Gaussian 09 GINC-KIMIK2125 CBGUSER 000002596 EM64L-G09RevD.01 10-Apr-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 260.02319999999986 0 1 AuxInfo=1/0/N:15,12,14,13,7,6,11,8,10,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1,15.1/rA:22BrO1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s6;s4;s2s6s8;s3s7;s1s8s10;s7;s5s6;s5s12;s4;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31796.inp" -scrdir="/scratch/" chk=000002596.chk nprocshared=4 mem=4GB #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 000002596 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 R23 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 12 12 13 14 15 15 15 11 9 10 8 15 17 13 14 7 9 13 10 12 9 11 11 14 16 18 19 20 21 22 1.8816 1.2267 1.2259 1.3681 1.4378 1.018 1.3522 1.3508 1.3871 1.4693 1.3905 1.472 1.3953 1.494 1.3452 1.491 1.3862 1.0847 1.0856 1.0851 1.0952 1.0949 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 13 7 7 9 6 6 10 4 4 9 2 2 6 3 3 7 1 1 8 7 7 14 5 5 6 5 5 12 4 4 4 20 20 21 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 17 17 14 9 13 13 10 12 12 9 11 11 6 8 8 7 11 11 8 10 10 14 16 16 6 18 18 12 19 19 20 21 22 21 22 22 123.2614 113.3381 113.4246 116.426 121.167 118.07 120.7631 120.3249 119.6233 120.0519 114.5645 125.3203 120.1152 120.1875 121.4515 118.361 120.0674 122.1591 117.7735 121.8529 115.8887 122.2584 117.8711 122.2964 119.8325 123.877 114.1602 121.9628 124.1326 115.1514 120.7159 111.7636 109.6885 111.2291 107.66 109.1059 107.2262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 17 17 8 8 8 17 17 17 14 14 13 13 9 9 13 13 7 7 13 13 7 7 9 9 6 6 12 12 6 6 10 10 4 4 11 11 4 4 9 9 3 3 7 7 7 7 16 16 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 15 15 15 15 15 15 13 13 14 14 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 9 11 9 11 20 21 22 20 21 22 6 18 12 19 10 12 10 12 2 8 2 8 5 18 5 18 3 11 3 11 14 16 14 16 2 6 2 6 1 10 1 10 1 8 1 8 5 19 5 19 -58.4062 121.5586 158.3881 -21.6471 -33.7866 -153.1134 88.434 109.3911 -9.9357 -128.3883 0.0018 179.9933 -0.0048 -179.9994 0.0227 -179.9788 -179.998 0.0005 -179.9232 0.076 0.098 -179.9028 0.0002 -179.9907 179.9797 -0.0112 179.8237 -0.1189 -0.1748 179.8826 -0.0032 179.9957 179.9953 -0.0058 -0.1093 179.8915 179.9239 -0.0753 0.0343 -179.9869 179.9973 -0.0239 0.1599 -179.8201 -179.8988 0.1212 0.0056 179.9999 -179.9933 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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= 5356 NPrTT= 27582 LenC2= 5021 LenP2D= 17521. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.52D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00597 0.01021 0.01338 0.01599 0.01764 0.01825 0.01948 0.02012 0.02211 0.02229 0.02277 0.02310 0.02361 0.02606 0.04320 0.04437 0.07345 0.07753 0.15413 0.15608 0.15999 0.16002 0.16032 0.16127 0.16699 0.19066 0.21443 0.22418 0.23332 0.23834 0.24269 0.24747 0.25005 0.25024 0.25161 0.25835 0.31731 0.32549 0.34059 0.34224 0.34361 0.34831 0.35332 0.35383 0.35436 0.36103 0.40391 0.42799 0.43190 0.44409 0.45199 0.46856 0.48198 0.52896 0.53392 0.54827 0.61822 0.89114 0.92645 RFO step: Lambda=-3.63547166D-08. 1 2 0.00057337 0.00000027 0.00000038 0.00000032 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 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 3.70214 2.39799 2.40925 2.59022 2.78615 1.93940 2.57575 2.59085 2.68168 2.80687 2.68336 2.85027 2.66604 2.86510 2.65642 2.75059 2.67095 2.06591 2.06822 2.06984 2.08298 2.08384 2.08317 2.26212 1.98876 2.03230 2.04216 2.11643 2.07197 2.09478 2.12120 2.06860 2.09338 2.08519 2.12236 2.07564 2.12421 2.10822 2.05076 2.09656 2.16752 2.01910 2.07883 2.02115 2.18320 2.07124 2.08284 2.12910 2.15298 2.04050 2.08970 2.15942 2.01612 2.10765 1.95045 1.87338 1.95095 1.90773 1.87329 1.90774 -0.00428 3.13845 3.13971 -0.00075 -1.03805 -3.12949 1.06195 2.10110 0.00966 -2.08209 0.00032 3.14101 0.00072 -3.14150 0.00244 -3.14017 -3.13972 0.00085 -3.13719 0.00376 0.00498 -3.13725 -0.00110 3.14142 3.13993 -0.00074 3.13824 -0.00421 -0.00232 3.13842 0.00009 -3.14099 3.14068 -0.00040 -0.00772 3.13451 3.13277 -0.00819 0.00389 -3.13598 -3.13658 0.00675 0.00022 3.14014 -3.14047 -0.00056 -0.00092 3.14133 3.14014 -0.00079 -0.00001 0.00003 0.00000 -0.00006 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00011 0.00009 0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00005 0.00006 0.00001 0.00006 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00009 0.00006 -0.00015 0.00006 -0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00002 0.00003 0.00005 -0.00008 -0.00004 -0.00004 0.00008 0.00000 -0.00007 0.00007 -0.00008 0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00005 -0.00001 0.00005 -0.00001 -0.00002 0.00003 -0.00011 0.00002 0.00013 0.00011 -0.00006 -0.00010 -0.00108 -0.00098 -0.00008 0.00002 0.00004 -0.00005 -0.00002 -0.00098 -0.00107 -0.00104 -0.00010 0.00009 -0.00007 0.00001 -0.00031 -0.00017 -0.00027 -0.00014 -0.00001 0.00002 -0.00005 -0.00002 0.00020 0.00001 0.00024 0.00004 -0.00002 0.00026 -0.00016 0.00012 -0.00002 0.00002 0.00011 0.00016 0.00045 0.00041 0.00035 0.00031 -0.00040 -0.00048 -0.00030 -0.00037 0.00031 0.00038 0.00002 0.00009 0.00013 0.00005 0.00009 0.00000 0.00000 0.00002 0.00001 -0.00008 -0.00008 -0.00002 -0.00003 0.00001 -0.00003 -0.00007 0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00008 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00014 -0.00007 -0.00007 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00009 -0.00004 -0.00002 -0.00003 -0.00005 0.00005 0.00016 0.00019 -0.00009 -0.00006 -0.00008 -0.00007 -0.00010 0.00017 0.00018 0.00016 -0.00015 0.00032 -0.00015 0.00024 -0.00018 -0.00015 -0.00015 -0.00011 0.00000 0.00002 -0.00004 -0.00002 0.00028 -0.00020 0.00032 -0.00016 0.00021 0.00006 0.00017 0.00003 -0.00017 -0.00017 -0.00013 -0.00014 0.00033 0.00031 0.00029 0.00027 0.00002 -0.00046 0.00006 -0.00042 -0.00037 0.00010 -0.00022 0.00025 0.00031 -0.00009 0.00032 -0.00009 -0.00004 0.00005 0.00001 -0.00019 0.00001 0.00000 -0.00006 0.00005 -0.00003 -0.00009 0.00006 0.00004 0.00000 0.00006 0.00002 -0.00009 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00023 -0.00001 -0.00022 0.00004 0.00000 -0.00003 0.00003 -0.00006 0.00006 0.00000 0.00002 0.00007 -0.00009 -0.00003 -0.00006 0.00008 -0.00001 -0.00006 0.00007 -0.00006 0.00005 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00011 0.00008 -0.00011 -0.00005 -0.00093 -0.00079 -0.00018 -0.00004 -0.00004 -0.00012 -0.00011 -0.00081 -0.00089 -0.00088 -0.00025 0.00041 -0.00022 0.00024 -0.00049 -0.00032 -0.00042 -0.00024 -0.00002 0.00004 -0.00010 -0.00004 0.00049 -0.00019 0.00056 -0.00012 0.00019 0.00032 0.00002 0.00015 -0.00019 -0.00015 -0.00002 0.00002 0.00078 0.00072 0.00064 0.00058 -0.00038 -0.00094 -0.00024 -0.00080 -0.00006 0.00048 -0.00019 0.00035 0.00044 -0.00004 0.00040 -0.00008 3.70210 2.39804 2.40927 2.59003 2.78617 1.93940 2.57569 2.59089 2.68165 2.80678 2.68342 2.85030 2.66604 2.86516 2.65644 2.75050 2.67092 2.06590 2.06822 2.06983 2.08299 2.08382 2.08317 2.26235 1.98874 2.03209 2.04220 2.11643 2.07194 2.09481 2.12114 2.06866 2.09338 2.08520 2.12243 2.07555 2.12418 2.10816 2.05085 2.09655 2.16747 2.01917 2.07877 2.02121 2.18320 2.07121 2.08286 2.12912 2.15295 2.04050 2.08973 2.15940 2.01607 2.10771 1.95044 1.87337 1.95106 1.90781 1.87318 1.90769 -0.00521 3.13766 3.13953 -0.00078 -1.03809 -3.12961 1.06183 2.10029 0.00877 -2.08297 0.00006 3.14142 0.00050 -3.14126 0.00195 -3.14049 -3.14014 0.00061 -3.13721 0.00380 0.00489 -3.13729 -0.00061 3.14122 3.14049 -0.00086 3.13843 -0.00389 -0.00230 3.13856 -0.00010 -3.14114 3.14066 -0.00038 -0.00694 3.13523 3.13341 -0.00761 0.00351 -3.13691 -3.13682 0.00595 0.00017 3.14062 -3.14066 -0.00021 -0.00048 3.14129 3.14055 -0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.002627 0.000573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.474970e-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 3 4 4 4 5 5 6 6 6 7 7 8 8 10 12 12 13 14 15 15 15 11 9 10 8 15 17 13 14 7 9 13 10 12 9 11 11 14 16 18 19 20 21 22 1.9591 1.269 1.2749 1.3707 1.4744 1.0263 1.363 1.371 1.4191 1.4853 1.42 1.5083 1.4108 1.5161 1.4057 1.4555 1.4134 1.0932 1.0945 1.0953 1.1023 1.1027 1.1024 -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 8 8 15 13 7 7 9 6 6 10 4 4 9 2 2 6 3 3 7 1 1 8 7 7 14 5 5 6 5 5 12 4 4 4 20 20 21 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 17 17 14 9 13 13 10 12 12 9 11 11 6 8 8 7 11 11 8 10 10 14 16 16 6 18 18 12 19 19 20 21 22 21 22 22 129.6101 113.9474 116.4424 117.0069 121.2626 118.7151 120.0223 121.536 118.5222 119.9417 119.4723 121.6021 118.9255 121.7081 120.792 117.4999 120.124 124.1899 115.6861 119.1083 115.8036 125.088 118.6735 119.3379 121.9886 123.3568 116.9121 119.7311 123.7254 115.5152 120.7594 111.7528 107.337 111.7814 109.3047 107.3315 109.3053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 17 17 8 8 8 17 17 17 14 14 13 13 9 9 13 13 7 7 13 13 7 7 9 9 6 6 12 12 6 6 10 10 4 4 11 11 4 4 9 9 3 3 7 7 7 7 16 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 8 8 8 8 15 15 15 15 15 15 13 13 14 14 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 9 11 9 11 20 21 22 20 21 22 6 18 12 19 10 12 10 12 2 8 2 8 5 18 5 18 3 11 3 11 14 16 14 16 2 6 2 6 1 10 1 10 1 8 1 8 5 19 5 -0.245 179.82 179.892 -0.0429 -59.4758 -179.3065 60.8451 120.3843 0.5536 -119.2948 0.0181 179.9666 0.0411 -179.9948 0.1401 -179.9184 -179.8926 0.0489 -179.7478 0.2155 0.2854 -179.7513 -0.063 179.9898 179.9047 -0.0425 179.8079 -0.2413 -0.1328 179.8179 0.0049 -179.9656 179.9474 -0.0231 -0.4422 179.5942 179.4945 -0.4691 0.2228 -179.6782 -179.7125 0.3865 0.0128 179.9167 -179.9357 -0.0318 -0.0527 179.985 179.917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.02319999999986 AuxInfo=1/0/N:15,12,14,13,7,6,11,8,10,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1,15.1/rA:22BrO1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s6;s4;s2s6s8;s3s7;s1s8s10;s7;s5s6;s5s12;s4;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.208959 0.000000 3.036551 5.343247 0.000000 3.166089 2.710014 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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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21335 0.79942 1.13736 1.17471 1.34739 0.31788 0.33254 0.52729 0.02195 0.01961 0.01949 1.13248 0.85916 0.97623 0.85451 1.35426 1.08792 0.94648 0.41280 0.19585 0.33160 1.13248 0.85915 0.97628 0.85605 1.34320 1.09187 0.95370 0.41365 0.19395 0.33704 1.15909 0.83117 0.82079 0.73829 0.96185 1.06925 1.09742 0.11823 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0.51148 0.20676 2.6236 -0.3825 0.6949 2.7409 -81.2267 -110.0142 -94.5831 -8.3189 1.3056 -2.5221 14.0480 -14.7395 0.6915 -8.3189 1.3056 -2.5221 -19.8165 -76.4182 -1.0686 -24.9356 7.6748 4.2353 -27.0684 -20.0348 2.6552 -7.8625 -2697.7212 -1758.1440 -140.4762 -318.1286 -10.3574 -131.3760 2.3588 -0.6579 12.0344 -747.8615 -532.2949 -298.9005 -10.3936 8.9184 -51.8855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.02319999999986 AuxInfo=1/0/N:15,12,14,13,7,6,11,8,10,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1,15.1/rA:22BrO1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s6;s4;s2s6s8;s3s7;s1s8s10;s7;s5s6;s5s12;s4;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.338409 0.000000 3.106765 5.522308 0.000000 3.124764 2.842025 4.838115 0.000000 7.081179 4.229694 5.113987 6.241061 0.000000 4.841673 2.407858 3.701442 3.818069 2.450021 0.000000 4.304300 3.687915 2.414652 4.295457 2.853213 1.419084 0.000000 2.914346 2.424616 3.707008 1.370685 5.015974 2.566048 2.924835 0.000000 4.335230 1.268961 4.253369 2.494472 3.789672 1.485333 2.531355 1.516145 0.000000 2.905021 4.247724 1.274922 3.785219 4.361436 2.554948 1.508296 2.539091 2.978850 0.000000 1.959088 3.671794 2.414465 2.423666 5.170492 2.883236 2.509328 1.405715 2.517221 1.455550 0.000000 5.431946 4.839774 2.854820 5.706233 2.455443 2.432310 1.410807 4.335634 3.807405 2.527745 3.808796 0.000000 6.261236 2.866681 4.857195 5.006844 1.363029 1.419972 2.442623 3.874666 2.516562 3.841698 4.303118 2.774980 0.000000 6.702032 5.007768 4.266285 6.498675 1.371016 2.766606 2.429333 5.162956 4.250943 3.816203 4.937790 1.413408 2.331246 0.000000 4.549633 2.746891 6.237714 1.474370 6.795482 4.543004 5.350600 2.574767 3.062174 5.110337 3.837898 6.734090 5.459695 7.309284 0.000000 5.487083 5.807893 2.526740 6.318194 3.443515 3.424198 2.167235 4.965170 4.693622 2.722376 4.158080 1.093235 3.868110 2.197728 7.475681 0.000000 2.514652 3.861661 4.847759 1.026286 7.033241 4.583810 4.810546 2.018416 3.393399 3.991902 2.537159 6.201798 5.864132 7.143401 2.138834 6.671097 0.000000 6.888210 2.557866 5.831124 5.149745 2.099073 2.180734 3.436779 4.229143 2.726652 4.730764 4.945828 3.869341 1.094457 3.314212 5.300510 4.962392 6.100458 0.000000 7.615358 6.068990 4.951822 7.583246 2.091195 3.861325 3.431237 6.239400 5.344951 4.710350 5.930834 2.186540 3.303482 1.095311 8.404227 2.552767 8.204556 4.182277 0.000000 5.152482 2.539924 6.572620 2.143204 6.612961 4.516885 5.457180 2.943601 3.083373 5.401857 4.254306 6.786848 5.272870 7.234465 1.102265 7.593152 2.884305 5.000271 8.315711 0.000000 4.774921 3.845790 6.906280 2.087754 7.881775 5.588667 6.293283 3.407583 4.121259 5.872905 4.496016 7.695378 6.553202 8.348074 1.102721 8.371688 2.263945 6.401512 9.443177 1.798511 0.000000 5.149832 2.549478 6.582927 2.143632 6.636515 4.535623 5.474876 2.951697 3.097505 5.413446 4.260680 6.807351 5.294512 7.257728 1.102366 7.612617 2.879309 5.021308 8.340011 1.775994 1.798601 0.000000 0.7099369 0.3408061 0.2306022 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= 161 162 162 162 162 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 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= 5356 NPrTT= 27582 LenC2= 5001 LenP2D= 17369. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.57D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -657.514073931954 -657.369734309036 0.144339622919 -657.655661869542 -0.285927560507 -657.704929915740 -0.049268046197 -657.717227240172 -0.012297324432 -657.732253547767 -0.015026307595 -657.734147809691 -0.001894261924 -657.734230343643 -0.000082533951 -657.734256112547 -0.000025768904 -657.734258298603 -0.000002186057 -657.734258612346 -0.000000313742 -657.734258642319 -0.000000029974 -657.734258645072 -0.000000002753 -657.734258645191 -0.000000000119 -657.734258645235 -0.000000000044 -657.734258645244 -0.000000000008 -657.734258645 16 6.470136826225e+02 -3.349373341517e+03 1.134721432869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 536870912 MDV= 442985304 LenX= 442985304 LenY= 442957638 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.03221337e+00 -1.50492194e-01 2.73378848e-01 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.018736211 0.017447887 -0.000214908 0.014893393 -0.056453402 -0.004699225 -0.009736575 0.062799027 0.005597084 0.014650328 0.022075493 -0.015905639 -0.005800339 -0.010158125 -0.000544084 0.004255910 -0.002770920 -0.000434486 0.001782534 0.009160826 0.001122291 0.000824997 -0.038501953 0.003079328 -0.013899864 0.035689246 0.007273746 0.025494895 -0.036208255 -0.008723815 -0.032711913 0.026928106 -0.002603166 -0.000709132 0.011989960 0.000703883 -0.012235752 -0.021715960 -0.000116257 -0.018990938 0.000095368 0.001125239 0.006486867 -0.025393156 0.006782692 0.003339452 0.006099331 0.000153786 0.003949679 0.005907391 -0.000822669 0.006143603 -0.005463406 -0.000601376 -0.007069510 0.002876607 0.000476409 -0.002281129 -0.000283883 0.007199627 0.005332644 0.001784294 -0.000529477 -0.002455360 -0.005904477 0.001681018 0.062799027 0.016712262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -657.763302278981 -657.763318433603 -0.000016154622 -657.763317391137 0.000001042466 -657.763318531783 -0.000001140646 -657.763318516539 0.000000015244 -657.763318567913 -0.000000051373 -657.763318568725 -0.000000000812 -657.763318568762 -0.000000000037 -657.763318568764 -0.000000000002 -657.763318568760 0.000000000004 -657.763318569 10 6.458853090796e+02 -3.315057908285e+03 1.118282652848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 536870912 MDV= 442985304 LenX= 442985304 LenY= 442957638 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795178 -18.764955 -14.070045 -14.024975 -10.034796 -10.008334 -10.006496 -9.977543 -9.964150 -9.963784 -9.962009 -9.955654 -9.953282 -9.939858 -0.992057 -0.958360 -0.904075 -0.891279 -0.800421 -0.776572 -0.734746 -0.719985 -0.671818 -0.647539 -0.603013 -0.600941 -0.549352 -0.532736 -0.505301 -0.472084 -0.454290 -0.443547 -0.436325 -0.421602 -0.415175 -0.406629 -0.406300 -0.385470 -0.379976 -0.374431 -0.368431 -0.364250 -0.346287 -0.326737 -0.285966 -0.277429 -0.274992 -0.267285 -0.248177 -0.225728 -0.219539 -0.214037 -0.159766 -0.098197 -0.072962 -0.063273 -0.024107 0.014940 0.016725 0.041090 0.044156 0.061908 0.089579 0.097617 0.103616 0.106621 0.122359 0.128264 0.134245 0.151819 0.163579 0.165806 0.171143 0.187157 0.200866 0.212551 0.215122 0.236891 0.237629 0.243250 0.256094 0.260816 0.265913 0.278433 0.282917 0.283853 0.301066 0.309701 0.324063 0.330119 0.334828 0.351990 0.358633 0.367045 0.375758 0.387922 0.392646 0.396812 0.397881 0.400217 0.422256 0.438320 0.439663 0.445801 0.456846 0.458675 0.480669 0.488208 0.517503 0.534230 0.547898 0.550538 0.574069 0.574827 0.601490 0.610762 0.623407 0.641393 0.672261 0.706647 0.730879 0.756276 0.785448 0.799342 0.819701 0.830801 0.839648 0.851628 0.870317 0.911411 0.930018 0.948192 0.965610 0.993875 1.022073 1.051080 1.052890 1.060201 1.099251 1.112095 1.116441 1.149069 1.180825 1.249485 1.268448 1.335417 1.452031 1.473137 1.649635 1.733798 8.035098 22.227531 22.455936 22.506529 22.527510 22.561717 22.582092 22.610425 22.668824 22.704921 22.732771 31.479178 31.495716 41.513706 41.557717 29.116589 29.117000 22.046015 22.046425 15.954581 15.954849 15.955120 15.954943 15.955423 15.953865 15.952420 15.951126 15.957987 15.953117 2.576767 2.579013 1.933051 1.833331 1.520611 1.169682 1.553252 1.557430 1.615026 1.761395 1.642754 1.543773 1.601402 1.523633 1.353181 1.563649 1.592589 1.679752 1.094448 1.408908 1.311421 1.173623 1.801708 1.747322 1.482340 1.529911 1.173674 1.598853 1.744366 1.443787 1.205598 1.386427 0.812004 1.311064 2.323223 2.197170 2.156555 1.570502 1.975340 1.666300 1.660710 1.522531 2.007227 1.926690 0.769900 0.394350 0.197376 1.564726 0.943295 1.364251 2.118682 1.172366 1.434768 1.525423 1.640743 1.615770 1.095707 1.584365 1.778752 1.263971 1.700085 1.465576 1.227623 1.286483 1.895418 1.463224 1.484955 2.220877 1.645361 1.319493 1.964446 1.310998 2.129860 1.846603 2.443065 1.386266 2.119246 2.067838 1.508265 1.444275 1.943808 1.855448 1.495877 1.418406 2.153744 2.258991 1.896778 2.271901 2.214588 1.336396 2.122824 1.283607 2.987969 2.714488 2.366608 1.933378 1.693435 2.310942 2.118450 3.096661 3.112720 2.039880 2.047178 2.212112 2.460576 2.279994 2.477477 2.626317 2.390259 2.537553 2.634522 2.542979 2.778158 2.354011 2.429018 2.715437 2.844166 2.703175 2.826020 2.759269 2.724833 2.524680 2.763119 2.969944 2.836777 3.011247 2.817954 2.895673 2.737105 3.111989 3.064687 2.836694 3.890602 3.650778 5.167388 5.243070 3.544032 57.412972 57.404387 57.400665 57.395598 57.413189 57.397293 57.396758 57.396757 57.385225 57.382080 80.069946 80.069125 105.844161 105.840613 6.458853090796D+02 PT1307.100S 2017-04-10T06:26:19.000+02:00 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 N N C C C C C C C C C C H H H H H H H 0.089019 -0.151289 -0.157383 -0.357646 0.027526 0.284589 0.329301 0.582652 -0.079299 0.085088 -0.776595 -0.293749 -0.470588 -0.355949 -0.650665 0.292403 0.301435 0.301607 0.260454 0.232480 0.224850 0.281759 0.00000 -10.00833 -10.00650 -9.97754 -9.96415 -9.96378 -9.96201 -9.95565 -9.95328 -9.93986 -0.99206 -0.95836 -0.90408 -0.89128 -0.80042 -0.77657 -0.73475 -0.71998 -0.67182 -0.64754 -0.60301 -0.60094 -0.54935 -0.53274 -0.50530 -0.47208 -0.45429 -0.44355 -0.43632 -0.42160 -0.41518 -0.40663 -0.40630 -0.38547 -0.37998 -0.37443 -0.36843 -0.36425 -0.34629 -0.32674 -0.28597 -0.27743 -0.27499 -0.26728 -0.24818 -0.22573 -0.21954 -0.21404 -0.15977 -0.09820 -0.07296 -0.06327 -0.02411 0.01494 0.01672 0.04109 0.04416 0.06191 0.08958 0.09762 0.10362 0.10662 0.12236 0.12826 0.13425 0.15182 0.16358 0.16581 0.17114 0.18716 0.20087 0.21255 0.21512 0.23689 0.23763 0.24325 0.25609 0.26082 0.26591 0.27843 0.28292 0.28385 0.30107 0.30970 0.32406 0.33012 0.33483 0.35199 0.35863 0.36705 0.37576 0.38792 0.39265 0.39681 0.39788 0.40022 0.42226 0.43832 0.43966 0.44580 0.45685 0.45867 0.48067 0.48821 0.51750 0.53423 0.54790 0.55054 0.57407 0.57483 0.60149 0.61076 0.62341 0.64139 0.67226 0.70665 0.73088 0.75628 0.78545 0.79934 0.81970 0.83080 0.83965 0.85163 0.87032 0.91141 0.93002 0.94819 0.96561 0.99388 1.02207 1.05108 1.05289 1.06020 1.09925 1.11210 1.11644 1.14907 1.18082 1.24948 1.26845 1.33542 1.45203 1.47314 1.64963 1.73380 8.03510 22.22753 22.45594 22.50653 22.52751 22.56172 22.58209 22.61042 22.66882 22.70492 22.73277 31.47918 31.49572 41.51371 41.55772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79518 -18.76496 -14.07005 -14.02498 -10.03480 -10.00833 -10.00650 -9.97754 -9.96415 -9.96378 -9.96201 -9.95565 -9.95328 -9.93986 -0.99206 -0.95836 -0.90408 -0.89128 -0.80042 -0.77657 -0.73475 -0.71998 -0.67182 -0.64754 -0.60301 -0.60094 -0.54935 -0.53274 -0.50530 -0.47208 -0.45429 -0.44355 -0.43632 -0.42160 -0.41518 -0.40663 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21509 0.78941 1.12692 1.17020 1.35089 0.33158 0.34995 0.54478 0.02079 0.01478 0.02287 1.13255 0.85910 0.97769 0.87859 1.34450 1.06199 0.95168 0.41407 0.21727 0.35038 1.13256 0.85910 0.97853 0.87652 1.33145 1.05434 0.96726 0.42338 0.21889 0.35391 1.15911 0.83118 0.81996 0.74236 0.96643 0.98866 1.15198 0.12843 0.15399 0.44621 1.15983 0.83026 0.89575 0.75692 1.06217 1.03345 0.80707 0.10235 0.06414 0.28080 1.17429 0.81374 0.74946 0.49115 0.90700 0.92508 0.79737 -0.10932 -0.28401 0.23481 1.17440 0.81373 0.76052 0.46588 0.92741 0.91608 0.74721 -0.06093 -0.30493 0.20678 1.17441 0.81390 0.76644 0.31426 0.85236 0.92431 0.78604 -0.08690 -0.33474 0.16812 1.17457 0.81364 0.78877 0.39852 0.93110 0.85556 0.69731 0.19983 0.07392 0.18269 1.17450 0.81378 0.78378 0.30600 0.91327 0.86722 0.73174 0.11926 0.05038 0.17188 1.17443 0.81388 0.72469 0.82509 0.82085 0.83855 0.89141 0.26236 0.07167 0.31845 1.17437 0.81396 0.75580 0.55836 0.91113 0.96942 0.73750 -0.02146 0.18792 0.21317 1.17442 0.81399 0.76666 0.55428 0.87102 0.98200 0.72448 0.17690 0.19779 0.19383 1.17446 0.81412 0.77228 0.51543 0.97455 0.86686 0.72623 0.17471 0.09688 0.21528 1.17426 0.81440 0.73752 0.69360 0.92526 0.78908 0.96984 0.17207 0.08651 0.22806 0.50637 0.20133 0.48557 0.20494 0.51150 0.19006 0.51468 0.23009 0.50768 0.23110 0.51273 0.27314 0.50768 0.23107 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 N N C C C C C C C C C C H H H H H H H 0.062738 -0.187831 -0.195941 -0.388314 0.007257 0.300433 0.353858 0.621795 -0.115928 0.068205 -0.741383 -0.300175 -0.455372 -0.330816 -0.590605 0.292306 0.309490 0.298445 0.255225 0.261224 0.214138 0.261249 0.00000 1.29773562e+00 -7.42077129e-01 1.22397181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2985 -1.8862 0.3111 3.8124 -78.7887 -110.8082 -96.2066 -10.9015 1.8473 1.0876 16.4792 -15.5404 -0.9387 -10.9015 1.8473 1.0876 -11.0699 -103.3235 -15.4635 -16.4148 -3.3739 -4.2318 -27.5458 -27.2317 -3.4690 -1.6729 -2726.1655 -1927.4296 -131.2104 -347.7220 11.7734 -148.2635 91.2050 -23.3975 76.8035 -770.0698 -554.1476 -318.9294 17.1391 -8.1678 -58.6709 0 -657.7633186 3.986E-9 2.373E-5 12.251849,-11.5539238,-0.6979251,-8.1049796,1.3734224,0.8086095 C01 [X(C10H7Br1N2O2)] 1.2977356 -0.7420771 0.1223972 @ -0.000007749 -0.000005396 0.000002367 0.000005791 -0.000026963 0.000006134 0.000000439 0.000003475 -0.000005595 -0.000085911 0.000005340 -0.000014037 0.000026903 -0.000027447 -0.000000313 0.000039835 0.000003736 -0.000003117 -0.000018389 -0.000023695 -0.000012005 0.000093045 0.000001904 0.000011455 -0.000044605 0.000042098 -0.000020439 0.000017523 -0.000023049 0.000010013 -0.000027140 0.000035345 0.000013926 -0.000008558 -0.000002045 0.000006665 -0.000029571 -0.000010343 0.000047819 0.000000968 0.000021621 -0.000034536 0.000029259 0.000037503 0.000001895 -0.000004622 -0.000008682 0.000006165 0.000001825 -0.000001170 -0.000004699 0.000004009 -0.000005803 -0.000013606 -0.000002513 -0.000013651 0.000009707 0.000000596 0.000002548 -0.000007796 -0.000001374 0.000006271 -0.000005603 0.000010239 -0.000011596 0.000005599 260.02319999999986 AuxInfo=1/0/N:15,12,14,13,7,6,11,8,10,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1,15.1/rA:22BrO1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s6;s4;s2s6s8;s3s7;s1s8s10;s7;s5s6;s5s12;s4;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000002596 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.02319999999986 0 1 AuxInfo=1/0/N:15,12,14,13,7,6,11,8,10,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1,15.1/rA:22BrO1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s6;s4;s2s6s8;s3s7;s1s8s10;s7;s5s6;s5s12;s4;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29748.inp" -scrdir="/scratch/" chk=000002596-Freq.chk nprocshared=4 mem=4GB #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 000002596 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000098 0.000032 0.040351 0.009632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.808479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.1266498896 165 383 165 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 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 0 260.02319999999986 AuxInfo=1/0/N:15,12,14,13,7,6,11,8,10,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1,15.1/rA:22BrO1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s6;s4;s2s6s8;s3s7;s1s8s10;s7;s5s6;s5s12;s4;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.338409 0.000000 3.106765 5.522308 0.000000 3.124763 2.842024 4.838115 0.000000 7.081179 4.229694 5.113987 6.241060 0.000000 4.841673 2.407858 3.701442 3.818069 2.450020 0.000000 4.304301 3.687915 2.414653 4.295457 2.853212 1.419083 0.000000 2.914346 2.424616 3.707008 1.370685 5.015974 2.566047 2.924835 0.000000 4.335230 1.268961 4.253369 2.494472 3.789671 1.485332 2.531355 1.516145 0.000000 2.905021 4.247725 1.274921 3.785219 4.361436 2.554948 1.508296 2.539091 2.978850 0.000000 1.959088 3.671794 2.414465 2.423666 5.170492 2.883236 2.509329 1.405715 2.517222 1.455550 0.000000 5.431946 4.839774 2.854821 5.706233 2.455442 2.432310 1.410807 4.335633 3.807404 2.527746 3.808796 0.000000 6.261236 2.866681 4.857196 5.006843 1.363029 1.419972 2.442622 3.874666 2.516562 3.841699 4.303118 2.774980 0.000000 6.702032 5.007768 4.266285 6.498675 1.371016 2.766606 2.429332 5.162955 4.250942 3.816203 4.937789 1.413408 2.331247 0.000000 4.549633 2.746890 6.237714 1.474370 6.795482 4.543004 5.350600 2.574767 3.062174 5.110337 3.837898 6.734090 5.459695 7.309284 0.000000 5.487083 5.807893 2.526741 6.318194 3.443514 3.424198 2.167235 4.965169 4.693621 2.722377 4.158080 1.093235 3.868110 2.197728 7.475682 0.000000 2.514651 3.861660 4.847759 1.026286 7.033240 4.583809 4.810546 2.018417 3.393399 3.991902 2.537159 6.201798 5.864131 7.143401 2.138834 6.671098 0.000000 6.888209 2.557866 5.831125 5.149744 2.099073 2.180735 3.436779 4.229142 2.726651 4.730765 4.945828 3.869341 1.094457 3.314213 5.300510 4.962392 6.100458 0.000000 7.615358 6.068990 4.951823 7.583245 2.091195 3.861325 3.431237 6.239400 5.344950 4.710350 5.930834 2.186540 3.303482 1.095312 8.404227 2.552767 8.204556 4.182278 0.000000 5.152482 2.539923 6.572620 2.143204 6.612961 4.516885 5.457180 2.943602 3.083373 5.401858 4.254306 6.786847 5.272869 7.234465 1.102266 7.593152 2.884306 5.000270 8.315711 0.000000 4.774921 3.845789 6.906280 2.087754 7.881774 5.588666 6.293283 3.407584 4.121259 5.872905 4.496016 7.695377 6.553201 8.348074 1.102720 8.371688 2.263945 6.401511 9.443176 1.798511 0.000000 5.149831 2.549478 6.582927 2.143633 6.636515 4.535623 5.474876 2.951697 3.097506 5.413446 4.260680 6.807351 5.294512 7.257728 1.102366 7.612617 2.879309 5.021308 8.340011 1.775994 1.798600 0.000000 C10H7BrN2O2 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 0 260.02319999999986 AuxInfo=1/0/N:15,12,14,13,7,6,11,8,10,9,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1,15.1/rA:22BrO1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s6;s4;s2s6s8;s3s7;s1s8s10;s7;s5s6;s5s12;s4;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7099369 0.3408061 0.2306022 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= 5356 NPrTT= 27582 LenC2= 5001 LenP2D= 17369. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.57D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -657.534685170328 -657.498462387181 0.036222783147 -657.212830518933 0.285631868248 -657.461872859054 -0.249042340121 -657.718760397453 -0.256887538398 -657.722648217330 -0.003887819877 -657.760259219122 -0.037611001792 -657.762823160887 -0.002563941765 -657.763227591434 -0.000404430547 -657.763291470392 -0.000063878958 -657.763298508695 -0.000007038304 -657.763300215309 -0.000001706613 -657.763301083537 -0.000000868228 -657.763301349301 -0.000000265764 -657.763301352008 -0.000000002707 -657.763301353129 -0.000000001120 -657.763301353195 -0.000000000066 -657.763301353206 -0.000000000011 -657.763301353 18 6.458853605565e+02 -3.315057935451e+03 1.118282623651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172942. IVT= 102517 IEndB= 102517 NGot= 536870912 MDV= 442985036 LenX= 442985036 LenY= 442957370 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= 13695 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= 536870523 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96077252. 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= 13695 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= 8.52D-15 1.45D-09 XBig12= 1.76D+03 3.43D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.52D-15 1.45D-09 XBig12= 8.44D+02 4.96D+00. 66 vectors produced by pass 2 Test12= 8.52D-15 1.45D-09 XBig12= 4.23D+00 2.77D-01. 66 vectors produced by pass 3 Test12= 8.52D-15 1.45D-09 XBig12= 3.36D-03 5.60D-03. 60 vectors produced by pass 4 Test12= 8.52D-15 1.45D-09 XBig12= 5.89D-07 1.49D-04. 17 vectors produced by pass 5 Test12= 8.52D-15 1.45D-09 XBig12= 4.66D-11 9.81D-07. 2 vectors produced by pass 6 Test12= 8.52D-15 1.45D-09 XBig12= 1.29D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.262 -11.949 202.093 0.023 -0.102 57.058 398.428 -18.827 689.093 0.073 -0.568 86.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.400S 2017-04-10T06:30:13.000+02:00 -18.79518 -18.76495 -14.07004 -14.02497 -10.03480 -10.00833 -10.00649 -9.97754 -9.96415 -9.96378 -9.96202 -9.95566 -9.95328 -9.93986 -0.99206 -0.95836 -0.90407 -0.89128 -0.80042 -0.77657 -0.73475 -0.71999 -0.67182 -0.64754 -0.60301 -0.60094 -0.54935 -0.53274 -0.50530 -0.47208 -0.45429 -0.44355 -0.43632 -0.42160 -0.41518 -0.40663 -0.40630 -0.38547 -0.37998 -0.37443 -0.36843 -0.36425 -0.34629 -0.32674 -0.28597 -0.27743 -0.27499 -0.26729 -0.24818 -0.22573 -0.21954 -0.21404 -0.15977 -0.09820 -0.07296 -0.06328 -0.02411 0.01494 0.01671 0.04106 0.04403 0.06191 0.08957 0.09759 0.10361 0.10662 0.12236 0.12827 0.13424 0.15182 0.16356 0.16580 0.17114 0.18715 0.20085 0.21256 0.21512 0.23683 0.23764 0.24325 0.25610 0.26081 0.26591 0.27839 0.28297 0.28384 0.30108 0.30971 0.32406 0.33014 0.33482 0.35199 0.35863 0.36708 0.37576 0.38792 0.39263 0.39681 0.39790 0.40022 0.42228 0.43832 0.43969 0.44582 0.45685 0.45872 0.48068 0.48821 0.51751 0.53422 0.54795 0.55055 0.57408 0.57484 0.60150 0.61080 0.62340 0.64139 0.67231 0.70666 0.73090 0.75626 0.78547 0.79933 0.81970 0.83080 0.83966 0.85165 0.87031 0.91140 0.92999 0.94822 0.96557 0.99384 1.02204 1.05108 1.05289 1.06020 1.09925 1.11207 1.11643 1.14907 1.18081 1.24951 1.26846 1.33539 1.45205 1.47313 1.64963 1.73384 8.03512 22.22753 22.45593 22.50653 22.52751 22.56171 22.58209 22.61042 22.66882 22.70492 22.73277 31.47918 31.49572 41.51371 41.55772 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 N N C C C C C C C C C C H H H H H H H 0.062703 -0.187847 -0.195946 -0.388326 0.007269 0.300527 0.353680 0.621815 -0.115897 0.068132 -0.741201 -0.300167 -0.455396 -0.330800 -0.590628 0.292317 0.309474 0.298447 0.255217 0.261234 0.214143 0.261251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O N N C C C C C C C C C C 0.062703 -0.187847 -0.195946 -0.078852 0.007269 0.300527 0.353680 0.621815 -0.115897 0.068132 -0.741201 -0.007850 -0.156949 -0.075583 0.146000 0.00000 -9.17581292e-01 1.18646610e+00 1.50910085e-02 2.12261504e+02 -1.19486772e+01 2.02093459e+02 2.30013892e-02 -1.01790264e-01 5.70577304e+01 -10.3804 -4.3570 -0.0007 -0.0001 0.0001 6.9462 45.8622 58.9943 120.4463 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 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 45.8619 58.9932 120.4449 124.4251 159.4866 174.5795 186.8182 190.6624 238.3432 273.9945 297.6054 356.0816 370.3051 376.3482 435.6837 436.8547 484.5297 532.2275 537.2749 659.1534 664.4362 700.6276 712.9746 749.4929 770.6311 845.2763 863.5464 876.6422 925.1938 963.3324 995.1767 1019.2915 1068.5721 1105.5876 1107.8642 1149.7633 1182.7578 1223.9936 1272.4922 1299.1184 1314.3790 1381.1692 1401.5061 1433.8365 1455.5990 1458.2259 1464.2647 1477.2992 1520.1237 1541.7495 1562.5205 1580.3507 1597.3696 3002.8006 3094.5213 3109.0947 3146.2964 3156.3692 3178.1546 3463.5023 5.9151 8.6899 4.4724 3.4594 10.4197 4.7721 1.2158 4.0774 10.2098 5.8303 6.8672 8.1248 3.4616 9.4156 5.2877 5.1933 8.1318 3.7753 8.7229 7.6439 1.5548 3.8013 7.2838 5.5864 8.0786 8.2698 3.8347 1.5144 6.3090 1.6770 1.4495 2.4894 2.9654 3.1473 1.2825 2.4709 2.0448 2.5801 2.9360 2.2228 9.0693 4.9415 2.2707 1.5297 2.2518 1.0427 1.2037 1.1067 11.0999 7.9762 6.3522 7.8167 4.7214 1.0331 1.1012 1.1030 1.0897 1.0928 1.0962 1.0758 0.0073 0.0178 0.0382 0.0316 0.1562 0.0857 0.0250 0.0873 0.3417 0.2579 0.3584 0.6070 0.2797 0.7857 0.5914 0.5839 1.1248 0.6301 1.4836 1.9568 0.4044 1.0994 2.1815 1.8489 2.8267 3.4813 1.6848 0.6857 3.1818 0.9169 0.8458 1.5239 1.9950 2.2666 0.9274 1.9245 1.6853 2.2774 2.8010 2.2102 9.2313 5.5540 2.6278 1.8529 2.8110 1.3063 1.5205 1.4230 15.1122 11.1706 9.1375 11.5022 7.0979 5.4882 6.2128 6.2822 6.3555 6.4143 6.5238 7.6033 7.0242 0.2039 1.2792 0.1677 0.2518 3.5920 0.1577 2.9021 0.9151 2.5464 1.3003 3.0709 0.1172 14.0903 4.2983 0.3119 3.5245 10.2900 16.3518 21.9829 84.7832 39.1558 1.5314 0.5191 52.2206 3.0516 5.1027 25.7589 41.2749 3.0313 1.5239 1.4803 12.9458 39.7822 0.8751 11.7653 25.9638 85.4231 127.3782 18.6907 11.0398 142.2623 37.5425 27.5415 1.0412 14.7504 12.2811 5.1239 129.7142 341.0798 221.4205 43.5585 145.6577 34.1617 16.8080 29.9361 16.6071 0.0674 5.5249 55.6322 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.39 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 -0.27 -0.21 0.10 -0.20 -0.01 0.00 -0.57 0.21 -0.10 -0.21 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 -0.41 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.27 0.00 0.00 -0.25 0.00 0.00 -0.11 0.00 0.00 0.34 0.00 0.00 0.08 -0.07 0.09 -0.26 0.00 0.00 -0.39 0.07 -0.09 -0.27 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.23 0.00 0.00 -0.19 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 -0.15 0.00 0.00 0.13 0.00 0.00 -0.36 0.00 0.00 -0.30 0.00 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