.326200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.5889720466 183 423 183 55 55 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 27 27 27 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 0 264.05649999999986 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,10,4,11,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27BrN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s3;s11;s11;s12;s13;s14s15;s6;s7;s8;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.831062 0.000000 7.514378 1.309472 0.000000 2.971196 4.270126 5.014468 0.000000 5.470490 1.432982 2.304866 2.840922 0.000000 3.772396 3.715660 4.752822 1.420472 2.450744 0.000000 3.752845 3.791379 4.189783 1.425092 2.444028 2.451305 0.000000 4.968630 2.408452 3.574697 2.453919 1.420166 1.406806 2.823433 0.000000 4.954299 2.535790 2.790405 2.461545 1.425171 2.836055 1.402826 2.461541 0.000000 2.074328 5.763852 6.483882 1.494281 4.335061 2.531978 2.534136 3.823429 3.826460 0.000000 8.880776 2.309321 1.432652 6.401666 3.610609 6.007031 5.621891 4.717633 4.223044 7.883189 0.000000 9.756796 3.576102 2.405973 7.357567 4.710422 7.158732 6.380521 5.953249 4.994192 8.797008 1.420187 0.000000 9.547220 2.796091 2.534541 7.064525 4.228972 6.400171 6.519738 5.011078 5.171411 8.557423 1.425045 2.464425 0.000000 11.116327 4.759067 3.716718 8.719669 6.006034 8.434606 7.780542 7.167121 6.388283 10.173535 2.452876 1.410576 2.841034 0.000000 10.927937 4.198926 3.792877 8.468803 5.630878 7.797473 7.888615 6.402537 6.520800 9.962157 2.445689 2.827892 1.406456 2.455061 0.000000 11.650434 5.008015 4.256449 9.211984 6.391405 8.715020 8.445408 7.359864 7.044146 10.699188 2.827643 2.445188 2.453241 1.414710 1.419601 0.000000 3.807505 4.581204 5.713229 2.180717 3.444173 1.096074 3.445344 2.173052 3.932101 2.742143 6.890508 8.108967 7.128031 9.338996 8.498628 9.512601 0.000000 3.763014 4.696358 4.876957 2.180194 3.440287 3.441922 1.096725 3.920092 2.168941 2.735533 6.295878 6.869168 7.325627 8.279634 8.654871 9.079822 4.347295 0.000000 5.771771 2.568416 3.868788 3.455792 2.164461 2.188753 3.917692 1.094664 3.441828 4.718055 4.752876 6.104920 4.725004 7.183256 6.052453 7.162594 2.528185 5.014389 0.000000 5.745309 2.781861 2.496350 3.462088 2.173846 3.929667 2.185688 3.443853 1.093885 4.717888 3.856922 4.344880 5.026814 5.755306 6.277810 6.588298 5.025713 2.524342 4.328885 0.000000 2.554148 6.264929 7.120547 2.181781 4.879246 2.708382 3.438303 4.095348 4.613669 1.099021 8.475760 9.483438 9.017526 10.830447 10.420847 11.255000 2.498191 3.759569 4.817932 5.577016 0.000000 2.552416 6.296998 6.852717 2.181864 4.875259 3.430479 2.714395 4.603273 4.096372 1.099061 8.276753 9.062027 9.079392 10.460844 10.470233 11.100734 3.757833 2.500874 5.568239 4.816881 1.812888 0.000000 9.458426 3.867487 2.566069 7.149345 4.739643 7.164934 6.021367 6.096313 4.700971 8.521888 2.165471 1.094970 3.444564 2.192695 3.922447 3.448743 8.183477 6.350659 6.433586 3.867836 9.292491 8.670433 0.000000 9.081844 2.502770 2.781028 6.616794 3.867847 5.774758 6.284890 4.368002 5.033284 8.088929 2.174481 3.446467 1.094185 3.934932 2.189888 3.455677 6.387188 7.198026 3.897335 5.123771 8.445244 8.709203 4.331027 0.000000 11.850472 5.717721 4.581417 9.510706 6.886107 9.333765 8.475665 8.113204 7.111606 10.932891 3.445524 2.175777 3.936226 1.095194 3.448428 2.180886 10.275903 8.868310 8.198333 6.363447 11.641618 11.144428 2.532174 5.030117 0.000000 11.544124 4.885664 4.696740 9.108362 6.307008 8.302364 8.658714 6.895566 7.329079 10.590746 3.440755 3.923639 2.170836 3.445180 1.095772 2.181025 8.898214 9.489629 6.386699 7.192560 10.967646 11.168376 5.018219 2.527775 4.350362 0.000000 12.730221 6.084725 5.351864 10.303241 7.477999 9.781814 9.540334 8.415283 8.138724 11.791640 3.923368 3.438348 3.442883 2.180249 2.183635 1.095730 10.556182 10.165578 8.167360 7.666133 12.337386 12.195542 4.358956 4.361175 2.512768 2.509083 0.000000 C13H11BrN2 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 0 264.05649999999986 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,10,4,11,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27BrN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s3;s11;s11;s12;s13;s14s15;s6;s7;s8;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7021672 0.1052979 0.1029477 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= 6903 NPrTT= 35070 LenC2= 6051 LenP2D= 20037. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 7.57D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -623.804678049650 -623.806018685573 -0.001340635924 -623.926571967593 -0.120553282020 -623.969002178289 -0.042430210695 -623.994847906383 -0.025845728094 -623.998612063064 -0.003764156681 -623.999465764004 -0.000853700940 -623.999566890880 -0.000101126876 -623.999581062763 -0.000014171883 -623.999581580513 -0.000000517750 -623.999581632390 -0.000000051877 -623.999581645341 -0.000000012951 -623.999581645685 -0.000000000344 -623.999581645717 -0.000000000032 -623.999581645726 -0.000000000009 -623.999581646 15 6.119798327486e+02 -3.223628745253e+03 1.098060358812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970093. IVT= 121567 IEndB= 121567 NGot= 939524096 MDV= 797668664 LenX= 797668664 LenY= 797634734 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523639 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144856788. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 8.38D-15 1.19D-09 XBig12= 1.74D+03 3.83D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.38D-15 1.19D-09 XBig12= 3.02D+02 3.69D+00. 81 vectors produced by pass 2 Test12= 8.38D-15 1.19D-09 XBig12= 1.43D+00 1.33D-01. 81 vectors produced by pass 3 Test12= 8.38D-15 1.19D-09 XBig12= 1.13D-03 3.36D-03. 64 vectors produced by pass 4 Test12= 8.38D-15 1.19D-09 XBig12= 2.49D-07 6.24D-05. 10 vectors produced by pass 5 Test12= 8.38D-15 1.19D-09 XBig12= 1.59D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 8.38D-15 1.19D-09 XBig12= 1.96D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.964 -10.217 150.638 -11.427 -6.218 89.276 800.199 -49.544 332.848 -29.575 -17.977 150.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1308.900S 2017-06-30T04:14:40.000+02:00 -14.04545 -14.04485 -9.96177 -9.94874 -9.94461 -9.94014 -9.92545 -9.92533 -9.92297 -9.92292 -9.92044 -9.92031 -9.92005 -9.91960 -9.91692 -0.94781 -0.80713 -0.79015 -0.75549 -0.72810 -0.69506 -0.69108 -0.68681 -0.64585 -0.60026 -0.57068 -0.56068 -0.54431 -0.51941 -0.48391 -0.45491 -0.44702 -0.43443 -0.41541 -0.40448 -0.39558 -0.39129 -0.38839 -0.38685 -0.37999 -0.37035 -0.35158 -0.33976 -0.33373 -0.32285 -0.31310 -0.31275 -0.30766 -0.25838 -0.24665 -0.24059 -0.23973 -0.23819 -0.21492 -0.18623 -0.12795 -0.07626 -0.05355 -0.04893 -0.02878 -0.00549 0.04306 0.04474 0.05541 0.08956 0.09319 0.09684 0.10195 0.11471 0.12249 0.12798 0.13809 0.14075 0.14577 0.14852 0.15466 0.15611 0.16296 0.18369 0.18745 0.19878 0.20722 0.21901 0.23264 0.25358 0.26062 0.26482 0.26680 0.27862 0.28573 0.28766 0.29764 0.31362 0.32160 0.32368 0.32778 0.33477 0.33945 0.34143 0.34898 0.35334 0.35601 0.36773 0.37461 0.37531 0.38087 0.38745 0.39030 0.39540 0.40259 0.40740 0.41077 0.41726 0.42204 0.42377 0.43099 0.43572 0.45606 0.46479 0.46956 0.48123 0.49033 0.49758 0.50701 0.53648 0.56086 0.57115 0.59814 0.60673 0.60798 0.61207 0.62699 0.62954 0.64625 0.64831 0.66162 0.68064 0.69906 0.72587 0.75600 0.82215 0.89522 0.90667 0.91581 0.91853 0.93879 0.94307 0.95995 0.96986 0.99121 1.02533 1.03137 1.03519 1.04548 1.09709 1.11847 1.14552 1.16086 1.17212 1.23556 1.24819 1.28831 1.31727 1.45255 1.47020 1.48000 1.53908 6.05322 22.26445 22.27588 22.50683 22.52964 22.54283 22.55687 22.58023 22.62142 22.63420 22.65866 22.68862 22.75566 22.76085 31.47430 31.58710 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 Br N N C C C C C C C C C C C C C H H H H H H H H H H H -0.042363 -0.113640 -0.115978 0.520940 0.170422 -0.332593 -0.321215 -0.341892 -0.289748 -0.855525 0.177636 -0.337452 -0.293121 -0.202866 -0.199632 -0.233268 0.239615 0.237098 0.254545 0.278387 0.287247 0.288133 0.252421 0.276004 0.233400 0.230723 0.232721 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 Br N N C C C C C C C C C C C C C -0.042363 -0.113640 -0.115978 0.520940 0.170422 -0.092978 -0.084117 -0.087347 -0.011361 -0.280145 0.177636 -0.085030 -0.017117 0.030534 0.031091 -0.000548 0.00000 9.86470549e-01 1.57101260e-01 6.75324499e-01 4.27963992e+02 -1.02174642e+01 1.50638319e+02 -1.14274103e+01 -6.21845249e+00 8.92762144e+01 -12.5895 0.0003 0.0005 0.0008 3.4937 4.8450 19.2029 29.5209 42.4750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0168 29.5178 42.4420 74.0398 76.0939 114.1492 181.8804 211.9650 265.9952 275.1700 339.9553 353.2158 406.0207 410.0475 472.6129 500.1784 516.3577 527.8643 583.4083 608.5491 630.4442 635.0778 691.1576 747.2654 777.4713 785.7326 827.0904 846.6549 854.2207 867.0606 874.1215 900.1461 944.8573 978.7342 985.9643 989.2698 994.4667 1002.3998 1003.3834 1014.5228 1075.8240 1082.6834 1125.7932 1137.4894 1158.5006 1171.0196 1187.4599 1203.2948 1226.1132 1239.1793 1300.8903 1306.3523 1355.7396 1386.7220 1392.5572 1422.9539 1444.1346 1460.2747 1464.1477 1486.8022 1572.4387 1582.3232 1601.8432 1610.7937 3068.3371 3130.0138 3130.3315 3136.2623 3141.6050 3153.0554 3154.3058 3165.5722 3167.3085 3171.3266 3173.7139 4.4103 9.0024 4.5309 8.3868 4.3425 7.3790 7.2520 5.8855 4.9800 4.8851 2.8846 5.7387 2.8921 2.9749 3.7366 7.2585 6.4708 3.9780 2.8745 6.5233 6.6120 6.2898 1.8650 3.4640 3.6264 2.0557 5.8105 1.2571 1.2469 1.6666 1.5255 5.9811 1.4374 1.3778 6.2043 1.3733 1.3623 2.6984 1.3289 2.0807 1.4898 1.2189 1.2293 2.0316 1.2549 1.0607 1.4774 1.1740 2.2737 4.5428 1.3392 1.4101 6.9475 6.0377 8.5164 3.6219 2.3996 1.1345 2.2028 2.6243 6.9595 6.2050 6.2680 6.3420 1.0574 1.0854 1.0899 1.0892 1.0889 1.1112 1.0931 1.0958 1.0960 1.0947 1.0999 0.0009 0.0046 0.0048 0.0271 0.0148 0.0566 0.1413 0.1558 0.2076 0.2179 0.1964 0.4218 0.2809 0.2947 0.4917 1.0699 1.0165 0.6531 0.5765 1.4233 1.5484 1.4947 0.5249 1.1397 1.2915 0.7478 2.3419 0.5309 0.5361 0.7382 0.6868 2.8553 0.7561 0.7776 3.5536 0.7918 0.7938 1.5975 0.7883 1.2618 1.0159 0.8418 0.9180 1.5487 0.9924 0.8570 1.2274 1.0015 2.0140 4.1100 1.3353 1.4179 7.5236 6.8407 9.7304 4.3209 2.9485 1.4253 2.7823 3.4179 10.1385 9.1534 9.4758 9.6953 5.8655 6.2653 6.2925 6.3123 6.3318 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