Gaussian 09 GINC-KIMIK2064 CBGUSER 000263617 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 98.08160000000001 0 1 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17900.inp" -scrdir="/scratch/" chk=000263617.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 3 5 9 6 10 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 1.4997 1.4997 1.4966 1.5305 1.5056 1.101 1.5056 1.1009 1.534 1.534 1.1226 1.0969 1.0962 1.1002 1.0962 1.0968 1.1002 1.0936 1.0986 1.0952 1.0952 1.0936 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 3 1 1 3 3 5 1 1 2 2 6 1 1 1 7 7 8 2 2 2 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 5 9 5 9 9 6 10 6 10 10 7 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 118.1162 118.1191 116.5751 119.1671 122.3232 117.1859 112.5783 116.5653 119.1778 122.3117 117.1943 112.5797 107.7151 107.7179 112.4504 111.5788 108.7072 108.7063 111.1039 110.9252 111.7141 108.4583 106.7484 107.709 110.9236 111.1065 111.7107 108.4585 107.7095 106.7503 111.3354 110.9271 111.5096 107.8086 108.2683 106.7978 111.5095 111.3341 110.9268 108.2683 106.797 107.8111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 4 4 4 4 2 2 2 3 3 3 5 5 9 9 1 1 1 3 3 3 9 9 9 1 1 1 2 2 2 10 10 10 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 9 6 10 7 8 11 7 8 11 6 10 6 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -138.0365 2.3918 138.0506 -2.3814 -155.1266 84.3848 -35.3713 -84.4286 155.0828 35.3267 -0.0068 146.686 -146.7022 -0.0093 95.0089 -144.2664 -24.0806 163.9902 -75.2852 44.9006 -47.9461 72.7786 -167.0356 144.0988 -95.1757 23.9157 75.125 -164.1494 -45.0581 -72.9387 47.7869 166.8782 -175.7916 -55.7324 63.167 -57.7641 62.295 -178.8056 62.107 -177.8338 -58.9344 -63.1015 175.8581 55.7967 178.8728 57.8323 -62.229 59.0012 -62.0393 177.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 3028 LenP2D= 10888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00317 0.00323 0.00508 0.00680 0.01941 0.02122 0.03080 0.04308 0.04620 0.04764 0.05504 0.05512 0.05583 0.05622 0.05626 0.05709 0.05774 0.05809 0.05841 0.05906 0.10734 0.11055 0.11714 0.15683 0.15912 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16020 0.16057 0.16096 0.16389 0.16734 0.17301 0.17605 0.19062 0.25730 0.26998 0.28278 0.29307 0.29557 0.31317 0.31830 0.32312 0.33543 0.33573 0.33582 0.33663 0.33726 0.33839 0.33928 0.34037 0.34121 0.34178 0.34225 0.34333 0.34401 0.34455 0.36604 RFO step: Lambda=-2.77646937D-07. 1 2 3 0.00122242 0.00000114 0.00000000 0.00000104 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.86175 2.86178 2.83148 2.89165 2.86754 2.08624 2.86767 2.08631 2.91144 2.91149 2.11808 2.08993 2.09092 2.08367 2.09099 2.08991 2.08370 2.08896 2.08763 2.08905 2.08904 2.08896 2.08767 2.02948 2.02915 2.05900 2.01354 2.17189 1.99260 1.99498 2.05937 2.01295 2.17164 1.99227 1.99548 1.89359 1.89436 1.92991 1.95737 1.89449 1.89447 1.92804 1.93716 1.94083 1.88628 1.87621 1.89327 1.93718 1.92821 1.94078 1.88602 1.89306 1.87654 1.93472 1.91799 1.93855 1.89567 1.89005 1.88556 1.93825 1.93434 1.91843 1.89021 1.88574 1.89558 -2.40299 0.04283 2.40290 -0.04349 -2.67474 1.47730 -0.59895 -1.47771 2.67433 0.59808 0.00057 2.59635 -2.59523 0.00055 1.40455 -2.78661 -0.67724 2.63964 -1.55152 0.55786 -1.04839 1.04363 -3.13018 2.79260 -1.39877 0.68352 1.55741 -2.63396 -0.55168 -1.03749 1.05432 3.13660 -3.12941 -1.03380 1.05167 -1.03718 1.05844 -3.13928 1.05579 -3.13178 -1.04631 -1.05036 3.13096 1.03542 3.14104 1.03918 -1.05636 1.04806 -1.05380 3.13384 -0.00010 -0.00014 -0.00008 -0.00006 0.00007 0.00002 0.00006 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00007 0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00006 0.00001 0.00005 0.00004 -0.00002 -0.00003 -0.00005 0.00002 0.00004 0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00006 -0.00007 -0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00053 -0.00057 -0.00022 -0.00019 0.00048 0.00004 0.00049 0.00005 0.00011 0.00006 0.00004 0.00011 0.00014 -0.00001 0.00014 0.00010 0.00001 0.00014 0.00007 0.00011 0.00011 0.00014 0.00007 0.00045 0.00018 0.00019 -0.00009 -0.00018 0.00026 -0.00008 0.00010 0.00006 -0.00009 0.00010 -0.00007 0.00013 0.00004 -0.00023 0.00009 0.00001 -0.00004 -0.00009 0.00007 -0.00041 -0.00014 0.00034 0.00025 0.00000 -0.00007 -0.00037 -0.00013 0.00025 0.00034 -0.00003 -0.00014 -0.00004 0.00011 -0.00007 0.00019 -0.00008 -0.00002 -0.00017 -0.00004 0.00018 0.00014 -0.00025 -0.00026 -0.00034 -0.00044 -0.00097 -0.00117 -0.00102 -0.00059 -0.00080 -0.00064 -0.00014 -0.00027 -0.00013 -0.00026 0.00223 0.00204 0.00213 0.00216 0.00197 0.00206 0.00223 0.00204 0.00213 -0.00138 -0.00158 -0.00144 -0.00132 -0.00153 -0.00139 -0.00124 -0.00144 -0.00130 -0.00061 -0.00059 -0.00047 -0.00042 -0.00040 -0.00028 -0.00041 -0.00039 -0.00027 0.00063 0.00074 0.00069 0.00039 0.00050 0.00045 0.00035 0.00046 0.00041 -0.00026 -0.00031 -0.00018 0.00010 -0.00003 0.00002 -0.00006 0.00003 -0.00001 -0.00005 0.00010 -0.00008 -0.00009 -0.00002 -0.00012 -0.00007 -0.00002 -0.00004 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 0.00057 0.00047 0.00021 0.00035 0.00010 -0.00053 0.00003 0.00006 0.00026 0.00023 -0.00041 -0.00002 0.00010 0.00006 0.00030 -0.00019 -0.00012 -0.00013 -0.00015 -0.00011 -0.00010 0.00005 0.00019 0.00013 -0.00012 -0.00021 -0.00004 0.00011 0.00015 0.00012 -0.00003 0.00008 -0.00014 0.00004 0.00003 0.00002 -0.00010 -0.00013 0.00013 0.00001 0.00005 0.00005 0.00038 0.00121 -0.00076 -0.00117 -0.00054 -0.00039 -0.00045 -0.00001 0.00014 0.00008 -0.00024 -0.00067 0.00059 0.00016 0.00030 0.00020 0.00023 0.00033 0.00023 0.00026 -0.00065 -0.00075 -0.00072 0.00041 0.00034 0.00032 0.00038 0.00031 0.00030 0.00092 0.00085 0.00083 -0.00017 -0.00008 -0.00010 -0.00016 -0.00007 -0.00008 -0.00052 -0.00043 -0.00045 -0.00004 0.00010 0.00004 -0.00008 0.00006 0.00000 0.00028 0.00042 0.00036 -0.00078 -0.00087 -0.00040 -0.00009 0.00046 0.00006 0.00043 0.00008 0.00010 0.00001 0.00014 0.00003 0.00006 -0.00003 0.00002 0.00003 -0.00001 0.00010 0.00001 0.00004 0.00005 0.00008 0.00001 0.00102 0.00065 0.00040 0.00026 -0.00008 -0.00028 -0.00005 0.00015 0.00032 0.00014 -0.00031 -0.00009 0.00023 0.00009 0.00007 -0.00011 -0.00011 -0.00017 -0.00023 -0.00003 -0.00051 -0.00009 0.00053 0.00038 -0.00012 -0.00028 -0.00041 -0.00001 0.00040 0.00046 -0.00006 -0.00007 -0.00018 0.00015 -0.00005 0.00022 -0.00018 -0.00015 -0.00004 -0.00002 0.00023 0.00018 0.00012 0.00096 -0.00111 -0.00161 -0.00151 -0.00157 -0.00146 -0.00059 -0.00066 -0.00055 -0.00038 -0.00094 0.00046 -0.00009 0.00253 0.00223 0.00235 0.00249 0.00220 0.00232 0.00158 0.00129 0.00141 -0.00097 -0.00124 -0.00112 -0.00094 -0.00121 -0.00109 -0.00032 -0.00060 -0.00047 -0.00078 -0.00067 -0.00056 -0.00058 -0.00047 -0.00036 -0.00093 -0.00082 -0.00071 0.00059 0.00084 0.00073 0.00031 0.00056 0.00046 0.00063 0.00088 0.00077 2.86096 2.86090 2.83108 2.89156 2.86800 2.08631 2.86810 2.08639 2.91153 2.91151 2.11822 2.08995 2.09098 2.08364 2.09102 2.08994 2.08369 2.08906 2.08763 2.08909 2.08909 2.08903 2.08768 2.03049 2.02979 2.05940 2.01381 2.17181 1.99232 1.99493 2.05952 2.01327 2.17178 1.99196 1.99539 1.89382 1.89445 1.92998 1.95726 1.89437 1.89430 1.92781 1.93713 1.94032 1.88619 1.87674 1.89365 1.93706 1.92793 1.94038 1.88601 1.89346 1.87700 1.93466 1.91793 1.93837 1.89582 1.89000 1.88578 1.93808 1.93419 1.91839 1.89018 1.88597 1.89576 -2.40287 0.04378 2.40180 -0.04509 -2.67625 1.47573 -0.60041 -1.47831 2.67367 0.59753 0.00018 2.59541 -2.59477 0.00046 1.40708 -2.78438 -0.67489 2.64214 -1.54932 0.56017 -1.04681 1.04492 -3.12877 2.79164 -1.40001 0.68240 1.55648 -2.63517 -0.55276 -1.03781 1.05373 3.13613 -3.13019 -1.03447 1.05111 -1.03776 1.05796 -3.13965 1.05486 -3.13260 -1.04703 -1.04978 3.13180 1.03616 3.14135 1.03974 -1.05591 1.04869 -1.05292 3.13462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000030 0.004881 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.527969e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 3 5 9 6 10 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 1.5144 1.5144 1.4984 1.5302 1.5174 1.104 1.5175 1.104 1.5407 1.5407 1.1208 1.1059 1.1065 1.1026 1.1065 1.1059 1.1026 1.1054 1.1047 1.1055 1.1055 1.1054 1.1047 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 3 1 1 3 3 5 1 1 2 2 6 1 1 1 7 7 8 2 2 2 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 4 4 4 4 2 2 2 3 3 3 5 5 9 9 1 1 1 3 3 3 9 9 9 1 1 1 2 2 2 10 10 10 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 9 6 10 7 8 11 7 8 11 6 10 6 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -137.6811 2.4539 137.6761 -2.4917 -153.2514 84.6432 -34.3171 -84.6667 153.228 34.2676 0.0326 148.7602 -148.6959 0.0317 80.4748 -159.661 -38.8028 151.2405 -88.8953 31.9629 -60.0683 59.7959 -179.346 160.0044 -80.1435 39.1625 89.2331 -150.9147 -31.6087 -59.444 60.4081 179.7141 -179.302 -59.2323 60.256 -59.4258 60.6439 -179.8677 60.4925 -179.4378 -59.9494 -60.1814 179.391 59.3253 179.9681 59.5406 -60.5251 60.0493 -60.3782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15983 0.83029 0.86918 0.86161 0.86309 0.93431 1.10861 0.01267 0.17895 0.34633 1.17431 0.81421 0.74607 0.51332 0.85475 0.86319 0.89395 0.08915 0.03364 0.10877 1.17431 0.81421 0.74608 0.51330 0.85338 0.86346 0.89503 0.08624 0.04251 0.10307 1.17443 0.81417 0.74052 0.53312 0.78930 0.88484 0.89685 0.01530 0.00358 0.15241 1.17421 0.81431 0.72909 0.68918 0.90445 0.91336 0.91450 0.18193 0.19733 0.20711 1.17421 0.81431 0.72909 0.68913 0.90392 0.91672 0.91164 0.18106 0.20265 0.20274 1.17423 0.81429 0.72821 0.67881 0.91173 0.88703 0.92250 0.20746 0.16027 0.22949 1.17423 0.81429 0.72822 0.67881 0.91099 0.88547 0.92482 0.20630 0.15707 0.23382 0.51645 0.26329 0.51646 0.26323 0.51429 0.31317 0.51361 0.27201 0.51275 0.27970 0.51011 0.25871 0.51275 0.27968 0.51363 0.27201 0.51009 0.25866 0.51478 0.27953 0.51068 0.25950 0.51569 0.26386 0.51569 0.26384 0.51478 0.27952 0.51069 0.25953 -0.0857 -0.0405 -1.2524 1.2560 -50.0607 -50.6207 -51.9587 -0.0234 -0.4694 -0.0844 0.8193 0.2593 -1.0787 -0.0234 -0.4694 -0.0844 1.3153 -5.3379 5.7440 -1.7616 -1.7576 2.0371 -0.1346 -1.6956 0.4361 0.0250 -983.6427 -511.1037 -137.3297 1.8689 4.4366 2.5739 5.8698 6.0266 6.6213 -263.4384 -192.5887 -111.0101 2.4185 3.1215 0.7018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514372 0.000000 1.514387 1.530194 0.000000 1.498354 2.558850 2.558601 0.000000 2.598388 1.517436 2.696382 3.822690 0.000000 2.598749 2.696267 1.517506 3.822749 3.246287 0.000000 2.466430 3.818978 3.266609 1.540667 5.053059 4.151465 0.000000 2.467138 3.267413 3.819285 1.540696 4.152300 5.054017 2.556804 0.000000 2.223655 1.103992 2.223405 2.673703 2.213681 3.577971 4.088860 3.239576 0.000000 2.223294 2.223201 1.104026 2.672712 3.578082 2.214115 3.238747 4.087937 2.433835 0.000000 2.163747 2.675642 2.675004 1.120842 4.110285 4.109675 2.174499 2.174512 2.381278 2.379470 0.000000 3.039609 2.167819 3.553759 4.016244 1.105942 4.248051 5.348458 3.919796 2.570667 4.384186 4.364812 0.000000 3.511821 2.174809 3.214564 4.692372 1.106469 3.620739 5.944632 5.097548 2.577201 3.944178 4.784355 1.790740 0.000000 2.757021 2.174535 2.861015 4.169351 1.102628 2.923834 5.158275 4.565604 3.123661 3.905952 4.662744 1.781077 1.792580 0.000000 3.512938 3.216862 2.174912 4.691831 3.625648 1.106506 5.094871 5.945940 3.945571 2.575602 4.782581 4.714321 3.666720 3.394215 0.000000 3.037530 3.552775 2.167993 4.014579 4.246129 1.105933 3.916975 5.346800 4.384347 2.573394 4.363778 5.179667 4.708807 3.854176 1.790592 0.000000 2.759441 2.859286 2.174576 4.172170 2.920378 1.102647 4.568966 5.162125 3.903902 3.123987 4.663993 3.854719 3.383525 2.255785 1.792491 1.781304 0.000000 3.439083 4.683517 4.232892 2.192723 5.964722 5.201864 1.105430 2.815863 4.757891 4.030071 2.522304 6.162171 6.841138 6.163235 6.096207 4.935495 5.666478 0.000000 2.703526 4.202229 3.696253 2.179985 5.197762 4.306240 1.104725 2.810550 4.676969 3.938692 3.095607 5.432227 6.182961 5.101029 5.353207 3.994350 4.491665 1.794984 0.000000 2.730084 3.960542 3.000162 2.195538 5.261406 3.674766 1.105479 3.519913 4.284672 2.778899 2.522044 5.760704 6.040311 5.308875 4.523774 3.247587 4.284618 1.791966 1.788487 0.000000 2.730092 3.000453 3.960361 2.195347 3.675204 5.261735 3.519767 1.105474 2.779129 4.283414 2.522457 3.249012 4.527213 4.280807 6.041905 5.758733 5.310735 3.830347 3.821545 4.367638 0.000000 3.439449 4.233043 4.683030 2.192474 5.202357 5.965039 2.816440 1.105429 4.030107 4.755824 2.521236 4.937756 6.098730 5.663059 6.840984 6.160341 6.166965 2.623876 3.175181 3.830319 1.792064 0.000000 2.705553 3.698408 4.204057 2.180349 4.308526 5.200574 2.809998 1.104750 3.940443 4.677441 3.095869 3.999810 5.356761 4.489033 6.186617 5.431207 5.107649 3.172811 2.611540 3.821800 1.788620 1.794946 0.000000 2.7615693 1.4488800 1.0451808 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= 109 109 110 110 110 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 3026 LenP2D= 10880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.742111265463 -329.823867130897 -0.081755865433 -329.979573488712 -0.155706357815 -329.978026421106 0.001547067605 -329.981394451703 -0.003368030596 -329.981447257878 -0.000052806175 -329.981449559731 -0.000002301853 -329.981380120627 0.000069439104 -329.981380174803 -0.000000054176 -329.981380173414 0.000000001389 -329.981380179600 -0.000000006186 -329.981380179742 -0.000000000142 -329.981380179764 -0.000000000022 -329.981380179764 0.000000000000 -329.981380180 14 3.284247532717e+02 -1.563658213281e+03 5.062664216373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19673390. IVT= 56216 IEndB= 56216 NGot= 402653184 MDV= 383958404 LenX= 383958404 LenY= 383945863 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37152357e-02 -1.59335279e-02 -4.92730212e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011610001 -0.000214772 -0.003452951 -0.003082073 -0.000965757 -0.000303424 -0.003041310 0.001038895 -0.000363212 -0.000908854 0.000127336 0.002921494 -0.003980225 0.001173106 0.006046853 -0.003979065 -0.000761125 0.006113427 -0.000977683 -0.000907414 0.001683633 -0.000966890 0.001019354 0.001618699 0.004738598 -0.004153018 -0.002248196 0.004764913 0.003917819 -0.002499652 -0.002089752 0.000071923 0.001663231 0.001623492 0.005731236 -0.000728626 -0.006406510 0.001821562 -0.003155882 0.000833190 -0.002265072 0.000992388 -0.006464022 -0.001913919 -0.003025558 0.001521198 -0.005795991 -0.000349984 0.000868979 0.002339367 0.000832358 0.007160383 -0.000051805 -0.003444875 -0.000885145 0.002618535 0.004184593 -0.003338950 -0.005329673 -0.003540453 -0.003268211 0.005112600 -0.003875950 0.007168751 -0.000316826 -0.003446016 -0.000900816 -0.002296364 0.004378104 0.011610001 0.003541954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -329.984712625770 -329.984736355414 -0.000023729645 -329.984735993904 0.000000361510 -329.984736473197 -0.000000479293 -329.984736479742 -0.000000006545 -329.984736480303 -0.000000000561 -329.984736480315 -0.000000000012 -329.984736480319 -0.000000000004 -329.984736480 8 3.281914369250e+02 -1.558659905450e+03 5.038921025942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19673308. IVT= 56216 IEndB= 56216 NGot= 402653184 MDV= 383958404 LenX= 383958404 LenY= 383945863 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= 6105 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 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 -13.983468 -9.922877 -9.920522 -9.920429 -9.880436 -9.880413 -9.875615 -9.875579 -0.867025 -0.714717 -0.651962 -0.642579 -0.609235 -0.554670 -0.499041 -0.491321 -0.440177 -0.403798 -0.371936 -0.370489 -0.369878 -0.349769 -0.341283 -0.337315 -0.329431 -0.321418 -0.301730 -0.296057 -0.289699 -0.249528 -0.248591 -0.177315 0.082234 0.085279 0.095864 0.099924 0.103200 0.114030 0.123627 0.134132 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1.089760 1.052050 0.802606 1.011182 1.179602 0.871310 1.065689 1.172613 1.006280 1.140941 1.335022 1.040439 0.960264 1.412090 1.219652 1.319101 1.360182 1.395907 1.513926 1.407771 1.381678 1.569181 1.299275 1.712376 1.251646 2.151813 2.589446 1.789857 1.633064 1.927962 2.678465 2.297339 2.444102 2.594116 1.925312 1.866223 2.052890 1.858137 2.178973 2.390759 2.477217 3.040356 2.913972 3.009199 2.865093 3.076423 2.843788 3.067588 2.613321 2.614750 2.633449 2.533306 2.601182 2.538044 2.574872 2.651137 2.595111 2.619337 2.628594 2.826446 2.568815 2.820582 4.115137 57.417417 57.416211 57.401482 57.380598 57.396800 57.382567 57.375599 80.072803 3.281914369250D+02 PT561.300S Tue Mar 6 11:54:05 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C H H H H H H H H H H H H H H H -0.164872 -0.091354 -0.091581 -0.004512 -0.725472 -0.725493 -0.714028 -0.714009 0.220268 0.220314 0.172545 0.214377 0.207548 0.231179 0.207569 0.214365 0.231248 0.205698 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-0.16725 0.43218 0.00808 0.49725 0.04638 -0.23630 0.09650 -0.31512 0.07610 0.27748 0.19967 0.04122 0.03524 0.05981 0.18614 -0.06666 -0.57438 -0.38399 -0.30569 -0.07410 -0.54167 -0.25205 0.24797 0.33115 0.07444 -0.30055 -0.74723 0.60017 0.44481 0.68043 1.36440 -0.06676 0.24701 -0.56701 -0.60574 0.58048 -0.42021 -0.87971 0.41451 0.01437 -0.42533 -1.54478 0.37762 0.11304 -0.18301 0.18962 -0.04257 0.29326 -0.02767 -0.08276 0.03390 -0.04941 -0.11467 0.04024 -0.02103 0.00972 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15985 0.83028 0.86791 0.88398 0.85580 0.93437 1.10210 0.01315 0.18035 0.33783 1.17434 0.81419 0.74499 0.52626 0.85343 0.86010 0.88435 0.09337 0.02284 0.10708 1.17434 0.81419 0.74497 0.52639 0.85216 0.85994 0.88571 0.09049 0.03076 0.10166 1.17444 0.81415 0.74045 0.53451 0.79334 0.88163 0.89053 0.01392 0.00700 0.15388 1.17423 0.81433 0.72741 0.69899 0.89864 0.90742 0.91166 0.18816 0.20065 0.20158 1.17423 0.81433 0.72738 0.69918 0.89790 0.91096 0.90882 0.18737 0.20564 0.19746 1.17426 0.81431 0.72686 0.68631 0.90478 0.88167 0.91966 0.20537 0.15949 0.22702 1.17426 0.81431 0.72686 0.68632 0.90397 0.88041 0.92172 0.20407 0.15677 0.23098 0.51608 0.27207 0.51607 0.27210 0.51565 0.31770 0.50937 0.27310 0.50885 0.28483 0.50993 0.26593 0.50885 0.28480 0.50935 0.27299 0.50994 0.26599 0.51014 0.28816 0.50845 0.26562 0.51152 0.27090 0.51152 0.27091 0.51014 0.28814 0.50845 0.26568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C H H H H H H H H H H H H H H H -0.165641 -0.080942 -0.080616 -0.003850 -0.723066 -0.723254 -0.699732 -0.699663 0.211852 0.211832 0.166642 0.217531 0.206325 0.224144 0.206349 0.217656 0.224071 0.201695 0.225931 0.217573 0.217574 0.201717 0.225872 0.00000 -4.81869529e-02 -1.67937354e-02 -5.28108456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1225 -0.0427 -1.3423 1.3486 -49.9504 -50.6768 -52.3532 -0.0286 -0.5827 -0.0976 1.0431 0.3167 -1.3597 -0.0286 -0.5827 -0.0976 1.3408 -5.3632 2.9009 -2.3158 -1.8012 1.2875 0.0639 -1.7836 0.0667 0.0401 -997.5527 -532.9151 -136.3868 1.9812 5.6518 2.5352 6.1528 10.3478 6.7422 -265.8049 -190.0205 -113.7323 2.5926 4.8633 0.6940 0 -329.9847365 5.765E-9 6.907E-5 0.775489,0.2354287,-1.0109177,-0.0212628,-0.4331879,-0.0725521 C01 [X(C7H15N1)] -0.048187 -0.0167937 -0.5281085 @ -0.000102378 0.000020334 -0.000343253 0.000110007 -0.000090927 0.000175698 0.000120727 0.000128272 0.000117960 -0.000106082 -0.000034787 0.000136594 -0.000121879 0.000072928 0.000078611 -0.000093578 -0.000076101 0.000088342 0.000043242 -0.000026825 0.000036027 0.000003144 0.000018700 0.000038448 0.000013015 -0.000019511 -0.000019758 -0.000004536 0.000028087 -0.000041233 0.000014852 0.000000455 -0.000036588 0.000015957 0.000009326 -0.000035306 -0.000002518 0.000006836 -0.000010511 0.000037278 -0.000040729 -0.000004029 0.000015742 -0.000001803 -0.000021488 0.000022910 -0.000012948 -0.000029880 0.000029153 0.000033858 -0.000008409 0.000017484 -0.000003435 -0.000031184 0.000003402 0.000012845 -0.000007060 -0.000009635 0.000005839 -0.000026933 -0.000014443 -0.000002320 -0.000019411 0.000008988 -0.000009864 -0.000032930 -0.000000853 -0.000018230 -0.000003706 98.08160000000001 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000263617 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18409.inp" -scrdir="/scratch/" chk=000263617-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000430 0.000081 0.009029 0.003116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908816e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 396.5916390812 110 252 110 32 32 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514372 0.000000 1.514387 1.530194 0.000000 1.498354 2.558850 2.558601 0.000000 2.598387 1.517436 2.696382 3.822690 0.000000 2.598749 2.696267 1.517506 3.822749 3.246287 0.000000 2.466430 3.818977 3.266609 1.540667 5.053059 4.151465 0.000000 2.467139 3.267413 3.819286 1.540697 4.152300 5.054018 2.556805 0.000000 2.223654 1.103991 2.223404 2.673703 2.213681 3.577970 4.088859 3.239576 0.000000 2.223294 2.223201 1.104027 2.672712 3.578083 2.214116 3.238747 4.087939 2.433835 0.000000 2.163747 2.675642 2.675004 1.120842 4.110285 4.109675 2.174499 2.174514 2.381278 2.379470 0.000000 3.039609 2.167818 3.553758 4.016243 1.105941 4.248050 5.348457 3.919796 2.570667 4.384185 4.364812 0.000000 3.511821 2.174810 3.214564 4.692372 1.106469 3.620739 5.944632 5.097548 2.577201 3.944178 4.784354 1.790739 0.000000 2.757020 2.174535 2.861015 4.169350 1.102628 2.923833 5.158274 4.565604 3.123660 3.905952 4.662744 1.781077 1.792579 0.000000 3.512938 3.216862 2.174912 4.691831 3.625648 1.106506 5.094871 5.945940 3.945571 2.575602 4.782581 4.714321 3.666721 3.394215 0.000000 3.037530 3.552774 2.167993 4.014578 4.246129 1.105933 3.916974 5.346800 4.384346 2.573394 4.363778 5.179666 4.708806 3.854175 1.790592 0.000000 2.759441 2.859285 2.174575 4.172170 2.920378 1.102647 4.568966 5.162126 3.903901 3.123987 4.663992 3.854719 3.383525 2.255784 1.792491 1.781303 0.000000 3.439083 4.683517 4.232893 2.192724 5.964722 5.201864 1.105430 2.815863 4.757891 4.030072 2.522305 6.162171 6.841138 6.163235 6.096207 4.935495 5.666478 0.000000 2.703526 4.202228 3.696253 2.179985 5.197761 4.306240 1.104725 2.810550 4.676968 3.938693 3.095607 5.432227 6.182960 5.101029 5.353207 3.994350 4.491664 1.794984 0.000000 2.730084 3.960542 3.000163 2.195538 5.261406 3.674767 1.105479 3.519913 4.284672 2.778900 2.522044 5.760704 6.040311 5.308875 4.523775 3.247588 4.284618 1.791965 1.788487 0.000000 2.730092 3.000453 3.960362 2.195347 3.675204 5.261736 3.519768 1.105474 2.779129 4.283415 2.522457 3.249012 4.527213 4.280807 6.041905 5.758733 5.310735 3.830348 3.821544 4.367639 0.000000 3.439448 4.233043 4.683030 2.192474 5.202357 5.965039 2.816441 1.105429 4.030107 4.755825 2.521237 4.937756 6.098729 5.663059 6.840984 6.160341 6.166964 2.623876 3.175180 3.830319 1.792064 0.000000 2.705553 3.698408 4.204058 2.180350 4.308525 5.200574 2.809998 1.104749 3.940443 4.677442 3.095870 3.999810 5.356760 4.489033 6.186617 5.431207 5.107649 3.172812 2.611540 3.821801 1.788621 1.794946 0.000000 C7H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7615692 1.4488801 1.0451809 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= 3081 NPrTT= 15091 LenC2= 3026 LenP2D= 10880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.756232201435 -329.833501514809 -0.077269313374 -329.982635310521 -0.149133795712 -329.980908765707 0.001726544813 -329.984568330067 -0.003659564359 -329.984639290264 -0.000070960197 -329.984641567116 -0.000002276852 -329.984723580866 -0.000082013749 -329.984723682220 -0.000000101355 -329.984723679073 0.000000003148 -329.984723688278 -0.000000009205 -329.984723688763 -0.000000000485 -329.984723688808 -0.000000000045 -329.984723688809 -0.000000000001 -329.984723689 14 3.281914734876e+02 -1.558659964733e+03 5.038921284754e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19673496. IVT= 56404 IEndB= 56404 NGot= 402653184 MDV= 383958216 LenX= 383958216 LenY= 383945675 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= 6105 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19675937. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.47D-15 1.39D-09 XBig12= 7.74D+01 3.39D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.47D-15 1.39D-09 XBig12= 6.99D+00 6.41D-01. 69 vectors produced by pass 2 Test12= 3.47D-15 1.39D-09 XBig12= 1.03D-02 1.80D-02. 69 vectors produced by pass 3 Test12= 3.47D-15 1.39D-09 XBig12= 1.81D-06 1.83D-04. 26 vectors produced by pass 4 Test12= 3.47D-15 1.39D-09 XBig12= 1.45D-10 1.57D-06. 2 vectors produced by pass 5 Test12= 3.47D-15 1.39D-09 XBig12= 2.96D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 304 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.323 -0.001 87.423 0.460 0.000 68.001 133.367 0.001 133.872 3.492 -0.001 117.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.800S Tue Mar 6 11:56:47 2018 -13.98347 -9.92288 -9.92052 -9.92043 -9.88043 -9.88041 -9.87562 -9.87558 -0.86702 -0.71472 -0.65196 -0.64258 -0.60924 -0.55467 -0.49904 -0.49132 -0.44018 -0.40380 -0.37194 -0.37049 -0.36988 -0.34977 -0.34128 -0.33731 -0.32943 -0.32142 -0.30173 -0.29606 -0.28970 -0.24953 -0.24859 -0.17731 0.08223 0.08527 0.09587 0.09992 0.10320 0.11403 0.12363 0.13413 0.14187 0.15314 0.15852 0.16234 0.17160 0.18206 0.18549 0.18782 0.19456 0.19720 0.21182 0.21277 0.23615 0.24233 0.25615 0.26612 0.26678 0.27818 0.29928 0.30396 0.32031 0.34352 0.34687 0.35345 0.36631 0.39100 0.39648 0.40418 0.42582 0.43104 0.46289 0.48091 0.50173 0.53521 0.53944 0.62461 0.65564 0.74815 0.81268 0.82627 0.85878 0.91565 0.92756 0.97326 0.97937 0.99599 1.00284 1.04229 1.07842 1.09810 1.10007 1.10752 1.11736 1.12688 1.14854 1.15430 1.22865 1.24812 1.29988 1.30564 1.42362 1.48148 22.43850 22.52337 22.59953 22.63349 22.65497 22.66161 22.66574 31.53499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C H H H H H H H H H H H H H H H -0.165643 -0.080952 -0.080575 -0.003833 -0.723099 -0.723218 -0.699745 -0.699677 0.211845 0.211837 0.166637 0.217541 0.206336 0.224154 0.206332 0.217637 0.224052 0.201695 0.225933 0.217574 0.217574 0.201716 0.225877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.165643 0.130894 0.131262 0.162805 -0.075068 -0.075196 -0.054543 -0.054509 0.00000 3.62339679e-02 1.62035530e-04 5.29307011e-01 9.43229091e+01 -1.44296048e-03 8.74228437e+01 4.59516071e-01 4.51256525e-04 6.80013087e+01 -0.0001 0.0002 0.0007 5.8131 9.3564 14.8100 74.9597 130.3828 146.5407 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.9553 130.3492 146.5371 150.5320 175.3998 205.6516 234.4492 261.5319 296.0528 306.4081 438.7530 438.8410 460.1100 512.3494 676.9465 771.0459 778.8626 876.6586 917.5094 947.5022 948.4369 1004.3226 1004.7333 1029.9097 1085.5000 1104.5528 1107.6401 1142.6304 1166.4539 1172.7530 1180.8145 1255.7493 1317.8023 1326.1354 1358.4661 1372.6065 1388.9271 1390.3462 1395.1431 1418.3282 1456.3567 1458.6531 1465.7582 1468.7549 1470.4590 1473.7696 1484.6131 1486.8186 2845.8135 2978.4229 2978.9784 2980.8530 2982.4162 3022.6880 3038.4062 3063.3720 3065.3919 3074.4541 3078.9241 3082.8445 3088.8275 3093.9218 3101.2899 2.6550 1.8287 1.2454 1.1309 2.1143 1.0273 1.7076 1.3615 2.5784 2.4920 2.9635 2.6483 2.3868 2.7125 3.1783 3.1658 2.1818 2.5238 1.1822 1.4115 1.1661 1.3027 2.1071 1.8792 1.8160 1.7852 1.6717 1.8112 2.0321 2.2559 1.9685 1.4207 1.4487 1.3875 1.2718 1.2490 1.2277 1.3543 1.2118 2.2202 1.0444 1.0474 1.0477 1.0468 1.0529 1.1153 1.0561 1.0509 1.0819 1.0366 1.0350 1.0368 1.0358 1.0835 1.0887 1.0989 1.0988 1.0999 1.0990 1.1003 1.0994 1.0987 1.0975 0.0088 0.0183 0.0158 0.0151 0.0383 0.0256 0.0553 0.0549 0.1332 0.1378 0.3361 0.3005 0.2977 0.4195 0.8581 1.1089 0.7798 1.1428 0.5863 0.7466 0.6180 0.7742 1.2533 1.1744 1.2607 1.2832 1.2084 1.3932 1.6291 1.8281 1.6171 1.3200 1.4822 1.4376 1.3829 1.3864 1.3954 1.5425 1.3896 2.6314 1.3051 1.3129 1.3262 1.3305 1.3414 1.4273 1.3715 1.3688 5.1623 5.4179 5.4116 5.4278 5.4285 5.8329 5.9217 6.0760 6.0831 6.1253 6.1385 6.1613 6.1802 6.1964 6.2195 0.1667 0.0538 0.1296 0.2006 1.8288 0.0047 0.2006 0.3010 0.6543 0.1730 5.8747 3.6429 2.3579 3.2158 4.4478 0.4822 10.2156 2.3967 2.2829 0.0060 2.3568 8.2621 6.3078 4.5759 24.3691 0.1873 4.6144 0.4705 2.7451 50.7993 10.7650 1.0805 4.4266 55.1784 0.3964 25.9898 19.5358 5.6657 18.2750 13.6130 2.3485 17.7504 0.0076 0.6418 13.6011 13.9823 12.2347 18.2612 79.2447 13.4289 59.1433 52.1678 4.4941 11.4951 47.0047 10.6415 56.9603 21.2682 60.7981 2.2437 62.4501 28.4462 46.5371 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.07 0.00 0.03 -0.02 0.05 -0.03 -0.02 -0.05 0.00 0.06 0.00 0.07 0.01 0.14 -0.07 0.01 -0.14 0.06 -0.04 0.19 -0.06 -0.04 -0.19 0.03 -0.08 0.08 -0.03 -0.08 -0.08 0.00 0.22 0.00 0.12 0.05 0.23 0.07 -0.09 0.17 0.05 0.08 0.10 -0.07 -0.09 -0.17 -0.11 0.05 -0.22 -0.06 0.08 -0.10 0.06 -0.02 0.18 0.08 -0.22 0.20 0.10 0.03 0.34 -0.10 0.03 -0.34 -0.06 -0.02 -0.18 -0.08 -0.22 -0.20 0.00 0.08 0.00 0.03 0.05 -0.01 -0.03 0.05 0.01 0.00 0.01 0.00 0.09 -0.04 -0.05 -0.08 -0.04 0.05 0.11 -0.04 -0.06 -0.11 -0.04 0.06 0.07 0.09 -0.01 -0.07 0.09 0.01 0.00 -0.04 0.00 0.26 0.10 0.18 0.25 -0.35 -0.18 -0.21 0.02 -0.18 -0.21 -0.28 0.16 -0.23 0.08 -0.13 0.16 0.01 0.15 0.11 -0.15 -0.08 0.13 0.01 -0.07 0.19 -0.01 -0.10 -0.20 -0.01 0.10 -0.11 -0.15 0.07 -0.13 0.01 0.06 -0.01 -0.04 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.01 0.00 0.08 0.05 0.01 -0.07 0.01 0.02 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