Gaussian 09 GINC-KIMIK2124 CBGUSER 000074803 EM64L-G09RevD.01 6-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 254.06009999999986 0 1 AuxInfo=1/0/N:10,7,11,12,8,9,13,6,1,5,3,4,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23BrSO1O1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s6;s7;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9314.inp" -scrdir="/scratch/" chk=000074803.chk nprocshared=8 mem=31GB #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 000074803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 3 4 5 6 7 14 8 9 10 15 16 11 17 12 18 19 20 21 13 22 13 23 1.8899 1.4573 1.4569 1.7091 1.7461 1.4699 1.0276 1.3948 1.395 1.4943 1.0951 1.0944 1.395 1.0863 1.3948 1.0863 1.0952 1.0953 1.0946 1.3948 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 2 2 8 5 5 5 10 10 15 6 6 11 6 6 12 7 7 7 19 19 20 8 8 13 9 9 13 1 1 11 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 5 6 6 7 14 14 8 9 9 10 15 16 15 16 16 11 17 17 12 18 18 19 20 21 20 21 21 13 22 22 13 23 23 11 12 12 119.3066 108.636 108.7764 108.6095 107.763 102.4448 119.875 118.1888 115.9709 119.9883 120.0078 120.0039 111.3196 108.5875 110.3773 109.6954 108.6808 108.1239 119.9939 121.2801 118.7245 119.997 121.2774 118.7255 111.153 111.212 110.7859 107.4562 108.0805 108.0053 120.0041 119.08 120.9158 120.0022 119.0815 120.9163 119.9707 120.0305 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 14 14 14 2 2 9 9 2 2 8 8 5 5 5 15 15 15 16 16 16 6 6 17 17 6 6 18 18 8 8 22 22 9 9 23 23 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 14 7 14 7 14 8 9 8 9 8 9 10 15 16 10 15 16 11 17 11 17 12 18 12 18 19 20 21 19 20 21 19 20 21 13 22 13 22 13 23 13 23 1 12 1 12 1 11 1 11 -54.9756 153.2787 173.8295 22.0839 60.0031 -91.7425 -155.1287 24.8738 -24.4522 155.5503 89.9947 -90.0027 148.6428 -90.4977 27.8627 -59.0098 61.8497 -179.7899 179.996 -0.4543 -0.0065 179.5432 -179.9962 0.1313 0.0064 -179.8662 -60.1155 59.5674 179.6981 179.677 -60.6402 59.4905 61.6553 -178.6619 -58.5312 0.0053 179.9064 -179.5559 0.3453 -0.005 -179.9777 179.8708 -0.1019 -179.9303 -0.0039 0.1704 -179.9032 179.9301 0.0038 -0.0977 179.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 5151 NPrTT= 25263 LenC2= 4885 LenP2D= 16235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 7.46D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00357 0.00490 0.00850 0.01074 0.01777 0.02104 0.02155 0.02157 0.02158 0.02161 0.02165 0.02178 0.02285 0.05230 0.05817 0.05844 0.05988 0.08367 0.09402 0.10129 0.10844 0.12877 0.13752 0.15025 0.15930 0.15964 0.15999 0.16002 0.16035 0.16079 0.16993 0.18846 0.19625 0.21135 0.21719 0.22010 0.22599 0.23132 0.24976 0.24998 0.26673 0.30659 0.32871 0.34202 0.34232 0.34267 0.34580 0.34927 0.35141 0.35164 0.35245 0.35453 0.40189 0.42032 0.42393 0.45483 0.46471 0.46511 0.47065 0.47413 0.60407 0.90154 RFO step: Lambda=-1.98785157D-08. 1 2 3 0.00121408 0.00000158 0.00000000 0.00001345 0.00001343 0.00001343 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.69923 3.06828 3.06948 3.45823 3.59738 2.79911 1.95204 2.65484 2.65420 2.91159 2.10354 2.08675 2.67087 2.06936 2.67195 2.06897 2.08321 2.08951 2.08828 2.67020 2.06606 2.66904 2.06602 2.17548 1.83545 1.85437 1.82716 1.86286 1.89631 2.04119 1.89343 2.04179 2.06219 2.06606 2.15469 1.89350 1.97249 1.86600 1.92372 1.91745 1.88958 2.06315 2.10421 2.11528 2.06310 2.10407 2.11548 1.92334 1.94777 1.91689 1.89167 1.90042 1.88264 2.07776 2.10023 2.10516 2.07771 2.10024 2.10520 2.07631 2.07715 2.12965 -0.85666 3.07085 3.10802 0.75236 1.12284 -1.23283 -2.73976 0.37874 -0.38519 2.73331 1.57642 -1.58827 2.88359 -1.26070 0.81655 -1.11055 1.02834 3.10560 3.13856 0.03201 0.02133 -3.08523 -3.14046 -0.03339 -0.02328 3.08380 -1.01173 1.09090 -3.10533 3.10325 -1.07732 1.00964 1.02244 3.12506 -1.07116 -0.00153 -3.13455 3.10480 -0.02823 0.00538 3.13784 -3.10146 0.03100 3.13868 -0.01566 -0.01150 3.11734 -3.14066 0.01368 0.01008 -3.11875 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00112 -0.00007 -0.00015 -0.00013 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00018 -0.00007 -0.00007 0.00004 -0.00010 0.00100 0.00106 0.00094 0.00000 -0.00001 0.00001 0.00013 -0.00019 0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00005 -0.00001 -0.00006 0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00175 -0.00207 0.00168 -0.00214 0.00171 -0.00211 -0.00012 -0.00005 -0.00014 -0.00007 -0.00025 -0.00018 -0.00180 -0.00185 -0.00192 0.00239 0.00235 0.00227 0.00007 0.00006 -0.00001 -0.00001 -0.00007 -0.00006 0.00001 0.00001 -0.00023 -0.00025 -0.00029 -0.00008 -0.00010 -0.00013 -0.00007 -0.00009 -0.00012 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00005 -0.00023 0.00010 -0.00006 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00004 0.00003 0.00009 -0.00001 -0.00003 0.00004 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00009 -0.00031 -0.00011 -0.00032 -0.00012 -0.00033 -0.00010 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 0.00006 0.00007 0.00004 0.00026 0.00027 0.00024 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00002 -0.00003 0.00007 0.00008 0.00007 0.00009 0.00010 0.00010 0.00005 0.00007 0.00006 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00007 0.00006 -0.00005 -0.00005 0.00006 -0.00005 0.00006 0.00007 0.00003 0.00006 -0.00135 0.00003 -0.00021 -0.00017 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00019 -0.00007 -0.00005 0.00006 -0.00016 0.00111 0.00117 0.00112 -0.00001 -0.00004 0.00006 0.00014 -0.00022 0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00004 -0.00003 -0.00004 0.00007 0.00002 -0.00006 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00003 0.00006 0.00164 -0.00236 0.00155 -0.00245 0.00158 -0.00243 -0.00022 -0.00015 -0.00023 -0.00015 -0.00033 -0.00025 -0.00173 -0.00177 -0.00187 0.00264 0.00261 0.00250 0.00008 0.00009 0.00000 0.00001 -0.00009 -0.00010 -0.00001 -0.00002 -0.00017 -0.00017 -0.00021 0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00006 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00008 0.00004 -0.00007 -0.00004 0.00007 -0.00005 0.00006 3.69930 3.06831 3.06954 3.45688 3.59742 2.79890 1.95187 2.65483 2.65418 2.91161 2.10351 2.08676 2.67088 2.06936 2.67197 2.06897 2.08321 2.08952 2.08826 2.67019 2.06606 2.66902 2.06602 2.17548 1.83564 1.85430 1.82712 1.86292 1.89615 2.04230 1.89460 2.04291 2.06218 2.06601 2.15475 1.89364 1.97227 1.86604 1.92373 1.91748 1.88958 2.06312 2.10419 2.11533 2.06307 2.10403 2.11556 1.92336 1.94771 1.91690 1.89169 1.90044 1.88263 2.07773 2.10028 2.10515 2.07768 2.10027 2.10519 2.07628 2.07712 2.12972 -0.85502 3.06849 3.10958 0.74991 1.12442 -1.23526 -2.73998 0.37859 -0.38541 2.73316 1.57609 -1.58852 2.88186 -1.26247 0.81468 -1.10791 1.03095 3.10810 3.13865 0.03209 0.02133 -3.08522 -3.14056 -0.03348 -0.02330 3.08378 -1.01189 1.09073 -3.10554 3.10326 -1.07731 1.00961 1.02243 3.12505 -1.07122 -0.00149 -3.13451 3.10483 -0.02820 0.00536 3.13783 -3.10148 0.03099 3.13872 -0.01574 -0.01147 3.11727 -3.14070 0.01375 0.01003 -3.11869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.005137 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360990e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 3 4 5 6 7 14 8 9 10 15 16 11 17 12 18 19 20 21 13 22 13 23 1.9575 1.6237 1.6243 1.83 1.9037 1.4812 1.033 1.4049 1.4045 1.5407 1.1131 1.1043 1.4134 1.0951 1.4139 1.0949 1.1024 1.1057 1.1051 1.413 1.0933 1.4124 1.0933 -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 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 3 3 3 4 4 5 2 2 7 2 2 8 5 5 5 10 10 15 6 6 11 6 6 12 7 7 7 19 19 20 8 8 13 9 9 13 1 1 11 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 5 6 6 7 14 14 8 9 9 10 15 16 15 16 16 11 17 17 12 18 18 19 20 21 20 21 21 13 22 22 13 23 23 11 12 12 124.6459 105.1638 106.2476 104.6887 106.7341 108.6507 116.9514 108.4853 116.9859 118.1548 118.3763 123.4547 108.4897 113.0152 106.9138 110.2212 109.8616 108.265 118.2098 120.5622 121.1968 118.2072 120.5543 121.2083 110.1994 111.5989 109.8298 108.3848 108.8861 107.8671 119.0469 120.3343 120.6169 119.044 120.3351 120.6188 118.9641 119.0118 122.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 14 14 14 2 2 9 9 2 2 8 8 5 5 5 15 15 15 16 16 16 6 6 17 17 6 6 18 18 8 8 22 22 9 9 23 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 14 7 14 7 14 8 9 8 9 8 9 10 15 16 10 15 16 11 17 11 17 12 18 12 18 19 20 21 19 20 21 19 20 21 13 22 13 22 13 23 13 23 1 12 1 12 1 11 1 -49.0833 175.9469 178.0767 43.1068 64.3339 -70.636 -156.9766 21.7 -22.0695 156.6071 90.3222 -91.0012 165.2176 -72.233 46.7851 -63.6298 58.9196 177.9377 179.8263 1.8338 1.222 -176.7706 -179.9354 -1.9129 -1.3339 176.6885 -57.9676 62.5037 -177.9223 177.803 -61.7257 57.8483 58.5817 179.053 -61.373 -0.0876 -179.5965 177.8917 -1.6172 0.3082 179.7853 -177.7007 1.7764 179.8334 -0.8971 -0.6592 178.6104 -179.9468 0.7841 0.5777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.06009999999986 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-0.00002 -0.00001 -0.00002 -0.00014 0.00002 0.00003 0.00002 0.00036 0.00007 0.00520 0.03246 0.00609 -0.03165 -0.06411 -0.02309 0.01124 0.08906 -0.00084 -0.06616 0.08955 -0.02012 0.00054 -0.01661 0.00568 0.16693 -0.02117 -0.13766 -0.02795 0.00319 -0.02267 0.05694 -0.15080 0.00075 0.00920 0.00294 0.00904 0.00246 -0.00039 -0.02820 0.00513 0.00578 0.01070 0.00650 -0.00041 0.00025 -0.05308 0.01162 0.01403 -0.00429 0.00401 0.04544 -0.00878 -0.01149 0.02818 0.00213 -0.02619 0.02594 0.02023 -0.04057 0.06272 -0.01785 -0.02264 0.02689 -0.02376 -0.00830 0.11329 -0.02056 0.04194 -0.08989 -0.02886 0.03582 -0.00111 0.02921 0.05543 0.00401 0.00325 -0.09412 0.07668 0.00160 0.03772 -0.07623 -0.02653 0.06464 0.02129 -0.03594 0.09903 0.04471 -0.01142 -0.02026 0.08767 0.01594 0.01049 -0.01886 -0.04350 -0.05780 -0.02095 -0.02152 0.01365 -0.00851 0.07642 -0.02190 0.06069 -0.00804 -0.06478 0.01190 -0.03975 0.00475 0.04560 0.02489 0.01625 0.02449 -0.07374 -0.09927 -0.16277 0.09021 0.28541 0.00958 -0.14411 0.23822 -0.02171 0.05245 0.02644 0.20475 0.13227 0.44433 0.53991 0.88562 0.07354 0.48715 0.47074 -0.75275 0.08470 0.07774 -0.00216 -0.00528 -0.00200 0.04540 0.08771 0.02000 -0.00708 0.00679 -0.00990 0.00141 0.00065 -0.00351 -0.01670 -0.00175 0.00027 -0.00156 0.00223 0.00009 0.00014 -0.00047 0.00004 0.00281 -0.00132 -0.00140 0.00178 -0.00007 -0.00089 0.00109 0.00000 0.00109 0.00136 -0.00014 -0.00081 -0.00389 -0.01000 -0.00451 0.00594 -0.01705 0.00219 0.01233 0.00682 0.00485 -0.00670 -0.00798 -0.00194 0.01668 -0.00870 -0.00965 -0.01192 0.00196 0.09200 -0.02331 -0.12102 0.00426 0.00215 -0.01908 0.07685 -0.13414 0.00208 0.00963 0.00277 0.00550 -0.03291 -0.00750 0.01031 0.01299 -0.01376 -0.00508 -0.00606 0.00273 0.00801 -0.16978 0.05743 0.05550 -0.29209 0.03318 0.13968 -0.05160 -0.06281 -0.01279 0.00580 -0.33747 0.16935 0.10841 -0.22172 0.54937 -0.51796 -0.28181 0.19398 -0.20141 -0.23051 0.40960 -0.41432 0.48297 -0.83189 -0.28778 0.30486 -0.17607 0.38403 0.81871 0.18982 -0.46755 -1.27652 1.56472 -0.43187 0.23599 -0.57485 -1.24443 1.10917 -0.26581 -0.44128 0.94727 1.18609 -0.72196 0.37282 1.05140 -0.01964 -0.02329 -0.38288 -0.57633 -1.32551 0.07206 -1.36259 -0.78693 -1.46360 1.80847 1.72342 1.05510 0.07422 -0.49816 -0.87451 -0.69001 -0.80533 0.35232 0.78949 -0.03836 0.10214 -0.72308 0.00778 0.22115 -0.00342 -1.08121 -0.47175 0.89437 -1.17973 -0.55699 -1.23025 0.74923 -0.80817 -0.58859 -1.31509 -1.23749 -2.65211 -0.04104 -1.78877 -1.45612 2.56617 -0.63018 -0.46618 0.07483 0.05335 -0.14426 -0.36072 -0.70237 -0.04952 0.07358 -0.09042 0.12885 -0.01906 -0.00037 0.02121 0.08382 -0.00557 -0.00422 0.05011 -0.01944 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21346 0.79418 0.97418 1.32412 1.37381 0.18490 0.49839 0.52670 0.00897 0.01826 0.02284 0.74089 1.22759 0.97476 1.00667 1.14972 0.39921 1.79968 1.79922 1.80007 0.20828 0.20815 0.20739 0.74987 0.73954 0.75344 0.45269 0.36348 0.27025 1.13256 0.85903 0.95973 1.01716 1.22271 1.21754 0.96169 0.43952 0.45515 0.27164 1.13255 0.85904 0.95841 1.02174 1.24436 0.99728 1.16300 0.46506 0.30102 0.41848 1.15924 0.83113 0.81028 0.80563 1.18545 0.92522 0.98049 0.49720 0.15621 0.25209 1.17423 0.81389 0.74820 0.52770 0.86633 0.88318 0.92340 -0.04225 0.15760 0.06487 1.17427 0.81434 0.73619 0.58780 0.93434 0.77048 0.95308 0.10394 0.01957 0.19931 1.17436 0.81401 0.75601 0.52678 0.90607 0.83082 0.89107 -0.01338 0.20160 0.15181 1.17435 0.81402 0.75708 0.51218 0.92051 0.81450 0.89500 0.02734 0.12806 0.17262 1.17419 0.81432 0.72739 0.66689 0.89114 0.91903 0.92755 0.14137 0.18853 0.20866 1.17436 0.81406 0.75645 0.50661 0.91706 0.82174 0.89380 0.01524 0.11254 0.13061 1.17435 0.81405 0.75577 0.51160 0.90531 0.84023 0.88776 -0.04329 0.20310 0.11524 1.17446 0.81399 0.75024 0.66014 0.80005 0.85024 0.91649 -0.03813 0.18582 0.13133 0.48399 0.18523 0.52100 0.25719 0.51674 0.23698 0.51200 0.20107 0.51274 0.20275 0.51069 0.24321 0.51460 0.27890 0.51239 0.26852 0.51459 0.22298 0.51471 0.22286 1.7211 4.5950 2.4435 5.4815 -98.3078 -100.0418 -90.7547 -11.4237 -5.3592 -4.8290 -1.9397 -3.6737 5.6134 -11.4237 -5.3592 -4.8290 -66.2009 9.8420 11.1981 -13.4863 18.5222 17.3857 -14.5089 0.3459 -6.2786 -6.0811 -3954.4276 -970.3750 -419.7382 -123.9411 -25.1716 -158.1555 1.9801 -47.2608 -33.1621 -828.4363 -728.0431 -222.7312 -22.0323 1.8251 -50.6057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.06009999999986 AuxInfo=1/0/N:10,7,11,12,8,9,13,6,1,5,3,4,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23BrSO1O1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s6;s7;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.624697 0.000000 7.249774 1.623663 0.000000 7.258189 1.624300 2.876330 0.000000 7.417730 1.830016 2.745854 2.737657 0.000000 4.721050 1.903654 2.826619 2.835995 3.033319 0.000000 7.441695 2.828447 3.170281 4.104351 1.481224 3.550578 0.000000 4.240032 2.849815 4.079664 3.096668 3.807706 1.404878 4.519955 0.000000 4.240593 2.852734 3.087198 4.087784 3.817252 1.404540 3.825534 2.474264 0.000000 8.732163 4.152294 4.481897 5.167504 2.452640 5.018296 1.540746 5.841961 5.337861 0.000000 2.916769 4.168614 5.213731 4.489870 5.042017 2.418364 5.517056 1.413366 2.848338 6.828045 0.000000 2.916964 4.171081 4.481711 5.222901 5.048843 2.418531 4.963985 2.848427 1.413936 6.401532 2.471392 0.000000 1.957548 4.667153 5.353800 5.362816 5.534099 2.763507 5.679048 2.435873 2.435799 7.049348 1.413007 1.412393 0.000000 7.388355 2.369539 3.625818 2.789750 1.032974 3.270133 2.156306 3.665834 4.253822 2.781058 4.877334 5.332316 5.567286 0.000000 6.584150 3.198511 3.665440 4.535362 2.173111 3.276878 1.113146 4.156145 3.347429 2.190573 4.923453 4.262438 4.943500 2.571442 0.000000 7.680217 2.888598 2.624106 4.334593 2.089294 3.726443 1.104261 4.921874 3.744869 2.179308 5.909769 4.973070 5.906615 3.010932 1.796937 0.000000 5.107550 2.953266 4.401766 2.631628 3.815335 2.176543 4.810869 1.095060 3.457502 5.991164 2.190921 3.942679 3.439029 3.468054 4.618837 5.317562 0.000000 5.108163 2.958172 2.622688 4.408251 3.832653 2.175981 3.601454 3.457280 1.094853 5.099407 3.942314 2.191385 3.438709 4.495940 3.268115 3.218953 4.346594 0.000000 9.585697 4.328999 4.508560 5.180261 2.686921 5.544883 2.182223 6.408277 5.958556 1.102387 7.521615 7.142039 7.819828 3.094002 3.104747 2.510569 6.447615 5.640163 0.000000 8.768757 4.548221 5.198887 5.341598 2.746114 5.274836 2.202444 5.856538 5.750800 1.105723 6.796914 6.704885 7.153227 2.648781 2.563457 3.109155 5.889680 5.704753 1.790748 0.000000 9.009096 4.977066 5.093718 6.142459 3.415066 5.652656 2.179504 6.547478 5.727053 1.105070 7.403082 6.688077 7.441747 3.802295 2.511518 2.524376 6.825531 5.376715 1.795851 1.787061 0.000000 3.018179 5.030115 6.189454 5.086189 5.833846 3.416787 6.399681 2.180316 3.941515 7.621875 1.093313 3.458826 2.183003 5.517354 5.803584 6.882931 2.532905 5.035331 8.317932 7.468276 8.232203 0.000000 3.018784 5.033544 5.078965 6.198517 5.843674 3.416880 5.543197 3.941606 2.180821 6.937732 3.458926 1.093292 2.182452 6.214774 4.792414 5.421694 5.035732 2.533587 7.704700 7.319178 7.070477 4.357266 0.000000 1.0824425 0.1947324 0.1827204 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= 157 157 157 157 158 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5151 NPrTT= 25263 LenC2= 4823 LenP2D= 15806. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 9.03D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -925.979186084917 -925.943742912557 0.035443172360 -926.336676982691 -0.392934070134 -926.416768095731 -0.080091113040 -926.498795482262 -0.082027386531 -926.503614159825 -0.004818677563 -926.504846154846 -0.001231995021 -926.505079713568 -0.000233558721 -926.505092203694 -0.000012490127 -926.505092653378 -0.000000449684 -926.505093086416 -0.000000433037 -926.505093094687 -0.000000008271 -926.505093095672 -0.000000000985 -926.505093095750 -0.000000000078 -926.505093095754 -0.000000000005 -926.505093095739 0.000000000015 -926.505093096 16 9.157980291336e+02 -3.983408761631e+03 1.235638484894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83050145. IVT= 96665 IEndB= 96665 NGot= 4160749568 MDV= 4079747344 LenX= 4079747344 LenY= 4079721622 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.77135075e-01 1.80780767e+00 9.61331027e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022934307 0.007394378 0.001358917 0.028703274 0.085134272 0.051649164 -0.048218287 0.013070171 -0.157864496 -0.016511952 -0.141744828 0.090270503 -0.023377467 0.024229259 0.018987940 0.045573471 0.014434716 -0.001112545 0.011338518 -0.006972842 0.000135754 -0.002466131 -0.004803936 0.008821406 -0.004387399 0.004759711 -0.006802484 -0.018204465 0.005841820 0.004211344 0.004634893 -0.005129852 0.010480552 0.002981940 0.007922909 -0.009633997 -0.008235503 -0.002504660 -0.001111485 0.000710691 -0.005844541 -0.004244876 0.009583233 0.007879197 0.000838981 0.001980127 -0.004456966 -0.006494596 -0.003955488 -0.005365434 0.001960315 -0.004563464 -0.001300985 -0.004957888 -0.003974338 -0.002625758 -0.002549300 -0.001960783 0.001339661 0.006959104 0.000724623 0.006945247 -0.001136242 0.003757935 -0.000974329 0.003070885 0.002932263 0.002772789 -0.002836955 0.157864496 0.032467689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.569160979691 -926.569195167945 -0.000034188254 -926.569185657488 0.000009510457 -926.569196879612 -0.000011222123 -926.569197264140 -0.000000384528 -926.569197307762 -0.000000043623 -926.569197324909 -0.000000017146 -926.569197326594 -0.000000001686 -926.569197326674 -0.000000000079 -926.569197326694 -0.000000000020 -926.569197327 10 9.141299918542e+02 -3.899659552469e+03 1.195124952247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83050145. IVT= 96665 IEndB= 96665 NGot= 4160749568 MDV= 4079747344 LenX= 4079747344 LenY= 4079721622 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= 12720 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.313205 -18.772257 -18.771967 -14.040063 -9.995284 -9.974515 -9.956426 -9.956042 -9.954378 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31321 -18.77226 -18.77197 -14.04006 -9.99528 -9.97452 -9.95643 -9.95604 -9.95438 -9.95423 -9.95175 -9.90611 -7.90388 -5.92365 -5.92206 -5.92121 -0.98659 -0.89150 -0.84420 -0.83515 -0.78036 -0.72555 -0.71685 -0.69331 -0.63175 -0.59801 -0.57830 -0.56335 -0.51521 -0.47084 -0.46034 -0.45387 -0.44282 -0.42945 -0.42272 -0.41481 -0.39625 -0.38084 -0.36399 -0.36033 -0.35418 -0.34655 -0.32978 -0.31002 -0.27619 -0.27276 -0.26616 -0.25514 -0.24841 -0.24782 -0.24481 -0.22774 -0.09586 -0.08826 -0.08315 -0.06776 -0.02797 -0.01206 0.00855 0.03106 0.03808 0.04286 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-0.05645 -0.09542 0.01302 0.12324 -0.02875 -0.00527 0.02699 0.08493 0.00374 0.03709 0.02045 -0.01941 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21533 0.78615 0.95593 1.33017 1.37006 0.19342 0.51680 0.53712 0.00765 0.01907 0.02304 0.74104 1.22738 0.97776 1.00527 1.13919 0.58756 1.79683 1.79694 1.79692 0.20950 0.20898 0.20814 0.69629 0.69992 0.70860 0.48016 0.40548 0.31566 1.13286 0.85889 0.98002 1.01614 1.23024 1.20369 0.82934 0.49064 0.49801 0.28964 1.13287 0.85888 0.98082 1.01558 1.24798 0.93061 1.08259 0.50268 0.33753 0.44163 1.15963 0.83072 0.84566 0.85311 1.09941 0.92834 0.93651 0.47447 0.18271 0.18885 1.17446 0.81393 0.74852 0.58853 0.79413 0.86041 0.91082 -0.00176 0.15212 0.04098 1.17433 0.81435 0.73526 0.61736 0.91992 0.76828 0.93957 0.14000 0.02688 0.18503 1.17439 0.81406 0.75654 0.54358 0.89872 0.82994 0.88270 0.00013 0.20404 0.13799 1.17440 0.81406 0.75757 0.53556 0.90866 0.80402 0.89811 0.02496 0.13686 0.16525 1.17425 0.81436 0.72641 0.68424 0.88531 0.90954 0.91133 0.15903 0.19415 0.19078 1.17440 0.81409 0.75757 0.52214 0.90603 0.81550 0.88830 0.01144 0.12514 0.14312 1.17440 0.81408 0.75727 0.52514 0.89617 0.83093 0.88302 -0.02636 0.20423 0.10997 1.17456 0.81402 0.75264 0.65602 0.76989 0.84116 0.90535 0.00647 0.18311 0.10647 0.49083 0.20569 0.51363 0.27635 0.50987 0.22968 0.50557 0.20136 0.50548 0.20190 0.50730 0.24418 0.51008 0.28159 0.50768 0.27147 0.51031 0.22480 0.51031 0.22511 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 Br S O O N C C C C C C C C H H H H H H H H H H 0.045261 0.998387 -0.529481 -0.531177 -0.499399 -0.082139 -0.320995 -0.242094 -0.219449 -0.649412 -0.157747 -0.168853 -0.209695 0.303475 0.210026 0.260442 0.293068 0.292616 0.248521 0.208328 0.220848 0.264890 0.264578 0.00000 8.04915108e-01 1.86534615e+00 9.40856413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0459 4.7412 2.3914 5.6907 -99.9947 -99.7610 -91.9179 -12.8549 -4.8491 -4.6787 -2.7702 -2.5365 5.3066 -12.8549 -4.8491 -4.6787 -81.6689 12.9600 11.0850 -20.9549 25.7962 12.3994 -15.4047 1.6757 -5.8484 -9.4858 -4441.8560 -966.0744 -474.7478 -97.0865 -31.6789 -112.0758 -2.5731 -69.1187 -38.2364 -899.6575 -819.4290 -229.7214 -23.7085 -4.4837 -34.7719 0 -926.5691973 8.663E-9 1.696E-5 -2.0595452,-1.8858079,3.9453531,-9.5573231,-3.605205,-3.4784632 C01 [X(C8H10Br1N1O2S1)] 0.8049151 1.8653461 0.9408564 @ 0.000003791 -0.000007064 0.000001676 -0.000069698 0.000036829 0.000011554 0.000002518 -0.000004402 -0.000001714 -0.000010050 -0.000003310 -0.000005092 0.000069578 -0.000033909 -0.000024878 0.000049762 0.000021105 0.000003450 -0.000001045 0.000010945 -0.000010668 -0.000017317 -0.000005511 -0.000001176 -0.000020401 -0.000002155 -0.000005467 -0.000006975 0.000013581 0.000005565 0.000013250 -0.000005408 0.000002548 0.000021439 -0.000000283 0.000004044 -0.000030908 -0.000004724 -0.000001695 -0.000012698 0.000000595 0.000004874 -0.000001358 -0.000011076 0.000006919 0.000001466 0.000005862 0.000005682 -0.000004835 -0.000001194 -0.000005528 -0.000001809 -0.000001848 0.000005637 0.000004470 0.000003909 0.000002074 0.000004881 0.000000902 -0.000001293 0.000004763 -0.000003702 0.000004680 -0.000000802 -0.000004979 -0.000006615 0.000001975 -0.000004161 0.000005425 254.06009999999986 AuxInfo=1/0/N:10,7,11,12,8,9,13,6,1,5,3,4,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23BrSO1O1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s6;s7;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000074803 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10BrNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.06009999999986 0 1 AuxInfo=1/0/N:10,7,11,12,8,9,13,6,1,5,3,4,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23BrSO1O1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s6;s7;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5819.inp" -scrdir="/scratch/" chk=000074803-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 000074803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000036 0.029917 0.010127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.8354272983 159 359 159 52 52 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 23 23 23 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 0 254.06009999999986 AuxInfo=1/0/N:10,7,11,12,8,9,13,6,1,5,3,4,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23BrSO1O1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s6;s7;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.624697 0.000000 7.249773 1.623663 0.000000 7.258189 1.624300 2.876330 0.000000 7.417729 1.830016 2.745853 2.737656 0.000000 4.721049 1.903654 2.826620 2.835995 3.033318 0.000000 7.441695 2.828447 3.170280 4.104350 1.481223 3.550578 0.000000 4.240032 2.849815 4.079664 3.096668 3.807706 1.404878 4.519956 0.000000 4.240593 2.852734 3.087198 4.087784 3.817252 1.404540 3.825534 2.474265 0.000000 8.732163 4.152294 4.481897 5.167504 2.452641 5.018295 1.540746 5.841961 5.337860 0.000000 2.916769 4.168614 5.213731 4.489871 5.042017 2.418364 5.517057 1.413366 2.848338 6.828045 0.000000 2.916964 4.171080 4.481711 5.222900 5.048842 2.418530 4.963984 2.848427 1.413936 6.401532 2.471392 0.000000 1.957547 4.667153 5.353800 5.362817 5.534099 2.763508 5.679049 2.435873 2.435799 7.049348 1.413008 1.412393 0.000000 7.388355 2.369539 3.625818 2.789750 1.032974 3.270133 2.156306 3.665834 4.253822 2.781058 4.877335 5.332316 5.567286 0.000000 6.584150 3.198511 3.665440 4.535361 2.173110 3.276878 1.113146 4.156145 3.347429 2.190573 4.923453 4.262437 4.943501 2.571442 0.000000 7.680217 2.888598 2.624105 4.334593 2.089294 3.726443 1.104261 4.921874 3.744869 2.179308 5.909769 4.973070 5.906615 3.010932 1.796937 0.000000 5.107550 2.953267 4.401767 2.631628 3.815336 2.176543 4.810870 1.095060 3.457503 5.991164 2.190921 3.942679 3.439029 3.468054 4.618837 5.317563 0.000000 5.108163 2.958171 2.622688 4.408251 3.832653 2.175981 3.601453 3.457280 1.094853 5.099407 3.942315 2.191385 3.438710 4.495940 3.268114 3.218952 4.346595 0.000000 9.585697 4.328999 4.508560 5.180261 2.686921 5.544883 2.182223 6.408277 5.958556 1.102387 7.521616 7.142039 7.819829 3.094001 3.104747 2.510570 6.447616 5.640163 0.000000 8.768757 4.548220 5.198886 5.341598 2.746115 5.274836 2.202445 5.856539 5.750800 1.105722 6.796914 6.704885 7.153228 2.648781 2.563457 3.109155 5.889680 5.704753 1.790747 0.000000 9.009096 4.977066 5.093718 6.142459 3.415067 5.652656 2.179504 6.547479 5.727053 1.105070 7.403082 6.688077 7.441748 3.802295 2.511518 2.524377 6.825532 5.376715 1.795851 1.787061 0.000000 3.018179 5.030115 6.189453 5.086188 5.833845 3.416786 6.399681 2.180315 3.941514 7.621875 1.093312 3.458825 2.183003 5.517354 5.803583 6.882930 2.532904 5.035331 8.317931 7.468276 8.232203 0.000000 3.018784 5.033545 5.078965 6.198518 5.843674 3.416880 5.543198 3.941606 2.180821 6.937732 3.458926 1.093293 2.182452 6.214774 4.792415 5.421694 5.035732 2.533588 7.704700 7.319179 7.070478 4.357266 0.000000 C8H10BrNO2S 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 0 254.06009999999986 AuxInfo=1/0/N:10,7,11,12,8,9,13,6,1,5,3,4,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:23BrSO1O1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s6;s7;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0824426 0.1947324 0.1827204 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= 5151 NPrTT= 25263 LenC2= 4823 LenP2D= 15806. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 9.03D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -926.007407318211 -925.577708762220 0.429698555991 -926.095036126954 -0.517327364735 -926.222357311713 -0.127321184758 -926.529928874986 -0.307571563274 -926.529397894888 0.000530980098 -926.564680669589 -0.035282774701 -926.568875609807 -0.004194940218 -926.569123425660 -0.000247815853 -926.569208725500 -0.000085299841 -926.569211425213 -0.000002699712 -926.569211897496 -0.000000472284 -926.569211913956 -0.000000016459 -926.569211916939 -0.000000002983 -926.569211917231 -0.000000000292 -926.569211917339 -0.000000000108 -926.569211917358 -0.000000000019 -926.569211917 17 9.141299382470e+02 -3.899659484724e+03 1.195124907262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050087. IVT= 96607 IEndB= 96607 NGot= 939524096 MDV= 858521930 LenX= 858521930 LenY= 858496208 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82960558. 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 3.80D+02 8.04D+00. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 1.26D+02 2.35D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 7.29D-01 2.15D-01. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 9.43D-04 4.70D-03. 53 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 1.76D-07 7.47D-05. 8 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 2.28D-11 5.29D-07. 2 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 3.22D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.970 -3.950 110.931 2.444 15.972 111.688 344.463 -22.541 217.832 13.352 65.004 269.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.800S Tue Jun 6 12:59:35 2017 -88.31321 -18.77226 -18.77196 -14.04006 -9.99529 -9.97452 -9.95643 -9.95605 -9.95438 -9.95423 -9.95175 -9.90610 -7.90388 -5.92365 -5.92206 -5.92121 -0.98659 -0.89150 -0.84420 -0.83515 -0.78036 -0.72555 -0.71685 -0.69331 -0.63175 -0.59801 -0.57830 -0.56335 -0.51521 -0.47084 -0.46034 -0.45387 -0.44282 -0.42945 -0.42272 -0.41481 -0.39625 -0.38085 -0.36399 -0.36033 -0.35418 -0.34655 -0.32978 -0.31002 -0.27619 -0.27276 -0.26616 -0.25514 -0.24841 -0.24782 -0.24481 -0.22774 -0.09586 -0.08826 -0.08315 -0.06776 -0.02797 -0.01206 0.00855 0.03105 0.03806 0.04286 0.05456 0.06586 0.08479 0.08906 0.09701 0.12627 0.13496 0.13750 0.15163 0.15492 0.16323 0.16939 0.18034 0.18352 0.18822 0.19679 0.23910 0.25941 0.26471 0.26795 0.27475 0.29163 0.30337 0.30898 0.31704 0.32065 0.33570 0.34706 0.35353 0.36791 0.37207 0.37576 0.37823 0.38983 0.39514 0.39544 0.43042 0.44094 0.44413 0.45973 0.48145 0.50397 0.51911 0.55993 0.57164 0.57780 0.58617 0.60343 0.62446 0.63286 0.65869 0.68969 0.69711 0.71536 0.76433 0.77968 0.79873 0.80709 0.86326 0.87301 0.89101 0.89329 0.93316 0.94047 0.95827 0.96699 0.97693 1.00446 1.02109 1.06051 1.07302 1.12110 1.13715 1.18125 1.21842 1.28348 1.34763 1.40746 1.42861 1.52816 5.04817 5.07319 5.12447 7.24283 7.51686 22.23788 22.47553 22.49253 22.52626 22.58796 22.61132 22.65148 22.73261 31.41709 41.43392 41.43799 191.60138 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 Br S O O N C C C C C C C C H H H H H H H H H H 0.045255 0.998427 -0.529467 -0.531195 -0.499400 -0.082275 -0.321005 -0.242077 -0.219327 -0.649399 -0.157726 -0.168877 -0.209672 0.303480 0.210031 0.260441 0.293062 0.292580 0.248515 0.208321 0.220847 0.264878 0.264584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br S O O N C C C C C C C C 0.045255 0.998427 -0.529467 -0.531195 -0.195920 -0.082275 0.149468 0.050985 0.073253 0.028284 0.107152 0.095707 -0.209672 0.00000 -9.61228919e-01 1.83060366e+00 -8.58686845e-01 2.10970323e+02 -3.94996498e+00 1.10931379e+02 2.44421019e+00 1.59720736e+01 1.11688441e+02 -7.8860 -1.9003 -0.0017 -0.0015 0.0012 4.8645 26.2569 41.6669 69.2616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2532 41.6552 69.2544 73.6182 106.9212 124.7526 155.8705 181.5494 226.7221 248.6204 263.5706 277.0300 313.0201 343.4020 367.3352 407.2995 411.0704 419.0337 469.3072 504.9420 610.4449 681.5885 701.2731 723.5766 811.6247 825.2945 834.5847 836.2042 905.5164 954.8373 962.4114 976.5651 979.0006 1042.8077 1048.5176 1053.3801 1103.1407 1107.2840 1128.4667 1176.7404 1252.1577 1281.2761 1323.0916 1361.1608 1372.0904 1374.9123 1391.7744 1444.1451 1467.4282 1477.4448 1493.2155 1560.2894 1587.7137 2930.1595 2988.6116 3054.1016 3083.4852 3109.3801 3151.8806 3155.1639 3175.9481 3178.6834 3429.2337 4.2185 3.9017 4.6486 2.1240 5.5923 5.4203 6.1721 20.0430 6.8747 1.3456 3.4359 6.8422 3.6297 9.5679 5.0318 2.8826 2.1787 7.6843 10.9634 3.5647 7.0906 6.9349 3.6303 2.1059 2.8923 1.4807 1.3553 1.3462 1.9495 9.0420 1.3413 1.3964 6.7205 5.6154 3.7832 1.9423 1.3618 1.7912 1.7235 1.1267 1.2012 1.2299 1.1896 1.2621 2.8149 10.7482 1.1993 2.0890 1.0440 1.0402 1.0824 6.0984 8.1758 1.0684 1.0362 1.0927 1.0989 1.1006 1.0898 1.0897 1.0959 1.0971 1.0762 0.0017 0.0040 0.0131 0.0068 0.0377 0.0497 0.0884 0.3892 0.2082 0.0490 0.1406 0.3094 0.2095 0.6648 0.4000 0.2817 0.2169 0.7950 1.4227 0.5355 1.5568 1.8982 1.0519 0.6496 1.1225 0.5942 0.5562 0.5546 0.9418 4.8571 0.7320 0.7846 3.7951 3.5978 2.4506 1.2698 0.9764 1.2939 1.2931 0.9192 1.1096 1.1896 1.2269 1.3777 3.1223 11.9712 1.3688 2.5668 1.3245 1.3378 1.4219 8.7473 12.1429 5.4044 5.4530 6.0053 6.1561 6.2694 6.3789 6.3912 6.5127 6.5311 7.4567 1.0924 0.9515 2.2067 2.3771 2.7818 5.0997 1.5836 0.7325 1.2189 0.7662 8.7451 3.1639 12.1755 30.8086 28.9060 0.9529 63.2971 7.7541 107.3882 95.1435 0.5047 44.4537 4.0690 24.1906 117.5379 55.4052 15.3548 10.8342 3.1938 61.9584 0.6347 0.6430 48.5001 61.8368 4.8280 10.7021 10.1241 25.4404 37.9029 5.0819 8.6317 1.3606 1.2038 1.4897 18.8591 3.0429 10.3937 52.4274 14.8988 7.7723 16.7352 33.2823 0.9467 51.0292 31.7352 1.0806 33.6359 22.3178 2.8498 2.3551 0.8300 3.6556 20.4235 35 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.05 0.06 -0.02 0.02 -0.06 0.03 0.03 -0.07 0.03 0.04 -0.05 0.01 -0.02 -0.02 0.02 0.02 -0.06 0.03 -0.20 0.00 -0.03 0.03 -0.01 0.00 0.02 -0.09 0.05 -0.34 0.13 -0.09 0.04 0.02 -0.01 0.03 -0.06 0.04 0.04 0.00 0.01 -0.01 -0.06 0.02 -0.27 -0.15 -0.02 -0.16 0.07 -0.03 0.03 0.01 -0.01 0.02 -0.13 0.07 -0.27 0.28 -0.11 -0.39 0.08 -0.09 -0.47 0.15 -0.13 0.04 0.06 -0.03 0.03 -0.08 0.05 -0.01 -0.02 0.00 0.00 0.02 0.03 -0.04 0.07 0.04 0.00 -0.02 0.08 0.04 -0.04 0.00 0.00 0.03 0.00 0.03 0.00 -0.10 0.05 0.21 -0.11 -0.05 -0.15 0.11 0.06 -0.06 -0.13 0.05 0.20 -0.12 -0.05 -0.17 0.11 -0.01 0.01 0.00 0.09 -0.11 0.00 0.04 0.00 -0.16 0.00 0.07 -0.08 0.08 0.34 -0.20 -0.08 -0.28 0.18 0.05 -0.06 -0.07 0.09 -0.14 -0.14 0.06 -0.03 -0.20 0.08 0.34 -0.21 -0.09 -0.31 0.19 0.01 0.06 -0.05 0.00 0.04 -0.01 0.11 0.10 -0.05 0.05 0.05 -0.02 -0.19 0.09 -0.09 -0.04 -0.12 0.09 0.09 0.04 0.07 -0.03 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