Gaussian 09 GINC-KIMIK2028 CBGUSER 000249013 EM64L-G09RevD.01 26-Jan-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 254.47939999999988 0 1 AuxInfo=1/0/N:14,12,13,8,9,6,7,10,11,15,1,2,3,4,5/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s4s7;s2s5s7;s8;s9;s12s13;s3s4s5;s8;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7534.inp" -scrdir="/scratch/" chk=000249013.chk nprocshared=4 mem=7GB #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 000249013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 12 12 13 13 14 10 11 15 10 15 11 15 7 8 9 10 11 12 16 13 17 14 18 14 19 20 1.7065 1.7065 1.7057 1.3593 1.368 1.3593 1.368 1.4734 1.403 1.403 1.4121 1.4121 1.3974 1.089 1.3974 1.089 1.3988 1.0894 1.3988 1.0894 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 10 11 7 7 8 6 6 10 6 6 12 6 6 13 1 1 4 2 2 5 8 8 14 9 9 14 12 12 13 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 8 9 9 10 11 11 12 16 16 13 17 17 4 7 7 5 7 7 14 18 18 14 19 19 13 20 20 4 5 5 116.4788 116.4785 119.8119 119.8109 120.3773 122.1244 122.126 115.7496 119.5824 120.1906 120.227 119.5823 120.1918 120.2259 117.1693 119.8758 122.9548 117.1695 119.8754 122.9551 120.2003 119.8021 119.9976 120.2004 119.801 119.9985 120.0573 119.9709 119.9718 117.3086 117.3082 125.3832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 15 15 10 10 15 15 11 11 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 15 15 11 11 15 15 7 7 7 7 8 8 8 8 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 1 7 3 5 2 7 3 4 10 11 10 11 12 16 12 16 13 17 13 17 1 4 1 4 2 5 2 5 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 20 -179.9866 -0.0019 -179.987 0.0064 179.9841 0.0061 179.985 -0.0084 90.0202 -89.9855 -89.9791 90.0152 -179.9965 0.003 0.0028 -179.9977 179.9965 -0.0035 -0.0028 179.9972 -0.021 179.9948 179.9843 0.0001 0.0256 -179.997 -179.9797 -0.0023 -0.002 179.9976 179.9986 -0.0018 0.002 -179.9977 -179.998 0.0022 0.0011 179.9989 -179.9985 -0.0007 -0.0011 -179.9989 179.9986 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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= 6328 NPrTT= 31203 LenC2= 5519 LenP2D= 18024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.06D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01118 0.01649 0.01765 0.01953 0.02012 0.02033 0.02057 0.02082 0.02088 0.02104 0.02105 0.02110 0.02114 0.02116 0.02116 0.02134 0.02152 0.15994 0.16000 0.16000 0.16000 0.16009 0.16566 0.22000 0.22006 0.23535 0.25000 0.25000 0.25000 0.25000 0.25000 0.25003 0.25177 0.27664 0.34709 0.34877 0.34889 0.34916 0.34928 0.35121 0.35122 0.36130 0.41583 0.41682 0.42209 0.42818 0.45296 0.45805 0.45872 0.48292 0.49588 0.50702 0.51826 0.53370 RFO step: Lambda=-1.90600665D-06. 1 2 0.00047101 0.00000034 0.00000034 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.41387 3.41387 3.40121 2.54839 2.55050 2.54839 2.55050 2.81987 2.67915 2.67916 2.69218 2.69218 2.66865 2.07059 2.66865 2.07059 2.67207 2.06988 2.67207 2.06988 2.07014 2.02175 2.02175 2.09745 2.09745 2.08829 2.15893 2.15893 1.96533 2.09579 2.09233 2.09506 2.09579 2.09233 2.09506 2.02615 2.08296 2.17407 2.02615 2.08296 2.17407 2.09784 2.08908 2.09627 2.09783 2.08908 2.09627 2.09083 2.09618 2.09618 2.03690 2.03690 2.20939 3.14150 -0.00010 3.14112 0.00031 -3.14147 0.00012 -3.14113 -0.00032 1.57117 -1.57035 -1.57042 1.57124 -3.14159 -0.00001 0.00001 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14153 -0.00007 -0.00001 3.14159 -3.14154 0.00005 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00009 0.00009 -0.00049 -0.00053 0.00007 -0.00053 0.00007 -0.00032 -0.00005 -0.00005 0.00011 0.00011 -0.00006 -0.00008 -0.00006 -0.00008 -0.00011 -0.00002 -0.00011 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00009 0.00009 -0.00018 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00005 -0.00017 0.00012 0.00005 -0.00017 0.00012 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 0.00069 0.00068 -0.00016 0.00006 -0.00016 0.00006 -0.00041 -0.00015 -0.00015 0.00004 0.00004 -0.00010 -0.00010 -0.00010 -0.00010 -0.00015 -0.00007 -0.00015 -0.00007 -0.00008 0.00002 0.00002 -0.00006 -0.00006 0.00012 0.00015 0.00015 -0.00030 -0.00008 0.00006 0.00003 -0.00008 0.00005 0.00003 0.00011 -0.00031 0.00021 0.00011 -0.00031 0.00021 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00017 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00001 0.00005 -0.00003 0.00000 0.00001 0.00000 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 0.00001 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 0.00005 0.00005 -0.00173 -0.00097 0.00007 -0.00097 0.00007 -0.00063 0.00004 0.00004 0.00028 0.00028 -0.00001 -0.00015 -0.00001 -0.00015 -0.00012 0.00000 -0.00012 0.00000 -0.00006 -0.00001 -0.00001 -0.00005 -0.00006 0.00011 0.00031 0.00031 -0.00061 -0.00010 0.00005 0.00005 -0.00011 0.00005 0.00005 0.00010 -0.00049 0.00039 0.00010 -0.00049 0.00039 -0.00002 0.00013 -0.00011 -0.00002 0.00013 -0.00011 0.00013 -0.00007 -0.00007 0.00008 0.00008 -0.00015 0.00041 0.00033 0.00155 -0.00109 -0.00038 -0.00036 -0.00153 0.00110 0.00016 -0.00005 0.00017 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00020 0.00027 -0.00005 -0.00006 -0.00024 -0.00026 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00074 0.00074 -0.00106 -0.00113 0.00013 -0.00113 0.00013 -0.00104 -0.00011 -0.00011 0.00032 0.00032 -0.00011 -0.00025 -0.00011 -0.00025 -0.00027 -0.00007 -0.00027 -0.00007 -0.00013 0.00002 0.00002 -0.00011 -0.00012 0.00023 0.00045 0.00046 -0.00091 -0.00019 0.00011 0.00008 -0.00019 0.00011 0.00008 0.00021 -0.00080 0.00060 0.00020 -0.00080 0.00060 0.00000 0.00012 -0.00012 0.00000 0.00012 -0.00012 0.00014 -0.00007 -0.00007 0.00016 0.00016 -0.00032 0.00039 0.00032 0.00150 -0.00106 -0.00037 -0.00035 -0.00149 0.00107 0.00017 -0.00004 0.00017 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00019 0.00027 -0.00004 -0.00007 -0.00023 -0.00025 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 3.41461 3.41461 3.40015 2.54725 2.55063 2.54725 2.55063 2.81883 2.67904 2.67904 2.69250 2.69250 2.66854 2.07034 2.66854 2.07034 2.67180 2.06981 2.67180 2.06981 2.07000 2.02177 2.02177 2.09734 2.09733 2.08851 2.15939 2.15938 1.96442 2.09561 2.09244 2.09514 2.09561 2.09244 2.09514 2.02636 2.08215 2.17467 2.02636 2.08215 2.17467 2.09784 2.08920 2.09615 2.09784 2.08920 2.09615 2.09097 2.09611 2.09611 2.03706 2.03705 2.20907 -3.14129 0.00023 -3.14057 -0.00075 3.14135 -0.00023 3.14057 0.00075 1.57134 -1.57039 -1.57025 1.57120 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00001 -3.14159 0.00000 -3.14152 -3.14147 0.00020 -0.00006 3.14152 3.14141 -0.00020 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000533 0.000110 0.002468 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.659646e-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 R21 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 12 12 13 13 14 10 11 15 10 15 11 15 7 8 9 10 11 12 16 13 17 14 18 14 19 20 1.8065 1.8065 1.7998 1.3485 1.3497 1.3485 1.3497 1.4922 1.4177 1.4177 1.4246 1.4246 1.4122 1.0957 1.4122 1.0957 1.414 1.0953 1.414 1.0953 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 10 11 7 7 8 6 6 10 6 6 12 6 6 13 1 1 4 2 2 5 8 8 14 9 9 14 12 12 13 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 8 9 9 10 11 11 12 16 16 13 17 17 4 7 7 5 7 7 14 18 18 14 19 19 13 20 20 4 5 5 115.8379 115.8379 120.1751 120.1748 119.65 123.6976 123.6975 112.6049 120.0801 119.8819 120.038 120.0802 119.8819 120.0379 116.09 119.3448 124.5652 116.0901 119.3447 124.5653 120.1971 119.6957 120.1072 120.197 119.6957 120.1073 119.7955 120.1022 120.1022 116.7056 116.7056 126.5888 -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 = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 15 15 10 10 15 15 11 11 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 10 10 15 15 11 11 15 15 7 7 7 7 8 8 8 8 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 1 7 3 5 2 7 3 4 10 11 10 11 12 16 12 16 13 17 13 17 1 4 1 4 2 5 2 5 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 -180.0055 -0.0055 -180.0271 0.0176 180.0071 0.0068 180.0266 -0.0182 90.0216 -89.9745 -89.9786 90.0253 -179.9999 -0.0004 0.0004 -180.0001 -179.9997 0.0006 0.0 -179.9997 -0.0003 -180.0002 -180.0038 -0.0038 -0.0008 179.9996 180.0027 0.0031 -0.0007 179.9996 179.9998 0.0001 -0.0001 179.9998 179.9996 -0.0005 0.0006 -179.9997 -179.9997 0.0 -0.0002 -179.9999 -180.0001 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.47939999999988 AuxInfo=1/0/N:14,12,13,8,9,6,7,10,11,15,1,2,3,4,5/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s4s7;s2s5s7;s8;s9;s12s13;s3s4s5;s8;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.405209 0.000000 5.243734 5.243741 0.000000 2.622608 4.474223 2.630997 0.000000 4.474219 2.622614 2.630997 2.431093 0.000000 3.054418 3.054446 5.916825 3.784005 3.784017 0.000000 2.703071 2.703071 4.443404 2.435122 2.435122 1.473421 0.000000 3.644755 3.644203 6.725557 4.613827 4.613635 1.403008 2.488946 0.000000 3.644454 3.645097 6.725265 4.613516 4.613743 1.402992 2.488921 2.434673 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22400 0.97493 1.00892 1.10078 0.90368 1.79992 1.78727 1.80120 0.22662 0.22774 0.22710 0.89759 0.73587 0.90688 0.83040 0.58344 0.91747 0.74384 1.22400 0.97493 1.00892 1.10078 0.90368 1.79992 1.78726 1.80120 0.22662 0.22774 0.22710 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1.17440 0.81414 0.75693 0.52372 0.94857 0.75151 0.91748 0.14567 0.23748 -0.03235 1.17435 0.81430 0.77965 0.49485 0.86187 0.88170 0.82235 0.00759 0.31338 0.22455 0.51752 0.23301 0.51752 0.23302 0.51801 0.24503 0.51801 0.24503 0.51817 0.24333 -3.8611 -0.0001 -0.0004 3.8611 -104.5540 -114.8684 -98.3034 -0.0003 -0.0006 0.0041 1.3546 -8.9598 7.6052 -0.0003 -0.0006 0.0041 -165.7677 -0.0155 -0.0084 -44.0510 -0.0020 -0.0054 -45.0873 -0.0046 -0.0064 -0.0085 -3933.0868 -1371.2853 -324.7472 -0.0403 -0.2893 -0.0572 -0.0202 -0.3079 0.0096 -1025.9279 -709.4561 -300.0286 0.0316 -0.1130 -0.0147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.47939999999988 AuxInfo=1/0/N:14,12,13,8,9,6,7,10,11,15,1,2,3,4,5/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s4s7;s2s5s7;s8;s9;s12s13;s3s4s5;s8;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.591030 0.000000 5.360419 5.360420 0.000000 2.687932 4.550506 2.691545 0.000000 4.550505 2.687933 2.691545 2.411384 0.000000 3.155502 3.155497 6.037401 3.825955 3.825954 0.000000 2.795661 2.795661 4.545188 2.455228 2.455228 1.492214 0.000000 3.749112 3.748362 6.860282 4.671632 4.671366 1.417746 2.522593 0.000000 3.748430 3.749158 6.860501 4.671389 4.671648 1.417748 2.522591 2.451269 0.000000 1.806541 4.064155 3.937420 1.348548 2.744971 2.572005 1.424641 3.446680 3.446361 0.000000 4.064155 1.806543 3.937419 2.744970 1.348547 2.572003 1.424641 3.446331 3.446702 2.370540 0.000000 4.710731 4.710137 8.253279 6.006724 6.006519 2.451787 3.818286 1.412191 2.826930 4.725233 4.724979 0.000000 4.710196 4.710764 8.253462 6.006538 6.006736 2.451790 3.818286 2.826933 1.412191 4.725004 4.725248 2.446594 0.000000 5.126866 5.126846 8.871394 6.576473 6.576467 2.833993 4.326206 2.449981 2.449979 5.252104 5.252097 1.414001 1.414000 0.000000 3.938205 3.938206 1.799844 1.349664 1.349665 4.237558 2.745344 5.099683 5.099619 2.286189 2.286189 6.478926 6.478876 7.071551 0.000000 3.899395 3.898132 6.573197 4.538921 4.538441 2.181391 2.734909 1.095708 3.444420 3.483121 3.482514 2.178069 3.922641 3.442493 4.911248 0.000000 3.898228 3.899490 6.573603 4.538475 4.538955 2.181393 2.734905 3.444420 1.095708 3.482559 3.483166 3.922637 2.178067 3.442491 4.911128 4.350177 0.000000 5.442799 5.441892 8.973550 6.772861 6.772540 3.442286 4.694837 2.174077 3.922261 5.536346 5.535964 1.095335 3.440488 2.180132 7.240645 2.503297 5.017968 0.000000 5.441976 5.442855 8.973847 6.772567 6.772881 3.442289 4.694836 3.922264 2.174077 5.535998 5.536371 3.440489 1.095335 2.180133 7.240565 5.017972 2.503296 4.347761 0.000000 6.074596 6.074574 9.966864 7.656010 7.656003 3.929463 5.421676 3.442421 3.442419 6.324148 6.324140 2.180191 2.180191 1.095470 8.167021 4.347052 4.347050 2.512868 2.512870 0.000000 0.7097876 0.2819812 0.2176294 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= 175 175 175 175 175 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 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= 6328 NPrTT= 31203 LenC2= 5500 LenP2D= 17863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.13D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1872.54812261273 -1872.55197183075 -0.003849218019 -1872.76600451564 -0.214032684893 -1872.76468496146 0.001319554181 -1872.79819696379 -0.033512002327 -1872.80174335709 -0.003546393305 -1872.80197906635 -0.000235709258 -1872.80201802502 -0.000038958665 -1872.80201984036 -0.000001815342 -1872.80217685197 -0.000157011607 -1872.80217733614 -0.000000484170 -1872.80217728400 0.000000052133 -1872.80217736309 -0.000000079084 -1872.80217736419 -0.000000001104 -1872.80217736438 -0.000000000194 -1872.80217736442 -0.000000000038 -1872.80217736444 -0.000000000017 -1872.80217736 17 1.867315443952e+03 -6.891401531821e+03 1.917974926891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51908377e+00 -2.03709735e-05 -1.73098508e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.019022646 0.040592420 -0.000008651 -0.019016856 -0.040591360 -0.000000823 0.040471036 0.000002137 0.000009003 0.004147683 -0.005773930 0.000004358 0.004149531 0.005776668 0.000008450 0.004285552 -0.000004038 -0.000011049 -0.003466935 -0.000000023 0.000021885 0.002023447 -0.000000541 -0.005547937 0.002010159 0.000003662 0.005557418 0.031748623 -0.035692046 -0.000004948 0.031740673 0.035691979 -0.000022892 -0.005154862 -0.000005327 -0.009524358 -0.005146924 0.000001248 0.009530079 -0.010725545 0.000004378 -0.000007010 -0.054434315 -0.000005320 -0.000001479 0.002476179 -0.000000019 -0.003628075 0.002476443 0.000002995 0.003626889 -0.002111116 -0.000002457 -0.003528726 -0.002112842 0.000000136 0.003527731 -0.004337285 -0.000000560 0.000000134 0.054434315 0.015179676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1872.81610830339 -1872.81612932873 -0.000021025345 -1872.81613029159 -0.000000962857 -1872.81614229235 -0.000012000760 -1872.81614261901 -0.000000326657 -1872.81614268190 -0.000000062899 -1872.81614269039 -0.000000008487 -1872.81614269128 -0.000000000890 -1872.81614269134 -0.000000000061 -1872.81614269136 -0.000000000017 -1872.81614269 10 1.866599551337e+03 -6.845571861235e+03 1.895461835942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -100.735781 -100.735781 -100.729460 -14.060431 -14.060431 -10.059809 -10.045614 -10.045604 -9.986175 -9.949292 -9.930826 -9.930810 -9.927402 -9.927175 -9.926971 -9.214654 -9.214626 -9.208382 -7.040718 -7.040717 -7.034648 -7.027191 -7.027189 -7.025486 -7.025485 -7.020811 -7.019111 -0.982494 -0.893010 -0.843234 -0.802137 -0.798221 -0.791008 -0.750818 -0.696869 -0.692373 -0.629761 -0.618545 -0.568677 -0.564816 -0.537202 -0.499300 -0.477442 -0.453337 -0.443108 -0.423749 -0.417504 -0.415693 -0.403993 -0.395180 -0.369236 -0.352646 -0.346742 -0.335776 -0.324719 -0.302412 -0.299530 -0.298170 -0.294771 -0.290277 -0.287578 -0.265804 -0.262257 -0.247172 -0.239054 -0.114769 -0.107233 -0.068069 -0.064988 -0.058196 -0.021605 -0.014936 0.024736 0.071785 0.079379 0.112734 0.114641 0.124833 0.132538 0.146061 0.164505 0.181323 0.183667 0.185459 0.193112 0.215252 0.221263 0.254942 0.257068 0.265459 0.271458 0.289213 0.289681 0.297112 0.301331 0.319334 0.332189 0.337642 0.339817 0.348547 0.349263 0.350979 0.372076 0.378627 0.388336 0.398950 0.401634 0.405044 0.414037 0.431162 0.436670 0.465529 0.470965 0.500562 0.505499 0.518677 0.524920 0.542035 0.560855 0.572625 0.590118 0.597205 0.597611 0.610438 0.634265 0.662537 0.666656 0.685069 0.687386 0.697274 0.702066 0.709200 0.716932 0.726558 0.747767 0.778058 0.799436 0.821438 0.874066 0.880501 0.892718 0.898241 0.928636 0.952300 0.976318 1.013694 1.050671 1.102209 1.135962 1.138862 1.146249 1.177043 1.227614 1.294053 1.372424 1.413763 1.486394 5.849838 5.854333 5.868010 5.870105 5.872380 5.883506 5.885204 5.894002 5.905285 8.705627 8.851352 8.871852 22.244393 22.378177 22.432581 22.490184 22.531221 22.565294 22.630355 22.648209 22.652988 22.754739 31.468784 31.472556 217.595851 217.762750 217.788911 137.016734 137.016821 137.016784 22.044527 22.044514 15.957084 15.955119 15.956202 15.953488 15.954443 15.954039 15.955560 15.956058 15.955711 15.956369 21.398371 21.398289 21.398180 20.478693 20.478709 20.478282 20.497097 20.497136 20.498935 20.498951 20.497219 20.499078 1.855960 2.157039 2.187582 1.795417 2.823061 2.814207 2.094528 1.611336 1.885527 2.121611 2.231729 1.448664 1.586958 1.597138 1.224081 1.974947 1.200387 1.546819 1.371642 2.147204 2.147959 1.436723 1.187010 1.585099 1.638954 1.010295 1.512106 1.408574 2.102148 2.360360 2.356043 2.379275 2.393495 2.230729 2.009630 1.769488 1.153943 1.629715 1.975266 1.882513 3.040627 1.514350 1.395637 2.971368 2.910534 2.277190 1.702488 1.253126 1.050798 1.149699 1.135917 1.305670 1.534896 2.319128 1.547964 1.712107 1.495936 0.877926 1.148054 1.526853 1.567940 1.243388 1.358393 1.727027 1.452771 1.286218 1.404705 1.800343 2.100116 1.374499 2.059669 2.300014 1.649144 2.678355 1.713077 1.589721 2.525600 1.601373 1.528342 1.704551 2.255583 1.834175 2.156222 2.460762 2.490716 1.964301 3.089326 2.138319 3.750951 2.096946 2.031403 2.763444 2.534865 2.236451 2.636456 2.101081 2.976658 2.236702 2.461436 2.766842 3.224628 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74386 1.22397 0.97525 1.00929 1.10075 0.91213 1.79983 1.78560 1.80143 0.22704 0.22843 0.22745 0.89133 0.70743 0.90561 0.86253 0.61364 0.93988 0.74386 1.22397 0.97525 1.00929 1.10075 0.91213 1.79983 1.78560 1.80143 0.22704 0.22843 0.22745 0.89134 0.70742 0.90561 0.86255 0.61362 0.93988 0.74386 1.22397 0.97515 1.00949 1.10253 0.90376 1.78090 1.80444 1.80158 0.22875 0.22661 0.22758 0.64738 0.95136 0.90617 0.52366 0.94435 0.94637 1.15971 0.83034 0.88771 0.71516 0.97901 1.09683 0.86985 -0.07838 0.11349 0.27219 1.15971 0.83034 0.88771 0.71516 0.97903 1.09682 0.86985 -0.07836 0.11347 0.27219 1.17433 0.81391 0.74784 0.45107 0.87011 0.80845 0.92907 -0.14501 0.21664 -0.17289 1.17434 0.81387 0.75405 0.37269 0.93137 0.87568 0.79461 -0.14017 -0.22166 0.24418 1.17441 0.81401 0.75427 0.55185 0.92195 0.75743 0.92631 0.05862 0.23600 0.15620 1.17441 0.81401 0.75427 0.55186 0.92194 0.75743 0.92632 0.05857 0.23600 0.15626 1.17447 0.81393 0.75507 0.66670 0.88235 0.84177 0.79706 0.06709 0.08552 0.23271 1.17447 0.81393 0.75507 0.66670 0.88235 0.84177 0.79706 0.06710 0.08551 0.23271 1.17442 0.81416 0.75748 0.51758 0.91645 0.75027 0.93639 0.01130 0.23925 0.09181 1.17442 0.81416 0.75748 0.51758 0.91646 0.75027 0.93638 0.01135 0.23925 0.09175 1.17443 0.81417 0.75714 0.53615 0.94356 0.74543 0.90967 0.14246 0.23961 -0.03003 1.17438 0.81432 0.77157 0.53006 0.84075 0.88085 0.81642 0.01395 0.30460 0.21629 0.51428 0.24184 0.51428 0.24184 0.51495 0.25060 0.51495 0.25060 0.51503 0.24905 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 N N C C C C C C C C C C H H H H H 0.044533 0.044532 0.052102 0.154098 0.154098 0.306480 0.401034 -0.351056 -0.351061 -0.316671 -0.316670 -0.209112 -0.209112 -0.232575 -0.363197 0.243879 0.243879 0.234451 0.234451 0.235917 0.00000 -1.59701610e+00 -4.58835634e-05 -1.48021511e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0592 -0.0001 -0.0004 4.0592 -105.3633 -116.3994 -98.4770 0.0002 -0.0009 0.0042 1.3832 -9.6528 8.2696 0.0002 -0.0009 0.0042 -187.3276 -0.0162 -0.0145 -45.0671 -0.0069 -0.0132 -48.4910 -0.0049 -0.0053 -0.0111 -4113.2839 -1451.9026 -327.9051 -0.0360 -0.2085 -0.0607 -0.0522 -0.1680 -0.0172 -1064.7192 -733.8439 -315.3646 0.0237 -0.0717 -0.0153 0 -1872.8161427 5.881E-9 2.437E-4 1.028397,-7.176636,6.148239,0.0001682,-0.0007012,0.00315 C01 [X(C10H5Cl3N2)] -1.5970161 -0.0000459 -0.000148 @ -0.000097213 0.000053135 -0.000001532 -0.000096927 -0.000052919 -0.000000923 -0.000492465 0.000000005 0.000019950 -0.000596783 0.000060014 0.000023773 -0.000596467 -0.000059750 0.000024429 0.000189996 -0.000000460 0.000000691 -0.000778815 0.000000291 -0.000005181 0.000048775 0.000000050 -0.000063142 0.000049645 0.000001401 0.000062384 0.000858931 -0.000098006 0.000009326 0.000858679 0.000097516 0.000005923 -0.000007686 -0.000000472 0.000078782 -0.000007631 -0.000000673 -0.000079054 0.000094286 0.000000567 -0.000000226 0.000619679 -0.000000319 -0.000075003 -0.000039813 -0.000000130 0.000064675 -0.000039537 -0.000000249 -0.000064743 -0.000003948 0.000000042 0.000027479 -0.000003839 -0.000000055 -0.000027568 0.000041133 0.000000010 -0.000000038 254.47939999999988 AuxInfo=1/0/N:14,12,13,8,9,6,7,10,11,15,1,2,3,4,5/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s4s7;s2s5s7;s8;s9;s12s13;s3s4s5;s8;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000249013 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H5Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.47939999999988 0 1 AuxInfo=1/0/N:14,12,13,8,9,6,7,10,11,15,1,2,3,4,5/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s4s7;s2s5s7;s8;s9;s12s13;s3s4s5;s8;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7890.inp" -scrdir="/scratch/" chk=000249013-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 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 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| 0.000859 0.000244 0.002375 0.000683 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.652502e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.6943677058 184 416 184 65 65 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 0 254.47939999999988 AuxInfo=1/0/N:14,12,13,8,9,6,7,10,11,15,1,2,3,4,5/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s4s7;s2s5s7;s8;s9;s12s13;s3s4s5;s8;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.591030 0.000000 5.360419 5.360420 0.000000 2.687931 4.550506 2.691545 0.000000 4.550505 2.687933 2.691544 2.411384 0.000000 3.155502 3.155497 6.037401 3.825954 3.825954 0.000000 2.795661 2.795661 4.545188 2.455227 2.455228 1.492213 0.000000 3.749111 3.748362 6.860281 4.671631 4.671366 1.417746 2.522592 0.000000 3.748429 3.749158 6.860501 4.671388 4.671648 1.417749 2.522591 2.451269 0.000000 1.806541 4.064155 3.937420 1.348547 2.744971 2.572005 1.424642 3.446680 3.446361 0.000000 4.064154 1.806543 3.937419 2.744970 1.348548 2.572003 1.424641 3.446330 3.446701 2.370540 0.000000 4.710731 4.710136 8.253279 6.006724 6.006519 2.451787 3.818285 1.412191 2.826930 4.725233 4.724979 0.000000 4.710196 4.710764 8.253462 6.006538 6.006736 2.451791 3.818286 2.826933 1.412191 4.725004 4.725248 2.446593 0.000000 5.126865 5.126846 8.871394 6.576472 6.576467 2.833993 4.326206 2.449981 2.449980 5.252104 5.252097 1.414001 1.414000 0.000000 3.938204 3.938206 1.799844 1.349664 1.349665 4.237557 2.745344 5.099683 5.099618 2.286188 2.286189 6.478926 6.478876 7.071550 0.000000 3.899395 3.898132 6.573197 4.538921 4.538442 2.181391 2.734909 1.095708 3.444421 3.483121 3.482515 2.178068 3.922640 3.442493 4.911248 0.000000 3.898228 3.899491 6.573603 4.538474 4.538955 2.181393 2.734905 3.444420 1.095707 3.482559 3.483166 3.922637 2.178067 3.442490 4.911128 4.350177 0.000000 5.442798 5.441892 8.973549 6.772861 6.772540 3.442286 4.694837 2.174077 3.922261 5.536346 5.535964 1.095335 3.440488 2.180132 7.240645 2.503296 5.017968 0.000000 5.441976 5.442856 8.973847 6.772567 6.772881 3.442289 4.694836 3.922264 2.174078 5.535999 5.536370 3.440489 1.095335 2.180133 7.240564 5.017972 2.503295 4.347760 0.000000 6.074596 6.074575 9.966864 7.656010 7.656004 3.929463 5.421676 3.442421 3.442420 6.324148 6.324140 2.180191 2.180190 1.095470 8.167020 4.347052 4.347050 2.512868 2.512870 0.000000 C10H5Cl3N2 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 0 254.47939999999988 AuxInfo=1/0/N:14,12,13,8,9,6,7,10,11,15,1,2,3,4,5/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s4s7;s2s5s7;s8;s9;s12s13;s3s4s5;s8;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.7097877 0.2819812 0.2176294 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= 6328 NPrTT= 31203 LenC2= 5500 LenP2D= 17863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.13D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1872.58574778688 -1872.57289163451 0.012856152376 -1872.77847029953 -0.205578665024 -1872.76764002980 0.010830269730 -1872.80575518195 -0.038115152143 -1872.81548275125 -0.009727569302 -1872.81584044088 -0.000357689629 -1872.81590804655 -0.000067605670 -1872.81591026874 -0.000002222189 -1872.81614224669 -0.000231977955 -1872.81614265031 -0.000000403616 -1872.81614255769 0.000000092615 -1872.81614268997 -0.000000132281 -1872.81614269146 -0.000000001489 -1872.81614269162 -0.000000000157 -1872.81614269166 -0.000000000041 -1872.81614269165 0.000000000010 -1872.81614269 17 1.866599552611e+03 -6.845571926288e+03 1.895461863280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137092. IVT= 122662 IEndB= 122662 NGot= 939524096 MDV= 794552725 LenX= 794552725 LenY= 794518428 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= 17020 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148020739. 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= 17020 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= 1.23D-14 1.59D-09 XBig12= 4.18D+02 1.04D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.23D-14 1.59D-09 XBig12= 8.16D+01 2.41D+00. 60 vectors produced by pass 2 Test12= 1.23D-14 1.59D-09 XBig12= 8.08D-01 2.11D-01. 60 vectors produced by pass 3 Test12= 1.23D-14 1.59D-09 XBig12= 2.41D-03 9.01D-03. 57 vectors produced by pass 4 Test12= 1.23D-14 1.59D-09 XBig12= 1.75D-06 1.99D-04. 20 vectors produced by pass 5 Test12= 1.23D-14 1.59D-09 XBig12= 8.20D-10 3.76D-06. 3 vectors produced by pass 6 Test12= 1.23D-14 1.59D-09 XBig12= 1.59D-13 6.58D-08. 1 vectors produced by pass 7 Test12= 1.23D-14 1.59D-09 XBig12= 3.78D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 321 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.222 0.000 130.950 0.007 -0.015 96.694 391.676 0.000 268.068 0.013 -0.042 190.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT954.600S 2018-01-26T12:27:03.000+01:00 -100.73578 -100.73578 -100.72946 -14.06043 -14.06043 -10.05981 -10.04561 -10.04560 -9.98617 -9.94929 -9.93083 -9.93081 -9.92740 -9.92718 -9.92697 -9.21465 -9.21463 -9.20838 -7.04072 -7.04072 -7.03465 -7.02719 -7.02719 -7.02549 -7.02549 -7.02081 -7.01911 -0.98249 -0.89301 -0.84323 -0.80214 -0.79822 -0.79101 -0.75082 -0.69687 -0.69237 -0.62976 -0.61855 -0.56868 -0.56482 -0.53720 -0.49930 -0.47744 -0.45334 -0.44311 -0.42375 -0.41750 -0.41569 -0.40399 -0.39518 -0.36924 -0.35265 -0.34674 -0.33578 -0.32472 -0.30241 -0.29953 -0.29817 -0.29477 -0.29028 -0.28758 -0.26580 -0.26226 -0.24717 -0.23905 -0.11477 -0.10723 -0.06807 -0.06499 -0.05820 -0.02161 -0.01494 0.02474 0.07178 0.07938 0.11273 0.11464 0.12483 0.13254 0.14606 0.16451 0.18132 0.18367 0.18546 0.19311 0.21525 0.22126 0.25494 0.25707 0.26546 0.27146 0.28921 0.28968 0.29711 0.30133 0.31933 0.33219 0.33764 0.33982 0.34855 0.34926 0.35098 0.37208 0.37863 0.38834 0.39895 0.40163 0.40504 0.41404 0.43116 0.43667 0.46553 0.47097 0.50056 0.50550 0.51868 0.52492 0.54204 0.56086 0.57263 0.59012 0.59720 0.59761 0.61044 0.63427 0.66254 0.66666 0.68507 0.68739 0.69727 0.70207 0.70920 0.71693 0.72656 0.74777 0.77806 0.79944 0.82144 0.87407 0.88050 0.89272 0.89824 0.92864 0.95230 0.97632 1.01369 1.05067 1.10221 1.13596 1.13886 1.14625 1.17704 1.22761 1.29405 1.37242 1.41376 1.48639 5.84984 5.85433 5.86801 5.87011 5.87238 5.88351 5.88520 5.89400 5.90528 8.70563 8.85135 8.87185 22.24439 22.37818 22.43258 22.49018 22.53122 22.56529 22.63035 22.64821 22.65299 22.75474 31.46878 31.47256 217.59585 217.76275 217.78891 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 N N C C C C C C C C C C H H H H H 0.044533 0.044532 0.052102 0.154099 0.154097 0.306480 0.401035 -0.351056 -0.351062 -0.316671 -0.316670 -0.209112 -0.209111 -0.232575 -0.363197 0.243879 0.243879 0.234450 0.234451 0.235917 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 Cl Cl Cl N N C C C C C C C C C C 0.044533 0.044532 0.052102 0.154099 0.154097 0.306480 0.401035 -0.107176 -0.107183 -0.316671 -0.316670 0.025338 0.025339 0.003343 -0.363197 0.00000 1.59701792e+00 6.64602826e-06 1.48015473e-04 2.18222413e+02 -6.41080726e-05 1.30949976e+02 7.37327475e-03 -1.45676698e-02 9.66942479e+01 -23.0076 -6.3284 0.0012 0.0018 0.0026 1.4303 8.4800 35.3915 60.1690 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 -22.8762 35.3301 60.1661 113.2651 159.7545 177.0630 189.1259 190.1666 236.8545 257.2602 350.3716 395.9387 408.3738 436.3190 453.9876 487.4193 573.6817 574.1705 611.1527 656.2686 677.1522 701.1392 749.4382 773.9454 774.7853 790.5633 849.5337 922.2966 949.7769 975.2480 987.6867 999.7880 1028.8612 1081.0184 1153.3789 1175.8225 1189.2536 1195.7318 1218.4277 1253.5366 1312.8265 1347.8730 1371.8441 1421.7185 1430.1938 1478.8077 1526.3114 1586.0443 1611.8115 3130.0080 3135.0473 3145.4041 3156.0274 3170.1406 4.1241 12.1649 7.5442 8.6277 9.2973 16.3513 22.1469 14.6371 5.3107 12.1618 33.4994 2.8089 12.5025 8.3819 5.9546 12.7618 5.0208 12.3749 6.5944 11.2180 7.2775 1.7856 3.7492 2.8784 11.8166 12.6110 1.2466 1.3837 9.2052 1.3895 6.2856 1.3204 2.1372 1.6028 5.9946 1.0529 1.2026 5.8829 12.0788 12.5874 1.3566 5.4955 7.1700 12.2752 2.1982 2.6335 9.4401 6.0209 6.1942 1.0850 1.0882 1.0928 1.0970 1.1019 0.0013 0.0089 0.0161 0.0652 0.1398 0.3020 0.4667 0.3119 0.1755 0.4742 2.4229 0.2594 1.2285 0.9402 0.7231 1.7864 0.9736 2.4037 1.4512 2.8466 1.9661 0.5172 1.2407 1.0158 4.1793 4.6438 0.5301 0.6935 4.8924 0.7786 3.6128 0.7777 1.3329 1.1036 4.6985 0.8577 1.0021 4.9558 10.5651 11.6536 1.3776 5.8824 7.9502 14.6186 2.6492 3.3932 12.9573 8.9236 9.4812 6.2629 6.3017 6.3698 6.4380 6.5246 0.0000 0.0415 0.3841 0.2144 0.3304 0.3323 0.0177 0.0000 0.0021 0.5428 0.0535 0.0000 3.2443 0.1337 4.3771 22.7270 9.0304 0.0017 0.0789 0.8824 4.9212 41.9516 167.5409 6.5622 0.2762 124.8071 0.0000 0.4242 0.0070 0.0000 3.2845 0.0062 14.8874 8.3124 26.0585 0.0085 17.4281 110.2947 82.1914 0.5003 0.4400 366.5091 0.1478 360.0071 10.3825 36.0336 195.9424 1.2735 2.0332 1.0168 0.0027 12.7730 27.8478 18.2245 17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 0.44 0.00 0.00 -0.43 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 -0.32 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.10 0.12 0.00 -0.07 -0.12 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.11 0.12 0.00 -0.21 -0.12 0.00 -0.21 0.00 0.00 -0.28 0.00 0.00 -0.06 0.22 0.00 -0.01 -0.22 0.00 -0.01 0.22 0.00 -0.27 -0.22 0.00 -0.27 0.00 0.00 -0.39 0.14 -0.14 0.00 -0.14 -0.14 0.00 0.00 0.10 0.00 0.06 -0.02 0.00 -0.06 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.09 0.00 -0.05 -0.09 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 0.38 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.34 0.00 0.00 0.34 0.00 0.00 0.59 0.00 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.26 0.00 0.00 -0.32 -0.15 0.00 -0.17 0.15 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.17 -0.15 0.00 0.01 0.15 0.00 0.01 0.00 0.00 0.10 0.00 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