Gaussian 09 GINC-KIMIK2021 CBGUSER 000070622 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 167.97089999999997 0 1 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16739.inp" -scrdir="/scratch/" chk=000070622.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 000070622 1 2 3 4 5 6 7 8 9 10 11 12 13 79 14 14 12 12 12 12 12 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 3 4 5 5 6 6 7 8 7 4 8 4 12 13 5 6 9 7 10 8 11 1.8832 1.3519 1.3518 1.417 1.0125 1.0126 1.3856 1.3905 1.0851 1.3904 1.0867 1.3856 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 12 2 2 3 4 4 6 5 5 7 1 1 6 2 2 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 12 13 13 3 5 5 6 9 9 7 10 10 6 8 8 7 11 11 116.3661 116.9689 118.416 118.2576 118.7584 124.0383 117.2033 117.9074 121.9451 120.1474 119.7385 119.2658 120.9957 121.0251 121.0761 117.8988 124.0508 114.3956 121.5536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 12 12 13 13 2 2 3 3 4 4 9 9 5 5 10 10 1 1 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 5 7 11 2 5 2 5 6 9 6 9 7 10 7 10 1 8 1 8 2 11 2 11 -179.9864 0.005 -0.0147 179.9837 -0.4017 179.6064 -151.9578 28.0502 -0.0005 -179.9491 179.991 0.0424 0.005 -179.9878 179.9546 -0.0382 -179.9702 -0.0137 0.0225 179.9789 179.9757 -0.0225 0.0193 -179.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 1653 NPrTT= 8296 LenC2= 1636 LenP2D= 6303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 1.52D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.01433 0.02210 0.02217 0.02241 0.02249 0.02256 0.02284 0.02317 0.03267 0.15347 0.15992 0.16003 0.16029 0.16101 0.18762 0.22276 0.22944 0.24655 0.25003 0.25072 0.35222 0.35355 0.35471 0.41231 0.43938 0.45361 0.45628 0.45875 0.47611 0.50292 0.53344 0.55646 RFO step: Lambda=-2.22134492D-06. 1 2 3 0.00151870 0.00000339 0.00000000 0.00025146 0.00025144 0.00025144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.71076 2.59590 2.57108 2.61349 1.92271 1.91812 2.70222 2.65659 2.06937 2.67181 2.06725 2.66387 2.06906 2.07126 2.05770 2.13000 2.09548 2.01991 2.13002 2.13326 2.07175 2.10896 2.10248 2.07259 2.10258 2.10802 2.10176 2.09494 2.08649 2.13426 2.03273 2.11619 3.13921 0.00105 0.00051 3.14010 0.00027 3.13843 3.13834 -0.00670 -0.00193 3.13997 -3.13986 0.00204 0.00123 -3.14065 -3.14067 0.00063 3.14142 0.00023 0.00012 -3.14107 3.14084 0.00134 -0.00115 -3.14065 -0.00027 -0.00041 0.00024 0.00054 0.00005 0.00004 -0.00014 0.00012 -0.00006 0.00015 0.00002 0.00008 0.00003 -0.00004 0.00016 -0.00019 0.00004 0.00013 0.00009 -0.00022 0.00001 0.00009 -0.00009 0.00009 -0.00010 0.00000 0.00018 0.00013 -0.00031 0.00016 -0.00010 -0.00005 0.00007 -0.00003 -0.00002 0.00005 -0.00002 0.00008 -0.00003 0.00007 0.00006 0.00004 -0.00005 -0.00007 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00004 -0.00003 -0.00185 -0.00058 0.00036 0.00181 -0.00002 0.00020 -0.00076 0.00022 -0.00021 0.00038 0.00015 0.00029 0.00022 -0.00051 -0.00037 -0.00215 -0.00073 0.00092 0.00057 -0.00156 -0.00021 0.00064 -0.00044 0.00045 -0.00082 0.00035 0.00057 0.00044 -0.00101 0.00067 -0.00074 0.00006 0.00264 -0.00041 -0.00106 0.00055 0.00239 0.00542 0.00383 0.00686 0.00191 0.00134 -0.00131 -0.00188 -0.00191 -0.00019 -0.00134 0.00039 0.00137 0.00055 -0.00037 -0.00119 0.00018 -0.00150 0.00099 -0.00069 -0.00039 -0.00056 0.00022 -0.00002 0.00021 0.00004 0.00021 0.00006 -0.00002 0.00010 -0.00004 -0.00003 -0.00011 0.00006 0.00053 -0.00046 -0.00008 -0.00009 -0.00015 0.00024 0.00007 0.00023 -0.00030 0.00016 0.00003 -0.00019 0.00031 0.00013 -0.00044 0.00030 0.00001 -0.00031 -0.00049 -0.00076 0.00050 0.00118 -0.00142 -0.00115 -0.00109 -0.00081 0.00001 0.00015 -0.00028 -0.00014 0.00099 -0.00080 0.00085 -0.00094 -0.00142 -0.00125 0.00038 0.00055 0.00068 -0.00004 0.00051 -0.00021 -0.00224 -0.00114 0.00058 0.00179 0.00019 0.00024 -0.00056 0.00027 -0.00023 0.00049 0.00011 0.00026 0.00011 -0.00045 0.00125 -0.00152 0.00028 0.00086 0.00044 -0.00129 -0.00014 0.00087 -0.00074 0.00062 -0.00078 0.00017 0.00088 0.00057 -0.00145 0.00098 -0.00072 -0.00025 0.00213 -0.00116 -0.00057 0.00173 0.00097 0.00428 0.00274 0.00604 0.00192 0.00148 -0.00160 -0.00203 -0.00093 -0.00098 -0.00049 -0.00055 -0.00005 -0.00070 0.00001 -0.00064 0.00086 -0.00155 0.00151 -0.00090 3.70852 2.59476 2.57166 2.61527 1.92291 1.91836 2.70167 2.65686 2.06914 2.67229 2.06736 2.66413 2.06917 2.07081 2.05894 2.12848 2.09576 2.02076 2.13045 2.13197 2.07161 2.10984 2.10174 2.07321 2.10179 2.10819 2.10263 2.09551 2.08504 2.13524 2.03201 2.11593 3.14134 -0.00012 -0.00006 -3.14135 0.00125 -3.14048 3.14108 -0.00065 -0.00001 3.14146 -3.14146 0.00001 0.00031 3.14155 -3.14116 0.00008 3.14137 -0.00047 0.00013 3.14147 -3.14149 -0.00020 0.00036 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000539 0.000138 0.005258 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.750063e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 3 4 5 5 6 6 7 8 7 4 8 4 12 13 5 6 9 7 10 8 11 1.9636 1.3737 1.3606 1.383 1.0175 1.015 1.43 1.4058 1.0951 1.4139 1.0939 1.4097 1.0949 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 4 4 12 2 2 3 4 4 6 5 5 7 1 1 6 2 2 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 12 13 13 3 5 5 6 9 9 7 10 10 6 8 8 7 11 11 118.6744 117.8972 122.0402 120.0622 115.732 122.041 122.2267 118.7023 120.8347 120.4631 118.7508 120.4687 120.7805 120.4217 120.0311 119.5471 122.2844 116.467 121.2485 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 4 4 12 12 13 13 2 2 3 3 4 4 9 9 5 5 10 10 1 1 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 5 7 11 2 5 2 5 6 9 6 9 7 10 7 10 1 8 1 8 2 11 2 179.8633 0.06 0.0292 -180.0856 0.0157 -180.1814 179.8135 -0.3837 -0.1104 179.9073 -179.9009 0.1168 0.0706 180.0539 -179.9471 0.0363 179.9902 0.013 0.0069 180.0297 -180.0433 0.0768 -0.0661 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.97089999999997 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 4.143573 0.000000 6.028427 2.383036 0.000000 4.611455 1.351912 1.416997 0.000000 4.155224 2.417526 2.392224 1.385561 0.000000 2.859825 2.795213 3.660613 2.378395 1.390500 0.000000 1.883151 2.417600 4.145601 2.728764 2.405166 1.390417 0.000000 2.856536 1.351810 3.599606 2.297452 2.728550 2.378238 1.385588 0.000000 5.010740 3.397757 2.629476 2.165218 1.085088 2.150916 3.390449 3.813567 0.000000 2.999262 3.881823 4.532256 3.365353 2.142849 1.086699 2.161109 3.376416 2.466725 0.000000 3.005556 2.054039 4.435091 3.256414 3.813134 3.379833 2.161857 1.085868 4.897847 4.302240 0.000000 6.554378 2.542373 1.012465 2.081880 3.294642 4.454177 4.702045 3.883827 3.635413 5.401902 4.527368 0.000000 6.567220 3.249565 1.012572 2.097320 2.605174 3.972092 4.703906 4.364759 2.445063 4.681806 5.268746 1.738135 0.000000 5.7736545 0.6466100 0.5817141 -9.93025 -9.91806 -0.90009 -0.82581 -0.78659 -0.73587 -0.67817 -0.59686 -0.57001 -0.49467 -0.48867 -0.44316 -0.42453 -0.40651 -0.38482 -0.36625 -0.34800 -0.31595 -0.26803 -0.26162 -0.25290 -0.21997 -0.19240 -0.06465 -0.03758 -0.02969 0.04296 0.04914 0.06075 0.06258 0.09336 0.10758 0.12545 0.14963 0.15896 0.17642 0.19607 0.22164 0.24393 0.27303 0.28094 0.28862 0.31796 0.32506 0.34354 0.35131 0.37892 0.37975 0.39336 0.40001 0.41867 0.42340 0.43158 0.45778 0.46083 0.46791 0.49113 0.52263 0.58645 0.61730 0.62466 0.64453 0.65619 0.67147 0.72246 0.75019 0.85134 0.89858 0.93135 0.93673 0.95590 0.97526 1.04073 1.15148 1.20923 1.32883 1.38033 1.48640 7.76575 22.28394 22.47028 22.56227 22.63249 22.73960 31.45931 31.54329 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 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 -14.01134 -14.00323 -9.98245 -9.95352 -9.94336 -9.93025 -9.91806 -0.90009 -0.82581 -0.78659 -0.73587 -0.67817 -0.59686 -0.57001 -0.49467 -0.48867 -0.44316 -0.42453 -0.40651 -0.38482 -0.36625 -0.34800 -0.31595 -0.26803 -0.26162 -0.25290 -0.21997 -0.19240 -0.06465 -0.03758 -0.02969 0.04296 0.04914 0.06075 0.06258 0.09336 0.10758 0.12545 0.14963 0.15896 0.17642 0.19607 0.22164 0.24393 0.27303 0.28094 0.28862 0.31796 0.32506 0.34354 0.35131 0.37892 0.37975 0.39336 0.40001 0.41867 0.42340 0.43158 0.45778 0.46083 0.46791 0.49113 0.52263 0.58645 0.61730 0.62466 0.64453 0.65619 0.67147 0.72246 0.75019 0.85134 0.89858 0.93135 0.93673 0.95590 0.97526 1.04073 1.15148 1.20923 1.32883 1.38033 1.48640 7.76575 22.28394 22.47028 22.56227 22.63249 22.73960 31.45931 31.54329 -0.00009 -0.00003 -0.00025 0.00012 -0.00020 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-0.53308 0.13946 0.28414 1.36710 0.52237 1.00316 0.09991 -0.19474 0.39552 0.99376 -0.03719 0.12626 0.03572 1.12144 0.90746 -0.04071 0.24691 -1.61466 -1.39041 1.71989 0.34621 1.86371 -2.47276 -0.28779 -0.68125 -0.66302 -0.24741 -0.25848 0.84092 1.69274 -1.02137 0.85120 0.53812 3.49426 -1.35677 -2.56157 -0.93202 -0.95715 -0.13948 0.05406 0.14323 0.02356 0.03994 -0.09308 -0.05824 0.00023 0.00001 0.00003 0.00001 -0.00009 -0.00002 -0.00011 0.03931 0.10133 0.03016 -0.03366 -0.06763 -0.05778 -0.06071 0.02491 -0.19006 -0.09106 -0.13781 -0.05665 -0.02062 0.06888 0.02138 0.01886 0.00931 -0.01056 -0.01373 -0.01893 -0.01241 0.00128 0.00515 -0.00558 -0.00837 0.01575 -0.06606 0.06072 0.05422 0.05726 0.09874 0.06437 -0.03027 0.00285 0.03777 -0.04133 0.03833 -0.02554 -0.06668 0.08689 0.00022 0.03203 0.02064 0.00302 -0.10400 0.02981 0.01598 0.01156 0.13631 -0.03594 0.10178 0.00075 -0.03280 -0.05741 -0.11311 -0.07151 -0.14892 0.07560 0.02230 -0.00512 0.04317 -0.09103 0.11965 -0.00094 -0.16389 -0.11850 0.07891 0.81641 -0.31107 0.02167 -0.92288 0.00851 -0.27390 -0.29563 -0.46429 0.41000 0.03268 0.00423 -0.00021 -0.00084 0.00559 -0.00176 -0.01198 0.00843 0.00058 -0.00020 -0.00063 0.00060 0.00085 0.00073 0.00088 0.00825 0.01027 -0.00534 -0.01493 -0.01483 -0.02406 -0.02370 0.02044 -0.09293 -0.04622 -0.09791 -0.02578 -0.00968 0.06531 0.03315 0.00795 0.00146 -0.01690 -0.00459 -0.05503 0.00591 -0.00092 -0.00741 -0.04509 -0.06252 0.08808 -0.43821 0.49082 0.61310 0.64604 1.67650 0.57129 -0.12455 0.46525 -0.16963 0.13503 0.61624 -0.21806 -0.54180 0.21422 0.01138 0.30747 0.02297 0.03546 -0.54848 -0.02026 0.04216 -0.21593 0.10998 -0.12005 0.35513 0.03636 -0.10017 0.05608 -0.25254 -0.40690 0.19120 -0.06382 0.25077 -0.05107 0.03914 -0.06592 -0.36368 2.04466 0.07236 -0.04069 -0.34333 -1.86549 0.33880 -0.42811 0.35158 0.31906 -0.00089 0.44148 0.32183 -0.34067 -0.25276 -0.04049 0.03939 -0.02467 -0.03539 0.01930 -0.02649 0.01148 0.00016 -0.00008 -0.00006 -0.00004 -0.00016 -0.00020 -0.00002 0.03763 0.10843 0.03892 -0.01849 -0.07042 0.02449 -0.08511 -0.17004 0.08030 0.16211 0.07492 -0.03305 0.03127 -0.03680 0.03420 -0.01784 -0.00106 0.00204 -0.00216 -0.01549 -0.02583 -0.00283 0.04574 -0.00674 0.00935 0.03693 -0.08790 0.06752 -0.02050 -0.01460 -0.04487 -0.07448 -0.01986 0.03803 -0.01837 0.01300 0.08904 -0.00625 -0.07732 -0.06794 -0.00649 0.03883 -0.04385 0.03259 -0.03808 0.01065 -0.05078 -0.06282 -0.07230 -0.08530 0.13491 0.01555 0.03857 0.05569 -0.16446 -0.15465 -0.06300 0.02732 -0.13256 -0.04978 0.02111 -0.15141 0.08398 0.17339 0.20513 -0.52021 0.06230 0.48355 -0.33044 0.23340 1.02139 -0.01390 -0.08145 -0.10173 -0.39524 0.40142 0.05176 0.00982 -0.00338 0.00169 0.00199 0.00624 -0.00622 0.01168 0.00050 0.00031 -0.00022 0.00028 0.00059 0.00088 -0.00013 -0.00505 0.01557 0.00866 0.00401 -0.01767 0.01784 -0.03444 -0.09668 0.04715 0.11767 0.05174 -0.01936 0.01961 -0.03324 0.05058 -0.02499 0.00270 0.00025 0.01479 -0.00661 -0.01857 0.04948 0.16018 -0.07058 0.15175 0.31106 -0.98068 0.79667 -0.16560 -0.84979 -0.91285 -0.48439 -0.76901 0.27697 0.28993 0.06779 0.89642 -0.07423 -0.69807 -0.07272 -0.06753 0.21102 0.08376 0.21510 -0.15479 0.26257 -0.02322 -0.25042 0.14323 -0.11918 0.38659 0.05617 0.07527 -0.01319 -0.39024 -0.48766 -0.49455 0.21299 -0.40904 0.19423 0.25797 -0.01167 0.64326 -1.98798 -0.81886 0.61444 -0.35107 -1.06496 0.82980 -0.18767 -0.63554 0.22223 0.00285 0.08733 0.62911 -0.43648 -0.19726 -0.02441 0.03176 -0.00944 -0.00709 -0.02297 -0.02384 -0.00255 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21212 0.79771 0.93725 1.37810 1.36286 0.15995 0.53055 0.54703 0.00701 0.02758 0.02003 1.15970 0.83038 0.88762 0.72387 0.98075 1.09089 0.87598 -0.01986 0.19731 0.29450 1.15912 0.83130 0.82081 0.75901 0.94200 1.00255 1.19068 0.19492 0.19712 0.53497 1.17440 0.81421 0.77875 0.24707 0.84796 0.92372 0.78936 -0.05642 0.12960 0.19189 1.17427 0.81418 0.75242 0.47408 0.92605 0.93066 0.80913 0.07154 0.11962 0.24761 1.17439 0.81408 0.76167 0.47194 0.93343 0.94373 0.74687 -0.04434 0.08249 0.20811 1.17434 0.81407 0.74167 0.63324 0.79390 0.95415 0.86190 -0.10085 -0.00768 0.28922 1.17438 0.81411 0.76779 0.47567 0.87502 0.96920 0.76280 0.13303 0.16155 0.19651 0.51693 0.24230 0.51625 0.22903 0.51865 0.22500 0.49404 0.18912 0.49867 0.19973 -2.4492 2.0758 -0.7989 3.3084 -49.2505 -52.5201 -59.0747 -2.7454 2.9063 -0.7544 4.3646 1.0950 -5.4596 -2.7454 2.9063 -0.7544 -123.6377 9.4681 0.4200 -27.6399 1.4137 -9.6976 -27.4279 -1.3198 -0.1594 2.4757 -1335.3782 -284.0830 -70.1463 11.1188 31.7932 -7.6081 0.0146 -1.0637 0.1967 -282.6443 -280.2572 -67.2683 -7.7930 0.8781 1.9788 0 0 0 0 0 0 0 0 0 0 0 0 0 167.97089999999997 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 4.225262 0.000000 6.115964 2.334389 0.000000 4.735627 1.373692 1.382999 0.000000 4.251307 2.452762 2.463062 1.429955 0.000000 2.943903 2.834715 3.722221 2.439657 1.405806 0.000000 1.963649 2.426327 4.154200 2.772661 2.426392 1.413860 0.000000 2.934916 1.360558 3.585027 2.351967 2.785219 2.439641 1.409658 0.000000 5.120194 3.439234 2.738404 2.202083 1.095064 2.176328 3.426754 3.879982 0.000000 3.062144 3.928641 4.629263 3.440253 2.175457 1.093944 2.186034 3.437303 2.515688 0.000000 3.057378 2.092312 4.426484 3.326301 3.879720 3.441901 2.187982 1.094901 4.974209 4.358482 0.000000 6.607166 2.478648 1.017457 2.065108 3.364547 4.504326 4.686670 3.835992 3.746428 5.484303 4.479601 0.000000 6.751766 3.277328 1.015027 2.105330 2.706673 4.095634 4.798603 4.441562 2.558134 4.842242 5.354157 1.760734 0.000000 5.5593966 0.6220704 0.5594686 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= 91 91 91 91 91 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1653 NPrTT= 8296 LenC2= 1636 LenP2D= 6272. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 1.61D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 91 91 91 91 91 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -315.887375117791 -315.921144130301 -0.033769012510 -316.000935196649 -0.079791066347 -316.001034023122 -0.000098826474 -316.002950653424 -0.001916630301 -316.002989487549 -0.000038834125 -316.003007447602 -0.000017960053 -316.003007986890 -0.000000539288 -316.003008056358 -0.000000069468 -316.003008059427 -0.000000003069 -316.003008060758 -0.000000001330 -316.003008060833 -0.000000000075 -316.003008060863 -0.000000000030 -316.003008061 13 3.060575082721e+02 -1.363917161507e+03 4.251345165910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9719182. IVT= 44511 IEndB= 44511 NGot= 939524096 MDV= 930716195 LenX= 930716195 LenY= 930707473 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.63570873e-01 8.16693006e-01 -3.14295559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 35 7 7 6 6 6 6 6 1 1 1 1 1 0.028003899 -0.001301748 -0.000115611 -0.004564078 -0.005057113 0.001182931 0.019163995 -0.008656094 -0.000568340 -0.051816579 -0.006357649 -0.002339485 0.015863094 0.021474082 -0.000919051 0.002074515 0.022122908 -0.000811497 -0.006971620 0.000694189 -0.000060229 -0.001072549 -0.024709882 0.001809119 -0.003735922 0.004324210 0.000994144 0.003911206 0.004266428 0.000122301 0.005639245 -0.005211324 0.000039149 -0.003087137 -0.005409843 -0.000709083 -0.003408069 0.003821836 0.001375652 0.051816579 0.012478411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -316.012040634452 -316.012115709791 -0.000075075338 -316.012115479630 0.000000230161 -316.012116802179 -0.000001322549 -316.012117077228 -0.000000275049 -316.012117095708 -0.000000018480 -316.012117096108 -0.000000000400 -316.012117096212 -0.000000000104 -316.012117096211 0.000000000000 -316.012117096213 -0.000000000002 -316.012117096 10 3.056465219596e+02 -1.355045274580e+03 4.209732633438e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9719182. IVT= 44511 IEndB= 44511 NGot= 939524096 MDV= 930716195 LenX= 930716195 LenY= 930707473 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21397 0.78686 0.92855 1.37109 1.36042 0.18137 0.54444 0.56026 0.00683 0.02878 0.02218 1.15972 0.83040 0.88556 0.73189 0.97854 1.07740 0.88014 0.00838 0.20633 0.30527 1.15904 0.83137 0.81672 0.74210 0.95049 0.99353 1.21260 0.17986 0.19942 0.54936 1.17444 0.81425 0.77867 0.25396 0.84826 0.90981 0.78262 -0.05144 0.11794 0.18736 1.17432 0.81425 0.74984 0.49373 0.91049 0.91176 0.81277 0.06573 0.11887 0.26342 1.17443 0.81413 0.76224 0.48961 0.92265 0.93486 0.74449 -0.04390 0.07734 0.21474 1.17447 0.81408 0.74364 0.64517 0.75233 0.93754 0.85561 -0.03480 -0.02809 0.28642 1.17443 0.81415 0.76833 0.49373 0.86599 0.95965 0.75782 0.11233 0.15679 0.20257 0.51298 0.25977 0.51174 0.23504 0.51360 0.23425 0.48724 0.18212 0.49407 0.19249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N C C C C C H H H H H -0.004767 -0.063616 -0.634502 0.184135 -0.315174 -0.090610 -0.146371 -0.305795 0.227248 0.253226 0.252155 0.330632 0.313439 0.00000 -1.32068256e+00 8.33181018e-01 -4.19505481e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3568 2.1177 -0.1066 3.9705 -47.9536 -52.1335 -59.9368 -3.0584 0.4029 -0.1921 5.3877 1.2078 -6.5955 -3.0584 0.4029 -0.1921 -141.0286 9.6626 1.3160 -29.5527 3.7573 -1.3092 -28.1555 -1.3299 0.1047 0.1759 -1362.3614 -291.8468 -72.2992 5.6177 -10.0047 -2.6197 0.5443 -19.8890 1.7565 -289.9401 -294.5941 -70.1158 -0.0712 -5.0975 3.7896 0 -316.0121171 6.018E-9 2.629E-4 4.0056403,0.8979883,-4.9036286,-2.2738458,0.2995639,-0.1427941 C01 [X(C5H5Br1N2)] -1.3206826 0.833181 -0.0419505 @ -0.000274511 -0.000020428 -0.000003197 -0.000435547 0.000242890 0.000025214 -0.000537694 -0.000101609 0.000101616 0.000936754 -0.000279340 -0.000360457 -0.000424544 -0.000005269 0.000138402 -0.000106600 -0.000052963 0.000000859 0.000788184 -0.000094462 -0.000026902 -0.000016337 0.000207146 0.000192194 0.000114895 -0.000005945 0.000010469 -0.000020374 0.000037594 -0.000011645 -0.000017679 -0.000041728 -0.000070539 -0.000081366 -0.000002599 0.000028555 0.000074817 0.000116714 -0.000024569 167.97089999999997 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000070622 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.97089999999997 0 1 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10162.inp" -scrdir="/scratch/" chk=000070622-Freq.chk nprocshared=8 mem=31GB #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 000070622 1 2 3 4 5 6 7 8 9 10 11 12 13 79 14 14 12 12 12 12 12 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 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 (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| 0.000934 0.000264 0.005336 0.001976 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.276743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 312.4134013214 91 207 91 28 28 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 167.97089999999997 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; 0.000000 4.225262 0.000000 6.115963 2.334389 0.000000 4.735626 1.373692 1.382999 0.000000 4.251307 2.452761 2.463062 1.429955 0.000000 2.943902 2.834715 3.722221 2.439657 1.405806 0.000000 1.963649 2.426327 4.154199 2.772661 2.426392 1.413860 0.000000 2.934915 1.360558 3.585027 2.351966 2.785219 2.439641 1.409658 0.000000 5.120194 3.439234 2.738404 2.202083 1.095064 2.176328 3.426753 3.879981 0.000000 3.062144 3.928641 4.629263 3.440253 2.175457 1.093944 2.186034 3.437303 2.515689 0.000000 3.057378 2.092312 4.426484 3.326300 3.879719 3.441901 2.187982 1.094901 4.974208 4.358481 0.000000 6.607166 2.478648 1.017456 2.065108 3.364547 4.504326 4.686670 3.835992 3.746427 5.484304 4.479601 0.000000 6.751765 3.277327 1.015027 2.105330 2.706673 4.095634 4.798602 4.441561 2.558134 4.842242 5.354156 1.760734 0.000000 C5H5BrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 167.97089999999997 AuxInfo=1/0/N:6,5,8,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrN2NC3C3C3C3C3HHHHH/rB:;;s2s3;s4;s5;s1s6;s2s7;s5;s6;s8;s3;s3;/rC:;;;;;;;;;;;;; 5.5593980 0.6220705 0.5594687 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= 1653 NPrTT= 8296 LenC2= 1636 LenP2D= 6272. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 1.61D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 91 91 91 91 91 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -315.905521367807 -315.933213749994 -0.027692382187 -316.008546385546 -0.075332635552 -316.007518147604 0.001028237942 -316.011273862563 -0.003755714958 -316.012085627376 -0.000811764814 -316.012105546629 -0.000019919252 -316.012108384535 -0.000002837907 -316.012108603987 -0.000000219452 -316.012108640852 -0.000000036865 -316.012108646247 -0.000000005394 -316.012108646622 -0.000000000375 -316.012108646641 -0.000000000019 -316.012108647 13 3.056465306327e+02 -1.355045330955e+03 4.209732903543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9719512. IVT= 44841 IEndB= 44841 NGot= 4160749568 MDV= 4151941337 LenX= 4151941337 LenY= 4151932615 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749343 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9703297. 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.20D-15 2.38D-09 XBig12= 3.23D+02 1.29D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.20D-15 2.38D-09 XBig12= 6.39D+01 2.02D+00. 39 vectors produced by pass 2 Test12= 4.20D-15 2.38D-09 XBig12= 1.06D+00 2.93D-01. 39 vectors produced by pass 3 Test12= 4.20D-15 2.38D-09 XBig12= 1.56D-03 7.52D-03. 32 vectors produced by pass 4 Test12= 4.20D-15 2.38D-09 XBig12= 1.51D-07 6.94D-05. 7 vectors produced by pass 5 Test12= 4.20D-15 2.38D-09 XBig12= 1.26D-11 5.46D-07. 1 vectors produced by pass 6 Test12= 4.20D-15 2.38D-09 XBig12= 1.58D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.90D-15 Solved reduced A of dimension 196 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.126 1.460 73.348 0.004 -0.007 31.161 271.671 0.930 153.254 0.002 -0.015 43.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT178.400S Fri Jun 9 03:03:10 2017 -14.02092 -14.00282 -9.99054 -9.95756 -9.94735 -9.93509 -9.92442 -0.89435 -0.82755 -0.76800 -0.72685 -0.67335 -0.59129 -0.56949 -0.49931 -0.49181 -0.43603 -0.42312 -0.40591 -0.37967 -0.36662 -0.34293 -0.31186 -0.26520 -0.25646 -0.25220 -0.21717 -0.19088 -0.06561 -0.04662 -0.03852 0.04494 0.05200 0.05581 0.06022 0.08633 0.10190 0.11610 0.14254 0.15305 0.17131 0.19276 0.21646 0.23908 0.27368 0.27526 0.28609 0.32060 0.32535 0.34791 0.34961 0.37080 0.37671 0.38804 0.39369 0.40437 0.41306 0.42370 0.46217 0.46333 0.46695 0.49265 0.50743 0.55111 0.59100 0.62540 0.63986 0.65429 0.67047 0.72396 0.78177 0.84971 0.89032 0.92797 0.92887 0.94806 0.97178 1.08988 1.14738 1.19817 1.32150 1.37399 1.48242 7.37042 22.28140 22.46584 22.54827 22.61444 22.71205 31.45339 31.54038 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N C C C C C H H H H H -0.004759 -0.063600 -0.634499 0.184120 -0.315196 -0.090586 -0.146374 -0.305812 0.227261 0.253219 0.252161 0.330628 0.313437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br N N C C C C C -0.004759 -0.063600 0.009566 0.184120 -0.087935 0.162633 -0.146374 -0.053652 0.00000 1.33753435e+00 8.06884514e-01 -1.10038054e-03 1.42125749e+02 1.46000227e+00 7.33476272e+01 3.82012415e-03 -6.68772188e-03 3.11605047e+01 -14.0642 -6.0529 -0.0002 -0.0001 0.0005 14.6137 97.4150 200.1212 276.7073 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 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 97.4114 200.1192 276.7073 282.0488 366.7558 385.9759 414.4656 470.6186 532.0514 604.0491 622.5527 739.5286 814.8066 831.1859 912.1127 952.2383 953.4948 1008.0555 1075.2269 1142.9513 1304.7116 1323.4756 1333.1674 1379.2638 1464.1124 1546.1568 1585.0107 1621.9484 3140.3564 3148.3239 3171.2537 3557.7699 3712.2869 5.3473 5.7442 12.6648 5.4000 1.2366 2.7990 3.2791 1.3699 1.7492 7.6333 7.5127 3.9499 1.6540 5.1542 1.3859 1.3398 5.3742 1.6128 2.6278 1.1883 1.2703 3.1575 5.2601 3.0180 2.9349 6.2426 2.7179 1.6625 1.0899 1.0929 1.0971 1.0450 1.1046 0.0299 0.1355 0.5713 0.2531 0.0980 0.2457 0.3319 0.1788 0.2917 1.6410 1.7155 1.2728 0.6470 2.0980 0.6793 0.7158 2.8788 0.9656 1.7900 0.9146 1.2741 3.2585 5.5083 3.3827 3.7067 8.7926 4.0230 2.5769 6.3329 6.3826 6.5005 7.7935 8.9685 2.5434 0.7021 3.9511 1.1824 177.7607 8.8030 14.9495 143.2423 15.9694 19.1405 5.1000 1.0890 57.7401 3.5205 5.6703 0.0033 22.7179 0.7263 31.8005 14.6844 11.5249 2.7285 8.0442 39.7073 203.1565 20.7034 20.1445 399.7425 15.2131 7.8971 5.7813 99.3062 37.0107 35 7 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.35 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.22 0.00 0.00 -0.20 0.00 0.00 -0.26 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 -0.35 0.00 0.00 0.43 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0.00 0.22 -0.29 0.00 -0.08 -0.29 0.00 0.04 0.14 0.00 -0.20 0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.32 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 -0.81 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 -0.61 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.09 -0.16 0.00 0.27 -0.02 0.00 0.05 -0.01 0.00 -0.04 0.26 0.00 -0.13 0.22 0.00 0.13 -0.02 0.00 -0.19 -0.25 0.00 -0.04 0.28 0.00 -0.46 0.04 0.00 -0.35 -0.17 0.00 0.38 0.02 0.00 0.24 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 -0.97 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 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