Gaussian 09 GINC-KIMIK2070 CBGUSER 000138058 EM64L-G09RevD.01 11-Jul-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 216.0103999999999 0 1 AuxInfo=1/0/N:12,10,6,4,5,7,8,11,3,9,1,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7s8;s6;s2s10;s11;s4;s5;s6;s7;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2897.inp" -scrdir="/scratch/" chk=000138058.chk nprocshared=4 mem=3GB #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 000138058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 12 12 12 9 11 4 5 6 7 13 8 14 10 15 9 16 9 17 11 18 12 19 20 21 1.8899 1.2289 1.3948 1.395 1.4544 1.3949 1.086 1.3948 1.0873 1.3513 1.0878 1.3949 1.087 1.3948 1.087 1.4905 1.0836 1.5062 1.0927 1.0938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 3 3 10 4 4 9 5 5 9 1 1 7 6 6 11 2 2 10 11 11 11 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 6 6 7 13 13 8 14 14 10 15 15 9 16 16 9 17 17 7 8 8 11 18 18 10 12 12 19 20 21 20 21 21 120.0047 119.9961 119.9992 119.995 122.6163 117.3768 119.9946 121.0501 118.9552 125.078 115.4935 119.4253 120.0031 119.1089 120.8874 120.0049 119.0802 120.9149 120.0002 120.0021 119.9977 120.9386 122.9232 116.1219 122.2602 121.0935 116.6334 109.3684 109.1713 111.149 109.8371 109.5634 107.7286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 2 2 2 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 7 13 7 13 8 14 8 14 10 15 10 15 9 16 9 16 9 17 9 17 11 18 11 18 1 8 1 8 1 7 1 7 2 12 2 12 19 20 21 19 20 21 0.0097 -178.698 -179.9946 1.2977 -0.0012 -179.9151 -179.9968 0.0893 20.0076 -160.6537 -159.9968 19.342 -0.0138 -179.7329 178.7604 -0.9587 -0.0032 -179.9853 179.9124 -0.0696 179.5139 1.0429 0.1992 -178.2718 -179.9921 0.0094 -0.2782 179.7233 -179.9994 -0.0009 -0.0176 179.9809 -0.5172 -179.2236 178.0534 -0.653 -82.7486 37.4531 156.1495 95.974 -143.8244 -25.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3747 LenP2D= 13043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.81D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00388 0.00876 0.01871 0.01915 0.02075 0.02133 0.02155 0.02157 0.02157 0.02157 0.02158 0.02160 0.02222 0.02714 0.03474 0.06505 0.07124 0.14830 0.15130 0.15998 0.16000 0.16002 0.16008 0.16135 0.16196 0.16280 0.18484 0.21251 0.21724 0.22040 0.22140 0.23030 0.24601 0.25010 0.25058 0.26918 0.32061 0.32957 0.34281 0.34507 0.34586 0.35127 0.35132 0.35163 0.35224 0.35432 0.36021 0.38762 0.42129 0.42474 0.46398 0.46573 0.46695 0.48775 0.55232 0.80280 RFO step: Lambda=-1.33692819D-08. 1 2 3 0.00111814 0.00000161 0.00000000 0.00000157 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.70300 2.39807 2.69496 2.69244 2.77161 2.65907 2.06920 2.66424 2.07159 2.58943 2.08036 2.67165 2.06655 2.66511 2.06621 2.81763 2.07436 2.88121 2.09182 2.07951 2.09193 2.05917 2.15254 2.07148 2.11547 2.09607 2.07164 2.12177 2.08177 2.07964 2.23210 2.03628 2.01481 2.07934 2.10367 2.10017 2.07280 2.10516 2.10522 2.08032 2.08505 2.11781 2.11229 2.12951 2.04139 2.13139 2.12002 2.03178 1.92830 1.92163 1.92874 1.90840 1.86785 1.90804 0.00020 -3.14123 -3.14107 0.00069 -0.00038 3.14143 3.14090 -0.00047 0.00320 -3.13895 -3.13807 0.00297 0.00009 -3.14153 3.14152 -0.00010 0.00027 -3.14130 -3.14155 0.00007 3.14063 -0.00002 -0.00041 -3.14105 3.14151 -0.00021 -0.00005 3.14141 3.14150 0.00004 -0.00012 -3.14158 0.00321 -3.13785 -3.13928 0.00284 -2.11090 -0.00116 2.10841 1.03017 3.13990 -1.03371 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00007 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00004 0.00017 -0.00021 0.00005 0.00006 -0.00019 0.00019 -0.00012 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00016 -0.00011 -0.00014 -0.00009 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00005 -0.00002 -0.00011 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00015 -0.00013 -0.00006 -0.00005 -0.00301 -0.00270 -0.00278 -0.00303 -0.00272 -0.00280 -0.00005 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00003 0.00003 -0.00005 -0.00003 -0.00004 -0.00003 0.00006 0.00002 0.00005 0.00002 -0.00012 -0.00022 -0.00012 -0.00021 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00009 0.00005 0.00001 0.00014 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00004 -0.00011 -0.00017 -0.00020 -0.00015 -0.00016 -0.00014 -0.00009 -0.00010 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00004 0.00018 -0.00022 0.00007 0.00003 -0.00022 0.00024 -0.00015 0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00007 0.00003 0.00004 0.00000 -0.00028 -0.00032 -0.00026 -0.00030 0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00003 -0.00013 -0.00018 -0.00017 -0.00022 -0.00321 -0.00285 -0.00294 -0.00317 -0.00281 -0.00290 3.70298 2.39804 2.69496 2.69243 2.77163 2.65907 2.06920 2.66425 2.07159 2.58941 2.08035 2.67165 2.06655 2.66512 2.06621 2.81766 2.07437 2.88120 2.09183 2.07948 2.09197 2.05915 2.15257 2.07146 2.11548 2.09610 2.07161 2.12179 2.08179 2.07961 2.23211 2.03624 2.01484 2.07936 2.10365 2.10018 2.07281 2.10515 2.10522 2.08034 2.08506 2.11778 2.11231 2.12952 2.04136 2.13143 2.12020 2.03156 1.92838 1.92165 1.92852 1.90863 1.86771 1.90807 0.00016 -3.14129 -3.14108 0.00065 -0.00032 3.14146 3.14094 -0.00047 0.00291 -3.13928 -3.13832 0.00267 0.00009 -3.14155 3.14154 -0.00010 0.00022 -3.14133 -3.14155 0.00008 3.14058 -0.00002 -0.00042 -3.14102 3.14152 -0.00018 -0.00004 3.14145 3.14152 0.00003 -0.00012 3.14158 0.00308 -3.13803 -3.13945 0.00263 -2.11411 -0.00402 2.10547 1.02700 3.13710 -1.03660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.005184 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.909805e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 12 12 12 9 11 4 5 6 7 13 8 14 10 15 9 16 9 17 11 18 12 19 20 21 1.9595 1.269 1.4261 1.4248 1.4667 1.4071 1.095 1.4099 1.0962 1.3703 1.1009 1.4138 1.0936 1.4103 1.0934 1.491 1.0977 1.5247 1.1069 1.1004 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 7 3 3 8 3 3 10 4 4 9 5 5 9 1 1 7 6 6 11 2 2 10 11 11 11 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 6 6 7 13 13 8 14 14 10 15 15 9 16 16 9 17 17 7 8 8 11 18 18 10 12 12 19 20 21 20 21 21 117.9818 123.3313 118.6869 121.2077 120.0962 118.696 121.5686 119.2768 119.1546 127.89 116.6701 115.4398 119.1374 120.5316 120.331 118.7628 120.6167 120.6205 119.1937 119.4647 121.3416 121.025 122.0118 116.9631 122.1194 121.468 116.4126 110.4836 110.1011 110.5089 109.3431 107.0201 109.3226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 2 2 2 10 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 7 13 7 13 8 14 8 14 10 15 10 15 9 16 9 16 9 17 9 17 11 18 11 18 1 8 1 8 1 7 1 7 2 12 2 12 19 20 21 19 20 0.0115 -179.9793 -179.9699 0.0393 -0.0219 179.9909 179.9604 -0.0269 0.1833 -179.8488 -179.7979 0.17 0.0051 -179.9966 179.996 -0.0057 0.0152 -179.9834 -179.9975 0.0038 179.9449 -0.0009 -0.0234 -179.9691 179.9953 -0.0123 -0.0031 179.9894 179.9947 0.0022 -0.0066 180.0009 0.1842 -179.7855 -179.8674 0.1628 -120.9455 -0.0667 120.803 59.0244 179.9033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.0103999999999 AuxInfo=1/0/N:12,10,6,4,5,7,8,11,3,9,1,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7s8;s6;s2s10;s11;s4;s5;s6;s7;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.976839 0.000000 4.679618 4.297715 0.000000 4.161460 5.160101 1.394821 0.000000 4.161389 5.117782 1.394961 2.416080 0.000000 6.134046 2.843773 1.454428 2.467653 2.467813 0.000000 2.855445 6.519587 2.415921 1.394914 2.789752 3.746740 0.000000 2.855452 6.486072 2.415960 2.789769 1.394825 3.746783 2.415940 0.000000 1.889899 7.087061 2.789719 2.416063 2.415987 4.244147 1.394871 1.394847 0.000000 6.998574 2.384803 2.490080 2.957525 3.710711 1.351339 4.343070 4.887118 5.141106 0.000000 8.456407 1.228888 3.849373 4.437410 4.920070 2.473649 5.826948 6.202322 6.583512 1.490543 0.000000 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-0.60549 -0.19416 -0.07300 -0.23509 0.05281 0.20724 0.16771 -0.06504 0.09903 0.17335 -1.41114 0.60248 0.10003 0.18983 0.16916 -0.26910 0.24580 -0.00890 2.02623 -1.09361 -0.18260 -0.05920 -0.04372 1.04884 -0.51592 0.25415 0.20438 -0.06662 0.09464 -0.10712 -0.06143 -0.00952 0.01419 0.00266 0.01738 -0.11296 0.08574 -0.00510 -0.00383 0.00204 0.01036 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.21281 0.79359 0.95130 1.36916 1.35422 0.16429 0.51797 0.54125 0.00862 0.02619 0.01861 1.13247 0.85922 0.97438 0.84681 1.31958 1.10512 0.96988 0.42235 0.22926 0.34189 1.17431 0.81391 0.76107 0.37294 0.92642 0.92885 0.78258 -0.13768 -0.31288 0.19765 1.17434 0.81397 0.75502 0.53827 0.93179 0.93806 0.76399 0.10709 0.12154 0.22856 1.17435 0.81400 0.75554 0.53778 0.92581 0.94544 0.76059 0.07773 0.16931 0.23099 1.17442 0.81388 0.76445 0.53211 0.92708 0.96363 0.71561 0.01690 0.15061 0.20051 1.17436 0.81401 0.75496 0.51196 0.92253 0.94022 0.76990 -0.04731 0.13679 0.21462 1.17435 0.81404 0.75504 0.51176 0.93719 0.92461 0.77180 0.02571 0.05209 0.21521 1.17444 0.81399 0.74883 0.65478 0.79506 0.95356 0.82179 -0.06241 0.07400 0.26934 1.17438 0.81397 0.75506 0.53030 0.90990 0.93237 0.78391 0.04702 0.12332 0.25403 1.17459 0.81390 0.79375 0.31640 0.93068 0.87055 0.68157 0.08154 0.01043 0.15895 1.17416 0.81426 0.73021 0.69528 0.92153 0.90329 0.93396 0.19512 0.17590 0.23386 0.51946 0.23503 0.51746 0.22788 0.51445 0.21156 0.51645 0.23040 0.51611 0.22911 0.52157 0.24704 0.50738 0.24153 0.50821 0.23787 0.51406 0.26343 0.8022 2.1226 -0.5039 2.3244 -90.2614 -72.8700 -82.3253 -12.2311 2.2683 1.2347 -8.4425 8.9489 -0.5064 -12.2311 2.2683 1.2347 -111.5545 -19.8296 3.3445 -23.3879 34.2106 -9.5612 -50.0350 -6.6985 1.2078 1.2975 -5153.7131 -453.7160 -113.1089 -216.0155 34.2339 -40.7108 10.0271 11.4095 -1.0977 -943.3167 -870.6382 -107.5000 13.6080 2.2292 -9.6833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:12,10,6,4,5,7,8,11,3,9,1,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7s8;s6;s2s10;s11;s4;s5;s6;s7;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.120141 0.000000 4.793997 4.336862 0.000000 4.239457 5.311401 1.426112 0.000000 4.239538 5.113690 1.424776 2.443455 0.000000 6.259741 2.873715 1.466671 2.546280 2.487427 0.000000 2.922521 6.664997 2.468463 1.407121 2.824224 3.829855 0.000000 2.923617 6.511519 2.474045 2.832580 1.409856 3.795861 2.462102 0.000000 1.959542 7.162961 2.834466 2.432284 2.426976 4.300268 1.413777 1.410318 0.000000 7.212049 2.417759 2.548980 3.093799 3.793130 1.370267 4.498366 5.013214 5.278702 0.000000 8.648559 1.269005 3.894723 4.581259 4.963745 2.491360 5.982993 6.287036 6.699091 1.491027 0.000000 9.709493 2.440293 5.112223 5.497953 6.319440 3.836516 6.893576 7.573637 7.803093 2.563256 1.524672 0.000000 5.080531 5.216630 2.190628 1.094971 3.442903 2.794962 2.158374 3.927445 3.419151 2.820891 4.274654 4.918963 0.000000 5.090395 4.836206 2.181594 3.438861 1.096240 2.685311 3.920459 2.166866 3.419042 4.054945 4.963930 6.429092 4.354233 0.000000 6.796806 2.481806 2.193745 3.501954 2.658087 1.100879 4.662081 4.066792 4.869908 2.094172 2.627009 4.134523 3.877457 2.384526 0.000000 3.020748 7.474000 3.459993 2.177001 3.917772 4.719842 1.093571 3.450136 2.180864 5.181336 6.669509 7.405922 2.488503 5.013999 5.633717 0.000000 3.029334 7.225929 3.464364 3.925964 2.180222 4.667129 3.452489 1.093390 2.180678 5.954441 7.142228 8.494883 5.020805 2.500818 4.744588 4.352326 0.000000 7.105951 3.362949 2.861898 2.866534 4.259337 2.162697 4.234076 5.288696 5.260146 1.097702 2.216377 2.694921 2.225606 4.748824 3.096155 4.711153 6.317019 0.000000 9.695285 3.166871 5.279587 5.490238 6.548301 4.140841 6.843912 7.728455 7.838525 2.839944 2.175120 1.106943 4.810999 6.759220 4.578296 7.263839 8.687629 2.704603 0.000000 10.699102 2.565780 6.013685 6.521817 7.127651 4.648172 7.925597 8.438594 8.770753 3.492293 2.165365 1.100429 5.995375 7.105558 4.735873 8.477487 9.306868 3.770135 1.800889 0.000000 9.700679 3.166446 5.283695 5.492768 6.554144 4.144275 6.847227 7.734621 7.843598 2.841844 2.175487 1.107003 4.811112 6.765765 4.581970 7.266106 8.694632 2.705697 1.779927 1.800711 0.000000 3.2948276 0.1869812 0.1771381 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3729 LenP2D= 12949. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.20D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -474.196001450744 -474.125520722258 0.070480728486 -474.296912580743 -0.171391858485 -474.391828554265 -0.094915973522 -474.420513488987 -0.028684934722 -474.423803059109 -0.003289570122 -474.424496801448 -0.000693742340 -474.424565330794 -0.000068529346 -474.424575247588 -0.000009916793 -474.424576077457 -0.000000829869 -474.424576147809 -0.000000070352 -474.424576156768 -0.000000008960 -474.424576157035 -0.000000000267 -474.424576157145 -0.000000000110 -474.424576157143 0.000000000002 -474.424576157 15 4.638955610545e+02 -2.256357580113e+03 7.393006920061e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.15603893e-01 8.35103159e-01 -1.98251759e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.025189164 0.004115843 -0.000734433 -0.017314060 -0.052363953 0.011288591 -0.024301856 0.000201858 0.001015083 0.013021849 0.014471071 0.000522549 0.007582581 -0.009266267 0.001033995 0.009454242 -0.006290360 -0.000102376 -0.000134301 0.015126180 0.001630505 0.006593711 -0.014292063 -0.002768983 -0.008464013 -0.002837689 -0.000340780 -0.017564066 0.000433667 0.000462908 0.020165197 0.037941744 -0.008482448 -0.000201206 0.006316466 0.007944009 -0.005976120 0.001727071 0.001069470 -0.003576050 -0.004440800 -0.000202909 -0.007836830 -0.006309847 -0.000360917 0.003682444 0.004118177 0.000596902 0.004653564 -0.002698859 -0.000680973 0.004251944 0.007434107 -0.002046007 -0.004118279 0.001318615 -0.007276389 -0.007183276 -0.002120667 -0.000374980 0.002075361 0.007415705 -0.002192817 0.052363953 0.011592152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -474.435473451175 -474.435489707103 -0.000016255928 -474.435489313136 0.000000393967 -474.435489766171 -0.000000453035 -474.435489775188 -0.000000009017 -474.435489776631 -0.000000001443 -474.435489776678 -0.000000000047 -474.435489776688 -0.000000000010 -474.435489777 8 4.631766509369e+02 -2.236820458451e+03 7.299467803716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.04323 -0.21765 -0.01675 0.13285 0.15884 -1.42032 0.43976 -0.25947 -0.21031 0.10394 -0.36769 0.12883 0.07058 1.89621 0.90968 0.45476 -0.17598 -0.27500 0.65654 0.31984 -0.25725 -0.12264 0.11322 0.04157 -0.10105 -0.05735 -0.04564 -0.03524 0.00208 0.04113 -0.10705 0.05002 -0.00665 -0.00449 -0.00574 -0.00328 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.21470 0.78539 0.93512 1.36981 1.35319 0.17511 0.53263 0.55236 0.00833 0.02675 0.01955 1.13255 0.85916 0.97709 0.86709 1.32382 1.07851 0.95903 0.44127 0.23607 0.35917 1.17437 0.81396 0.75836 0.41513 0.91367 0.91609 0.77436 -0.12819 -0.34453 0.21329 1.17439 0.81400 0.75411 0.55932 0.92261 0.93365 0.75168 0.10080 0.12032 0.23494 1.17441 0.81401 0.75644 0.55712 0.91850 0.93873 0.74525 0.08032 0.15207 0.24138 1.17445 0.81391 0.76246 0.55253 0.91786 0.96835 0.70160 -0.00156 0.16070 0.20774 1.17439 0.81405 0.75534 0.52668 0.91377 0.93551 0.76568 -0.04546 0.12299 0.22361 1.17439 0.81407 0.75469 0.53271 0.92850 0.92189 0.76637 0.01708 0.06181 0.22093 1.17455 0.81399 0.75147 0.66340 0.76169 0.94623 0.80783 -0.01619 0.04566 0.26792 1.17439 0.81400 0.75196 0.54728 0.90459 0.93266 0.77350 0.02957 0.10259 0.26573 1.17466 0.81394 0.79272 0.34104 0.92250 0.86324 0.66411 0.06553 0.00316 0.17505 1.17421 0.81427 0.72724 0.71869 0.91308 0.90455 0.91667 0.21108 0.19836 0.20667 0.51584 0.24881 0.51359 0.23967 0.50838 0.22151 0.51201 0.23477 0.51189 0.23232 0.51559 0.26486 0.50420 0.26075 0.50611 0.23690 0.50416 0.26076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O C C C C C C C C C C H H H H H H H H H 0.027050 -0.233750 0.493492 -0.365818 -0.378229 -0.258021 -0.186560 -0.192425 -0.216563 -0.296274 0.184061 -0.784817 0.235350 0.246733 0.270103 0.253217 0.255783 0.219545 0.235058 0.256989 0.235076 0.00000 2.85637828e-01 9.72470693e-01 -3.36808035e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7260 2.4718 -0.0856 2.5776 -90.8799 -72.8326 -83.3678 -13.2703 0.3866 -0.5604 -8.5198 9.5275 -1.0077 -13.2703 0.3866 -0.5604 -127.2187 -13.3974 6.2000 -24.4307 40.0068 0.9161 -52.1137 -4.5334 2.0655 -0.0228 -5401.5538 -463.0427 -104.4416 -217.2077 -18.6640 -35.8598 5.1525 -25.7216 7.4895 -983.7874 -927.9783 -106.3381 -1.3123 -8.8067 -7.8334 0 -474.4354898 8.366E-9 8.183E-6 -6.3342367,7.0834508,-0.7492141,-9.86613,0.2873945,-0.4166411 C01 [X(C10H9Br1O1)] 0.2856378 0.9724707 -0.0336808 @ -0.000002604 0.000000895 0.000001166 0.000012531 -0.000004543 -0.000005102 0.000000076 0.000006888 0.000002898 0.000001767 -0.000001389 -0.000001729 -0.000006427 0.000004541 -0.000000440 -0.000015566 -0.000003587 -0.000000636 -0.000006035 -0.000004345 -0.000000093 -0.000000534 0.000001361 0.000002558 0.000015818 0.000003335 0.000001687 -0.000004139 0.000001702 -0.000004677 -0.000029838 -0.000023453 0.000015947 -0.000015781 -0.000007362 0.000008302 0.000002137 0.000002155 -0.000000494 0.000003538 -0.000000992 0.000001849 0.000006416 0.000002688 -0.000000833 -0.000002295 0.000002456 -0.000000957 0.000000625 0.000001021 0.000001680 -0.000000654 0.000005192 -0.000004310 0.000015338 0.000013550 -0.000003525 0.000012758 -0.000010068 -0.000007342 0.000012867 0.000009957 -0.000005947 216.0103999999999 AuxInfo=1/0/N:12,10,6,4,5,7,8,11,3,9,1,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7s8;s6;s2s10;s11;s4;s5;s6;s7;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138058 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0103999999999 0 1 AuxInfo=1/0/N:12,10,6,4,5,7,8,11,3,9,1,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7s8;s6;s2s10;s11;s4;s5;s6;s7;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21624.inp" -scrdir="/scratch/" chk=000138058-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 000138058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000045 0.000016 0.013072 0.004748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.632966e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.2615182646 139 319 139 42 42 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 21 21 21 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 0 216.0103999999999 AuxInfo=1/0/N:12,10,6,4,5,7,8,11,3,9,1,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7s8;s6;s2s10;s11;s4;s5;s6;s7;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.120142 0.000000 4.793998 4.336862 0.000000 4.239456 5.311401 1.426113 0.000000 4.239538 5.113690 1.424776 2.443455 0.000000 6.259741 2.873715 1.466670 2.546280 2.487427 0.000000 2.922520 6.664998 2.468464 1.407121 2.824224 3.829855 0.000000 2.923617 6.511519 2.474045 2.832579 1.409856 3.795861 2.462102 0.000000 1.959542 7.162962 2.834467 2.432284 2.426976 4.300268 1.413776 1.410318 0.000000 7.212049 2.417760 2.548979 3.093799 3.793130 1.370267 4.498366 5.013213 5.278702 0.000000 8.648560 1.269006 3.894724 4.581259 4.963745 2.491361 5.982994 6.287036 6.699092 1.491027 0.000000 9.709492 2.440294 5.112222 5.497953 6.319440 3.836516 6.893576 7.573636 7.803093 2.563257 1.524671 0.000000 5.080531 5.216631 2.190628 1.094971 3.442903 2.794962 2.158374 3.927445 3.419151 2.820891 4.274655 4.918962 0.000000 5.090395 4.836206 2.181594 3.438861 1.096239 2.685311 3.920459 2.166867 3.419043 4.054945 4.963930 6.429091 4.354233 0.000000 6.796806 2.481806 2.193745 3.501955 2.658088 1.100879 4.662082 4.066792 4.869909 2.094172 2.627010 4.134522 3.877457 2.384526 0.000000 3.020748 7.474001 3.459993 2.177001 3.917772 4.719842 1.093571 3.450135 2.180864 5.181336 6.669510 7.405922 2.488503 5.013999 5.633717 0.000000 3.029334 7.225930 3.464364 3.925964 2.180222 4.667129 3.452489 1.093391 2.180678 5.954441 7.142229 8.494883 5.020805 2.500819 4.744589 4.352326 0.000000 7.105951 3.362950 2.861898 2.866534 4.259338 2.162697 4.234076 5.288696 5.260146 1.097702 2.216377 2.694920 2.225606 4.748823 3.096155 4.711153 6.317019 0.000000 9.695285 3.166871 5.279587 5.490238 6.548301 4.140841 6.843912 7.728455 7.838525 2.839944 2.175120 1.106943 4.810998 6.759220 4.578296 7.263839 8.687629 2.704603 0.000000 10.699101 2.565780 6.013684 6.521817 7.127650 4.648172 7.925597 8.438593 8.770753 3.492293 2.165364 1.100429 5.995374 7.105557 4.735872 8.477487 9.306868 3.770134 1.800889 0.000000 9.700679 3.166446 5.283695 5.492768 6.554144 4.144275 6.847227 7.734621 7.843599 2.841844 2.175486 1.107003 4.811112 6.765765 4.581970 7.266107 8.694633 2.705697 1.779927 1.800710 0.000000 C10H9BrO 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 0 216.0103999999999 AuxInfo=1/0/N:12,10,6,4,5,7,8,11,3,9,1,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21BrO1C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7s8;s6;s2s10;s11;s4;s5;s6;s7;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2948272 0.1869812 0.1771381 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= 4005 NPrTT= 20164 LenC2= 3729 LenP2D= 12949. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.20D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -474.221831919825 -473.578266032040 0.643565887785 -474.150617050271 -0.572351018231 -474.369441203434 -0.218824153163 -474.415032111520 -0.045590908086 -474.433575495085 -0.018543383565 -474.435190405125 -0.001614910041 -474.435347228279 -0.000156823153 -474.435466877037 -0.000119648758 -474.435474470390 -0.000007593353 -474.435482416408 -0.000007946018 -474.435483441781 -0.000001025373 -474.435483612789 -0.000000171008 -474.435483623097 -0.000000010309 -474.435483623368 -0.000000000271 -474.435483623417 -0.000000000049 -474.435483623423 -0.000000000006 -474.435483623 17 4.631766529232e+02 -2.236820479902e+03 7.299468250912e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 939524096 MDV= 892104331 LenX= 892104331 LenY= 892084569 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719687. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 6.17D-15 1.52D-09 XBig12= 9.07D+02 2.71D+01. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.17D-15 1.52D-09 XBig12= 1.78D+02 3.05D+00. 63 vectors produced by pass 2 Test12= 6.17D-15 1.52D-09 XBig12= 1.49D+00 2.43D-01. 63 vectors produced by pass 3 Test12= 6.17D-15 1.52D-09 XBig12= 1.37D-03 5.89D-03. 45 vectors produced by pass 4 Test12= 6.17D-15 1.52D-09 XBig12= 1.74D-07 6.60D-05. 8 vectors produced by pass 5 Test12= 6.17D-15 1.52D-09 XBig12= 1.90D-11 5.87D-07. 1 vectors produced by pass 6 Test12= 6.17D-15 1.52D-09 XBig12= 2.63D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.148 4.297 115.411 0.033 0.051 52.063 512.758 1.048 244.865 0.168 0.126 75.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.500S 2017-07-11T18:11:14.000+02:00 -18.75015 -9.98962 -9.98061 -9.94332 -9.93804 -9.93682 -9.93591 -9.93491 -9.93381 -9.92025 -9.90046 -0.94309 -0.81820 -0.77151 -0.73396 -0.70718 -0.69240 -0.66327 -0.59061 -0.57725 -0.53945 -0.48209 -0.47897 -0.43776 -0.43192 -0.41921 -0.40407 -0.39883 -0.39621 -0.36811 -0.36714 -0.35303 -0.34055 -0.33018 -0.32400 -0.32260 -0.30408 -0.26618 -0.26157 -0.25595 -0.21875 -0.20152 -0.11597 -0.06557 -0.05733 -0.04508 0.01347 0.03691 0.04772 0.05205 0.08105 0.08402 0.08619 0.10540 0.11083 0.13173 0.14122 0.15351 0.15685 0.15865 0.17787 0.17968 0.19497 0.20999 0.24013 0.24302 0.25328 0.26068 0.26539 0.27169 0.28162 0.29649 0.30290 0.31672 0.31925 0.32998 0.33490 0.33762 0.34817 0.34993 0.36776 0.37625 0.38255 0.39458 0.39666 0.40576 0.41555 0.42704 0.42868 0.43941 0.44278 0.46650 0.48124 0.49149 0.50298 0.54305 0.55456 0.57178 0.58936 0.60974 0.64629 0.67316 0.72354 0.74035 0.75056 0.75308 0.81567 0.82680 0.87691 0.89959 0.90863 0.91735 0.94597 0.95704 0.99257 1.02477 1.04463 1.08597 1.11040 1.15633 1.18658 1.24440 1.28717 1.30712 1.40235 1.43393 1.63979 7.50196 22.25729 22.43271 22.48128 22.54080 22.56107 22.60745 22.63494 22.68027 22.72881 22.75637 41.53369 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 Br O C C C C C C C C C C H H H H H H H H H 0.027061 -0.233752 0.493536 -0.365889 -0.378221 -0.258042 -0.186527 -0.192437 -0.216585 -0.296286 0.184082 -0.784822 0.235360 0.246735 0.270116 0.253210 0.255786 0.219550 0.235057 0.256990 0.235076 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C C C C C C C C 0.027061 -0.233752 0.493536 -0.130529 -0.131485 0.012074 0.066683 0.063349 -0.216585 -0.076736 0.184082 -0.057699 0.00000 3.05174165e-01 -9.67093672e-01 3.50244702e-03 2.77147665e+02 4.29682168e+00 1.15411182e+02 3.32777834e-02 5.10564551e-02 5.20633234e+01 -8.2713 -2.2677 -0.0009 -0.0006 -0.0005 4.2762 36.7758 51.0319 73.1221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7246 51.0253 73.1143 96.1854 128.3747 169.9230 181.4256 208.8910 296.5101 335.7831 351.5677 407.8981 476.0976 490.8077 555.8267 571.7511 625.2515 649.0151 716.8263 816.6325 825.3363 827.7723 881.8136 908.8864 957.7886 960.2792 972.5607 994.3501 1013.0150 1029.9299 1060.8403 1111.4383 1181.8750 1189.7883 1217.6222 1290.8488 1311.0084 1316.3866 1365.8813 1373.4131 1400.9250 1442.6259 1455.3713 1474.3193 1563.1742 1568.1093 1594.8517 1648.9831 2977.2245 3059.4112 3093.3440 3117.9945 3125.1287 3137.7089 3145.8742 3171.6722 3175.6602 3.9622 7.1308 5.4881 1.0580 3.6412 3.5220 11.4785 6.2152 4.5648 3.7129 5.0530 2.8215 3.5454 2.5897 5.3955 2.6359 7.0770 5.7743 3.2906 5.1957 1.4263 1.2858 1.7385 3.2123 1.8831 1.3495 1.3783 4.6205 1.2921 1.6393 2.6692 1.4184 2.2056 1.1621 1.5869 1.4489 1.9696 1.5535 1.3007 3.9287 3.3642 1.0940 1.0503 2.4121 7.2356 6.8260 6.0691 5.7113 1.0377 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