Gaussian 09 GINC-KIMIK2077 CBGUSER 000270688 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 203.9717063999999 0 1 AuxInfo=1/0/N:10,7,9,8,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrFFNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s3s7;s8s9;s7;s10;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25250.inp" -scrdir="/scratch/" chk=000270688.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000270688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 19 19 14 12 12 12 12 12 12 1 1 1 1 78.9183361 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 7 8 9 10 6 8 9 5 13 14 6 7 8 9 11 10 10 12 1.8803 1.3271 1.3304 1.3764 1.0079 1.0051 1.4224 1.4188 1.3948 1.3897 1.0863 1.3962 1.4005 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 4 4 6 1 1 5 5 5 9 2 2 6 3 3 7 8 8 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 6 7 7 5 8 8 9 11 11 6 10 10 7 10 10 9 12 12 122.9556 120.5199 116.5185 119.3624 121.1275 119.51 117.2973 123.486 119.2166 117.9806 120.7654 121.254 118.9549 118.255 122.7901 117.9657 117.7466 124.2877 116.2149 121.8726 121.9125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 4 4 7 7 4 4 6 6 1 1 5 5 5 5 11 11 2 2 6 6 3 3 7 7 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 6 7 1 8 1 8 9 11 9 11 2 10 2 10 3 10 3 10 9 12 9 12 8 12 8 12 -0.5633 179.5457 -179.6414 0.4677 0.1084 -179.8582 -179.9989 0.0345 179.8671 -0.1041 -0.0237 -179.9949 0.0243 -179.995 179.9887 -0.0306 -179.9936 0.0085 -0.0225 179.9795 179.9957 -0.009 0.0148 -179.9899 179.9984 0.0031 -0.0036 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 2278 NPrTT= 11683 LenC2= 2197 LenP2D= 8196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.16D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01840 0.01912 0.01969 0.01999 0.02004 0.02025 0.02101 0.02109 0.02137 0.02149 0.02166 0.15187 0.16000 0.16004 0.16146 0.18594 0.19743 0.23551 0.24976 0.24991 0.25000 0.25664 0.28908 0.34932 0.35219 0.39436 0.41743 0.42724 0.45289 0.46174 0.46621 0.46743 0.47824 0.49488 0.50823 0.60080 RFO step: Lambda=-4.78213919D-06. 1 2 0.00087591 0.00000089 0.00000072 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.68551 2.64486 2.65559 2.61672 1.92307 1.91912 2.70212 2.69664 2.65864 2.64339 2.06729 2.65364 2.65479 2.06256 2.09878 2.10668 2.07772 2.11632 2.10591 2.06095 2.10226 2.08976 2.09116 2.08168 2.10752 2.09399 2.07775 2.05916 2.14627 2.05927 2.06012 2.16379 2.02250 2.12121 2.13947 -0.00159 3.14032 -3.13987 0.00204 0.00047 -3.14118 -3.14143 0.00011 3.14121 -0.00025 -0.00008 -3.14154 -0.00008 3.14146 3.14157 -0.00008 -3.14155 0.00002 -0.00009 3.14148 3.14155 -0.00007 0.00002 3.14158 3.14159 0.00002 0.00001 -3.14155 -0.00029 -0.00005 0.00053 -0.00020 -0.00006 -0.00015 0.00041 0.00038 -0.00019 -0.00022 -0.00022 0.00041 -0.00009 -0.00022 0.00017 -0.00006 -0.00011 -0.00011 0.00004 0.00007 -0.00022 0.00055 -0.00034 -0.00013 0.00017 -0.00004 -0.00027 -0.00015 0.00042 -0.00021 -0.00014 0.00036 -0.00038 0.00029 0.00009 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00068 0.00115 0.00126 -0.00015 -0.00017 -0.00029 0.00011 -0.00005 -0.00078 -0.00064 -0.00017 -0.00035 -0.00023 -0.00021 -0.00076 0.00019 0.00057 0.00042 -0.00003 -0.00039 -0.00013 -0.00016 0.00028 -0.00056 0.00046 0.00010 -0.00025 -0.00029 0.00054 -0.00087 -0.00048 0.00135 -0.00122 0.00045 0.00077 0.00031 0.00032 -0.00025 -0.00024 -0.00004 -0.00002 -0.00005 -0.00002 0.00003 0.00002 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00090 -0.00033 0.00072 -0.00033 0.00003 -0.00013 0.00092 0.00107 0.00011 -0.00008 -0.00054 0.00125 -0.00009 -0.00054 0.00146 -0.00055 -0.00090 -0.00083 0.00029 0.00054 -0.00088 0.00238 -0.00150 -0.00025 0.00077 -0.00053 -0.00110 -0.00058 0.00168 -0.00042 -0.00034 0.00076 -0.00123 0.00140 -0.00017 0.00072 0.00044 -0.00051 -0.00079 -0.00029 -0.00027 -0.00002 0.00000 0.00024 0.00020 -0.00003 -0.00007 0.00002 0.00005 0.00000 0.00003 -0.00004 0.00002 0.00001 0.00007 -0.00001 0.00005 -0.00003 0.00002 0.00007 0.00002 0.00001 -0.00005 -0.00158 0.00082 0.00198 -0.00048 -0.00014 -0.00042 0.00103 0.00103 -0.00067 -0.00073 -0.00071 0.00089 -0.00032 -0.00075 0.00069 -0.00036 -0.00033 -0.00041 0.00026 0.00015 -0.00101 0.00223 -0.00122 -0.00081 0.00123 -0.00042 -0.00134 -0.00087 0.00221 -0.00129 -0.00082 0.00211 -0.00245 0.00185 0.00060 0.00103 0.00076 -0.00076 -0.00103 -0.00033 -0.00029 -0.00007 -0.00003 0.00028 0.00021 0.00002 -0.00005 0.00004 0.00007 0.00000 0.00003 -0.00004 -0.00001 0.00002 0.00006 0.00001 0.00004 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00003 3.68393 2.64568 2.65756 2.61625 1.92293 1.91870 2.70315 2.69766 2.65797 2.64266 2.06658 2.65453 2.65447 2.06181 2.09947 2.10632 2.07739 2.11591 2.10617 2.06111 2.10126 2.09199 2.08994 2.08087 2.10875 2.09357 2.07641 2.05829 2.14848 2.05798 2.05929 2.16591 2.02006 2.12306 2.14007 -0.00055 3.14108 -3.14063 0.00101 0.00014 -3.14147 -3.14149 0.00008 3.14149 -0.00004 -0.00006 -3.14159 -0.00004 3.14152 3.14157 -0.00005 3.14159 0.00001 -0.00008 3.14154 3.14157 -0.00002 0.00000 -3.14159 -3.14156 0.00003 0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000551 0.000194 0.003459 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.013736e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 7 8 9 10 6 8 9 5 13 14 6 7 8 9 11 10 10 12 1.9503 1.3996 1.4053 1.3847 1.0176 1.0156 1.4299 1.427 1.4069 1.3988 1.094 1.4042 1.4049 1.0915 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 13 4 4 6 1 1 5 5 5 9 2 2 6 3 3 7 8 8 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 6 7 7 5 8 8 9 11 11 6 10 10 7 10 10 9 12 12 120.2513 120.7041 119.0443 121.2562 120.6598 118.0839 120.4508 119.7343 119.8149 119.2715 120.7517 119.9768 119.0465 117.9812 122.9724 117.9876 118.036 123.9763 115.881 121.5363 122.5827 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 D24 D25 D26 D27 13 13 14 14 4 4 7 7 4 4 6 6 1 1 5 5 5 5 11 11 2 2 6 6 3 3 7 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 6 7 1 8 1 8 9 11 9 11 2 10 2 10 3 10 3 10 9 12 9 12 8 12 8 -0.091 179.927 -179.9012 0.1168 0.0271 -179.9763 -179.9904 0.0062 179.978 -0.0143 -0.0046 -179.9969 -0.0047 179.9921 179.9987 -0.0045 180.0022 0.0011 -0.0054 179.9935 179.9978 -0.0038 0.0009 -180.0006 -180.0003 0.0013 0.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.9717063999999 AuxInfo=1/0/N:10,7,9,8,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrFFNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s3s7;s8s9;s7;s10;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.101508 0.000000 5.981124 4.673549 0.000000 2.996891 4.760762 4.764438 0.000000 2.830510 3.637860 3.615789 1.376424 0.000000 1.880313 2.344975 4.101910 2.416110 1.422365 0.000000 4.164699 4.129236 2.331382 2.434487 1.418832 2.454453 0.000000 2.893942 1.327133 3.585687 3.682284 2.430061 1.394766 2.802104 0.000000 4.650782 3.587340 1.330437 3.678035 2.407173 2.771478 1.389687 2.374524 0.000000 4.205184 2.337719 2.338064 4.222180 2.845967 2.450289 2.466904 1.396181 1.400533 0.000000 5.014314 5.215388 2.588933 2.697155 2.183988 3.445351 1.086265 3.888273 2.162783 3.445352 0.000000 5.070497 2.610534 2.607536 5.310331 3.934095 3.439108 3.450030 2.176655 2.181010 1.088152 4.339271 0.000000 2.526764 4.913257 5.670668 1.007879 2.102304 2.651576 3.363089 4.035834 4.506013 4.834232 3.703738 5.908550 0.000000 3.990075 5.658956 4.902951 1.005127 2.076051 3.333425 2.643433 4.500125 4.017171 4.822007 2.480718 5.895824 1.711935 0.000000 1.7754879 0.6163145 0.4575040 -9.98223 -9.95975 -9.91797 -9.91528 -1.15531 -1.14857 -0.87642 -0.80400 -0.77700 -0.69704 -0.67925 -0.59390 -0.57689 -0.52406 -0.51817 -0.46650 -0.45760 -0.45433 -0.43826 -0.43312 -0.41272 -0.39137 -0.36803 -0.36052 -0.33918 -0.32411 -0.29204 -0.27727 -0.27425 -0.22083 -0.19491 -0.04366 -0.04275 -0.03506 0.02917 0.04288 0.04701 0.06353 0.07655 0.09483 0.11611 0.12254 0.13918 0.15704 0.19393 0.21330 0.22246 0.25760 0.26643 0.28003 0.29636 0.31772 0.33872 0.34327 0.35016 0.36128 0.37275 0.38234 0.38812 0.39031 0.40133 0.40266 0.43186 0.44105 0.44986 0.48800 0.49414 0.50350 0.51131 0.56556 0.58304 0.63588 0.65066 0.70728 0.72619 0.78643 0.86408 0.86843 0.87233 0.91119 0.92900 0.94120 0.96499 0.98163 0.99810 1.04965 1.09328 1.11164 1.13200 1.22601 1.31377 1.41693 1.91456 1.97402 8.21756 22.22201 22.47463 22.53585 22.62964 22.64011 22.75368 31.48321 52.97372 53.00120 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 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 -24.29507 -24.28939 -14.02620 -10.00800 -10.00125 -9.98223 -9.95975 -9.91797 -9.91528 -1.15531 -1.14857 -0.87642 -0.80400 -0.77700 -0.69704 -0.67925 -0.59390 -0.57689 -0.52406 -0.51817 -0.46650 -0.45760 -0.45433 -0.43826 -0.43312 -0.41272 -0.39137 -0.36803 -0.36052 -0.33918 -0.32411 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-0.03140 0.00028 -0.00054 0.04183 -0.00019 -0.00019 -0.00862 -0.00238 0.00179 0.39371 0.53358 0.00798 1.29660 -0.67758 0.00408 0.82605 0.90761 0.05775 -0.03217 -0.33978 -0.90049 -0.63764 0.04855 0.00203 0.75336 0.12417 0.00238 -0.19410 0.00142 0.03476 -0.14307 -0.21508 -0.00044 0.00180 0.00192 0.16125 -0.21483 -0.06271 0.48980 0.00118 0.01818 0.78353 0.17047 -0.02267 -0.37154 0.22114 -0.35654 -0.45446 -0.73549 -0.56692 2.36195 0.80518 -0.00104 0.11145 -0.01147 -0.03552 -0.49013 0.04031 -1.47327 -0.20577 0.17271 -0.19948 -0.16404 0.38631 -0.00323 -0.21563 0.46921 -0.08030 0.04591 -0.26800 -0.03808 -0.04031 0.03015 0.02220 0.01360 0.00704 -0.02553 -0.00518 0.00799 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21204 0.79764 0.93148 1.37649 1.36589 0.15219 0.50433 0.54298 0.00777 0.02113 0.02340 1.13092 0.86135 1.02492 0.90772 1.35908 1.19733 1.39195 0.44289 0.34963 0.49164 1.13091 0.86137 1.02385 0.90500 1.12235 1.43515 1.39269 0.30864 0.49429 0.49575 1.15900 0.83139 0.81314 0.74955 0.99467 0.96139 1.21620 0.21636 0.20455 0.55394 1.17440 0.81407 0.76984 0.25979 0.92238 0.86035 0.78907 -0.35948 -0.16802 0.16228 1.17423 0.81411 0.71978 0.77192 0.77375 0.92811 0.92986 -0.03857 0.36777 0.32784 1.17419 0.81422 0.73761 0.54628 0.89471 0.92639 0.86387 0.15866 0.22889 0.27791 1.17439 0.81396 0.78421 0.21692 0.91540 0.77216 0.85051 -0.20069 -0.04761 0.16310 1.17443 0.81400 0.78701 0.24435 0.70551 0.98564 0.83689 0.00293 -0.19230 0.18492 1.17419 0.81424 0.73887 0.55070 0.89760 0.93136 0.85956 0.16825 0.19693 0.27973 0.51123 0.22950 0.50455 0.21085 0.49026 0.19162 0.49997 0.18569 -0.5444 3.4755 -0.0178 3.5179 -68.1654 -54.8934 -68.3944 -5.3877 0.0282 -0.0534 -4.3477 8.9243 -4.5767 -5.3877 0.0282 -0.0534 54.4447 27.9216 -0.1526 31.9249 5.7166 -0.0732 30.5573 -8.9708 -0.1917 0.0836 -1421.3289 -572.0988 -76.6239 0.1963 0.2849 -15.0974 -0.6567 0.2739 -0.3166 -324.4760 -259.7766 -140.5660 -0.1830 0.2790 13.7936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.9717063999999 AuxInfo=1/0/N:10,7,9,8,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrFFNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s3s7;s8s9;s7;s10;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.089672 0.000000 6.139558 4.811463 0.000000 3.175998 4.871478 4.846541 0.000000 2.945315 3.727945 3.711390 1.384710 0.000000 1.950287 2.418735 4.189652 2.452907 1.429902 0.000000 4.265411 4.201051 2.403425 2.443155 1.426998 2.449919 0.000000 2.916288 1.399600 3.666376 3.727142 2.454469 1.406892 2.801451 0.000000 4.734289 3.660696 1.405275 3.708164 2.438240 2.784403 1.398820 2.380703 0.000000 4.253898 2.403127 2.409206 4.267460 2.882756 2.470150 2.475227 1.404244 1.404854 0.000000 5.142320 5.294542 2.621347 2.704156 2.197613 3.452595 1.093963 3.894989 2.163940 3.452378 0.000000 5.096924 2.649485 2.672451 5.358918 3.974212 3.459248 3.467290 2.183228 2.194621 1.091461 4.353940 0.000000 2.680857 4.991031 5.751763 1.017646 2.091138 2.661553 3.365818 4.057467 4.525980 4.862098 3.718099 5.938528 0.000000 4.183169 5.774290 4.965195 1.015556 2.094004 3.374661 2.654695 4.545327 4.042073 4.863225 2.484031 5.940499 1.752265 0.000000 1.7138842 0.5891522 0.4384380 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2278 NPrTT= 11683 LenC2= 2196 LenP2D= 8138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.38D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -498.155161109536 -498.189153630233 -0.033992520696 -498.279361306689 -0.090207676456 -498.283586252178 -0.004224945489 -498.289276101126 -0.005689848948 -498.289731425570 -0.000455324444 -498.289747746140 -0.000016320570 -498.289750794774 -0.000003048634 -498.289750954769 -0.000000159995 -498.289750974452 -0.000000019683 -498.289750977273 -0.000000002821 -498.289750977522 -0.000000000249 -498.289750977534 -0.000000000012 -498.289750977539 -0.000000000005 -498.289750978 14 4.877826662198e+02 -2.129672021635e+03 6.616564933253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18964747. IVT= 55529 IEndB= 55529 NGot= 402653184 MDV= 384624646 LenX= 384624646 LenY= 384612324 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.14181240e-01 1.36735170e+00 -7.02249643e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 9 9 7 6 6 6 6 6 6 1 1 1 1 -0.028776561 -0.008958684 -0.000000726 -0.030322688 -0.051782980 -0.000014546 0.061318527 -0.000314776 -0.000017931 0.005007665 0.009121314 -0.000199249 -0.001886903 0.002789198 0.000165491 0.018033305 0.010105769 -0.000002291 -0.008984240 0.001599663 -0.000017449 0.021356129 0.033855271 -0.000035705 -0.041783891 -0.003162830 0.000001072 0.002630502 0.001854652 0.000013137 0.003702016 0.003175987 0.000007303 0.000585928 -0.002091936 -0.000002124 -0.007888651 -0.004362956 0.000052850 0.007008862 0.008172307 0.000050167 0.061318527 0.017247396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.301760408328 -498.301783570784 -0.000023162456 -498.301792080020 -0.000008509236 -498.301804674389 -0.000012594369 -498.301805299702 -0.000000625313 -498.301805319375 -0.000000019674 -498.301805325635 -0.000000006260 -498.301805326010 -0.000000000374 -498.301805326034 -0.000000000024 -498.301805326037 -0.000000000004 -498.301805326033 0.000000000004 -498.301805326 11 4.871714106518e+02 -2.111880175618e+03 6.531845012450e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18963997. IVT= 55529 IEndB= 55529 NGot= 402653184 MDV= 384624646 LenX= 384624646 LenY= 384612324 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= 5995 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 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 -24.289314 -24.284093 -14.034218 -10.014444 -10.007764 -9.992236 -9.973484 -9.928599 -9.926743 -1.120477 -1.113624 -0.875549 -0.804568 -0.771267 -0.700195 -0.684543 -0.591670 -0.576401 -0.515470 -0.513473 -0.461101 -0.454663 -0.452842 -0.433270 -0.417249 -0.392296 -0.386014 -0.367504 -0.357868 -0.338049 -0.325085 -0.291219 -0.282272 -0.274241 -0.228480 -0.201207 -0.066725 -0.053616 -0.043738 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1.771183 1.333445 1.278399 0.195131 1.027545 1.984892 2.019124 1.167479 1.544225 1.576735 1.603974 1.653956 1.668950 1.288986 1.275466 1.128347 1.134141 1.389526 1.466029 1.366323 1.832620 1.698074 2.360586 2.420347 1.471524 2.039530 1.477275 2.312212 2.355988 1.486966 1.047744 1.493755 2.217647 2.042266 1.955054 2.722829 3.065291 2.004430 2.753931 2.239201 2.012801 2.664931 3.025977 3.380183 2.896218 3.388063 3.057282 3.214693 2.782671 3.031404 3.007515 2.983094 3.260521 3.312276 2.651723 2.635700 2.883440 3.560416 6.384318 6.471514 3.476574 57.399613 57.400626 57.406914 57.387323 57.395731 57.380788 80.070525 135.436831 135.432718 4.871714106518D+02 PT412.500S 2018-03-16T17:25:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br F F N C C C C C C H H H H 0.064676 -0.157417 -0.170003 -0.700188 0.775308 -0.768803 -0.622735 0.557645 0.456620 -0.611429 0.259271 0.284596 0.318116 0.314344 0.00000 -9.99224 -9.97348 -9.92860 -9.92674 -1.12048 -1.11362 -0.87555 -0.80457 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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 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 -24.28931 -24.28409 -14.03422 -10.01444 -10.00776 -9.99224 -9.97348 -9.92860 -9.92674 -1.12048 -1.11362 -0.87555 -0.80457 -0.77127 -0.70020 -0.68454 -0.59167 -0.57640 -0.51547 -0.51347 -0.46110 -0.45466 -0.45284 -0.43327 -0.41725 -0.39230 -0.38601 -0.36750 -0.35787 -0.33805 -0.32509 -0.29122 -0.28227 -0.27424 -0.22848 -0.20121 -0.06673 -0.05362 -0.04374 0.02236 0.02773 0.04248 0.04736 0.06180 0.08412 0.09107 0.11467 0.13011 0.14826 0.17848 0.19654 0.20976 0.24709 0.26366 0.27586 0.29068 0.31580 0.33388 0.34089 0.34223 0.35521 0.36615 0.37274 0.38025 0.38481 0.38935 0.39214 0.41774 0.44052 0.45185 0.48716 0.48990 0.49587 0.50661 0.55371 0.56568 0.63005 0.63944 0.70647 0.72414 0.78786 0.86488 0.86699 0.87783 0.90320 0.91559 0.93797 0.96355 0.96676 0.99758 1.04590 1.08597 1.10114 1.12722 1.22670 1.30215 1.41447 1.89183 1.95745 7.81986 22.21110 22.46499 22.52654 22.61923 22.62620 22.73740 31.47373 52.96362 52.99530 0.00001 0.00000 -0.00008 -0.00027 -0.00024 -0.00030 0.00031 -0.00026 -0.00027 0.00559 -0.00027 0.07263 -0.18738 0.47568 0.05507 0.27500 0.00965 -0.12537 0.03397 -0.03723 0.07290 -0.04965 0.04617 -0.09072 0.00002 0.00000 -0.03792 -0.07486 0.00000 0.02141 0.00683 0.00001 -0.00001 -0.01236 0.00000 0.00000 -0.20014 -0.00006 -0.00008 0.03819 -0.00475 -0.00309 0.00001 0.00467 0.00005 -0.02392 -0.05446 0.02782 -0.02006 0.04326 0.00874 0.04370 0.16853 -0.00010 -0.05131 0.00410 0.00000 0.00176 -0.00075 0.07189 0.09774 -0.00144 -0.01758 -0.00012 -0.08823 0.00049 0.06320 -0.04288 -0.00628 0.00000 0.00013 0.01816 -0.03159 -0.00009 0.02962 0.02830 0.01011 0.00215 -0.07714 -0.12273 0.06851 0.00006 0.00003 0.03259 -0.00002 0.00698 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-0.08237 0.08875 0.00000 0.00130 0.18063 -0.08050 -0.00101 -0.06794 0.05873 -0.07203 -0.16963 -0.01158 -0.01047 0.15744 0.25423 -0.00032 0.19410 0.00031 0.72276 0.40888 0.08693 0.01388 0.30456 -0.01910 0.11530 -0.16088 -0.95853 -0.03367 0.19036 -0.56156 0.06369 -0.02294 0.11232 0.00717 0.00567 0.00572 0.00199 0.00603 0.00028 -0.01203 0.00253 -0.00243 -0.00001 -0.00006 0.00050 0.00067 0.00035 -0.00037 0.00047 0.00025 0.00059 0.00315 0.00251 0.00459 0.01493 -0.00217 -0.01334 0.00458 -0.01378 0.03696 -0.01178 -0.07674 -0.00587 0.08692 -0.00848 -0.11737 0.00001 0.00002 0.00668 0.02325 0.00003 -0.01722 0.04054 -0.00012 0.00000 0.06636 0.00003 -0.00005 0.03131 0.00032 0.00035 -0.29164 -0.52742 -0.26227 0.00007 -0.39311 0.00040 0.07675 1.84775 -0.85298 0.40192 -0.46899 -0.31404 -0.83802 -0.01621 0.00016 0.15793 -0.19487 0.00025 -0.27404 -0.00047 0.02108 -0.19298 -0.30345 -0.04449 -0.00032 -0.15860 -0.00030 -0.05927 -0.08037 0.54885 -0.00026 0.00249 0.35433 -0.25254 -0.00315 0.46211 -0.40148 -0.00990 -0.15289 -1.53862 -0.15279 -1.92343 -0.74742 0.00035 -0.21380 0.00065 -1.35094 -1.03808 0.52268 0.01419 -0.89425 -0.48276 -0.12421 0.43126 -0.02635 0.10916 0.00245 0.53758 0.02543 -0.05294 -0.88687 -0.02142 0.00353 0.02990 0.01754 0.00152 -0.01978 -0.02865 0.00373 -0.00642 -0.00003 0.00000 0.00025 -0.00007 -0.00008 0.00000 -0.00028 0.00007 -0.00001 0.00027 -0.00038 0.09391 0.06695 -0.00615 -0.05193 0.05118 -0.11034 -0.01334 0.16219 0.05518 -0.09367 -0.08339 0.10336 0.09561 0.00006 0.00000 0.02203 -0.04849 0.00003 -0.01712 -0.01647 0.00003 0.00003 0.01351 0.00001 -0.00014 0.01186 -0.00007 0.00020 -0.00746 -0.05527 0.06892 0.00011 -0.09712 -0.00012 0.05473 -0.03195 0.07221 0.00396 -0.05286 0.03489 -0.09348 -0.04675 0.00010 0.10676 0.03267 0.00020 -0.09015 -0.00030 0.02344 -0.00146 -0.15869 0.01628 -0.00024 -0.05335 0.00018 0.02601 -0.11378 0.03698 0.00002 0.00087 0.11818 0.08366 -0.00063 0.07434 -0.04874 -0.04069 -0.16369 -0.16503 -0.15461 -0.23737 0.47533 -0.00081 -0.13301 0.00056 0.17902 0.31101 -0.60144 0.48010 0.20379 0.31736 0.00512 0.05429 0.77128 0.10954 0.27560 -0.55885 0.06558 0.04331 0.09421 0.00724 -0.00385 -0.00014 -0.01005 -0.00748 0.00190 -0.01440 0.00277 0.00224 0.00001 0.00008 0.00039 0.00035 0.00141 -0.00031 0.00017 0.00024 0.00044 0.00182 0.00201 0.01193 0.01130 0.00686 -0.00788 0.01656 -0.04003 -0.00911 0.07462 0.00648 -0.07196 -0.05095 0.06370 0.08843 0.00005 -0.00002 0.04011 -0.05418 0.00010 -0.02678 -0.03020 0.00005 -0.00010 0.02539 -0.00005 -0.00007 0.00705 -0.00060 0.00057 -0.21623 -0.52264 0.93889 0.00104 -0.95079 -0.00072 0.80064 -1.11267 0.19947 0.08323 -0.09255 0.40372 -0.98766 0.17456 0.00062 0.75040 0.00419 0.00069 -0.16165 -0.00019 -0.00445 -0.17569 -0.24214 -0.17242 0.00031 0.09406 0.00062 0.17492 -0.15222 0.44357 0.00027 0.00557 0.65718 0.21509 -0.00442 -0.31948 0.23159 -0.25480 -0.41891 1.18983 0.01922 2.35269 -0.72955 0.00089 -0.04951 -0.00223 -0.26013 -0.71105 0.82370 -0.77060 -0.59007 0.29046 -0.31964 -0.19127 0.39253 -0.00081 -0.21530 0.51795 -0.11610 0.05826 -0.16098 -0.03970 -0.04303 0.02636 0.02095 0.00568 0.00815 -0.02005 -0.00808 0.00890 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21449 0.78944 0.91129 1.37475 1.36622 0.16417 0.51915 0.55037 0.00791 0.02261 0.02347 1.13099 0.86130 1.02755 0.91852 1.34789 1.17175 1.39534 0.45537 0.37372 0.50302 1.13099 0.86132 1.02618 0.91729 1.09110 1.42916 1.39619 0.34078 0.50211 0.50768 1.15902 0.83140 0.81171 0.76020 0.98849 0.95336 1.21741 0.22487 0.19701 0.55128 1.17441 0.81410 0.76863 0.28367 0.91610 0.85691 0.79044 -0.34257 -0.16035 0.16832 1.17433 0.81412 0.72130 0.77518 0.75028 0.91659 0.91632 0.00219 0.32213 0.31473 1.17422 0.81422 0.73875 0.55250 0.88974 0.92419 0.85464 0.14598 0.21872 0.27461 1.17449 0.81398 0.78023 0.28286 0.89669 0.75079 0.84624 -0.19941 -0.05891 0.17725 1.17453 0.81401 0.78308 0.30000 0.67834 0.97330 0.83394 0.00045 -0.18518 0.19337 1.17422 0.81424 0.74120 0.55205 0.89158 0.93393 0.84821 0.15795 0.18340 0.27095 0.50747 0.23571 0.50189 0.21059 0.48636 0.18863 0.49315 0.18716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br F F N C C C C C C H H H H 0.056153 -0.185450 -0.202809 -0.694744 0.730342 -0.707160 -0.587568 0.535774 0.434154 -0.567736 0.256823 0.287523 0.325008 0.319690 0.00000 -2.51053806e-01 1.49805211e+00 -1.11482729e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6381 3.8077 -0.0028 3.8608 -69.3691 -54.9373 -68.7236 -5.6247 0.0040 -0.0076 -5.0258 9.4060 -4.3802 -5.6247 0.0040 -0.0076 52.0848 35.6586 -0.0756 34.5698 6.4102 -0.0221 31.6793 -7.4745 -0.0432 0.0147 -1489.1626 -587.7420 -77.0564 -10.6853 0.1088 -32.7506 -0.1965 0.1197 -0.1684 -339.1900 -271.4177 -144.8198 -0.0475 0.0590 8.2165 0 -498.3018053 2.794E-9 4.076E-4 -3.736526,6.9931253,-3.2565993,-4.1817902,0.0029473,-0.0056763 C01 [X(C6H4Br1F2N1)] -0.2510538 1.4980521 -0.0011148 @ 0.000291874 0.000202033 0.000002524 -0.000001702 0.000066494 0.000000190 0.000529047 0.000038371 -0.000000856 -0.000002254 -0.000271944 -0.000053809 -0.000061242 0.000429314 0.000028426 -0.000998987 -0.000986000 -0.000004766 0.000734434 0.000285117 -0.000001851 0.000042515 0.000880277 -0.000003218 -0.001214779 0.000144777 0.000000011 0.000782936 -0.000811480 0.000001521 -0.000038935 -0.000233099 0.000000315 -0.000009975 0.000245300 -0.000000758 0.000052868 0.000133005 0.000015723 -0.000105800 -0.000122167 0.000016549 203.9717063999999 AuxInfo=1/0/N:10,7,9,8,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrFFNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s3s7;s8s9;s7;s10;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000270688 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4BrF2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.9717063999999 0 1 AuxInfo=1/0/N:10,7,9,8,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrFFNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s3s7;s8s9;s7;s10;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25574.inp" -scrdir="/scratch/" chk=000270688-Freq.chk nprocshared=4 mem=3GB #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 000270688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 19 19 14 12 12 12 12 12 12 1 1 1 1 78.9183361 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 0 0 0 0 0 0 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 (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| 0.001214 0.000408 0.003900 0.001244 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.031428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 473.2224614188 109 251 109 36 36 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.9717063999999 AuxInfo=1/0/N:10,7,9,8,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrFFNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s3s7;s8s9;s7;s10;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.089672 0.000000 6.139558 4.811463 0.000000 3.175998 4.871478 4.846540 0.000000 2.945315 3.727945 3.711389 1.384710 0.000000 1.950287 2.418736 4.189652 2.452906 1.429902 0.000000 4.265411 4.201051 2.403425 2.443155 1.426998 2.449919 0.000000 2.916289 1.399600 3.666376 3.727142 2.454469 1.406892 2.801451 0.000000 4.734290 3.660696 1.405275 3.708164 2.438240 2.784404 1.398820 2.380703 0.000000 4.253898 2.403127 2.409206 4.267459 2.882755 2.470150 2.475226 1.404243 1.404854 0.000000 5.142320 5.294542 2.621347 2.704155 2.197613 3.452595 1.093963 3.894989 2.163940 3.452378 0.000000 5.096925 2.649485 2.672452 5.358918 3.974212 3.459249 3.467291 2.183228 2.194621 1.091461 4.353940 0.000000 2.680857 4.991032 5.751763 1.017646 2.091139 2.661553 3.365817 4.057468 4.525981 4.862098 3.718099 5.938528 0.000000 4.183170 5.774290 4.965194 1.015556 2.094004 3.374661 2.654695 4.545327 4.042073 4.863225 2.484031 5.940499 1.752265 0.000000 C6H4BrF2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.9717063999999 AuxInfo=1/0/N:10,7,9,8,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrFFNC3C3C3C3C3C3HHHH/rB:;;;s4;s1s5;s5;s2s6;s3s7;s8s9;s7;s10;s4;s4;/rC:;;;;;;;;;;;;;; 1.7138842 0.5891522 0.4384380 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= 2278 NPrTT= 11683 LenC2= 2196 LenP2D= 8138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.38D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -498.177449486918 -498.204395965227 -0.026946478309 -498.291736603399 -0.087340638172 -498.293872465646 -0.002135862247 -498.301346269344 -0.007473803698 -498.301780680263 -0.000434410919 -498.301800256472 -0.000019576209 -498.301803778542 -0.000003522071 -498.301804080056 -0.000000301514 -498.301804093421 -0.000000013365 -498.301804100328 -0.000000006907 -498.301804100518 -0.000000000190 -498.301804100543 -0.000000000026 -498.301804101 13 4.871714105893e+02 -2.111880180276e+03 6.531845041674e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18964173. IVT= 55705 IEndB= 55705 NGot= 402653184 MDV= 384624470 LenX= 384624470 LenY= 384612148 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652931 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18953051. 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 5.84D-15 2.22D-09 XBig12= 2.53D+02 1.06D+01. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 5.54D+01 1.52D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 9.43D-01 2.49D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 7.55D-04 3.46D-03. 39 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 2.17D-07 8.04D-05. 6 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 3.10D-11 6.05D-07. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 6.26D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 216 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.736 4.271 98.286 -0.003 0.001 33.585 240.423 13.095 204.648 -0.013 -0.008 46.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT309.200S 2018-03-16T17:28:33.000+01:00 -24.28931 -24.28409 -14.03422 -10.01444 -10.00776 -9.99224 -9.97348 -9.92860 -9.92674 -1.12048 -1.11362 -0.87555 -0.80457 -0.77127 -0.70020 -0.68454 -0.59167 -0.57640 -0.51547 -0.51347 -0.46110 -0.45466 -0.45284 -0.43327 -0.41725 -0.39230 -0.38601 -0.36750 -0.35787 -0.33805 -0.32509 -0.29122 -0.28227 -0.27424 -0.22848 -0.20121 -0.06673 -0.05362 -0.04374 0.02236 0.02773 0.04248 0.04736 0.06180 0.08412 0.09107 0.11467 0.13011 0.14826 0.17848 0.19654 0.20976 0.24709 0.26366 0.27586 0.29068 0.31580 0.33389 0.34089 0.34223 0.35521 0.36615 0.37274 0.38025 0.38481 0.38935 0.39214 0.41774 0.44052 0.45185 0.48716 0.48990 0.49587 0.50661 0.55371 0.56568 0.63005 0.63944 0.70647 0.72414 0.78786 0.86488 0.86699 0.87783 0.90320 0.91559 0.93797 0.96355 0.96676 0.99758 1.04590 1.08597 1.10114 1.12722 1.22670 1.30215 1.41447 1.89183 1.95745 7.81986 22.21110 22.46499 22.52654 22.61923 22.62620 22.73740 31.47373 52.96362 52.99530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br F F N C C C C C C H H H H 0.056151 -0.185450 -0.202809 -0.694746 0.730348 -0.707158 -0.587569 0.535768 0.434153 -0.567731 0.256823 0.287522 0.325009 0.319690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br F F N C C C C C C 0.056151 -0.185450 -0.202809 -0.050048 0.730348 -0.707158 -0.330746 0.535768 0.434153 -0.280209 0.00000 2.47908529e-01 1.49857201e+00 1.75924798e-03 1.24736075e+02 4.27085071e+00 9.82855061e+01 -3.32022766e-03 7.77690080e-04 3.35848919e+01 -6.8858 -6.7397 0.0003 0.0004 0.0004 8.6702 83.6766 177.1197 198.5230 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 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 83.6708 177.1191 198.5224 228.7917 241.7112 303.3211 305.0219 349.2859 415.7888 470.0166 497.2682 549.4333 568.4789 573.3348 577.6992 603.6391 726.5057 797.3355 853.6409 957.3645 1010.1555 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