Gaussian 09 GINC-KIMIK2151 CBGUSER 000154438 EM64L-G09RevD.01 1-Sep-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 312.5800999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,16,15,2,3,1,8,6,7,4,5/E:(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:20ClClClSSO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s4;;;s6s7;s8;s4s9;s9;s10;s11;s12s13;s1s5;s2s3s15;s11;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13269.inp" -scrdir="/scratch/" chk=000154438.chk nprocshared=12 mem=21GB #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 000154438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 32 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 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 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 1 2 3 4 4 5 6 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 5 10 15 8 8 9 10 11 12 13 17 14 18 14 20 19 16 1.7463 1.7391 1.7397 2.0585 1.7911 1.7437 1.2527 1.2527 1.4243 1.3949 1.3948 1.3949 1.395 1.0871 1.3948 1.0873 1.395 1.0861 1.0861 1.3472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 6 6 7 8 8 10 4 4 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 5 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 15 7 9 9 10 11 11 9 12 12 13 17 17 14 18 18 14 20 20 13 19 19 5 16 16 3 15 15 101.8453 99.2641 122.3734 118.8147 118.8119 121.9446 118.0519 120.0034 122.232 117.7659 120.002 120.0015 122.4778 117.5207 119.9954 121.6938 118.3064 119.988 120.0446 119.9674 120.0097 120.0168 119.9733 114.8586 121.397 123.7087 114.3503 122.4696 123.1797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 4 4 6 6 7 7 8 8 11 11 8 8 10 10 4 4 9 9 9 9 17 17 10 10 18 18 11 11 20 20 1 1 5 5 4 4 4 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 10 10 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 15 9 12 1 16 10 11 10 11 4 12 4 12 13 17 13 17 14 18 14 18 14 20 14 20 13 19 13 19 12 19 12 19 2 3 2 3 -89.9988 119.9208 -59.9992 92.1499 -90.0015 -179.9376 -0.0008 0.0481 179.9849 0.0275 179.9457 -179.9081 0.0101 -179.9427 0.0406 -0.0046 179.9786 179.9223 -0.8578 0.0004 179.2204 -0.0114 -179.9627 -179.9955 0.0533 -0.0164 179.8322 -179.2626 0.5861 0.0219 -179.8268 179.9732 0.1245 -1.7941 178.4541 -179.5071 0.7411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 7750 NPrTT= 36928 LenC2= 6442 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.81D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00755 0.01105 0.01515 0.01905 0.01954 0.02084 0.02136 0.02150 0.02156 0.02157 0.02178 0.02317 0.02746 0.02990 0.03646 0.05731 0.08751 0.09943 0.15716 0.15938 0.15990 0.16027 0.21803 0.22201 0.23480 0.23734 0.24697 0.24957 0.25006 0.25045 0.25131 0.25967 0.26520 0.27546 0.29293 0.30819 0.31337 0.31527 0.33831 0.35149 0.35247 0.35267 0.35418 0.39513 0.40791 0.43012 0.45125 0.46232 0.46473 0.48804 0.55740 0.70840 0.76798 0.80400 RFO step: Lambda=-8.11300143D-07. 1 2 3 0.00197139 0.00000232 0.00000000 0.00000114 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.45920 3.38952 3.39155 4.54647 3.46390 3.37776 2.42839 2.49837 2.74154 2.69680 2.67851 2.67892 2.64697 2.06673 2.65943 2.06660 2.68449 2.06703 2.06921 2.58473 1.77036 1.75069 2.13657 2.11291 2.03371 2.08063 2.06378 2.13878 2.07732 2.16077 2.04507 2.07809 2.06593 2.13916 2.10476 2.08083 2.09759 2.08355 2.09800 2.10164 2.11612 2.07518 2.09188 2.04643 2.06856 2.16758 1.98592 2.15646 2.14075 -1.73296 -3.10226 0.03206 1.37680 -1.80303 3.13395 -0.00890 -0.00702 3.13332 -0.00953 3.13885 3.13337 -0.00143 -3.14016 0.00057 0.00014 3.14086 -3.13302 0.01284 0.00142 -3.13590 0.00118 -3.14139 -3.13951 0.00111 -0.00016 -3.13843 3.13712 -0.00115 -0.00118 3.13705 3.14139 -0.00357 0.05445 -3.09925 -3.04846 0.08104 0.00001 -0.00003 0.00001 0.00031 0.00005 -0.00004 -0.00009 0.00001 0.00000 -0.00005 0.00018 0.00012 0.00012 -0.00002 0.00011 0.00001 0.00006 0.00003 0.00005 0.00009 0.00012 0.00002 0.00009 0.00009 -0.00019 -0.00016 0.00015 0.00001 -0.00006 0.00005 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00006 -0.00004 -0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00002 -0.00005 -0.00006 -0.00003 -0.00005 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00005 0.00004 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00007 0.00010 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00041 0.00068 0.00086 -0.00024 -0.00011 -0.00036 -0.00048 -0.00032 -0.00044 -0.00018 -0.00034 -0.00005 -0.00022 0.00019 0.00017 0.00007 0.00005 0.00002 0.00001 0.00019 0.00018 0.00010 0.00009 0.00013 0.00011 -0.00003 0.00005 -0.00001 0.00006 -0.00013 -0.00020 -0.00011 -0.00018 0.00001 0.00015 -0.00013 0.00001 0.00026 -0.00016 0.00007 0.00288 -0.00001 -0.00035 -0.00022 0.00045 -0.00033 -0.00009 0.00035 0.00023 0.00013 -0.00005 0.00012 -0.00001 0.00015 0.00005 0.00008 0.00007 0.00021 -0.00012 0.00019 0.00046 -0.00064 -0.00033 0.00029 0.00004 0.00007 -0.00012 0.00005 -0.00009 0.00015 -0.00006 -0.00008 0.00004 0.00004 0.00002 0.00007 -0.00009 0.00005 0.00014 -0.00019 -0.00013 -0.00009 0.00025 0.00000 0.00020 -0.00019 0.00150 -0.00264 -0.00178 0.00044 0.00159 0.00059 0.00041 0.00057 0.00040 -0.00016 -0.00097 0.00002 -0.00079 0.00004 0.00010 -0.00014 -0.00008 0.00026 0.00028 0.00111 0.00113 0.00075 -0.00056 0.00068 -0.00063 -0.00054 -0.00134 -0.00056 -0.00136 -0.00043 0.00038 0.00089 0.00170 0.00020 0.00109 -0.00097 -0.00008 0.00025 -0.00015 0.00006 0.00285 -0.00004 -0.00037 -0.00023 0.00047 -0.00038 -0.00004 0.00035 0.00023 0.00013 -0.00005 0.00013 0.00000 0.00015 0.00005 0.00009 0.00009 0.00023 -0.00012 0.00018 0.00044 -0.00063 -0.00033 0.00028 0.00005 -0.00001 -0.00002 0.00003 -0.00008 0.00015 -0.00007 -0.00007 0.00003 0.00003 0.00001 0.00008 -0.00009 0.00006 0.00013 -0.00019 -0.00009 -0.00010 0.00024 0.00002 0.00019 -0.00019 0.00108 -0.00196 -0.00092 0.00019 0.00149 0.00022 -0.00007 0.00026 -0.00003 -0.00034 -0.00131 -0.00003 -0.00101 0.00023 0.00027 -0.00007 -0.00003 0.00028 0.00029 0.00131 0.00132 0.00086 -0.00048 0.00081 -0.00052 -0.00056 -0.00129 -0.00057 -0.00130 -0.00056 0.00018 0.00078 0.00151 0.00021 0.00123 -0.00110 -0.00007 3.45946 3.38937 3.39162 4.54932 3.46386 3.37739 2.42817 2.49884 2.74115 2.69676 2.67886 2.67915 2.64710 2.06669 2.65956 2.06660 2.68464 2.06709 2.06930 2.58483 1.77059 1.75057 2.13675 2.11335 2.03309 2.08030 2.06407 2.13882 2.07732 2.16075 2.04510 2.07801 2.06608 2.13909 2.10470 2.08086 2.09762 2.08356 2.09808 2.10155 2.11618 2.07531 2.09169 2.04633 2.06846 2.16782 1.98593 2.15665 2.14056 -1.73188 -3.10422 0.03115 1.37699 -1.80155 3.13417 -0.00897 -0.00677 3.13328 -0.00987 3.13754 3.13333 -0.00244 -3.13993 0.00084 0.00007 3.14083 -3.13274 0.01313 0.00273 -3.13458 0.00203 3.14132 -3.13870 0.00059 -0.00072 -3.13972 3.13654 -0.00245 -0.00174 3.13723 -3.14102 -0.00205 0.05466 -3.09801 -3.04955 0.08096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000066 0.008194 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130956e-06 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 1 2 3 4 4 5 6 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 5 10 15 8 8 9 10 11 12 13 17 14 18 14 20 19 16 1.8305 1.7937 1.7947 2.4059 1.833 1.7874 1.2851 1.3221 1.4508 1.4271 1.4174 1.4176 1.4007 1.0937 1.4073 1.0936 1.4206 1.0938 1.095 1.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 4 6 6 7 8 8 10 4 4 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 5 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 15 7 9 9 10 11 11 9 12 12 13 17 17 14 18 18 14 20 20 13 19 19 5 16 16 3 15 15 101.4342 100.3071 122.4162 121.0606 116.5231 119.2111 118.2459 122.5429 119.0217 123.8032 117.1739 119.066 118.369 122.565 120.5939 119.2227 120.183 119.3787 120.2063 120.415 121.2446 118.8992 119.8559 117.2517 118.5199 124.1933 113.7847 123.556 122.6561 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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|-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 10 5 5 4 4 6 6 7 7 8 8 11 11 8 8 10 10 4 4 9 9 9 9 17 17 10 10 18 18 11 11 20 20 1 1 5 4 4 4 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 10 10 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 15 9 12 1 16 10 11 10 11 4 12 4 12 13 17 13 17 14 18 14 18 14 20 14 20 13 19 13 19 12 19 12 19 2 3 2 -99.2912 -177.7464 1.8371 78.8847 -103.3063 179.5619 -0.5099 -0.4025 179.5257 -0.5462 179.8429 179.5289 -0.0821 -179.9179 0.0325 0.0078 179.9581 -179.509 0.7358 0.0816 -179.6736 0.0675 180.0116 -179.8807 0.0635 -0.0092 -179.8185 179.7436 -0.0657 -0.0678 179.7397 -180.0119 -0.2044 3.1196 -177.5737 -174.6637 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.5800999999999 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3.343079 2.405889 0.000000 7.247420 9.239962 8.692254 4.318818 6.615323 0.000000 5.884895 7.403701 6.509500 2.402230 4.807616 2.284894 0.000000 6.106360 8.096013 7.478097 3.043074 5.331481 1.285050 1.322081 0.000000 5.295576 7.732859 7.317363 2.816854 4.691778 2.383234 2.359156 1.450759 0.000000 4.147300 6.606552 6.118907 1.833018 3.301027 3.661002 2.738336 2.482351 1.427086 0.000000 6.018079 8.751422 8.571740 4.160079 5.756941 2.788513 3.642397 2.461723 1.417408 2.494360 0.000000 3.801137 6.677156 6.461596 2.874188 3.316214 4.810282 4.154350 3.759018 2.427772 1.417624 2.837747 0.000000 5.775625 8.787025 8.797023 4.697012 5.749261 4.188529 4.787805 3.743655 2.429018 2.865653 1.400718 2.464235 0.000000 4.730566 7.814385 7.833368 4.174116 4.676489 5.013031 4.979782 4.236876 2.786221 2.453757 2.435643 1.407309 1.420570 0.000000 1.830531 2.792882 2.782282 3.243780 1.787435 7.241878 5.438785 5.994557 5.411478 4.108923 6.439797 4.097079 6.415984 5.357578 0.000000 2.759091 1.793656 1.794733 4.127390 2.795294 8.128305 6.162289 6.906027 6.523613 5.291369 7.637781 5.430840 7.716004 6.706407 1.367782 0.000000 6.983883 9.634048 9.458252 4.977304 6.762042 2.427023 3.954745 2.642568 2.162933 3.464722 1.093667 3.930447 2.192544 3.446744 7.416788 8.565033 0.000000 3.218775 6.050532 5.826371 3.025290 2.612162 5.781435 4.815860 4.648198 3.423896 2.172408 3.931278 1.093600 3.452893 2.173480 3.409021 4.769788 5.024036 0.000000 4.930333 8.102943 8.278733 5.034732 5.096918 6.086501 6.048463 5.331840 3.881164 3.436928 3.427451 2.160766 2.183049 1.094977 5.711301 7.074177 4.359017 2.486337 0.000000 6.616744 9.709372 9.843858 5.790802 6.766143 4.853137 5.762579 4.627162 3.426143 3.959418 2.167984 3.452623 1.093827 2.188101 7.395613 8.708281 2.539821 4.352398 2.519443 0.000000 0.5703073 0.1593692 0.1431391 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= 193 193 194 194 194 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 7750 NPrTT= 36928 LenC2= 6170 LenP2D= 18520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.23D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 186 186 186 186 186 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2687.19216193297 -2687.10849384866 0.083668084308 -2687.46088635035 -0.352392501689 -2687.23086921451 0.230017135834 -2687.48518428650 -0.254315071986 -2687.51615802072 -0.030973734226 -2687.51877984840 -0.002621827671 -2687.51982468341 -0.001044835013 -2687.51985143438 -0.000026750969 -2687.51985453219 -0.000003097815 -2687.52006661469 -0.000212082501 -2687.52006653700 0.000000077690 -2687.52006571970 0.000000817302 -2687.52006669759 -0.000000977883 -2687.52006718445 -0.000000486865 -2687.52006718563 -0.000000001176 -2687.52006718588 -0.000000000256 -2687.52006718597 -0.000000000085 -2687.52006718601 -0.000000000037 -2687.52006719 19 2.680860265285e+03 -9.870383709637e+03 2.749952882877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954402. IVT= 152126 IEndB= 152126 NGot= 2818572288 MDV= 2582182447 LenX= 2582182447 LenY= 2582138742 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26722354e+00 -1.50240805e+00 5.38557008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 16 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.013445165 0.011572889 0.029146254 0.011526774 0.019094530 0.015529707 0.011830162 -0.005691034 -0.022211332 -0.020220454 0.028571361 -0.062267021 0.030559076 -0.071003241 0.019714409 -0.025261399 0.041628346 0.022899434 0.040268317 0.007074326 -0.028545653 -0.001920205 0.000551076 -0.000089358 -0.017165350 -0.012719470 0.005451904 0.007281902 -0.006566714 -0.001011235 -0.016955118 0.004285797 0.010893851 -0.006580249 -0.009997213 0.001462558 -0.006324677 0.003039466 0.004822413 -0.003501906 -0.010545793 0.001886183 0.010917537 0.001441729 -0.000300122 -0.003265561 -0.001766279 0.004250678 0.004248206 0.007189030 -0.002192535 0.005373507 -0.001805906 -0.003078848 -0.002626647 -0.005479494 0.000719101 -0.004738750 0.001126595 0.002919613 0.071003241 0.018758364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2687.57511134207 -2687.57585583522 -0.000744493149 -2687.57578955718 0.000066278036 -2687.57586283462 -0.000073277436 -2687.57586342733 -0.000000592708 -2687.57586762898 -0.000004201649 -2687.57618690572 -0.000319276746 -2687.57618721550 -0.000000309777 -2687.57618675468 0.000000460815 -2687.57618727897 -0.000000524287 -2687.57618728226 -0.000000003283 -2687.57618728357 -0.000000001319 -2687.57618728391 -0.000000000338 -2687.57618728398 -0.000000000069 -2687.57618728399 -0.000000000011 -2687.57618728 15 2.679258760042e+03 -9.635004056044e+03 2.633140680106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954402. IVT= 152126 IEndB= 152126 NGot= 2818572288 MDV= 2582182447 LenX= 2582182447 LenY= 2582138742 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V V V V V V V V -100.746662 -100.746493 -100.730844 -88.154696 -88.134116 -18.834065 -18.823338 -14.228961 -10.044976 -10.018794 -10.000695 -9.994238 -9.956379 -9.953906 -9.948950 -9.948817 -9.225311 -9.225131 -9.209448 -7.751683 -7.733678 -7.051856 -7.051835 -7.037231 -7.036875 -7.036348 -7.036181 -7.035763 -7.021370 -7.020910 -5.775348 -5.771014 -5.760951 -5.756807 -5.753231 -5.742419 -1.128906 -0.974753 -0.870450 -0.843954 -0.811850 -0.790685 -0.766835 -0.759018 -0.726075 -0.690785 -0.660852 -0.641902 -0.586488 -0.563852 -0.515758 -0.505683 -0.488814 -0.479919 -0.467839 -0.459180 -0.450891 -0.441486 -0.428568 -0.412597 -0.392424 -0.383823 -0.375137 -0.365482 -0.348311 -0.338485 -0.322628 -0.316731 -0.307259 -0.306381 -0.303127 -0.289492 -0.286642 -0.279600 -0.276064 -0.264807 -0.248140 -0.237906 -0.229833 -0.158102 -0.142785 -0.080588 -0.079639 -0.071423 -0.065510 -0.060593 -0.029540 -0.017134 0.052444 0.060407 0.093820 0.101425 0.110212 0.112470 0.131546 0.143843 0.153596 0.183920 0.193644 0.206152 0.222057 0.236959 0.239262 0.266117 0.286392 0.290565 0.299822 0.308071 0.316039 0.318753 0.324013 0.339114 0.340392 0.347181 0.357267 0.362303 0.369634 0.377318 0.400242 0.417247 0.421125 0.424846 0.435463 0.450891 0.453003 0.479065 0.494955 0.513642 0.523026 0.537822 0.556480 0.567731 0.575141 0.582494 0.589447 0.594614 0.601567 0.622137 0.629237 0.646747 0.649726 0.663122 0.668858 0.671025 0.694512 0.701530 0.711890 0.718934 0.727638 0.745586 0.766399 0.799744 0.820769 0.828540 0.849355 0.886708 0.899895 0.929995 0.954443 0.964473 0.987588 1.011917 1.059769 1.090696 1.113879 1.131668 1.217047 1.277365 1.354248 1.442441 1.520966 1.717006 5.062897 5.093010 5.108220 5.123360 5.158623 5.244481 5.820944 5.824410 5.839319 5.840864 5.865388 5.869631 5.873349 5.891933 5.939496 7.364921 7.417251 8.587155 8.754911 8.870728 22.223495 22.240166 22.500461 22.527888 22.589594 22.612262 22.624768 22.731081 31.330481 41.420608 41.524804 191.615920 191.654779 217.449703 217.643871 217.785867 137.016884 137.016861 137.016923 121.096284 121.096175 29.116925 29.116769 22.046240 15.958461 15.958117 15.954099 15.955217 15.954413 15.955673 15.954447 15.955735 21.398471 21.398482 21.398530 18.398223 18.394632 20.478406 20.478278 20.498263 20.498458 20.498867 20.498885 20.478940 20.498206 20.498262 17.458601 17.464405 17.478317 17.455354 17.461417 17.475075 2.480749 2.803341 2.304335 1.650169 2.698783 3.097683 1.842445 2.043545 2.488519 2.109000 2.204476 2.189244 1.639116 1.994633 2.040957 2.444489 1.686775 1.792474 1.690919 2.081260 1.907049 1.922141 1.411700 1.609091 1.544431 1.970618 1.287144 1.528955 1.626145 2.021955 2.257293 2.263923 1.831439 2.321125 2.356680 2.427603 2.146352 2.375317 1.414890 2.517256 2.176998 1.939971 2.111097 2.473077 2.645886 2.909483 1.605251 2.648146 1.865551 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0.16187 0.54144 -0.45532 -0.13057 0.05408 0.21816 -0.23346 -0.65903 0.65542 -0.19113 -0.85629 0.33149 0.32362 -0.84525 -1.66566 2.71853 -0.02987 0.52721 -0.20738 0.10088 -1.07236 -0.42094 -0.45079 -0.45506 -0.46150 -0.22351 -0.01437 0.06047 0.32156 -0.16070 -0.09408 0.16106 -0.53050 -0.37700 -0.67166 0.16861 0.07031 -0.30324 -0.32895 0.50784 1.34070 0.91511 -0.66488 -0.77436 0.50163 0.10903 -0.13458 -1.91096 2.29122 -1.30030 -2.34977 -0.89573 2.37401 0.36326 -0.46666 0.00700 0.00609 -0.02294 0.05304 0.00933 0.01718 0.00371 -0.00714 -0.00037 0.00367 0.00295 -0.00425 0.00007 -0.00178 0.01773 0.05441 -0.04510 -0.00493 0.01103 0.01165 -0.08021 0.00452 -0.09915 -0.06758 -0.00048 -0.03513 0.02384 0.05499 -0.06303 -0.00116 -0.04673 0.00989 -0.00778 -0.00088 0.00211 0.00245 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74386 1.22398 0.97496 1.01034 1.09658 0.91737 1.79887 1.80256 1.78528 0.22742 0.22770 0.22875 0.87603 0.91700 0.69992 0.86979 0.96699 0.60513 0.74387 1.22396 0.97506 1.01009 1.10351 0.90410 1.79578 1.80178 1.78905 0.22747 0.22750 0.22809 0.83944 0.90978 0.75218 0.78544 0.93573 0.65034 0.74387 1.22396 0.97517 1.00977 1.10466 0.90915 1.79834 1.80240 1.78585 0.22722 0.22742 0.22840 0.87250 0.91811 0.71065 0.83605 0.94356 0.60146 0.74129 1.22695 0.98277 1.00342 1.13109 0.92093 1.79173 1.79048 1.80546 0.21233 0.21342 0.21012 0.60434 0.57090 0.78340 0.44388 0.58241 0.79160 0.74115 1.22717 0.97997 1.00634 1.09450 0.91401 1.79902 1.79476 1.79827 0.21100 0.21255 0.21111 0.70203 0.63116 0.69483 0.62747 0.67852 0.54637 1.13277 0.85880 0.99338 0.93413 1.05725 1.09740 1.12858 0.29245 0.31005 0.38448 1.13285 0.85873 0.99673 0.94442 0.91753 1.26181 1.07937 0.20518 0.42684 0.36960 1.15964 0.83048 0.89134 0.65612 0.93948 0.99960 0.97847 0.07966 0.17379 0.27326 1.17434 0.81398 0.76599 0.34294 0.93525 0.79028 0.86345 -0.26716 -0.04740 0.12743 1.17444 0.81394 0.74056 0.71361 0.84279 0.91780 0.80568 0.00094 0.17959 0.20591 1.17439 0.81407 0.75855 0.54718 0.89726 0.93258 0.78298 0.12007 0.13376 0.17309 1.17438 0.81406 0.75718 0.52067 0.92539 0.89789 0.79216 0.04073 0.06648 0.12673 1.17440 0.81417 0.75659 0.53107 0.92186 0.88736 0.80141 0.12612 -0.01733 0.20088 1.17445 0.81409 0.76179 0.54422 0.89004 0.92169 0.77897 0.01398 0.14158 0.19982 1.17452 0.81417 0.74432 0.62455 0.87535 0.87658 0.77291 0.01660 0.25937 0.09138 1.17458 0.81408 0.75480 0.65367 0.87202 0.87466 0.74236 0.03383 0.23993 0.03139 0.50553 0.20556 0.50656 0.21919 0.51332 0.24041 0.51297 0.23913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl S S O O N C C C C C C C C H H H H 0.027467 0.096811 0.081468 0.193472 0.129766 -0.189288 -0.193044 0.018162 0.500905 -0.395246 -0.333927 -0.115661 -0.196532 -0.240624 -0.249740 -0.191316 0.288910 0.274249 0.246268 0.247900 0.00000 -1.03845755e+00 -1.33567224e+00 7.55307678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6395 -3.3949 1.9198 4.7094 -116.0026 -134.2145 -128.8297 8.6061 -6.5775 2.8264 10.3463 -7.8656 -2.4808 8.6061 -6.5775 2.8264 -319.7905 55.1923 5.0690 -78.0173 13.9301 25.0031 -87.7144 27.0659 23.3413 -0.4650 -6692.0263 -1647.7737 -1184.3645 807.1533 -320.3658 860.2448 314.1971 -212.5404 274.5325 -1467.9734 -1313.0119 -476.7804 87.6074 -125.7455 270.3930 0 -2687.5761873 7.44E-9 8.366E-5 7.6922461,-5.8478647,-1.8443814,6.3984338,-4.8902262,2.1013755 C01 [X(C8H4Cl3N1O2S2)] -1.0384575 -1.3356722 0.7553077 @ -0.000012064 0.000018537 0.000004611 -0.000016952 0.000022800 -0.000038212 -0.000019189 0.000005291 -0.000029851 -0.000172240 0.000230020 -0.000118908 0.000196010 -0.000206078 0.000077247 0.000054735 -0.000079884 -0.000032709 0.000039333 -0.000106637 0.000022745 -0.000065284 0.000200187 0.000059566 0.000154923 0.000016384 -0.000075540 -0.000061965 0.000118932 -0.000117434 -0.000121491 0.000065729 0.000027916 0.000078982 -0.000058434 0.000029476 -0.000086161 -0.000065114 -0.000007596 0.000005486 -0.000007720 0.000081495 -0.000076040 -0.000090361 -0.000074483 0.000124255 0.000006339 0.000053632 0.000004246 -0.000026953 0.000022539 0.000020479 0.000010934 0.000059268 -0.000040560 -0.000047682 0.000003967 -0.000006501 -0.000006290 0.000052271 312.5800999999999 AuxInfo=1/0/N:13,14,11,12,9,10,16,15,2,3,1,8,6,7,4,5/E:(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:20ClClClSSO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s4;;;s6s7;s8;s4s9;s9;s10;s11;s12s13;s1s5;s2s3s15;s11;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000154438 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H4Cl3NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.5800999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,16,15,2,3,1,8,6,7,4,5/E:(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:20ClClClSSO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s4;;;s6s7;s8;s4s9;s9;s10;s11;s12s13;s1s5;s2s3s15;s11;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15291.inp" -scrdir="/scratch/" chk=000154438-Freq.chk nprocshared=12 mem=21GB #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 000154438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 32 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 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 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| 0.000295 0.000084 0.050835 0.018913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.494566e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.0284851974 208 460 208 79 79 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.5800999999999 AuxInfo=1/0/N:13,14,11,12,9,10,16,15,2,3,1,8,6,7,4,5/E:(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:20ClClClSSO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s4;;;s6s7;s8;s4s9;s9;s10;s11;s12s13;s1s5;s2s3s15;s11;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.236337 0.000000 4.475712 3.005799 0.000000 4.013207 5.614218 4.585348 0.000000 3.089050 4.487267 3.343078 2.405889 0.000000 7.247420 9.239962 8.692253 4.318818 6.615323 0.000000 5.884895 7.403701 6.509499 2.402230 4.807615 2.284893 0.000000 6.106359 8.096014 7.478097 3.043074 5.331481 1.285050 1.322081 0.000000 5.295576 7.732859 7.317362 2.816854 4.691778 2.383234 2.359155 1.450758 0.000000 4.147300 6.606552 6.118906 1.833018 3.301026 3.661002 2.738336 2.482351 1.427086 0.000000 6.018079 8.751423 8.571740 4.160079 5.756942 2.788513 3.642397 2.461722 1.417409 2.494361 0.000000 3.801137 6.677157 6.461596 2.874188 3.316215 4.810282 4.154350 3.759018 2.427772 1.417624 2.837747 0.000000 5.775625 8.787025 8.797022 4.697012 5.749261 4.188529 4.787805 3.743653 2.429017 2.865653 1.400718 2.464235 0.000000 4.730565 7.814385 7.833367 4.174115 4.676489 5.013031 4.979782 4.236875 2.786221 2.453757 2.435643 1.407309 1.420570 0.000000 1.830530 2.792882 2.782281 3.243780 1.787436 7.241878 5.438785 5.994558 5.411478 4.108923 6.439798 4.097080 6.415984 5.357578 0.000000 2.759091 1.793657 1.794732 4.127390 2.795293 8.128305 6.162289 6.906027 6.523612 5.291369 7.637781 5.430840 7.716004 6.706408 1.367781 0.000000 6.983883 9.634048 9.458252 4.977304 6.762042 2.427023 3.954745 2.642568 2.162933 3.464723 1.093667 3.930447 2.192543 3.446744 7.416788 8.565034 0.000000 3.218775 6.050532 5.826371 3.025290 2.612162 5.781435 4.815860 4.648198 3.423896 2.172408 3.931279 1.093600 3.452892 2.173480 3.409022 4.769789 5.024036 0.000000 4.930334 8.102943 8.278733 5.034733 5.096919 6.086501 6.048464 5.331840 3.881165 3.436928 3.427452 2.160765 2.183050 1.094977 5.711301 7.074178 4.359017 2.486337 0.000000 6.616744 9.709373 9.843858 5.790802 6.766144 4.853137 5.762580 4.627161 3.426143 3.959419 2.167985 3.452623 1.093827 2.188102 7.395613 8.708282 2.539821 4.352398 2.519443 0.000000 C8H4Cl3NO2S2 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 0 312.5800999999999 AuxInfo=1/0/N:13,14,11,12,9,10,16,15,2,3,1,8,6,7,4,5/E:(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:20ClClClSSO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s4;;;s6s7;s8;s4s9;s9;s10;s11;s12s13;s1s5;s2s3s15;s11;s12;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.5703074 0.1593692 0.1431391 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= 7750 NPrTT= 36928 LenC2= 6170 LenP2D= 18520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.23D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 186 186 186 186 186 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2687.23754267747 -2686.85720995023 0.380332727246 -2686.85784479867 -0.000634848439 -2686.86742093887 -0.009576140201 -2687.56390024787 -0.696479309004 -2687.51467725001 0.049222997867 -2687.56923709214 -0.054559842135 -2687.57467037200 -0.005433279862 -2687.57571029773 -0.001039925731 -2687.57588549797 -0.000175200233 -2687.57589185985 -0.000006361883 -2687.57622249992 -0.000330640077 -2687.57621888749 0.000003612435 -2687.57622270557 -0.000003818080 -2687.57622238212 0.000000323445 -2687.57622309258 -0.000000710455 -2687.57622313779 -0.000000045215 -2687.57622314107 -0.000000003274 -2687.57622314111 -0.000000000044 -2687.57622314112 -0.000000000005 -2687.57622314109 0.000000000028 -2687.57622314 21 2.679258827851e+03 -9.635004572411e+03 2.633141036221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240954734. IVT= 152458 IEndB= 152458 NGot= 2818572288 MDV= 2582182115 LenX= 2582182115 LenY= 2582138410 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240808717. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.62D-14 1.59D-09 XBig12= 1.49D+03 1.86D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.62D-14 1.59D-09 XBig12= 5.04D+02 5.07D+00. 60 vectors produced by pass 2 Test12= 1.62D-14 1.59D-09 XBig12= 3.24D+00 2.38D-01. 60 vectors produced by pass 3 Test12= 1.62D-14 1.59D-09 XBig12= 7.91D-03 8.54D-03. 59 vectors produced by pass 4 Test12= 1.62D-14 1.59D-09 XBig12= 5.55D-06 2.83D-04. 29 vectors produced by pass 5 Test12= 1.62D-14 1.59D-09 XBig12= 1.21D-09 2.76D-06. 3 vectors produced by pass 6 Test12= 1.62D-14 1.59D-09 XBig12= 2.14D-13 7.41D-08. 1 vectors produced by pass 7 Test12= 1.62D-14 1.59D-09 XBig12= 1.21D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 332 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.682 -6.591 176.048 19.238 4.286 112.091 736.462 44.302 441.534 126.716 44.318 260.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971.400S Fri Sep 1 04:04:24 2017 -100.74665 -100.74649 -100.73085 -88.15469 -88.13411 -18.83407 -18.82334 -14.22896 -10.04497 -10.01879 -10.00069 -9.99423 -9.95637 -9.95390 -9.94895 -9.94881 -9.22530 -9.22513 -9.20945 -7.75167 -7.73367 -7.05185 -7.05183 -7.03722 -7.03687 -7.03634 -7.03618 -7.03576 -7.02137 -7.02091 -5.77534 -5.77101 -5.76094 -5.75680 -5.75323 -5.74241 -1.12891 -0.97476 -0.87045 -0.84396 -0.81185 -0.79068 -0.76683 -0.75902 -0.72607 -0.69078 -0.66085 -0.64190 -0.58649 -0.56385 -0.51576 -0.50568 -0.48881 -0.47992 -0.46784 -0.45918 -0.45089 -0.44148 -0.42857 -0.41260 -0.39242 -0.38382 -0.37513 -0.36548 -0.34831 -0.33849 -0.32263 -0.31673 -0.30726 -0.30638 -0.30313 -0.28949 -0.28664 -0.27960 -0.27607 -0.26481 -0.24814 -0.23791 -0.22983 -0.15810 -0.14278 -0.08059 -0.07964 -0.07142 -0.06551 -0.06059 -0.02954 -0.01713 0.05245 0.06041 0.09383 0.10143 0.11022 0.11247 0.13156 0.14385 0.15363 0.18395 0.19366 0.20620 0.22204 0.23700 0.23933 0.26612 0.28641 0.29058 0.29986 0.30807 0.31611 0.31875 0.32402 0.33916 0.34039 0.34721 0.35729 0.36238 0.36965 0.37730 0.40025 0.41725 0.42115 0.42485 0.43546 0.45091 0.45301 0.47906 0.49497 0.51364 0.52301 0.53784 0.55649 0.56774 0.57514 0.58248 0.58946 0.59458 0.60157 0.62214 0.62924 0.64673 0.64971 0.66313 0.66886 0.67103 0.69452 0.70153 0.71193 0.71893 0.72765 0.74561 0.76641 0.79977 0.82078 0.82854 0.84936 0.88672 0.89989 0.92999 0.95446 0.96451 0.98762 1.01196 1.05980 1.09076 1.11395 1.13171 1.21704 1.27737 1.35429 1.44245 1.52095 1.71699 5.06289 5.09298 5.10818 5.12336 5.15863 5.24448 5.82093 5.82438 5.83931 5.84086 5.86540 5.86967 5.87335 5.89192 5.93946 7.36493 7.41726 8.58716 8.75493 8.87073 22.22350 22.24017 22.50047 22.52789 22.58959 22.61227 22.62477 22.73108 31.33048 41.42060 41.52480 191.61593 191.65479 217.44971 217.64387 217.78587 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 Cl Cl Cl S S O O N C C C C C C C C H H H H 0.027445 0.096783 0.081473 0.193451 0.129766 -0.189295 -0.193052 0.018102 0.501070 -0.395172 -0.333969 -0.115801 -0.196530 -0.240602 -0.249714 -0.191320 0.288909 0.274281 0.246268 0.247907 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 16 Cl Cl Cl S S O O N C C C C C C C C 0.027445 0.096783 0.081473 0.193451 0.129766 -0.189295 -0.193052 0.018102 0.501070 -0.395172 -0.045060 0.158481 0.051377 0.005665 -0.249714 -0.191320 0.00000 -5.71975827e-01 1.68209516e+00 5.25714895e-01 3.21682164e+02 -6.59118396e+00 1.76048207e+02 1.92380218e+01 4.28566777e+00 1.12090540e+02 -3.9572 -2.2346 -0.0036 -0.0035 -0.0029 2.1200 14.5683 23.3250 28.6063 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 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 14.5682 23.3008 28.5439 63.5586 85.5059 107.2378 123.2746 170.7729 183.1529 197.1409 219.4626 238.9291 262.6100 295.7385 309.9743 331.0974 350.0721 384.5330 402.2796 425.7307 446.4999 492.2471 502.0678 535.8028 643.5852 653.0495 674.2352 676.5302 717.0781 781.7504 785.4052 794.4637 868.5051 883.3312 978.6939 1002.0071 1020.3326 1032.5690 1103.0139 1122.7174 1178.4251 1195.8006 1259.2934 1346.7420 1391.5577 1428.3136 1442.0279 1532.4214 1565.4573 1594.1122 3146.6405 3160.2670 3169.4542 3184.7139 17.8752 13.4086 11.3573 19.9605 21.9435 11.7447 4.7679 15.3233 16.4367 18.5788 7.0783 23.5621 11.2690 17.0333 23.8590 17.8921 15.0285 17.6757 31.6754 3.5045 10.1389 4.0127 12.0984 7.8236 7.5181 5.5924 8.7885 13.3802 3.7137 1.4899 7.2993 10.7472 9.3640 1.3907 1.3542 1.3398 7.4346 2.5555 2.6712 2.4554 1.1467 2.9365 1.5252 10.7086 4.8448 2.7983 2.2786 11.9902 6.7119 6.2397 1.0870 1.0906 1.0944 1.1000 0.0022 0.0043 0.0055 0.0475 0.0945 0.0796 0.0427 0.2633 0.3249 0.4254 0.2009 0.7925 0.4579 0.8777 1.3507 1.1556 1.0851 1.5399 3.0201 0.3742 1.1909 0.5729 1.7968 1.3233 1.8347 1.4052 2.3539 3.6082 1.1251 0.5365 2.6529 3.9966 4.1616 0.6393 0.7642 0.7925 4.5603 1.6054 1.9148 1.8235 0.9382 2.4740 1.4250 11.4433 5.5275 3.3635 2.7917 16.5895 9.6913 9.3422 6.3410 6.4177 6.4774 6.5731 0.6391 0.0264 1.6020 0.0507 0.1052 2.3893 0.6650 5.0113 1.1840 28.9662 0.2926 8.0797 29.8017 2.9079 2.2260 9.4231 19.8010 4.6538 13.4684 1.1848 2.2712 6.6938 4.0987 0.8582 7.6331 10.4256 4.7955 66.2672 16.3854 33.5620 17.4292 165.7349 17.7186 1.8098 1.8128 0.2115 22.4156 9.4151 15.0476 58.2819 9.6176 89.4170 13.3655 378.9792 21.6667 4.2995 108.7721 157.4212 25.6119 35.7848 4.8100 0.9577 9.1538 9.5100 17 17 17 16 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 0.13 0.28 0.28 -0.13 -0.03 -0.08 -0.24 -0.19 -0.25 0.04 0.00 0.14 0.01 0.08 0.10 0.11 -0.14 0.04 0.08 -0.09 0.18 0.09 -0.10 0.06 0.07 -0.05 -0.04 0.04 -0.01 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