Gaussian 09 GINC-KIMIK2026 CBGUSER 000293043 EM64L-G09RevD.01 24-Apr-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 276.02259999999984 0 1 AuxInfo=1/0/N:11,12,13,15,16,7,8,9,14,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;;s2s5s9;s8;s9;s9;s6;s12s14;s13s14;s7;s7;s8;s5;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31571.inp" -scrdir="/scratch/" chk=000293043.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293043 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 8 10 6 6 7 10 20 14 8 17 18 11 19 10 12 13 21 22 23 15 24 16 25 15 16 26 27 1.9954 1.2158 1.219 1.2194 1.4801 1.396 1.0139 1.4852 1.538 1.1222 1.1137 1.513 1.115 1.5068 1.4009 1.4007 1.0987 1.1011 1.0982 1.3962 1.0932 1.396 1.0919 1.4024 1.4024 1.0964 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 3 3 4 5 5 5 8 8 17 1 1 1 7 7 11 10 10 12 2 2 5 8 8 8 21 21 22 9 9 15 9 9 16 6 6 15 12 12 14 13 13 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 20 20 4 14 14 8 17 18 17 18 18 7 11 19 11 19 19 12 13 13 5 9 9 21 22 23 22 23 23 15 24 24 16 25 25 15 16 16 14 26 26 14 27 27 120.7807 116.9521 121.8968 125.1377 117.459 117.4029 110.9826 108.8515 108.9371 109.9262 111.1822 106.8446 106.8826 108.9242 104.735 114.0501 110.4987 111.2209 118.6571 120.3237 120.989 122.0838 123.7311 114.1822 112.558 111.7609 111.4459 106.4723 107.709 106.5512 119.7045 120.1633 120.125 119.6953 120.3923 119.9063 119.2482 119.199 121.5523 119.0189 120.9989 119.9817 119.0343 121.0251 119.9405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 20 20 20 7 7 20 20 3 3 4 4 5 5 5 17 17 17 18 18 18 1 1 1 7 7 7 19 19 19 12 12 13 13 10 10 13 13 10 10 12 12 9 9 24 24 9 9 25 25 6 6 16 16 6 6 15 15 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 8 17 18 8 17 18 2 9 2 9 15 16 15 16 1 11 19 1 11 19 1 11 19 21 22 23 21 22 23 21 22 23 2 5 2 5 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 94.9801 -26.1276 -142.2869 -78.1637 160.7287 44.5693 2.0623 -178.5273 174.862 -5.7275 -0.3517 179.8852 179.896 0.1329 -176.0054 63.5581 -62.5999 -55.5325 -175.969 57.8731 62.5697 -57.8668 175.9752 -63.6821 56.0814 175.1824 55.6056 175.3691 -65.5299 -178.6157 -58.8522 60.2488 -62.0015 118.5991 116.0198 -63.3795 178.6921 -0.3372 0.6843 -178.3449 -178.4815 0.6213 -0.5069 178.5959 -0.1792 -179.9215 178.8505 -0.8918 -0.1697 179.7247 -179.277 0.6175 179.7393 -0.5157 -0.5033 179.2416 -179.5636 0.5408 0.679 -179.2166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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= 6122 LenP2D= 20249. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.17D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00266 0.00379 0.00565 0.00593 0.01073 0.01633 0.01765 0.01833 0.02061 0.02091 0.02105 0.02107 0.02109 0.02131 0.02267 0.03790 0.04185 0.04634 0.05166 0.05403 0.05631 0.05837 0.09200 0.10163 0.10206 0.12563 0.13723 0.15123 0.15742 0.15967 0.15997 0.16002 0.16007 0.16048 0.16223 0.17093 0.21720 0.21889 0.22109 0.22791 0.23079 0.23477 0.24456 0.24821 0.25004 0.25005 0.25805 0.26448 0.28735 0.31113 0.31439 0.32099 0.32220 0.32384 0.33082 0.33608 0.33855 0.33938 0.34089 0.34164 0.34453 0.34611 0.35260 0.41609 0.41977 0.45077 0.45416 0.45539 0.46145 0.46418 0.47531 0.72518 0.95725 0.96576 RFO step: Lambda=-1.38895442D-07. 1 2 0.00041991 0.00000009 0.00000023 0.00000022 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 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 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 3.87530 2.40131 2.43739 2.43933 2.78668 2.62088 1.92795 2.81141 2.92483 2.08394 2.08658 2.89058 2.08117 2.85546 2.68152 2.68413 2.08749 2.08294 2.09344 2.65773 2.06772 2.66114 2.07072 2.66856 2.66639 2.06531 2.06528 2.11280 2.07242 2.09575 2.16893 2.05738 2.05687 1.95198 1.89069 1.89911 1.90257 1.91916 1.89945 1.85427 1.90310 1.80095 2.00824 1.92077 1.96154 2.04318 2.15390 2.08572 2.12452 2.12049 2.03815 1.94456 1.93846 1.91071 1.88858 1.89871 1.88126 2.10665 2.06136 2.11513 2.10404 2.11030 2.06802 2.07772 2.07241 2.13302 2.06781 2.12837 2.08700 2.06885 2.12914 2.08516 1.40747 -0.68974 -2.75215 -1.66272 2.52325 0.46084 -0.06004 3.08863 3.00921 -0.12531 -0.00130 -3.13369 -3.14130 0.00950 -3.10514 1.07051 -1.16687 -1.01489 -3.12243 0.92338 1.06607 -1.04147 3.00434 -1.08159 1.02525 3.10066 0.99902 3.10587 -1.10191 -3.06735 -0.96050 1.11491 -0.35559 2.77894 2.75620 -0.39245 3.13659 0.00509 0.02358 -3.10792 -3.13031 -0.03296 -0.01921 3.07814 -0.00902 3.13466 3.12218 -0.01733 0.00051 3.13296 -3.09789 0.03455 3.14080 -0.00283 -0.01034 3.12922 -3.13655 0.01396 0.01456 -3.11812 0.00002 0.00005 0.00009 0.00008 -0.00002 -0.00001 0.00001 -0.00013 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00007 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00008 0.00020 0.00019 -0.00006 0.00000 0.00001 -0.00026 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00010 -0.00009 0.00004 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00007 0.00018 -0.00023 -0.00009 0.00005 0.00004 0.00000 -0.00008 0.00008 -0.00003 -0.00003 0.00006 -0.00003 -0.00007 -0.00006 0.00005 0.00006 0.00003 0.00013 -0.00021 0.00008 0.00003 -0.00011 0.00008 -0.00003 -0.00004 0.00000 0.00005 0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00002 -0.00018 0.00020 -0.00004 -0.00001 0.00005 -0.00001 0.00007 -0.00006 -0.00005 0.00006 -0.00001 0.00111 0.00119 0.00112 0.00079 0.00087 0.00081 -0.00033 -0.00051 0.00000 -0.00017 -0.00013 -0.00018 -0.00011 -0.00016 -0.00025 -0.00017 -0.00030 -0.00036 -0.00028 -0.00041 -0.00032 -0.00025 -0.00038 -0.00001 0.00001 0.00000 -0.00006 -0.00004 -0.00005 0.00009 0.00011 0.00011 -0.00036 -0.00018 -0.00026 -0.00009 -0.00002 0.00010 -0.00010 0.00002 0.00002 0.00003 0.00012 0.00013 0.00006 -0.00005 -0.00007 -0.00018 -0.00009 -0.00004 -0.00009 -0.00003 -0.00008 0.00002 -0.00003 0.00007 0.00010 0.00004 0.00005 -0.00001 0.00006 0.00003 0.00003 0.00002 -0.00003 -0.00003 0.00001 -0.00027 -0.00002 -0.00002 0.00002 -0.00008 0.00001 -0.00006 -0.00006 0.00005 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00011 -0.00001 0.00005 0.00012 0.00001 0.00001 -0.00007 -0.00012 0.00019 -0.00025 0.00012 0.00012 -0.00001 0.00006 -0.00001 0.00001 0.00003 -0.00008 -0.00008 0.00002 -0.00007 0.00006 0.00007 -0.00002 0.00009 -0.00009 0.00001 0.00002 0.00006 -0.00008 0.00004 0.00000 0.00007 -0.00003 -0.00006 -0.00001 -0.00005 0.00007 -0.00002 -0.00001 -0.00008 0.00008 0.00011 0.00009 -0.00020 0.00014 -0.00003 -0.00012 0.00011 0.00000 -0.00011 -0.00091 -0.00095 -0.00088 -0.00088 -0.00092 -0.00086 0.00028 0.00055 0.00024 0.00051 0.00001 -0.00008 0.00007 -0.00002 0.00014 0.00013 0.00005 0.00021 0.00021 0.00013 0.00013 0.00013 0.00005 0.00023 0.00021 0.00023 0.00017 0.00016 0.00018 0.00031 0.00029 0.00031 -0.00024 -0.00051 -0.00002 -0.00029 0.00004 0.00011 -0.00016 -0.00010 -0.00002 -0.00012 0.00020 0.00010 0.00006 0.00009 0.00000 0.00003 -0.00014 -0.00007 -0.00004 0.00003 -0.00009 -0.00012 0.00001 -0.00003 0.00013 0.00006 0.00003 -0.00003 0.00023 0.00011 0.00023 0.00021 -0.00009 -0.00003 0.00002 -0.00053 -0.00005 0.00001 0.00002 -0.00006 0.00001 -0.00016 -0.00014 0.00009 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00012 -0.00001 0.00007 0.00015 0.00000 -0.00001 0.00000 0.00006 -0.00005 -0.00034 0.00017 0.00017 -0.00001 -0.00001 0.00007 -0.00002 0.00000 -0.00003 -0.00011 -0.00005 -0.00013 0.00011 0.00013 0.00001 0.00022 -0.00030 0.00009 0.00005 -0.00005 0.00000 0.00001 -0.00004 0.00006 0.00001 -0.00005 0.00001 -0.00009 0.00012 -0.00003 -0.00003 -0.00026 0.00029 0.00007 0.00008 -0.00015 0.00013 0.00004 -0.00017 0.00005 0.00007 -0.00012 0.00020 0.00024 0.00024 -0.00009 -0.00005 -0.00005 -0.00005 0.00005 0.00024 0.00034 -0.00012 -0.00026 -0.00004 -0.00018 -0.00011 -0.00004 -0.00025 -0.00015 -0.00007 -0.00029 -0.00019 -0.00012 -0.00033 0.00022 0.00022 0.00024 0.00012 0.00011 0.00014 0.00040 0.00040 0.00042 -0.00060 -0.00069 -0.00029 -0.00038 0.00003 0.00021 -0.00026 -0.00008 0.00000 -0.00009 0.00032 0.00023 0.00012 0.00004 -0.00007 -0.00015 -0.00023 -0.00011 -0.00013 -0.00001 -0.00017 -0.00010 -0.00003 0.00005 0.00023 0.00011 0.00008 -0.00004 3.87554 2.40143 2.43762 2.43954 2.78659 2.62085 1.92796 2.81088 2.92479 2.08394 2.08660 2.89052 2.08118 2.85530 2.68138 2.68422 2.08747 2.08293 2.09343 2.65773 2.06771 2.66102 2.07071 2.66863 2.66653 2.06531 2.06528 2.11281 2.07248 2.09571 2.16860 2.05755 2.05704 1.95197 1.89068 1.89919 1.90255 1.91917 1.89942 1.85416 1.90304 1.80082 2.00836 1.92090 1.96155 2.04341 2.15360 2.08581 2.12457 2.12044 2.03815 1.94457 1.93842 1.91078 1.88860 1.89866 1.88127 2.10656 2.06148 2.11510 2.10402 2.11004 2.06831 2.07779 2.07249 2.13287 2.06794 2.12841 2.08683 2.06890 2.12921 2.08505 1.40767 -0.68950 -2.75191 -1.66281 2.52320 0.46079 -0.06009 3.08868 3.00945 -0.12497 -0.00142 -3.13395 -3.14134 0.00932 -3.10525 1.07047 -1.16712 -1.01504 -3.12250 0.92309 1.06588 -1.04159 3.00401 -1.08137 1.02547 3.10090 0.99914 3.10598 -1.10177 -3.06695 -0.96011 1.11532 -0.35619 2.77825 2.75591 -0.39283 3.13662 0.00530 0.02332 -3.10800 -3.13031 -0.03305 -0.01889 3.07836 -0.00890 3.13470 3.12211 -0.01748 0.00028 3.13285 -3.09802 0.03455 3.14062 -0.00293 -0.01036 3.12927 -3.13632 0.01406 0.01464 -3.11816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000023 0.001313 0.000420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.531083e-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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 8 10 6 6 7 10 20 14 8 17 18 11 19 10 12 13 21 22 23 15 24 16 25 15 16 26 27 2.0507 1.2707 1.2898 1.2908 1.4746 1.3869 1.0202 1.4877 1.5478 1.1028 1.1042 1.5296 1.1013 1.511 1.419 1.4204 1.1047 1.1022 1.1078 1.4064 1.0942 1.4082 1.0958 1.4121 1.411 1.0929 1.0929 -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|-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 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 7 7 10 3 3 4 5 5 5 8 8 17 1 1 1 7 7 11 10 10 12 2 2 5 8 8 8 21 21 22 9 9 15 9 9 16 6 6 15 12 12 14 13 13 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 20 20 4 14 14 8 17 18 17 18 18 7 11 19 11 19 19 12 13 13 5 9 9 21 22 23 22 23 23 15 24 24 16 25 25 15 16 16 14 26 26 14 27 27 121.0547 118.7407 120.0778 124.2708 117.879 117.8501 111.8405 108.3287 108.8113 109.0095 109.9601 108.8303 106.2416 109.0393 103.1866 115.0639 110.0518 112.3881 117.0658 123.4093 119.5032 121.7259 121.4954 116.7774 111.4152 111.0655 109.4759 108.2078 108.7881 107.7885 120.7022 118.1073 121.1879 120.5527 120.9113 118.4888 119.0445 118.7403 122.213 118.477 121.9465 119.5764 118.5361 121.9909 119.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 10 20 20 20 7 7 20 20 3 3 4 4 5 5 5 17 17 17 18 18 18 1 1 1 7 7 7 19 19 19 12 12 13 13 10 10 13 13 10 10 12 12 9 9 24 24 9 9 25 25 6 6 16 16 6 6 15 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 8 17 18 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.02259999999984 AuxInfo=1/0/N:11,12,13,15,16,7,8,9,14,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;;s2s5s9;s8;s9;s9;s6;s12s14;s13s14;s7;s7;s8;s5;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.934940 0.000000 11.098214 7.064602 0.000000 11.198486 7.210969 2.164238 0.000000 4.222529 2.286931 7.200239 7.029502 0.000000 10.545849 6.500362 1.219038 1.219361 6.480974 0.000000 2.851311 2.809914 8.650856 8.501785 1.480073 7.954829 0.000000 1.995441 3.569739 9.145524 9.286801 2.487271 8.608646 1.538050 0.000000 6.434317 2.404864 4.938158 4.936806 2.437758 4.255793 3.831153 4.611261 0.000000 5.046743 1.215821 6.412930 6.418791 1.395990 5.762286 2.500828 3.366896 1.506823 0.000000 2.868658 4.664441 9.117081 9.258618 3.053773 8.610973 2.559580 1.512991 5.046033 4.134210 0.000000 7.107171 3.083902 4.130873 4.725513 3.492371 3.768753 4.799633 5.236534 1.400852 2.501494 5.566172 0.000000 7.282641 3.450261 4.725996 4.128870 3.076522 3.768406 4.490576 5.509323 1.400739 2.522672 5.820983 2.438249 0.000000 9.097094 5.040032 2.315495 2.315081 5.031478 1.485186 6.497453 7.181427 2.770621 4.277114 7.285536 2.411519 2.411681 0.000000 8.447408 4.406221 2.736171 3.574857 4.688249 2.491507 6.077356 6.534544 2.418675 3.788282 6.700674 1.396164 2.813956 1.402352 0.000000 8.596875 4.670028 3.574670 2.734236 4.386769 2.490954 5.836000 6.756947 2.418359 3.802115 6.916363 2.813629 1.396043 1.402438 2.447793 0.000000 2.954479 2.441347 9.012657 8.876743 2.126834 8.319082 1.122237 2.191239 4.085283 2.611106 3.516710 5.058400 4.782969 6.838678 6.384991 6.168157 0.000000 3.040984 3.751722 9.246376 8.874095 2.121478 8.456330 1.113652 2.200827 4.510214 3.328577 2.828341 5.611304 4.887717 7.039704 6.799763 6.214542 1.795537 0.000000 2.521305 3.196515 8.805058 9.181257 2.777844 8.387341 2.193186 1.115049 4.425304 3.212533 2.180318 4.800759 5.538544 6.966456 6.134584 6.730576 2.524414 3.125082 0.000000 4.722783 3.195629 6.937908 6.657971 1.013888 6.182376 2.139834 2.923790 2.602514 2.114829 2.979740 3.615900 2.962543 4.811698 4.620523 4.128785 3.009497 2.421713 3.352007 0.000000 3.091765 5.307418 9.650526 9.576636 3.415325 9.048382 2.819983 2.184409 5.572208 4.689760 1.098689 6.260448 6.128317 7.750094 7.336302 7.225371 3.831023 2.638515 3.112104 3.170880 0.000000 3.008481 5.441766 9.750742 10.061543 4.070385 9.348217 3.517695 2.176428 5.910137 5.022205 1.101107 6.250608 6.780185 8.062743 7.363228 7.821339 4.350551 3.821928 2.536013 4.024570 1.762277 0.000000 3.874943 4.509580 8.139487 8.331983 2.803253 7.667304 2.878632 2.170301 4.401268 3.778769 1.098203 4.803213 5.158379 6.399466 5.826255 6.125512 3.899324 3.255097 2.538601 2.496144 1.774038 1.762794 0.000000 6.756516 2.982733 4.804000 5.694340 3.702102 4.651521 4.793596 4.960228 2.167100 2.699232 5.364395 1.093168 3.426400 3.406966 2.162475 3.906581 4.991581 5.739665 4.319860 3.977639 6.203926 5.903643 4.671588 0.000000 7.083283 3.630016 5.691582 4.797501 2.979009 4.647654 4.232227 5.461657 2.168387 2.737568 5.825247 3.426842 1.091906 3.404499 3.905747 2.158987 4.488493 4.414867 5.676486 2.863554 5.965798 6.863269 5.300913 4.326098 0.000000 9.114952 5.171879 2.427133 3.906724 5.591758 2.698230 6.923325 7.213088 3.420530 4.674476 7.328757 2.174448 3.910239 2.169213 1.096431 3.435780 7.225391 7.707490 6.698172 5.535825 8.042111 7.873368 6.425654 2.509548 5.002011 0.000000 9.359478 5.566635 3.904900 2.423598 5.141154 2.696500 6.546098 7.567456 3.420258 4.694592 7.675635 3.909725 2.174474 2.168710 3.435320 1.096263 6.884505 6.777695 7.644507 4.799749 7.862982 8.620135 6.901018 5.002652 2.505509 4.330851 0.000000 1.5515380 0.1070264 0.1065643 -10.02705 -9.98346 -9.97448 -9.96109 -9.95570 -9.95057 -9.94955 -9.94848 -9.94673 -9.91470 -1.18422 -1.01446 -1.00114 -0.87192 -0.83851 -0.78233 -0.76452 -0.72548 -0.70067 -0.67754 -0.64782 -0.59600 -0.58049 -0.55572 -0.54492 -0.52623 -0.51376 -0.50126 -0.47213 -0.45667 -0.44508 -0.43439 -0.43174 -0.42577 -0.41922 -0.40398 -0.38923 -0.38247 -0.36891 -0.36637 -0.34653 -0.34182 -0.33692 -0.32695 -0.28822 -0.27749 -0.27237 -0.27079 -0.25707 -0.25361 -0.24979 -0.24253 -0.23288 -0.13503 -0.07783 -0.06688 -0.05450 -0.02801 0.02662 0.03090 0.03968 0.05454 0.05865 0.06748 0.09121 0.10054 0.10133 0.10664 0.11882 0.12096 0.12538 0.14031 0.14553 0.15180 0.15867 0.16758 0.17217 0.17867 0.18617 0.19605 0.21655 0.23601 0.23969 0.24075 0.24893 0.25576 0.26118 0.26502 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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|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 -18.80809 -18.80795 -18.76203 -14.23256 -14.04986 -10.02705 -9.98346 -9.97448 -9.96109 -9.95570 -9.95057 -9.94955 -9.94848 -9.94673 -9.91470 -1.18422 -1.01446 -1.00114 -0.87192 -0.83851 -0.78233 -0.76452 -0.72548 -0.70067 -0.67754 -0.64782 -0.59600 -0.58049 -0.55572 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0.90717 1.26048 1.00109 1.08778 0.36764 0.27592 0.30659 1.15920 0.83116 0.82724 0.70326 0.95421 0.99296 1.15523 0.13409 0.14745 0.47423 1.15950 0.83052 0.90152 0.55789 1.03051 0.97770 0.97543 0.19654 0.18633 0.14348 1.17435 0.81423 0.73229 0.63375 0.75017 0.97507 0.89942 0.04027 0.21947 0.09735 1.17452 0.81405 0.72996 0.72173 0.71008 0.93653 0.89477 0.11019 0.23043 0.10947 1.17434 0.81386 0.76022 0.43126 0.90947 0.83977 0.86453 -0.06721 0.02964 -0.05623 1.17445 0.81395 0.79004 0.25065 0.91380 0.85238 0.76126 0.10460 0.05828 0.17199 1.17421 0.81434 0.72672 0.67014 0.93006 0.88970 0.90862 0.22428 0.14483 0.17493 1.17436 0.81399 0.75312 0.56471 0.91778 0.84216 0.86548 0.07994 0.19257 0.15439 1.17435 0.81402 0.75193 0.55269 0.91747 0.83391 0.87910 0.07766 0.17371 0.18932 1.17438 0.81397 0.77004 0.35429 0.78486 0.89039 0.90872 -0.02266 0.03117 -0.05346 1.17437 0.81403 0.75594 0.54987 0.92431 0.82572 0.87344 0.10126 0.15997 0.17132 1.17437 0.81403 0.75555 0.54956 0.92902 0.83595 0.85829 0.10354 0.18775 0.13983 0.49811 0.22438 0.50809 0.24545 0.50649 0.18478 0.49741 0.18390 0.51003 0.24957 0.50830 0.23301 0.51168 0.26420 0.51250 0.22070 0.51429 0.21833 0.50545 0.20608 0.50564 0.20669 -2.1293 3.1347 0.8529 3.8843 -144.2302 -104.0432 -99.7716 -11.4803 -6.2129 -5.5896 -28.2152 11.9718 16.2434 -11.4803 -6.2129 -5.5896 156.6426 4.5922 1.4281 71.8693 -0.9648 -14.5008 62.0452 2.8075 10.8218 5.0168 -10352.3102 -513.1217 -548.0743 -151.4890 -19.2851 -32.0160 -27.6858 25.2874 -18.4540 -1558.2284 -1551.4022 -169.8794 26.8668 11.2971 0.0518 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 0 276.02259999999984 AuxInfo=1/0/N:11,12,13,15,16,7,8,9,14,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;;s2s5s9;s8;s9;s9;s6;s12s14;s13s14;s7;s7;s8;s5;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832327 0.000000 11.419104 7.021854 0.000000 11.327568 7.376658 2.281434 0.000000 4.273761 2.322018 7.433922 7.106803 0.000000 10.718451 6.516496 1.289811 1.290837 6.587566 0.000000 2.894215 2.822611 8.861444 8.575870 1.474648 8.047928 0.000000 2.050723 3.309225 9.449683 9.366598 2.503666 8.746273 1.547756 0.000000 6.489467 2.429864 5.027670 5.024884 2.468827 4.292053 3.849557 4.601058 0.000000 5.039342 1.270719 6.492111 6.518280 1.386912 5.801376 2.491621 3.251270 1.511046 0.000000 2.931178 4.344119 9.539854 9.321315 3.083089 8.796475 2.596377 1.529626 5.017047 3.973998 0.000000 7.367467 2.856458 4.183549 4.803497 3.713813 3.782039 4.973430 5.492475 1.419000 2.499615 5.920654 0.000000 7.221933 3.701970 4.804093 4.178404 2.956439 3.780804 4.411216 5.346246 1.420381 2.581525 5.543273 2.452798 0.000000 9.246776 5.060753 2.381498 2.381994 5.128669 1.487732 6.579650 7.291322 2.804334 4.313809 7.425668 2.421991 2.423298 0.000000 8.723860 4.253787 2.778041 3.654154 4.900598 2.499480 6.253355 6.802444 2.455495 3.808630 7.081099 1.406409 2.836851 1.412140 0.000000 8.602566 4.866905 3.649725 2.770903 4.351825 2.494590 5.814291 6.686505 2.456435 3.864083 6.769693 2.835223 1.408214 1.410991 2.471705 0.000000 2.991648 2.577662 9.096273 8.939540 2.100825 8.345319 1.102771 2.173376 4.094453 2.650351 3.524698 5.098060 4.798248 6.865925 6.427642 6.191483 0.000000 3.036212 3.855598 9.485253 8.953791 2.108044 8.568407 1.104171 2.186668 4.549132 3.359253 2.857159 5.801826 4.817312 7.140302 6.997435 6.200682 1.794806 0.000000 2.539441 2.792378 9.127733 9.310076 2.819799 8.556999 2.185705 1.101307 4.433120 3.080635 2.199063 5.070474 5.423753 7.105774 6.419872 6.706889 2.464846 3.094372 0.000000 4.863119 3.228928 7.271335 6.675111 1.020225 6.311993 2.159233 3.091427 2.624340 2.093483 3.224700 3.972935 2.627732 4.925696 4.959743 3.958190 2.960995 2.367705 3.575543 0.000000 3.116403 5.100697 10.101858 9.647078 3.442460 9.254805 2.857247 2.189503 5.570423 4.580577 1.104653 6.627757 5.863468 7.910920 7.735029 7.089328 3.850384 2.674957 3.117218 3.360423 0.000000 3.078896 5.012096 10.184418 10.106678 4.090095 9.526438 3.545421 2.183284 5.846360 4.815835 1.102244 6.590695 6.469917 8.185778 7.741914 7.642270 4.345193 3.851635 2.528769 4.282254 1.787768 0.000000 3.935609 4.101706 8.574355 8.356991 2.790382 7.837547 2.873897 2.167237 4.311961 3.535176 1.107799 5.165920 4.777560 6.514572 6.220935 5.903618 3.859857 3.253634 2.562507 2.754535 1.798814 1.785565 0.000000 7.109224 2.504620 4.864842 5.786403 3.983367 4.679188 5.020201 5.344886 2.161899 2.649504 5.913837 1.094192 3.432569 3.426882 2.183816 3.928827 5.014765 5.976943 4.725752 4.462238 6.746060 6.462587 5.262122 0.000000 6.897217 4.049456 5.764678 4.819930 2.698917 4.650076 4.044113 5.136162 2.194838 2.833794 5.289216 3.452573 1.095779 3.411035 3.931752 2.157746 4.513051 4.211538 5.430690 2.128155 5.412831 6.302832 4.628637 4.343289 0.000000 9.490879 4.931689 2.434794 3.977576 5.862955 2.696692 7.157578 7.597384 3.457089 4.689791 7.888261 2.190681 3.929378 2.170749 1.092917 3.450810 7.276479 7.964150 7.100420 5.986351 8.615066 8.459396 7.025670 2.551391 5.024017 0.000000 9.297295 5.841737 3.967734 2.421280 5.048764 2.687367 6.477826 7.417961 3.458733 4.769369 7.398540 3.927600 2.192765 2.168564 3.450160 1.092901 6.908271 6.709158 7.554283 4.494680 7.583893 8.304694 6.533858 5.021287 2.510361 4.333619 0.000000 1.6772924 0.1045696 0.1022077 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 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= 6092 LenP2D= 20127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.06D-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= 176 176 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -734.828570420193 -734.186997839308 0.641572580885 -732.657562501093 1.529435338215 -735.012218521076 -2.354656019982 -735.198901188319 -0.186682667243 -735.219219090106 -0.020317901787 -735.232363073964 -0.013143983858 -735.233423293759 -0.001060219795 -735.234321988878 -0.000898695119 -735.234372223637 -0.000050234758 -735.234390723811 -0.000018500175 -735.234403705951 -0.000012982140 -735.234406707471 -0.000003001520 -735.234407061813 -0.000000354342 -735.234407085573 -0.000000023760 -735.234407088886 -0.000000003314 -735.234407089387 -0.000000000500 -735.234407089399 -0.000000000013 -735.234407089406 -0.000000000006 -735.234407089 19 7.238634213788e+02 -3.708002219507e+03 1.250492104607e+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. -8.37737109e-01 1.23328055e+00 3.35544966e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014210498 -0.002769413 -0.002682716 -0.022802710 -0.066138570 -0.016336516 0.038746682 -0.049174761 0.073849534 0.044704205 0.062700443 -0.058475791 -0.011139262 -0.003817786 -0.003270854 -0.069163440 -0.011102976 -0.012836091 0.002066281 -0.004215163 -0.015029479 0.010289232 -0.008564257 0.002346958 -0.014681105 -0.001577364 -0.000933090 0.017556744 0.062164868 0.014983136 -0.003049560 0.007627065 0.010736786 -0.000458714 -0.007379565 0.004870340 -0.001695224 0.005808222 -0.004869999 -0.007985722 -0.001006596 -0.002066953 0.008516886 -0.006057038 0.010474078 0.010850181 0.008584815 -0.006678066 0.004955980 0.007780194 0.008314837 0.000164622 -0.003070949 0.004741607 -0.002174751 0.005976286 -0.004688713 0.006935842 0.004000740 0.001358560 -0.001765756 0.002581627 -0.004222302 -0.000810916 -0.001996325 0.001018154 0.006647410 -0.001134718 0.000599753 -0.000809898 -0.000360177 0.000030778 -0.001093476 0.000854291 -0.001297393 0.000211853 0.001822757 -0.001680312 0.000195115 -0.001535651 0.001743754 0.073849534 0.020971854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.257027641987 -735.257080370945 -0.000052728958 -735.257074504813 0.000005866131 -735.257081165660 -0.000006660846 -735.257081142774 0.000000022886 -735.257081306966 -0.000000164193 -735.257081332864 -0.000000025898 -735.257081333342 -0.000000000478 -735.257081333360 -0.000000000018 -735.257081333401 -0.000000000041 -735.257081333 10 7.230096032864e+02 -3.687111439219e+03 1.240639272667e+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 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 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-1.07351 -0.18232 -0.00052 0.10874 -0.10150 -0.06425 -0.00517 0.05870 -0.14097 -0.10614 0.00633 0.00041 0.03636 0.00458 0.09266 -0.06126 0.00226 0.02364 0.01014 0.01123 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.21408 0.76906 0.96759 1.34927 1.33596 0.21981 0.54870 0.53984 0.02284 0.03464 0.03154 1.13253 0.85917 0.97310 0.86682 1.27931 1.06324 1.03072 0.41743 0.25382 0.38206 1.13277 0.85881 0.99253 0.93110 1.23777 1.04832 0.99753 0.37859 0.30509 0.31543 1.13277 0.85882 0.99213 0.93057 1.29222 0.95188 1.04024 0.40957 0.25436 0.33942 1.15917 0.83115 0.82358 0.71485 0.96105 0.98141 1.16474 0.14186 0.13417 0.47412 1.15967 0.83046 0.89547 0.64499 1.00400 0.94857 0.95490 0.18099 0.12638 0.22662 1.17434 0.81421 0.73632 0.62212 0.74813 0.98503 0.89841 0.04075 0.22630 0.10401 1.17458 0.81405 0.73239 0.72615 0.68440 0.93813 0.89295 0.12347 0.20346 0.12194 1.17439 0.81386 0.75812 0.48193 0.90089 0.87554 0.81496 -0.05563 -0.11136 0.05329 1.17451 0.81401 0.78951 0.24297 0.90396 0.84235 0.74995 0.08154 0.05591 0.17609 1.17424 0.81436 0.72657 0.68060 0.92721 0.87367 0.91303 0.21584 0.13269 0.18578 1.17440 0.81399 0.75491 0.58124 0.91718 0.89134 0.79883 0.04634 0.16698 0.18589 1.17437 0.81402 0.74978 0.57244 0.91972 0.87110 0.82392 0.08515 0.12392 0.19482 1.17442 0.81399 0.77172 0.35884 0.77297 0.91937 0.87280 -0.06069 -0.09108 0.07771 1.17438 0.81403 0.75559 0.57129 0.93559 0.87256 0.80614 0.10485 0.13098 0.18903 1.17438 0.81403 0.75539 0.56165 0.92284 0.88724 0.80453 0.10206 0.16552 0.17874 0.50689 0.21192 0.51161 0.24452 0.51006 0.16278 0.49606 0.19092 0.50783 0.25831 0.50775 0.23611 0.50690 0.26786 0.50725 0.20517 0.51521 0.25264 0.50559 0.20205 0.50582 0.20397 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 O O O N N C C C C C C C C C C H H H H H H H H H H H -0.033339 -0.258198 -0.197950 -0.201974 -0.386102 0.027953 -0.349627 -0.411506 0.294017 0.169188 -0.644000 -0.331082 -0.329254 0.389951 -0.354449 -0.366386 0.281187 0.243876 0.327152 0.313027 0.233855 0.256131 0.225238 0.287575 0.232156 0.292356 0.290207 0.00000 -8.02464963e-01 1.34851295e+00 -1.63968776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0397 3.4276 -0.4168 4.0103 -149.3378 -103.0660 -99.6062 -12.9783 -1.5673 -3.4485 -32.0011 14.2707 17.7304 -12.9783 -1.5673 -3.4485 152.0576 7.0340 -5.1513 72.1572 4.4887 -13.6188 61.5587 0.6056 -1.6135 1.2458 -10966.7688 -620.2530 -388.9689 -117.1428 16.5568 -23.4188 5.3070 43.3292 27.1116 -1652.9034 -1547.5397 -152.7825 46.4362 28.5657 7.3825 0 -735.2570813 8.065E-9 5.25E-5 -23.7920567,10.6099054,13.1821513,-9.6490559,-1.1652376,-2.5638431 C01 [X(C10H11Br1N2O3)] -0.802465 1.348513 -0.1639688 @ -0.000018180 -0.000005620 -0.000010427 -0.000012411 -0.000043098 0.000007219 0.000081764 -0.000034623 0.000050652 0.000068177 0.000058578 -0.000013769 0.000007487 -0.000006745 0.000012976 -0.000283281 -0.000038684 -0.000039114 0.000010394 -0.000004161 0.000018222 0.000047232 0.000028700 -0.000001690 0.000004770 -0.000097657 0.000028052 0.000025815 0.000068586 -0.000033908 -0.000004169 -0.000032151 -0.000016172 -0.000035707 0.000030473 0.000010880 0.000059491 0.000073388 -0.000020313 0.000248901 0.000011053 0.000044761 -0.000062420 -0.000003515 -0.000015803 -0.000118269 -0.000006532 -0.000027080 -0.000001230 0.000001854 -0.000005473 -0.000006641 0.000001065 -0.000008951 -0.000011510 -0.000005062 0.000005155 0.000000933 0.000008498 -0.000009395 0.000001628 -0.000001604 0.000004688 -0.000000259 -0.000002017 0.000000376 -0.000004165 0.000009131 0.000000164 0.000010631 -0.000002064 -0.000000074 -0.000027623 -0.000011658 0.000014671 0.000009994 0.000005581 -0.000001957 0.000008651 -0.000001716 0.000006312 276.02259999999984 AuxInfo=1/0/N:11,12,13,15,16,7,8,9,14,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;;s2s5s9;s8;s9;s9;s6;s12s14;s13s14;s7;s7;s8;s5;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000293043 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.02259999999984 0 1 AuxInfo=1/0/N:11,12,13,15,16,7,8,9,14,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;;s2s5s9;s8;s9;s9;s6;s12s14;s13s14;s7;s7;s8;s5;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32254.inp" -scrdir="/scratch/" chk=000293043-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 000293043 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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| 0.000278 0.000066 0.048561 0.012802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.396718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.2055250534 183 423 183 58 58 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 0 276.02259999999984 AuxInfo=1/0/N:11,12,13,15,16,7,8,9,14,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;;s2s5s9;s8;s9;s9;s6;s12s14;s13s14;s7;s7;s8;s5;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832327 0.000000 11.419104 7.021854 0.000000 11.327568 7.376658 2.281434 0.000000 4.273761 2.322018 7.433921 7.106803 0.000000 10.718451 6.516496 1.289811 1.290837 6.587566 0.000000 2.894215 2.822611 8.861443 8.575870 1.474647 8.047927 0.000000 2.050723 3.309225 9.449682 9.366598 2.503666 8.746273 1.547756 0.000000 6.489466 2.429863 5.027670 5.024885 2.468827 4.292053 3.849556 4.601058 0.000000 5.039341 1.270719 6.492111 6.518280 1.386912 5.801376 2.491621 3.251270 1.511046 0.000000 2.931177 4.344119 9.539854 9.321315 3.083089 8.796475 2.596377 1.529626 5.017047 3.973998 0.000000 7.367467 2.856459 4.183548 4.803496 3.713814 3.782038 4.973430 5.492475 1.419001 2.499615 5.920654 0.000000 7.221933 3.701970 4.804092 4.178404 2.956440 3.780804 4.411217 5.346246 1.420381 2.581526 5.543273 2.452798 0.000000 9.246776 5.060753 2.381498 2.381994 5.128669 1.487732 6.579650 7.291322 2.804335 4.313810 7.425668 2.421990 2.423298 0.000000 8.723859 4.253787 2.778041 3.654154 4.900598 2.499480 6.253354 6.802444 2.455495 3.808630 7.081099 1.406408 2.836850 1.412139 0.000000 8.602566 4.866905 3.649724 2.770903 4.351825 2.494590 5.814291 6.686505 2.456436 3.864083 6.769693 2.835222 1.408214 1.410991 2.471705 0.000000 2.991648 2.577662 9.096273 8.939540 2.100826 8.345319 1.102772 2.173376 4.094453 2.650351 3.524698 5.098061 4.798249 6.865926 6.427642 6.191484 0.000000 3.036212 3.855597 9.485252 8.953791 2.108044 8.568406 1.104170 2.186668 4.549131 3.359253 2.857158 5.801826 4.817312 7.140302 6.997434 6.200682 1.794806 0.000000 2.539441 2.792378 9.127732 9.310075 2.819798 8.556998 2.185705 1.101307 4.433119 3.080634 2.199064 5.070474 5.423753 7.105773 6.419872 6.706888 2.464846 3.094372 0.000000 4.863119 3.228928 7.271334 6.675111 1.020225 6.311992 2.159233 3.091428 2.624339 2.093483 3.224700 3.972935 2.627732 4.925695 4.959742 3.958190 2.960996 2.367705 3.575543 0.000000 3.116402 5.100698 10.101858 9.647079 3.442460 9.254805 2.857246 2.189502 5.570423 4.580577 1.104652 6.627757 5.863469 7.910920 7.735029 7.089329 3.850384 2.674957 3.117218 3.360423 0.000000 3.078896 5.012096 10.184417 10.106678 4.090095 9.526437 3.545420 2.183283 5.846360 4.815834 1.102244 6.590694 6.469916 8.185777 7.741913 7.642270 4.345193 3.851635 2.528769 4.282254 1.787767 0.000000 3.935609 4.101706 8.574354 8.356991 2.790382 7.837546 2.873896 2.167237 4.311960 3.535175 1.107799 5.165920 4.777560 6.514572 6.220934 5.903617 3.859857 3.253634 2.562507 2.754535 1.798814 1.785565 0.000000 7.109224 2.504620 4.864842 5.786404 3.983367 4.679188 5.020201 5.344886 2.161900 2.649504 5.913836 1.094193 3.432569 3.426882 2.183817 3.928828 5.014765 5.976943 4.725751 4.462238 6.746060 6.462587 5.262122 0.000000 6.897217 4.049455 5.764678 4.819931 2.698917 4.650076 4.044112 5.136161 2.194838 2.833794 5.289215 3.452573 1.095779 3.411036 3.931752 2.157746 4.513051 4.211537 5.430689 2.128154 5.412831 6.302831 4.628637 4.343289 0.000000 9.490879 4.931689 2.434794 3.977576 5.862956 2.696692 7.157578 7.597384 3.457090 4.689792 7.888261 2.190681 3.929378 2.170749 1.092917 3.450810 7.276480 7.964150 7.100419 5.986351 8.615066 8.459396 7.025670 2.551392 5.024017 0.000000 9.297295 5.841737 3.967734 2.421280 5.048765 2.687367 6.477826 7.417961 3.458733 4.769370 7.398540 3.927600 2.192765 2.168565 3.450160 1.092901 6.908272 6.709158 7.554283 4.494679 7.583894 8.304693 6.533858 5.021288 2.510362 4.333620 0.000000 C10H11BrN2O3 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 0 276.02259999999984 AuxInfo=1/0/N:11,12,13,15,16,7,8,9,14,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27BrO1O1O1NNCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s1s7;;s2s5s9;s8;s9;s9;s6;s12s14;s13s14;s7;s7;s8;s5;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6772927 0.1045696 0.1022077 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= 6092 LenP2D= 20127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.06D-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 -734.830368086580 -734.841122778367 -0.010754691788 -732.594325776906 2.246797001461 -734.976651073748 -2.382325296842 -735.146781371345 -0.170130297597 -735.015760820130 0.131020551215 -735.175749434108 -0.159988613978 -735.169579624965 0.006169809143 -735.220733584678 -0.051153959714 -735.256647960823 -0.035914376145 -735.256969016651 -0.000321055827 -735.257069726452 -0.000100709801 -735.257073621285 -0.000003894833 -735.257073790527 -0.000000169242 -735.257074008168 -0.000000217642 -735.257074344426 -0.000000336258 -735.257074587916 -0.000000243489 -735.257074649868 -0.000000061952 -735.257074655418 -0.000000005550 -735.257074655800 -0.000000000382 -735.257074655807 -0.000000000007 -735.257074656 21 7.230095634732e+02 -3.687111441873e+03 1.240639278690e+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=144856760. 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. 84 vectors produced by pass 0 Test12= 8.63D-15 1.19D-09 XBig12= 5.35D+02 1.39D+01. AX will form 84 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.63D-15 1.19D-09 XBig12= 5.54D+02 5.74D+00. 81 vectors produced by pass 2 Test12= 8.63D-15 1.19D-09 XBig12= 1.14D+00 1.60D-01. 81 vectors produced by pass 3 Test12= 8.63D-15 1.19D-09 XBig12= 9.14D-04 3.81D-03. 64 vectors produced by pass 4 Test12= 8.63D-15 1.19D-09 XBig12= 1.36D-07 5.18D-05. 11 vectors produced by pass 5 Test12= 8.63D-15 1.19D-09 XBig12= 1.49D-11 8.84D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.19D-09 XBig12= 2.91D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.15D-15 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.567 6.297 133.302 -18.713 12.155 84.944 420.559 18.219 349.411 -48.848 55.971 140.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1418.400S 2018-04-24T08:52:02.000+02:00 -18.81419 -18.81393 -18.76123 -14.22461 -14.06012 -10.03224 -9.99503 -9.97454 -9.96577 -9.96482 -9.95961 -9.95830 -9.95514 -9.94933 -9.91592 -1.12357 -0.97550 -0.96851 -0.87568 -0.83661 -0.77442 -0.76172 -0.72639 -0.70029 -0.67779 -0.65131 -0.59815 -0.58790 -0.55878 -0.54434 -0.52929 -0.50036 -0.48223 -0.47377 -0.45592 -0.44182 -0.44051 -0.43220 -0.42143 -0.42116 -0.40096 -0.39178 -0.38333 -0.36809 -0.36226 -0.34807 -0.34075 -0.33892 -0.32201 -0.28365 -0.27607 -0.27302 -0.26974 -0.25642 -0.25180 -0.24778 -0.24369 -0.23239 -0.15500 -0.09330 -0.08349 -0.06363 -0.01727 0.01735 0.03326 0.03887 0.04558 0.05435 0.06757 0.08367 0.08980 0.10299 0.10529 0.11836 0.12277 0.13118 0.13501 0.13890 0.14046 0.15688 0.16016 0.16865 0.17645 0.17978 0.18639 0.19573 0.22099 0.22862 0.23622 0.24820 0.25126 0.25710 0.26670 0.27493 0.27792 0.29612 0.30118 0.30395 0.30854 0.31893 0.32719 0.33412 0.33670 0.34198 0.35491 0.36478 0.37180 0.37973 0.38344 0.38819 0.39646 0.42041 0.42228 0.43915 0.44807 0.45976 0.46040 0.47146 0.48136 0.49002 0.51387 0.52381 0.53105 0.54603 0.55450 0.58018 0.59630 0.60805 0.62804 0.65335 0.66210 0.66691 0.69094 0.71198 0.72374 0.75921 0.76297 0.80277 0.82433 0.85362 0.86973 0.87010 0.87964 0.90156 0.90694 0.92919 0.94712 0.98017 1.00988 1.01806 1.04039 1.05382 1.07558 1.08846 1.11835 1.13694 1.16639 1.21904 1.22549 1.23418 1.31745 1.35743 1.42248 1.44208 1.53171 1.68627 1.72993 6.70425 22.23157 22.44722 22.46589 22.53046 22.54513 22.57726 22.60781 22.61653 22.67673 22.73370 31.32730 31.46218 41.43512 41.53915 41.54278 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 O O O N N C C C C C C C C C C H H H H H H H H H H H -0.033336 -0.258197 -0.197951 -0.201977 -0.386182 0.027952 -0.349691 -0.411537 0.294113 0.169233 -0.643894 -0.331102 -0.329272 0.389871 -0.354330 -0.366465 0.281198 0.243900 0.327141 0.313044 0.233830 0.256112 0.225211 0.287606 0.232157 0.292326 0.290242 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 O O O N N C C C C C C C C C C -0.033336 -0.258197 -0.197951 -0.201977 -0.073138 0.027952 0.175408 -0.084396 0.294113 0.169233 0.071259 -0.043497 -0.097116 0.389871 -0.062004 -0.076223 0.00000 7.96576499e-01 -1.35020352e+00 1.77672318e-01 2.58566770e+02 6.29714748e+00 1.33301629e+02 -1.87129337e+01 1.21548823e+01 8.49442253e+01 -3.2151 -0.0008 -0.0005 -0.0005 3.8050 11.8223 26.7132 29.2858 35.9360 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 26.6892 28.7700 35.7086 56.0522 67.7852 87.0305 110.4681 169.8060 215.1515 233.4652 240.9638 275.4723 281.9930 289.2008 347.0719 405.3690 408.6607 433.8292 478.9091 489.4026 518.8889 538.7579 614.7196 624.1019 660.2009 681.9189 691.6507 765.3977 767.2357 806.0795 849.0973 876.5831 884.4470 924.9280 985.4924 992.7016 1003.4009 1008.3524 1013.9480 1091.4854 1108.4647 1117.0544 1126.6638 1149.6655 1182.5544 1201.1712 1218.7013 1257.3920 1276.2728 1297.9491 1345.2258 1356.2883 1366.7549 1390.5828 1402.0651 1408.9046 1440.4177 1461.9923 1467.5384 1474.5751 1492.0420 1577.0760 1605.6906 1609.9745 2978.8039 3027.9229 3068.2597 3086.7931 3100.9196 3111.6402 3137.4670 3165.7285 3184.4296 3188.0187 3563.9146 9.4097 4.2254 8.5707 5.9056 5.6464 8.3560 9.5650 5.9425 2.7752 2.9107 1.7814 2.7882 5.8322 5.6809 5.1263 2.2065 2.8523 4.5182 5.5040 7.3191 4.0813 1.2947 3.7211 6.8462 5.5142 6.3300 4.1299 4.8485 4.6850 4.7038 1.3410 2.7931 1.6286 1.6672 1.4708 2.0519 2.1601 1.5254 2.0297 3.2165 1.4156 1.8987 2.5196 3.0668 1.3527 1.2493 5.6893 1.6492 1.6048 1.2940 1.3219 1.2193 6.8178 1.2248 11.0549 3.9013 1.1567 1.1334 1.7117 1.0499 2.1360 7.8481 6.8655 7.0505 1.0383 1.0599 1.0954 1.0918 1.1027 1.0991 1.0903 1.0899 1.0945 1.0964 1.0780 0.0039 0.0021 0.0064 0.0109 0.0153 0.0373 0.0688 0.1010 0.0757 0.0935 0.0609 0.1247 0.2733 0.2799 0.3638 0.2136 0.2807 0.5010 0.7438 1.0329 0.6474 0.2214 0.8285 1.5711 1.4161 1.7343 1.1640 1.6735 1.6249 1.8007 0.5697 1.2645 0.7506 0.8403 0.8416 1.1913 1.2814 0.9138 1.2295 2.2577 1.0248 1.3959 1.8844 2.3883 1.1145 1.0620 4.9786 1.5362 1.5401 1.2844 1.4094 1.3215 7.5037 1.3954 12.8038 4.5627 1.4140 1.4273 2.1719 1.3451 2.8016 11.5006 10.4291 10.7673 5.4280 5.7252 6.0760 6.1292 6.2470 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