Gaussian 09 GINC-KIMIK2029 CBGUSER 000133721 EM64L-G09RevD.01 8-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 250.0051999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22BrO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14139.inp" -scrdir="/scratch/" chk=000133721.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 10 10 11 11 12 12 13 9 7 14 22 14 7 8 17 7 9 10 14 15 16 11 12 18 13 19 13 20 21 1.8977 1.2386 1.3582 0.9809 1.222 1.398 1.4455 1.0161 1.4579 1.3948 1.3949 1.4981 1.0932 1.0935 1.3949 1.3949 1.0873 1.3949 1.0871 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 7 7 9 2 2 5 5 5 5 14 14 15 1 1 6 6 6 12 9 9 13 10 10 13 11 11 12 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 8 17 17 9 10 10 5 6 6 14 15 16 15 16 16 6 11 11 12 18 18 13 19 19 13 20 20 12 21 21 4 8 8 111.8815 122.5635 119.4122 117.9951 122.1978 117.8031 119.999 121.0846 122.747 116.1521 108.6549 107.6204 110.0932 109.7299 109.8888 110.7995 121.6993 118.3005 120.0002 120.0008 121.0277 118.9707 120.0063 121.0718 118.9219 120.0005 120.0146 119.9848 119.9932 120.017 119.9898 123.6039 109.9326 126.4635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 8 8 17 17 7 7 7 17 17 17 9 9 10 10 7 7 10 10 7 7 9 9 5 5 15 15 16 16 1 1 6 6 6 6 18 18 9 9 19 19 10 10 20 20 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 8 2 6 2 6 14 15 16 14 15 16 2 5 2 5 1 11 1 11 12 18 12 18 3 4 3 4 3 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 0.0015 -179.979 -0.0036 178.5649 -177.9962 0.5723 -89.9927 151.2519 30.3939 88.027 -30.7285 -151.5865 59.9952 -118.5473 -120.0029 61.4547 0.0451 -179.998 -179.9569 0.0 -179.9974 0.3298 0.0045 -179.6683 -179.0071 1.0132 -61.5877 118.4326 60.4799 -119.4998 179.9598 -0.0336 0.0014 -179.992 -0.0105 -179.9159 179.669 -0.2364 -0.0074 179.9777 179.9862 -0.0287 0.0119 -179.9732 179.9174 -0.0678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 4950 NPrTT= 25279 LenC2= 4570 LenP2D= 15747. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 7.66D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00514 0.00724 0.01313 0.01753 0.01893 0.02057 0.02155 0.02157 0.02157 0.02161 0.02163 0.02180 0.02204 0.02354 0.04145 0.04729 0.05562 0.06671 0.09749 0.13528 0.15654 0.15862 0.15971 0.16006 0.16020 0.16101 0.18500 0.21934 0.22177 0.22303 0.23118 0.23895 0.24567 0.24682 0.24930 0.26382 0.27530 0.28219 0.34319 0.34525 0.35084 0.35178 0.35265 0.35305 0.36035 0.36089 0.39841 0.42285 0.43122 0.44807 0.45139 0.45745 0.46619 0.46974 0.48239 0.49408 0.51109 0.85611 0.91007 RFO step: Lambda=-4.62364200D-08. 1 2 3 0.00141808 0.00000131 0.00000000 0.00000107 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.70448 2.39554 2.62651 1.88107 2.36526 2.61668 2.75837 1.93645 2.85845 2.67847 2.68742 2.86526 2.09212 2.09330 2.66618 2.66523 2.07092 2.67080 2.06693 2.66929 2.06876 2.06932 1.92009 2.10203 2.12839 2.04862 2.15390 2.06999 2.05798 2.12499 2.16100 1.99664 1.90577 1.94581 1.94448 1.91266 1.91260 1.84159 2.11669 2.04823 2.11761 2.11809 2.07247 2.09224 2.08970 2.09137 2.10210 2.08797 2.09417 2.10104 2.09497 2.08470 2.10351 2.15423 1.93810 2.19085 0.00445 -3.13557 -0.00161 -3.10857 -3.04304 0.13319 -3.10409 1.06319 -0.98913 -0.05820 -2.17410 2.05677 0.89858 -2.27845 -2.18677 0.91938 0.09919 -3.08252 -3.09828 0.00320 3.07985 -0.03197 -0.00862 -3.12044 -3.13157 0.01164 -0.99564 2.14757 1.01738 -2.12260 3.10833 -0.02895 0.00534 -3.13194 0.00543 -3.13031 3.11692 -0.01882 -0.00866 3.13425 3.12860 -0.01168 0.00335 -3.13956 3.13907 -0.00385 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00005 -0.00009 0.00001 0.00005 0.00004 0.00006 0.00000 0.00005 0.00008 -0.00005 0.00007 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00004 -0.00009 -0.00009 0.00010 -0.00013 0.00014 0.00000 -0.00002 0.00016 -0.00013 0.00001 0.00006 -0.00016 -0.00012 0.00017 0.00004 0.00008 -0.00002 -0.00006 0.00005 -0.00009 0.00003 0.00005 -0.00004 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00015 0.00011 -0.00049 -0.00053 0.00030 0.00026 0.00140 0.00150 0.00151 0.00064 0.00074 0.00075 0.00029 0.00034 -0.00006 -0.00002 -0.00053 -0.00055 -0.00017 -0.00019 0.00042 0.00049 0.00009 0.00016 0.00031 0.00026 0.00031 0.00027 0.00039 0.00035 0.00012 0.00012 0.00013 0.00014 0.00007 0.00006 -0.00001 -0.00001 0.00003 0.00006 0.00003 0.00006 -0.00013 -0.00016 -0.00012 -0.00015 0.00004 -0.00007 0.00005 0.00000 -0.00003 0.00003 -0.00005 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00007 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00008 0.00009 -0.00011 -0.00010 0.00004 0.00006 0.00002 0.00002 -0.00004 -0.00010 0.00009 0.00017 0.00017 -0.00032 -0.00002 -0.00004 0.00010 -0.00003 -0.00004 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00007 0.00005 0.00003 0.00016 0.00025 -0.00020 -0.00011 0.00113 0.00122 0.00100 0.00080 0.00065 -0.00026 -0.00047 -0.00061 0.00024 0.00015 0.00024 0.00014 -0.00054 0.00019 -0.00054 0.00019 0.00007 -0.00011 0.00007 -0.00011 0.00111 0.00120 0.00126 0.00135 0.00116 0.00125 0.00038 0.00034 -0.00032 -0.00036 -0.00022 -0.00003 -0.00003 0.00015 0.00017 0.00009 0.00021 0.00013 0.00009 0.00017 -0.00009 -0.00001 -0.00005 -0.00002 -0.00004 0.00002 0.00002 0.00007 0.00001 0.00003 0.00008 0.00005 -0.00008 0.00004 -0.00005 -0.00001 0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00017 0.00000 -0.00001 -0.00023 0.00018 0.00006 -0.00001 0.00017 -0.00017 -0.00009 0.00015 0.00001 0.00005 -0.00015 0.00002 0.00004 0.00008 -0.00009 0.00001 -0.00009 0.00008 0.00004 -0.00004 0.00001 -0.00003 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00032 0.00036 -0.00069 -0.00064 0.00143 0.00148 0.00241 0.00230 0.00217 0.00038 0.00028 0.00014 0.00054 0.00048 0.00017 0.00012 -0.00107 -0.00036 -0.00071 0.00001 0.00049 0.00038 0.00016 0.00005 0.00141 0.00146 0.00158 0.00162 0.00155 0.00160 0.00051 0.00046 -0.00018 -0.00022 -0.00015 0.00003 -0.00004 0.00014 0.00020 0.00014 0.00024 0.00019 -0.00003 0.00002 -0.00021 -0.00016 3.70443 2.39552 2.62647 1.88109 2.36528 2.61676 2.75839 1.93647 2.85852 2.67853 2.68734 2.86530 2.09207 2.09329 2.66623 2.66526 2.07093 2.67080 2.06694 2.66930 2.06876 2.06933 1.92019 2.10187 2.12839 2.04862 2.15367 2.07017 2.05805 2.12498 2.16117 1.99647 1.90568 1.94596 1.94449 1.91271 1.91245 1.84161 2.11673 2.04830 2.11751 2.11810 2.07238 2.09232 2.08974 2.09133 2.10211 2.08794 2.09415 2.10108 2.09498 2.08466 2.10354 2.15423 1.93809 2.19086 0.00477 -3.13521 -0.00230 -3.10921 -3.04160 0.13466 -3.10169 1.06549 -0.98696 -0.05782 -2.17382 2.05691 0.89912 -2.27797 -2.18660 0.91950 0.09811 -3.08288 -3.09899 0.00320 3.08034 -0.03160 -0.00846 -3.12040 -3.13015 0.01310 -0.99406 2.14919 1.01893 -2.12100 3.10884 -0.02848 0.00516 -3.13216 0.00528 -3.13028 3.11689 -0.01868 -0.00846 3.13439 3.12883 -0.01150 0.00332 -3.13955 3.13886 -0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.007411 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 10 10 11 11 12 12 13 9 7 14 22 14 7 8 17 7 9 10 14 15 16 11 12 18 13 19 13 20 21 1.9603 1.2677 1.3899 0.9954 1.2516 1.3847 1.4597 1.0247 1.5126 1.4174 1.4221 1.5162 1.1071 1.1077 1.4109 1.4104 1.0959 1.4133 1.0938 1.4125 1.0947 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 8 7 7 9 2 2 5 5 5 5 14 14 15 1 1 6 6 6 12 9 9 13 10 10 13 11 11 12 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 8 17 17 9 10 10 5 6 6 14 15 16 15 16 16 6 11 11 12 18 18 13 19 19 13 20 20 12 21 21 4 8 8 110.0131 120.4377 121.9479 117.3775 123.4096 118.6016 117.9137 121.7527 123.8161 114.3991 109.1924 111.4868 111.4103 109.5872 109.5838 105.5152 121.2773 117.3548 121.3299 121.3576 118.744 119.8765 119.7313 119.8269 120.4414 119.6317 119.9869 120.3805 120.033 119.4445 120.5225 123.4284 111.0448 125.5267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 8 8 17 17 7 7 7 17 17 17 9 9 10 10 7 7 10 10 7 7 9 9 5 5 15 15 16 16 1 1 6 6 6 6 18 18 9 9 19 19 10 10 20 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 8 2 6 2 6 14 15 16 14 15 16 2 5 2 5 1 11 1 11 12 18 12 18 3 4 3 4 3 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 0.2551 -179.6547 -0.0921 -178.1079 -174.3531 7.6311 -177.8514 60.9165 -56.6729 -3.3346 -124.5666 117.844 51.485 -130.5458 -125.2929 52.6763 5.683 -176.6154 -177.5184 0.1832 176.4626 -1.832 -0.4938 -178.7883 -179.4255 0.667 -57.0459 123.0466 58.2916 -121.6159 178.0943 -1.6585 0.3059 -179.4469 0.311 -179.3537 178.5865 -1.0782 -0.4959 179.5792 179.2554 -0.6695 0.1922 -179.8838 179.8556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.0051999999999 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22BrO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.247792 0.000000 6.114062 4.425284 0.000000 4.199546 3.613990 2.274848 0.000000 4.157011 2.297083 3.588287 2.714429 0.000000 2.885856 2.369283 5.757611 4.294947 2.424159 0.000000 3.191587 1.238641 4.452111 3.335523 1.397969 1.457937 0.000000 5.075416 2.819891 2.340112 2.431720 1.445484 3.785329 2.493793 0.000000 1.897670 3.080929 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4.781709 7.783000 6.120424 4.344274 2.469628 3.834368 5.760213 2.820017 1.410379 2.447669 0.000000 4.229015 5.163376 8.681941 7.060497 5.098924 2.848845 4.359245 6.543061 2.442517 2.440162 1.413325 1.412530 0.000000 6.482232 4.279424 1.389889 1.251641 2.425847 4.839775 3.737108 1.516233 5.991497 5.138155 7.143598 6.442430 7.337567 0.000000 5.823983 2.828595 2.644606 3.181342 2.130765 4.193233 2.806902 1.107105 5.385479 4.650017 6.642141 6.057555 6.924544 2.156416 0.000000 5.033534 2.774866 2.654203 3.174710 2.130301 4.195246 2.778103 1.107726 5.080301 5.034890 6.432913 6.398054 6.996575 2.156839 1.763187 0.000000 4.732411 3.242288 3.861091 2.302529 1.024723 2.605924 2.114016 2.134559 3.770629 2.814491 4.763380 4.047374 4.875846 2.485677 2.900299 2.867331 0.000000 5.128442 3.720945 5.869606 4.404339 2.766156 2.173090 2.698586 3.990749 3.424075 1.095885 3.912947 2.174850 3.433714 4.601124 4.138693 4.838167 2.553700 0.000000 2.963764 5.235668 9.315594 7.945069 5.733949 3.451095 4.750752 7.073162 2.173022 3.910933 1.093772 3.441446 2.181802 8.047522 7.553968 7.195885 5.712425 5.006677 0.000000 5.873349 5.666435 8.249510 6.487069 5.034167 3.457396 4.697949 6.392030 3.914727 2.175091 3.442099 1.094743 2.181241 6.921643 6.624435 7.143685 4.634548 2.503494 4.350450 0.000000 5.064542 6.235976 9.719058 8.011429 6.169080 3.943831 5.454066 7.618643 3.431680 3.437020 2.172138 2.183001 1.095039 8.361457 7.998435 8.082820 5.887720 4.344741 2.505839 2.522333 0.000000 8.303405 6.052723 0.995420 2.422548 4.387150 6.806858 5.663670 3.271110 7.942092 7.050186 9.095439 8.325388 9.265826 1.967138 3.566340 3.570628 4.398101 6.421793 9.984065 8.714588 10.269163 0.000000 0.7654508 0.2671195 0.2141758 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4950 NPrTT= 25279 LenC2= 4516 LenP2D= 15424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 8.43D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -640.479739183642 -640.316499216760 0.163239966882 -640.658847200030 -0.342347983270 -640.708612897169 -0.049765697139 -640.778098605638 -0.069485708469 -640.781448456945 -0.003349851307 -640.782266923087 -0.000818466142 -640.782365489510 -0.000098566424 -640.782383575668 -0.000018086158 -640.782385104205 -0.000001528536 -640.782385203121 -0.000000098916 -640.782385211381 -0.000000008260 -640.782385212256 -0.000000000874 -640.782385212418 -0.000000000163 -640.782385212458 -0.000000000040 -640.782385212463 -0.000000000005 -640.782385212 16 6.298409009113e+02 -3.125818976843e+03 1.039009042144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989908. IVT= 94425 IEndB= 94425 NGot= 939524096 MDV= 862506266 LenX= 862506266 LenY= 862481176 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.13343302e-02 1.44955340e+00 1.20900311e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009511353 -0.018891600 -0.001781565 0.014765242 -0.013405326 -0.036262629 0.026231702 0.012429730 -0.009380897 -0.015060682 -0.029327120 0.019606921 -0.019350651 0.010254234 -0.004817978 0.000346478 0.005259107 0.006708330 0.025647650 0.008682766 0.019292877 -0.016087091 0.003697608 0.003210254 -0.008282463 -0.000971027 -0.000391386 -0.006819466 0.010843382 0.004342472 -0.008796080 -0.009687618 0.002521529 -0.006440741 0.011936495 0.001092078 -0.008784988 0.001711644 0.003003945 0.004120021 0.009157749 -0.008477109 0.008305099 0.006220578 -0.001637237 0.002331849 0.001383250 -0.005651208 -0.002922401 -0.001844427 0.003989115 0.004954789 0.003261113 -0.001981940 -0.000028976 -0.005519393 0.000214315 -0.003084889 0.005397952 0.000631184 -0.005777579 -0.001065643 0.001846923 0.005221822 -0.009523455 0.003922003 0.036262629 0.010915360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.798853694332 -640.798874450825 -0.000020756493 -640.798872885005 0.000001565820 -640.798874715504 -0.000001830499 -640.798874733422 -0.000000017918 -640.798874738483 -0.000000005060 -640.798874738776 -0.000000000294 -640.798874738803 -0.000000000027 -640.798874738805 -0.000000000002 -640.798874739 9 6.289852219482e+02 -3.071018028533e+03 1.011888899083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989908. IVT= 94425 IEndB= 94425 NGot= 939524096 MDV= 862506266 LenX= 862506266 LenY= 862481176 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= 12403 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 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 -18.838869 -18.797199 -18.741992 -14.041116 -10.068381 -10.013812 -9.974338 -9.970350 -9.943236 -9.931915 -9.930253 -9.929800 -9.926752 -1.047334 -0.968649 -0.956813 -0.860665 -0.810333 -0.752261 -0.724923 -0.694831 -0.679119 -0.605913 -0.574635 -0.560287 -0.548800 -0.505267 -0.463876 -0.458494 -0.455583 -0.436143 -0.429975 -0.423018 -0.407198 -0.391111 -0.387015 -0.364342 -0.360472 -0.354060 -0.337691 -0.334913 -0.321972 -0.304311 -0.282880 -0.266901 -0.254352 -0.248881 -0.229700 -0.224473 -0.210307 -0.076918 -0.074635 -0.060134 -0.047377 -0.018050 0.014333 0.042656 0.057180 0.058168 0.070272 0.079835 0.092165 0.104469 0.119766 0.123192 0.135590 0.144153 0.150914 0.161441 0.179801 0.185533 0.190412 0.215593 0.219332 0.239055 0.248791 0.252522 0.257555 0.273858 0.275686 0.284928 0.311991 0.326292 0.331402 0.336438 0.345190 0.348880 0.361937 0.365786 0.378272 0.382084 0.390742 0.400509 0.407790 0.420809 0.429718 0.433310 0.445415 0.458384 0.461697 0.472744 0.493322 0.502676 0.513279 0.548440 0.558885 0.571222 0.583684 0.597765 0.603391 0.619053 0.643738 0.665803 0.692744 0.718539 0.727949 0.742109 0.763691 0.792452 0.809831 0.823093 0.852592 0.866583 0.895708 0.901443 0.908811 0.947502 0.974901 0.993537 1.004035 1.063525 1.066954 1.081984 1.104779 1.130151 1.182543 1.255797 1.264148 1.411282 1.446909 1.555065 1.652229 1.691976 7.891494 22.267767 22.353381 22.494867 22.545788 22.558954 22.570380 22.640877 22.656350 22.760094 31.466356 41.427725 41.488533 41.556363 29.115963 29.117327 29.117341 22.045378 15.957595 15.956663 15.956529 15.956731 15.953479 15.954760 15.954874 15.955911 15.955796 2.512049 2.810083 2.461197 2.153745 1.405856 0.905630 1.633450 1.710345 1.439060 1.799015 1.641974 1.556180 1.516867 1.386170 1.396688 1.195588 2.048680 1.440570 1.563590 1.863285 1.369572 1.453541 1.311454 1.805684 1.853974 1.815827 1.411797 1.556846 1.385188 2.404190 0.881807 2.406688 0.943965 1.161264 1.895206 1.056672 2.340565 2.294658 1.657070 1.404210 1.474876 2.015709 1.590735 0.551202 0.566648 0.401760 1.252940 1.535859 1.148774 1.437148 1.799274 1.441212 1.516965 2.054603 1.351411 1.290195 1.752026 1.703393 1.421227 1.371921 1.210581 1.291189 1.285839 1.298799 1.470852 1.367291 1.321055 1.570431 2.092008 1.488350 1.841060 1.464509 1.902042 1.597261 1.613147 1.966409 1.884732 1.920884 1.878601 1.667823 1.979927 2.113806 2.084307 1.525370 1.772114 2.065376 2.923477 1.519272 1.724713 2.792949 2.295789 2.296435 2.206241 2.465349 2.344956 3.165752 2.288433 2.346473 2.068184 2.412732 2.562388 2.534177 2.238658 2.568703 2.502293 2.538798 2.758242 2.764315 2.641666 3.015627 2.892279 2.741558 2.952337 2.710348 2.976317 2.935791 2.732389 2.603192 2.705500 2.792718 3.074411 2.702650 2.604695 3.089615 2.663557 3.632208 2.905957 4.831048 5.103062 5.157608 3.497229 57.405765 57.405616 57.407908 57.402830 57.389529 57.391483 57.391499 57.392046 57.381066 80.074297 105.854357 105.843644 105.843304 6.289852219482D+02 PT2244.600S Sat Jul 8 04:15:05 2017 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 Br O O O N C C C C C C C C C H H H H H H H 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.21485 0.78850 1.35677 1.04685 1.25480 0.51563 0.28327 0.45048 0.02622 0.01547 0.01880 1.13254 0.85916 0.97484 0.86887 1.30263 1.02829 1.03973 0.43561 0.37451 0.22000 1.13236 0.85937 0.95557 0.88508 1.00867 1.26236 1.17678 0.22234 0.50338 0.39055 1.13255 0.85916 0.97791 0.85443 1.27214 1.02308 1.07752 0.44182 0.38074 0.22336 1.15916 0.83117 0.82595 0.70050 0.94212 1.17693 0.99667 0.11009 0.47515 0.17245 1.17434 0.81388 0.75328 0.44204 0.89534 0.88471 0.82826 -0.04711 -0.22319 0.09978 1.17450 0.81401 0.78639 0.27365 0.89350 0.74953 0.85333 0.07504 0.19080 0.03645 1.17422 0.81429 0.73554 0.63291 0.78286 0.98169 0.91113 0.03333 0.22250 0.09880 1.17452 0.81385 0.74088 0.76175 0.92110 0.79751 0.80172 0.13391 0.04013 0.18929 1.17440 0.81403 0.75413 0.55120 0.92138 0.88855 0.79742 0.14122 0.14559 0.17956 1.17440 0.81407 0.75737 0.51638 0.89915 0.90647 0.80639 0.05934 0.11902 0.14614 1.17441 0.81416 0.75579 0.51822 0.89833 0.89943 0.81006 0.00167 0.14057 0.21354 1.17443 0.81416 0.75898 0.52326 0.92835 0.87306 0.79784 0.14890 0.01719 0.18350 1.17467 0.81399 0.81042 0.23281 0.81521 0.71305 0.89776 0.09109 0.17281 0.10652 0.50202 0.21546 0.50097 0.21212 0.48174 0.16162 0.51406 0.22704 0.51189 0.23420 0.51462 0.24786 0.51431 0.24607 0.47038 0.13757 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 Br O O O N C C C C C C C C C H H H H H H H H 0.028356 -0.236159 -0.396466 -0.242696 -0.390198 0.378661 0.152795 -0.387281 -0.374674 -0.367471 -0.198727 -0.226193 -0.219670 0.171658 0.282523 0.286914 0.356638 0.258901 0.253907 0.237521 0.239614 0.392047 0.00000 3.10812353e-01 7.44034184e-01 1.39523353e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7900 1.8911 3.5463 4.0960 -64.0939 -86.8535 -102.9281 0.6115 -1.2547 1.1264 20.5312 -2.2283 -18.3029 0.6115 -1.2547 1.1264 100.1788 42.4525 59.0051 21.2696 25.4321 63.6373 16.5111 13.0318 17.6405 -4.3243 -2943.5695 -900.2579 -836.8344 -187.6951 -2.4789 -310.1673 -228.3691 -200.3030 -268.1391 -752.1674 -743.5040 -265.1648 -35.0370 -70.6019 -115.5430 0 -640.7988747 6.671E-9 2.269E-5 15.2644773,-1.6567003,-13.607777,0.4546047,-0.9328506,0.8374517 C01 [X(C9H8Br1N1O3)] 0.3108124 0.7440342 1.3952335 @ 0.000003181 0.000007758 -0.000009976 0.000001783 -0.000004924 0.000031928 -0.000022668 0.000016264 0.000015537 -0.000001102 -0.000009362 0.000021353 -0.000040490 0.000070474 0.000004098 -0.000038494 0.000044718 0.000029329 0.000034159 -0.000036896 -0.000063492 -0.000043237 -0.000004807 -0.000031274 0.000026088 -0.000030927 0.000021492 0.000007429 0.000001485 -0.000020795 -0.000014402 0.000010771 0.000007331 -0.000017260 -0.000013165 0.000013635 0.000010792 0.000010933 0.000003865 0.000022494 -0.000018942 -0.000049409 -0.000001830 -0.000024530 -0.000002693 0.000027919 0.000010433 0.000009472 0.000028179 -0.000019101 0.000025264 0.000004798 -0.000006164 -0.000002790 0.000001550 0.000001065 0.000000760 0.000002598 0.000000783 -0.000002732 0.000000996 -0.000002904 0.000005273 0.000007517 -0.000002963 -0.000006178 250.0051999999999 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22BrO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000133721 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.0051999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22BrO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14929.inp" -scrdir="/scratch/" chk=000133721-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 000133721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000103 0.000038 0.052000 0.015925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.632425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.3450807722 157 363 157 50 50 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 22 22 22 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 0 250.0051999999999 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22BrO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.308116 0.000000 7.518086 5.131282 0.000000 6.755999 4.953967 2.327040 0.000000 4.356667 2.317722 3.658593 2.747106 0.000000 2.955843 2.455463 6.094513 4.900480 2.436360 0.000000 3.297151 1.267666 4.850137 4.129223 1.384689 1.512625 0.000000 5.305435 2.797109 2.396722 2.463961 1.459669 3.808389 2.468982 0.000000 1.960328 3.154129 7.221493 6.040518 3.624704 1.417388 2.580321 4.927735 0.000000 4.267174 3.548435 6.450094 4.962259 2.981172 1.422119 2.523890 4.372129 2.432831 0.000000 2.894000 4.496022 8.435474 7.025304 4.809796 2.465603 3.871488 6.193891 1.410882 2.817223 0.000000 4.778680 4.781709 7.783000 6.120425 4.344274 2.469629 3.834368 5.760213 2.820017 1.410379 2.447668 0.000000 4.229015 5.163376 8.681941 7.060497 5.098924 2.848844 4.359245 6.543061 2.442517 2.440161 1.413325 1.412529 0.000000 6.482232 4.279423 1.389889 1.251641 2.425847 4.839775 3.737108 1.516233 5.991497 5.138155 7.143598 6.442431 7.337566 0.000000 5.823982 2.828595 2.644606 3.181341 2.130764 4.193232 2.806901 1.107105 5.385479 4.650017 6.642141 6.057555 6.924544 2.156416 0.000000 5.033534 2.774866 2.654203 3.174710 2.130301 4.195246 2.778103 1.107725 5.080302 5.034890 6.432913 6.398054 6.996574 2.156839 1.763188 0.000000 4.732411 3.242288 3.861090 2.302528 1.024723 2.605924 2.114016 2.134559 3.770630 2.814492 4.763381 4.047375 4.875846 2.485677 2.900299 2.867331 0.000000 5.128443 3.720945 5.869606 4.404339 2.766156 2.173090 2.698586 3.990749 3.424075 1.095885 3.912947 2.174850 3.433714 4.601124 4.138693 4.838167 2.553701 0.000000 2.963764 5.235668 9.315593 7.945069 5.733949 3.451095 4.750752 7.073162 2.173022 3.910933 1.093772 3.441446 2.181802 8.047521 7.553968 7.195884 5.712425 5.006677 0.000000 5.873349 5.666435 8.249510 6.487069 5.034167 3.457397 4.697949 6.392031 3.914727 2.175091 3.442099 1.094743 2.181241 6.921643 6.624434 7.143685 4.634549 2.503494 4.350450 0.000000 5.064542 6.235976 9.719058 8.011429 6.169080 3.943831 5.454066 7.618643 3.431680 3.437019 2.172138 2.183000 1.095039 8.361456 7.998435 8.082820 5.887720 4.344740 2.505839 2.522333 0.000000 8.303405 6.052722 0.995420 2.422548 4.387150 6.806858 5.663669 3.271109 7.942092 7.050186 9.095439 8.325388 9.265825 1.967138 3.566340 3.570627 4.398100 6.421793 9.984064 8.714588 10.269162 0.000000 C9H8BrNO3 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 0 250.0051999999999 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22BrO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7654509 0.2671195 0.2141758 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= 4950 NPrTT= 25279 LenC2= 4516 LenP2D= 15424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 8.43D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -640.504788848062 -640.146376671205 0.358412176857 -640.636235262146 -0.489858590942 -640.740483212453 -0.104247950306 -640.782035784692 -0.041552572239 -640.795802325826 -0.013766541134 -640.798621865594 -0.002819539768 -640.798833963484 -0.000212097891 -640.798865352685 -0.000031389200 -640.798869044166 -0.000003691482 -640.798869510265 -0.000000466099 -640.798869594303 -0.000000084038 -640.798869599023 -0.000000004719 -640.798869599970 -0.000000000947 -640.798869600041 -0.000000000071 -640.798869600045 -0.000000000004 -640.798869600 16 6.289852067743e+02 -3.071018063877e+03 1.011888906731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990164. IVT= 94681 IEndB= 94681 NGot= 939524096 MDV= 862506010 LenX= 862506010 LenY= 862480920 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523715 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78902273. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 7.75D-15 1.45D-09 XBig12= 3.11D+02 8.09D+00. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.75D-15 1.45D-09 XBig12= 9.60D+01 2.06D+00. 66 vectors produced by pass 2 Test12= 7.75D-15 1.45D-09 XBig12= 6.30D-01 1.44D-01. 66 vectors produced by pass 3 Test12= 7.75D-15 1.45D-09 XBig12= 4.84D-04 1.79D-03. 55 vectors produced by pass 4 Test12= 7.75D-15 1.45D-09 XBig12= 1.42D-07 3.44D-05. 11 vectors produced by pass 5 Test12= 7.75D-15 1.45D-09 XBig12= 1.10D-11 3.38D-07. 3 vectors produced by pass 6 Test12= 7.75D-15 1.45D-09 XBig12= 1.99D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.179 7.145 151.901 -10.425 -5.724 72.493 246.890 5.416 311.193 -27.724 -31.821 134.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT921.100S Sat Jul 8 04:19:06 2017 -18.83887 -18.79720 -18.74200 -14.04111 -10.06838 -10.01381 -9.97434 -9.97035 -9.94324 -9.93192 -9.93026 -9.92980 -9.92675 -1.04734 -0.96865 -0.95682 -0.86067 -0.81033 -0.75225 -0.72492 -0.69483 -0.67912 -0.60591 -0.57464 -0.56029 -0.54880 -0.50527 -0.46388 -0.45850 -0.45558 -0.43614 -0.42998 -0.42302 -0.40720 -0.39111 -0.38701 -0.36434 -0.36047 -0.35406 -0.33769 -0.33491 -0.32197 -0.30431 -0.28287 -0.26690 -0.25434 -0.24888 -0.22970 -0.22447 -0.21031 -0.07692 -0.07463 -0.06013 -0.04737 -0.01805 0.01433 0.04261 0.05720 0.05820 0.07027 0.07985 0.09217 0.10447 0.11976 0.12320 0.13559 0.14415 0.15092 0.16145 0.17981 0.18553 0.19043 0.21559 0.21933 0.23908 0.24881 0.25252 0.25755 0.27387 0.27563 0.28498 0.31198 0.32629 0.33142 0.33644 0.34519 0.34888 0.36195 0.36579 0.37827 0.38210 0.39071 0.40050 0.40777 0.42082 0.42972 0.43335 0.44542 0.45838 0.46170 0.47272 0.49327 0.50267 0.51327 0.54844 0.55889 0.57120 0.58368 0.59776 0.60337 0.61907 0.64372 0.66581 0.69275 0.71853 0.72796 0.74211 0.76368 0.79246 0.80986 0.82307 0.85260 0.86658 0.89572 0.90144 0.90882 0.94750 0.97488 0.99354 1.00402 1.06352 1.06695 1.08196 1.10481 1.13015 1.18254 1.25581 1.26415 1.41127 1.44689 1.55507 1.65220 1.69199 7.89147 22.26776 22.35338 22.49487 22.54579 22.55895 22.57038 22.64087 22.65635 22.76009 31.46636 41.42773 41.48853 41.55636 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 Br O O O N C C C C C C C C C H H H H H H H H 0.028263 -0.236172 -0.396473 -0.242682 -0.390274 0.378397 0.152905 -0.387239 -0.374424 -0.367366 -0.198739 -0.226232 -0.219633 0.171637 0.282515 0.286909 0.356644 0.258868 0.253906 0.237555 0.239595 0.392040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O O N C C C C C C C C C 0.028263 -0.236172 -0.004433 -0.242682 -0.033630 0.378397 0.152905 0.182185 -0.374424 -0.108499 0.055166 0.011324 0.019962 0.171637 0.00000 -7.93271667e-01 1.24628533e+00 -6.44172442e-01 1.54178511e+02 7.14494911e+00 1.51901002e+02 -1.04254716e+01 -5.72421203e+00 7.24931481e+01 -2.1683 -0.0004 0.0002 0.0003 3.4333 6.7065 17.8016 50.7820 57.3593 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 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1.9744 1.2283 2.2115 6.0795 7.2261 8.5910 8.0900 1.0602 1.0995 1.0865 1.0900 1.0949 1.1000 1.0782 1.0644 0.0016 0.0151 0.0105 0.0143 0.0355 0.0608 0.0811 0.1042 0.2126 0.3894 0.4221 0.4387 0.4902 0.4574 0.5470 0.2630 0.7564 1.0488 0.2550 1.0810 0.3598 1.8372 1.6372 0.7806 0.5979 2.4920 0.6218 1.8758 0.7471 1.1903 0.7816 4.1658 2.2845 1.5972 1.7318 1.2824 1.7314 1.0069 0.9193 1.4582 1.3377 1.7831 8.3442 2.7669 2.4798 2.4449 1.5430 2.8632 8.7771 10.8395 12.9344 13.1980 5.5948 5.9558 6.2869 6.3536 6.4501 6.5368 7.8438 7.7777 0.0748 1.1693 4.2793 2.4040 0.8895 2.0741 5.9382 5.1224 0.6546 0.5644 5.8726 5.1693 8.5316 17.6664 40.0616 34.9413 46.9670 4.2784 9.7309 10.5530 215.4336 18.6633 7.9799 34.9472 46.1261 6.1185 0.3864 23.3292 1.7124 1.2770 0.3996 56.8111 48.5843 147.7589 131.3970 5.5785 1.4869 1.4375 0.0677 13.0321 3.2109 1.5960 11.0438 218.4634 22.8506 53.5347 17.2167 292.7081 14.8211 25.1292 227.0308 147.2328 27.0464 4.4128 1.2843 6.8181 13.2340 14.4857 81.2340 34.6517 35 8 8 8 7 6 6 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