Gaussian 09 GINC-KIMIK2026 CBGUSER 000266534 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;;s3s6;s4s6;s5s7;s4;s5;s1s2s6;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14212.inp" -scrdir="/scratch/" chk=000266534.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 000266534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 23 12 7 21 22 5 8 10 9 11 7 8 12 9 13 14 15 16 17 18 19 20 1.3819 0.9949 1.2224 1.3781 1.0022 1.0198 1.4293 1.3837 1.4952 1.3855 1.4936 1.4233 1.4161 1.4508 1.4253 1.0958 1.0864 1.0987 1.0982 1.0987 1.0977 1.1005 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 21 5 5 8 4 4 9 7 7 8 3 3 6 4 4 6 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 23 21 22 22 8 10 10 9 11 11 8 12 12 6 9 9 6 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 6 6 111.4798 121.4147 121.0152 117.57 119.0929 120.6447 120.2623 120.2105 120.0543 119.7351 118.7932 120.8443 120.3624 121.3546 119.509 119.1364 121.9553 120.4186 117.626 120.8115 120.1023 119.0862 111.3655 112.3383 111.3641 106.8859 107.7255 106.8869 113.0804 111.133 111.1136 107.1119 107.115 106.9763 117.5325 113.2156 129.2519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 22 22 8 8 10 10 5 5 10 10 5 5 5 8 8 8 4 4 11 11 4 4 4 9 9 9 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 2 6 6 9 6 9 9 11 9 11 6 13 6 13 15 16 17 15 16 17 7 14 7 14 18 19 20 18 19 20 3 9 3 9 4 13 4 13 1 2 1 2 5 14 5 14 -0.0012 179.9978 179.9845 -0.0188 0.0146 -179.9887 -0.0052 -179.9953 179.9914 0.0012 0.0011 179.9999 -179.9955 0.0033 60.1551 -179.9801 -60.1149 -119.8484 0.0165 119.8816 0.005 -179.9934 179.9952 -0.0032 -179.8086 -59.3035 59.6964 0.2012 120.7063 -120.2938 179.9934 -0.0033 -0.0071 179.9962 0.0031 -179.9957 -179.9963 0.0048 179.9972 -0.004 -0.0034 179.9954 -179.9975 0.0009 -0.0008 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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= 4465 NPrTT= 22863 LenC2= 4225 LenP2D= 14828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.24D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.00850 0.01416 0.01503 0.01535 0.01572 0.01701 0.01789 0.01836 0.01928 0.01932 0.01981 0.01981 0.02049 0.02088 0.02121 0.07112 0.07158 0.07203 0.07258 0.12942 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16030 0.16211 0.22725 0.23480 0.24154 0.25000 0.25000 0.25000 0.25047 0.25883 0.32965 0.33390 0.33620 0.33652 0.33821 0.33870 0.33887 0.33940 0.34131 0.35195 0.35518 0.36898 0.39850 0.40380 0.42341 0.44119 0.46723 0.47303 0.48185 0.48665 0.49088 0.49473 0.61668 0.79752 RFO step: Lambda=-2.45309837D-05 EMin= 8.30044580D-03 1 2 3 0.00239340 0.00000353 0.00000000 0.00000258 0.00000068 0.00000068 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 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 2.66162 1.87938 2.40513 2.60893 1.92193 1.93865 2.72117 2.65021 2.86950 2.65430 2.86709 2.72389 2.69467 2.76733 2.70088 2.06788 2.07521 2.09387 2.08572 2.09381 2.08496 2.09255 2.09256 1.88216 2.10217 2.06238 2.11864 2.06209 2.11208 2.10901 2.09190 2.09939 2.09190 2.07847 2.09132 2.11339 2.12437 2.10311 2.05570 2.14261 2.09150 2.04908 2.13560 2.08075 2.06684 1.95340 1.93451 1.95311 1.87851 1.86147 1.87880 1.94603 1.94312 1.94270 1.88469 1.88470 1.85900 2.08467 1.99156 2.20696 0.00056 3.14089 -3.14127 0.00033 0.00073 -3.14086 0.00001 -3.14124 3.14125 0.00000 -0.00017 3.14153 -3.14141 0.00029 1.04534 -3.14054 -1.04305 -2.09661 0.00070 2.09818 0.00007 -3.14158 3.14133 -0.00033 -3.14006 -1.03398 1.03731 0.00187 2.10796 -2.10394 3.14146 -0.00014 -0.00007 3.14151 0.00024 -3.14146 -3.14142 0.00007 -3.14091 -0.00069 0.00075 3.14097 3.14158 0.00005 -0.00001 -3.14154 -0.00155 -0.00019 0.00009 -0.00014 -0.00056 0.00052 -0.00039 -0.00035 -0.00012 -0.00020 -0.00018 -0.00010 -0.00019 -0.00192 -0.00012 0.00004 -0.00034 -0.00027 -0.00033 -0.00027 -0.00031 -0.00023 -0.00023 -0.00042 -0.00005 -0.00019 0.00025 -0.00001 -0.00004 0.00006 0.00021 -0.00019 -0.00002 0.00019 0.00016 -0.00035 -0.00026 0.00043 -0.00017 -0.00011 0.00006 0.00005 -0.00011 -0.00001 0.00011 -0.00003 0.00018 -0.00003 -0.00008 0.00002 -0.00008 0.00013 -0.00004 -0.00004 -0.00005 -0.00005 0.00004 -0.00012 -0.00005 0.00018 -0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00008 0.00016 -0.00004 -0.00011 0.00003 -0.00005 -0.00005 -0.00010 -0.00005 -0.00005 -0.00032 -0.00014 -0.00044 -0.00010 0.00003 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00025 -0.00005 -0.00017 0.00022 0.00002 0.00005 -0.00007 0.00004 0.00004 -0.00007 0.00023 -0.00080 0.00057 -0.00062 0.00065 -0.00003 -0.00018 0.00008 0.00010 -0.00007 -0.00001 0.00008 -0.00008 -0.00002 -0.00008 0.00008 0.00005 0.00008 -0.00005 -0.00009 -0.00009 0.00008 0.00009 0.00007 -0.00012 0.00056 -0.00043 0.00004 -0.00005 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00005 0.00001 0.00002 0.00003 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00004 0.00005 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00307 -0.00033 0.00089 -0.00035 -0.00106 0.00141 -0.00097 -0.00062 -0.00014 -0.00028 -0.00027 0.00042 -0.00042 -0.00511 -0.00027 0.00013 -0.00086 -0.00073 -0.00095 -0.00072 -0.00089 -0.00063 -0.00063 -0.00315 -0.00058 -0.00179 0.00238 -0.00025 -0.00006 0.00031 0.00081 -0.00073 -0.00008 0.00081 0.00130 -0.00210 -0.00058 0.00147 -0.00089 -0.00033 0.00017 0.00016 -0.00015 -0.00036 0.00051 -0.00017 0.00100 -0.00015 -0.00035 -0.00003 -0.00036 0.00063 -0.00029 -0.00025 -0.00014 -0.00013 0.00016 -0.00081 -0.00014 0.00095 -0.00226 0.00254 0.00020 -0.00009 -0.00051 -0.00080 -0.00010 0.00009 -0.00025 -0.00006 0.00002 0.00009 0.00018 0.00025 0.00061 0.00073 0.00086 0.00045 0.00057 0.00070 -0.00008 0.00022 -0.00027 0.00002 -0.00167 -0.00161 -0.00176 -0.00148 -0.00142 -0.00157 -0.00066 -0.00038 -0.00056 -0.00028 0.00022 0.00015 0.00011 0.00005 -0.00287 0.00232 -0.00277 0.00243 0.00060 0.00031 0.00032 0.00003 -0.00314 -0.00025 0.00105 -0.00039 -0.00117 0.00145 -0.00102 -0.00067 -0.00024 -0.00034 -0.00032 0.00010 -0.00056 -0.00556 -0.00036 0.00016 -0.00086 -0.00077 -0.00098 -0.00076 -0.00093 -0.00067 -0.00067 -0.00339 -0.00063 -0.00196 0.00259 -0.00023 -0.00001 0.00024 0.00085 -0.00070 -0.00015 0.00104 0.00050 -0.00153 -0.00120 0.00212 -0.00092 -0.00051 0.00025 0.00026 -0.00023 -0.00036 0.00059 -0.00025 0.00098 -0.00023 -0.00027 0.00001 -0.00028 0.00058 -0.00038 -0.00034 -0.00005 -0.00004 0.00023 -0.00093 0.00041 0.00052 -0.00221 0.00249 0.00020 -0.00008 -0.00049 -0.00076 -0.00009 0.00009 -0.00024 -0.00006 0.00002 0.00009 0.00017 0.00024 0.00056 0.00071 0.00087 0.00041 0.00056 0.00072 -0.00008 0.00021 -0.00025 0.00003 -0.00164 -0.00157 -0.00175 -0.00146 -0.00139 -0.00157 -0.00064 -0.00037 -0.00054 -0.00027 0.00022 0.00015 0.00011 0.00005 -0.00281 0.00228 -0.00271 0.00238 0.00057 0.00029 0.00031 0.00003 2.65848 1.87913 2.40618 2.60854 1.92076 1.94010 2.72016 2.64954 2.86926 2.65396 2.86677 2.72400 2.69412 2.76177 2.70052 2.06804 2.07436 2.09310 2.08473 2.09306 2.08403 2.09188 2.09189 1.87876 2.10153 2.06042 2.12123 2.06186 2.11207 2.10925 2.09274 2.09869 2.09175 2.07951 2.09182 2.11186 2.12317 2.10523 2.05478 2.14210 2.09175 2.04934 2.13537 2.08039 2.06743 1.95315 1.93549 1.95288 1.87823 1.86149 1.87852 1.94661 1.94274 1.94236 1.88464 1.88466 1.85923 2.08373 1.99197 2.20748 -0.00165 -3.13981 -3.14108 0.00025 0.00024 3.14157 -0.00008 -3.14116 3.14102 -0.00006 -0.00015 -3.14156 -3.14125 0.00052 1.04589 -3.13983 -1.04218 -2.09621 0.00126 2.09890 0.00000 -3.14138 3.14107 -0.00030 3.14149 -1.03554 1.03556 0.00041 2.10657 -2.10551 3.14082 -0.00051 -0.00061 3.14124 0.00045 -3.14131 -3.14130 0.00012 3.13946 0.00159 -0.00196 -3.13983 -3.14103 0.00034 0.00030 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001923 0.000287 0.008836 0.002394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.319711e-05 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 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 23 12 7 21 22 5 8 10 9 11 7 8 12 9 13 14 15 16 17 18 19 20 1.4085 0.9945 1.2727 1.3806 1.017 1.0259 1.44 1.4024 1.5185 1.4046 1.5172 1.4414 1.426 1.4644 1.4292 1.0943 1.0982 1.108 1.1037 1.108 1.1033 1.1073 1.1073 -DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0019|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 7 7 21 5 5 8 4 4 9 7 7 8 3 3 6 4 4 6 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 23 21 22 22 8 10 10 9 11 11 8 12 12 6 9 9 6 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 6 6 107.8396 120.4453 118.1655 121.3892 118.149 121.0134 120.8376 119.8569 120.2859 119.8572 119.0878 119.8239 121.0882 121.7176 120.4994 117.783 122.7626 119.8339 117.4035 122.3606 119.2183 118.421 111.9213 110.8393 111.9048 107.6306 106.6546 107.6472 111.4994 111.3324 111.3084 107.9846 107.9854 106.5127 119.4426 114.1079 126.4495 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 23 23 21 21 22 22 8 8 10 10 5 5 10 10 5 5 5 8 8 8 4 4 11 11 4 4 4 9 9 9 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 12 12 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 2 6 6 9 6 9 9 11 9 11 6 13 6 13 15 16 17 15 16 17 7 14 7 14 18 19 20 18 19 20 3 9 3 9 4 13 4 13 1 2 1 2 5 14 5 0.0322 -180.0405 -179.9816 0.019 0.0416 180.0422 0.0006 -179.9799 179.9806 0.0001 -0.0097 -180.0035 -179.9897 0.0165 59.8935 -179.9395 -59.7626 -120.1271 0.0399 120.2169 0.0042 -179.9993 179.9849 -0.0187 180.0877 -59.2424 59.4334 0.1072 120.777 -120.5472 179.9923 -0.0083 -0.0043 179.9952 0.0136 -179.9924 -179.9899 0.004 180.0393 -0.0393 0.0429 -180.0358 -180.0009 0.0027 -0.0003 -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 0 154.10179999999997 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;;s3s6;s4s6;s5s7;s4;s5;s1s2s6;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.228365 0.000000 4.255368 2.752289 0.000000 4.094457 4.853924 4.212787 0.000000 4.980407 5.146356 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5.087354 6.248354 5.785669 1.518473 2.575369 3.870625 4.405221 2.540830 3.857985 0.000000 6.538647 6.671111 4.967172 2.564963 1.517199 4.371432 3.862789 3.834562 2.529154 2.987518 0.000000 1.408470 1.272742 2.897138 3.817238 4.318709 1.464407 2.514313 2.516813 3.803737 5.055255 5.835839 0.000000 2.369046 3.973275 4.619572 2.165913 3.438063 2.160359 3.449143 1.094274 3.894988 2.748163 4.726149 2.700587 0.000000 5.853247 5.048843 2.662016 3.454641 2.164418 3.450595 2.177778 3.899067 1.098156 4.737585 2.719554 4.686637 4.993143 0.000000 5.814316 6.907369 6.284110 2.188551 2.908208 4.531213 4.929175 3.282849 4.230956 1.108027 2.962309 5.745889 3.523374 4.994403 0.000000 4.724871 6.255706 6.263878 2.171724 3.488814 4.061161 4.903985 2.635673 4.633319 1.103714 4.078953 4.998914 2.377874 5.605257 1.785138 0.000000 5.815463 6.907803 6.283503 2.188325 2.907079 4.531273 4.928632 3.283159 4.229919 1.107999 2.960340 5.746290 3.524237 4.993094 1.777386 1.785304 0.000000 7.189999 6.988050 4.922343 3.487624 2.178569 4.877306 4.056660 4.616748 2.627813 4.081000 1.103313 6.316303 5.596554 2.348244 4.026405 5.164348 4.025161 0.000000 6.917525 7.222985 5.656519 2.881105 2.179539 4.888389 4.520586 4.196499 3.270222 2.941825 1.107328 6.327446 4.973006 3.497558 2.506386 4.007484 3.069389 1.788273 0.000000 6.917663 7.222048 5.654568 2.882009 2.179242 4.887741 4.519131 4.196757 3.268639 2.944117 1.107334 6.326776 4.973685 3.495370 3.074553 4.009209 2.506706 1.788287 1.774653 0.000000 5.313846 3.634510 1.017041 4.852802 4.045027 3.385961 2.088865 4.558859 2.645205 6.351922 5.046783 3.914134 5.505296 2.428616 6.772765 6.951771 6.771820 4.776710 5.768836 5.766429 0.000000 3.895300 1.905699 1.025889 4.846463 4.550993 2.642289 2.072566 4.055195 3.357266 6.344879 5.877706 2.508858 4.749815 3.682133 6.899929 6.674974 6.899736 5.909950 6.534507 6.532866 1.781488 0.000000 0.994524 2.344345 4.773932 5.167121 5.996656 3.248986 4.463093 3.764846 5.693285 6.072590 7.492646 1.957325 3.338855 6.624142 6.790681 5.665738 6.791996 8.101934 7.883903 7.884022 5.780186 4.179755 0.000000 1.5878360 0.6623307 0.4701397 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= 140 140 140 140 140 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 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= 4465 NPrTT= 22863 LenC2= 4217 LenP2D= 14762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.50D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.803632553177 -553.904689005783 -0.101056452605 -554.013354282439 -0.108665276656 -553.332655844655 0.680698437784 -554.009555100686 -0.676899256031 -554.085646890593 -0.076091789907 -554.085987272603 -0.000340382010 -554.086137942299 -0.000150669696 -554.086164285223 -0.000026342924 -554.086166158149 -0.000001872927 -554.086230554848 -0.000064396698 -554.086230631816 -0.000000076968 -554.086230691407 -0.000000059590 -554.086230785946 -0.000000094539 -554.086230793985 -0.000000008039 -554.086230794480 -0.000000000495 -554.086230794527 -0.000000000047 -554.086230794531 -0.000000000004 -554.086230795 18 5.519770953707e+02 -2.660814989610e+03 8.712376964431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29866534e-01 -3.80773706e-01 5.65834818e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003502716 0.030912153 0.000881280 0.048873496 -0.054125892 -0.002447280 0.009294765 0.001637184 -0.000158889 -0.004345653 0.001007677 0.000119755 -0.002631261 0.002729467 0.000146898 -0.003127010 0.001975482 0.000122213 0.004148589 -0.011674654 -0.000399952 0.009322883 0.005870431 -0.000068418 0.011581146 0.000476951 -0.000217765 -0.005174660 0.006969205 0.000262964 -0.010327479 -0.001991315 0.000167256 -0.030994727 0.031693743 0.001470597 -0.000877202 -0.001633820 -0.000024521 -0.001767872 -0.006576003 -0.000124475 -0.005322881 0.000142153 0.003418759 0.003282730 0.002006444 -0.000016240 -0.005468999 0.000272883 -0.003162817 0.001600797 -0.003863997 -0.000139343 -0.002920715 0.002339889 0.002690336 -0.003021408 0.002485907 -0.002444874 -0.007936128 -0.011708961 -0.000139160 0.001769891 0.006564097 0.000154691 -0.002455587 -0.005509022 -0.000091014 0.054125892 0.011721530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.093410272637 -554.093998648129 -0.000588375492 -554.093858519427 0.000140128702 -554.094025283455 -0.000166764028 -554.094032598813 -0.000007315358 -554.094056923359 -0.000024324545 -554.094056494018 0.000000429341 -554.094057146669 -0.000000652651 -554.094057187168 -0.000000040499 -554.094057218203 -0.000000031035 -554.094057220840 -0.000000002638 -554.094057220920 -0.000000000080 -554.094057220927 -0.000000000006 -554.094057220935 -0.000000000009 -554.094057221 14 5.513714606968e+02 -2.645010261405e+03 8.636760193932e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.798839 -18.755530 -14.004218 -10.026824 -9.959333 -9.920457 -9.913638 -9.904929 -9.901931 -9.900323 -9.895975 -9.889775 -1.002930 -0.920967 -0.843563 -0.772201 -0.712122 -0.685940 -0.645143 -0.611927 -0.575571 -0.550510 -0.517032 -0.478540 -0.461981 -0.439023 -0.420336 -0.392815 -0.391944 -0.382891 -0.382036 -0.378636 -0.353573 -0.342876 -0.339723 -0.330525 -0.329320 -0.311091 -0.299162 -0.266222 -0.259922 -0.227590 -0.221813 -0.174540 -0.074285 -0.018821 0.012926 0.048499 0.071220 0.085582 0.102560 0.116173 0.118892 0.126862 0.144246 0.145003 0.148724 0.161787 0.167137 0.177247 0.194989 0.197548 0.208459 0.216732 0.239419 0.239652 0.247694 0.273926 0.274458 0.278421 0.284477 0.303821 0.318068 0.325301 0.346585 0.357725 0.374263 0.376937 0.383471 0.390565 0.395590 0.410098 0.416606 0.423324 0.433374 0.439373 0.449743 0.466313 0.491844 0.493156 0.501488 0.538354 0.561058 0.561778 0.580931 0.611597 0.635284 0.666568 0.678714 0.686040 0.724326 0.731220 0.785288 0.793433 0.830986 0.843657 0.863304 0.875787 0.933458 0.961614 0.965925 0.993732 1.004677 1.030100 1.032284 1.076371 1.082723 1.124513 1.128980 1.151588 1.152682 1.198489 1.212512 1.229634 1.317833 1.366038 1.406377 1.456198 1.601153 1.732790 22.274804 22.495316 22.568067 22.621031 22.630765 22.651744 22.699526 22.723600 22.805084 31.503618 41.472474 41.555122 29.116407 29.117518 22.045976 15.957172 15.956487 15.955828 15.953439 15.955204 15.953656 15.953800 15.955788 15.956158 2.490221 2.813563 1.873660 1.549724 1.591961 1.554359 1.511420 1.551359 1.770167 1.399547 1.687205 1.317165 1.599377 1.634754 1.650757 1.872291 1.188583 1.411080 1.158841 1.385725 0.989690 1.172330 1.549694 1.819560 1.259535 1.662017 1.443499 1.947392 1.685523 2.468683 1.286653 1.511965 1.859363 1.551589 1.869787 1.578002 1.257845 1.131688 1.256922 1.039648 1.898733 1.356034 1.641426 0.985190 1.407803 1.347996 1.366817 1.636393 1.693015 0.790464 1.295004 1.323885 1.687223 1.224349 1.525475 1.333279 1.091520 1.611105 1.712013 1.484794 1.469811 1.305490 2.170205 1.927655 1.478290 1.813391 2.200609 2.185617 2.202843 2.036778 1.573917 1.991203 2.379890 1.462031 2.729171 2.239856 1.633398 1.994120 2.453905 1.683707 2.219962 1.745119 2.758144 2.607037 3.257619 2.675177 2.258844 2.735608 2.321764 2.419344 2.542253 2.615396 2.797825 2.878156 3.181539 2.671818 2.982866 2.666354 3.004739 2.901069 2.520525 2.941441 2.997195 2.932870 2.893472 2.887184 2.885344 2.554565 2.927563 2.775854 2.638328 2.671722 2.765793 2.669055 3.064547 3.431701 4.854262 5.204399 57.413242 57.407818 57.406970 57.409746 57.395156 57.395407 57.389458 57.397361 57.384258 80.071530 105.853227 105.841206 5.513714606968D+02 PT475.100S Sat Mar 3 21:30:29 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 O O N C C C C C C C C C H H H H H H H H H H H -0.453557 -0.287545 -0.690171 0.389875 0.433102 0.082920 0.348191 -0.555014 -0.671216 -0.831709 -0.829492 0.125189 0.280530 0.234805 0.221910 0.239034 0.221875 0.234284 0.229903 0.230065 0.300645 0.365982 0.380392 0.00000 -9.92046 -9.91364 -9.90493 -9.90193 -9.90032 -9.89598 -9.88978 -1.00293 -0.92097 -0.84356 -0.77220 -0.71212 -0.68594 -0.64514 -0.61193 -0.57557 -0.55051 -0.51703 -0.47854 -0.46198 -0.43902 -0.42034 -0.39282 -0.39194 -0.38289 -0.38204 -0.37864 -0.35357 -0.34288 -0.33972 -0.33053 -0.32932 -0.31109 -0.29916 -0.26622 -0.25992 -0.22759 -0.22181 -0.17454 -0.07428 -0.01882 0.01293 0.04850 0.07122 0.08558 0.10256 0.11617 0.11889 0.12686 0.14425 0.14500 0.14872 0.16179 0.16714 0.17725 0.19499 0.19755 0.20846 0.21673 0.23942 0.23965 0.24769 0.27393 0.27446 0.27842 0.28448 0.30382 0.31807 0.32530 0.34658 0.35773 0.37426 0.37694 0.38347 0.39057 0.39559 0.41010 0.41661 0.42332 0.43337 0.43937 0.44974 0.46631 0.49184 0.49316 0.50149 0.53835 0.56106 0.56178 0.58093 0.61160 0.63528 0.66657 0.67871 0.68604 0.72433 0.73122 0.78529 0.79343 0.83099 0.84366 0.86330 0.87579 0.93346 0.96161 0.96592 0.99373 1.00468 1.03010 1.03228 1.07637 1.08272 1.12451 1.12898 1.15159 1.15268 1.19849 1.21251 1.22963 1.31783 1.36604 1.40638 1.45620 1.60115 1.73279 22.27480 22.49532 22.56807 22.62103 22.63076 22.65174 22.69953 22.72360 22.80508 31.50362 41.47247 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-0.00104 0.29111 0.16512 -0.36488 -0.15091 -0.32920 0.00033 0.20206 0.03960 0.00086 0.26776 0.11772 0.01595 -0.59120 -0.00576 0.00008 -0.05628 -0.00445 0.11233 0.18462 0.02826 -0.00001 0.07165 0.09145 -0.25851 -0.07133 -0.82898 -0.00369 -0.69984 -1.39581 -0.30513 -0.08102 0.55993 -0.14193 -0.54112 -0.63103 -0.00855 0.50181 -0.19774 -0.41453 -0.54019 -0.47909 0.44966 -0.00045 -0.05438 0.09998 0.42762 0.23729 -0.16765 -0.09273 0.17430 -0.00058 -0.16256 -0.31227 -0.02166 0.06710 -0.04694 -0.02306 -0.02839 0.02386 -0.04115 -0.00838 -0.02108 0.00237 -0.01091 -0.00145 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 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 1.13236 0.85939 0.95190 0.89442 1.08501 1.08238 1.27817 0.30971 0.32846 0.52326 1.13250 0.85923 0.96664 0.87062 1.14914 1.17944 1.05576 0.32328 0.37308 0.41327 1.15906 0.83133 0.81574 0.76616 1.00689 0.96062 1.18331 0.23825 0.18897 0.53598 1.17435 0.81398 0.74820 0.40316 0.90881 0.88932 0.79692 -0.10284 -0.21846 0.21905 1.17445 0.81391 0.76029 0.40673 0.90409 0.92035 0.73654 -0.09931 -0.22229 0.19971 1.17421 0.81400 0.74276 0.43800 0.87881 0.90338 0.86848 -0.06029 -0.12926 0.26488 1.17444 0.81392 0.76777 0.34887 0.90886 0.88377 0.75958 -0.04866 -0.13020 0.17268 1.17439 0.81391 0.75183 0.58749 0.92359 0.94435 0.74139 0.12011 0.24694 0.23684 1.17430 0.81406 0.74306 0.54496 0.89611 0.92455 0.82220 0.19848 0.23778 0.28487 1.17420 0.81431 0.72218 0.73522 0.91244 0.89745 0.91871 0.21663 0.20296 0.22592 1.17419 0.81430 0.72297 0.73759 0.88020 0.93061 0.92160 0.15993 0.24557 0.22824 1.17463 0.81385 0.80183 0.24524 0.92674 0.77700 0.73602 0.13762 0.07995 0.18242 0.51337 0.21317 0.51558 0.26048 0.50865 0.26970 0.51168 0.25325 0.50866 0.26975 0.51212 0.25759 0.50714 0.26377 0.50713 0.26371 0.49608 0.20199 0.46964 0.15804 0.47323 0.14629 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 O O N C C C C C C C C C H H H H H H H H H H H -0.445058 -0.322953 -0.686318 0.367516 0.405524 0.105034 0.348969 -0.540834 -0.640368 -0.819998 -0.815200 0.124700 0.273459 0.223943 0.221652 0.235072 0.221581 0.230287 0.229087 0.229154 0.301937 0.372328 0.380486 0.00000 -7.95110293e-01 -3.58845441e-01 7.71100434e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0210 -0.9121 0.0196 2.2173 -66.1047 -59.6877 -74.5018 3.2607 -0.0246 0.3478 0.6601 7.0770 -7.7371 3.2607 -0.0246 0.3478 4.1544 -32.0425 7.4640 19.1745 24.1331 3.0291 5.4250 2.8859 0.6326 -0.2074 -1958.8039 -761.9635 -91.7086 132.6845 23.1611 2.8861 -4.7922 20.2010 -12.1444 -416.2201 -347.2419 -179.3740 -5.3042 4.3657 3.1239 0 -554.0940572 3.981E-9 3.894E-4 0.4907343,5.2616001,-5.7523344,2.4242611,-0.0183118,0.258574 C01[X(C9H11N1O2)] -0.7951103 -0.3588454 0.007711 @ -0.000272717 -0.001239978 -0.000069741 0.000152129 0.000048100 -0.000050517 -0.000407176 -0.000673647 -0.000003480 -0.000009567 -0.000241141 -0.000013513 0.000300025 0.000231238 -0.000004757 0.001566715 0.000195444 -0.000066610 -0.000148915 -0.000304934 -0.000001089 -0.000055127 -0.000023369 -0.000005906 -0.000176725 -0.000118873 0.000023791 0.000007685 0.000106715 -0.000003435 -0.000033359 -0.000080164 -0.000006735 -0.001622540 0.001127414 0.000209196 0.000010994 0.000036948 0.000000519 0.000056460 0.000341849 0.000010326 0.000176674 0.000030243 -0.000204075 -0.000273348 -0.000240982 -0.000008625 0.000177015 0.000014552 0.000194775 -0.000036124 0.000309698 -0.000001985 0.000126715 -0.000118989 -0.000160963 0.000126754 -0.000108155 0.000164037 0.000035223 0.000585025 0.000016686 0.000463345 0.000351774 -0.000011053 -0.000164139 -0.000228770 -0.000006843 154.10179999999997 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;;s3s6;s4s6;s5s7;s4;s5;s1s2s6;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000266534 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;;s3s6;s4s6;s5s7;s4;s5;s1s2s6;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25953.inp" -scrdir="/scratch/" chk=000266534-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 000266534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.001623 0.000388 0.009889 0.002812 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.428489e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.8687466859 142 332 142 44 44 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;;s3s6;s4s6;s5s7;s4;s5;s1s2s6;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316461 0.000000 4.297238 2.696558 0.000000 4.177908 4.921747 4.267196 0.000000 5.056780 5.179636 3.734948 1.439982 0.000000 2.411061 2.445197 2.464981 2.482864 2.854312 0.000000 3.745759 2.946171 1.380584 2.886764 2.482871 1.441422 0.000000 2.776758 3.712510 3.747151 1.402431 2.438402 1.425961 2.471748 0.000000 4.867228 4.369309 2.439602 2.461760 1.404594 2.457846 1.429244 2.800919 0.000000 5.087354 6.248354 5.785669 1.518473 2.575368 3.870626 4.405221 2.540830 3.857985 0.000000 6.538647 6.671110 4.967171 2.564963 1.517198 4.371432 3.862788 3.834562 2.529153 2.987517 0.000000 1.408469 1.272742 2.897138 3.817238 4.318709 1.464407 2.514314 2.516813 3.803737 5.055255 5.835838 0.000000 2.369046 3.973274 4.619572 2.165914 3.438064 2.160359 3.449143 1.094274 3.894988 2.748163 4.726148 2.700587 0.000000 5.853247 5.048843 2.662017 3.454640 2.164418 3.450594 2.177778 3.899067 1.098156 4.737584 2.719554 4.686637 4.993143 0.000000 5.814316 6.907369 6.284109 2.188551 2.908208 4.531214 4.929175 3.282849 4.230956 1.108026 2.962309 5.745889 3.523374 4.994403 0.000000 4.724871 6.255706 6.263878 2.171725 3.488814 4.061161 4.903985 2.635673 4.633319 1.103715 4.078953 4.998914 2.377875 5.605257 1.785138 0.000000 5.815464 6.907804 6.283503 2.188325 2.907079 4.531274 4.928632 3.283160 4.229919 1.107999 2.960340 5.746290 3.524238 4.993094 1.777386 1.785304 0.000000 7.189999 6.988050 4.922344 3.487624 2.178570 4.877307 4.056660 4.616748 2.627813 4.081000 1.103314 6.316304 5.596554 2.348243 4.026406 5.164349 4.025161 0.000000 6.917525 7.222985 5.656519 2.881104 2.179538 4.888389 4.520586 4.196499 3.270222 2.941825 1.107328 6.327446 4.973006 3.497557 2.506386 4.007484 3.069389 1.788273 0.000000 6.917663 7.222048 5.654568 2.882010 2.179241 4.887742 4.519131 4.196758 3.268639 2.944118 1.107334 6.326776 4.973686 3.495370 3.074554 4.009209 2.506707 1.788287 1.774653 0.000000 5.313846 3.634509 1.017042 4.852802 4.045027 3.385960 2.088865 4.558860 2.645205 6.351922 5.046783 3.914135 5.505297 2.428617 6.772765 6.951772 6.771821 4.776710 5.768836 5.766429 0.000000 3.895299 1.905698 1.025889 4.846463 4.550993 2.642288 2.072566 4.055195 3.357265 6.344879 5.877706 2.508857 4.749815 3.682133 6.899929 6.674974 6.899737 5.909950 6.534507 6.532866 1.781488 0.000000 0.994524 2.344346 4.773932 5.167121 5.996656 3.248986 4.463093 3.764847 5.693285 6.072591 7.492646 1.957325 3.338855 6.624142 6.790682 5.665738 6.791997 8.101935 7.883903 7.884022 5.780186 4.179755 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;;s3s6;s4s6;s5s7;s4;s5;s1s2s6;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5878363 0.6623308 0.4701398 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= 4465 NPrTT= 22863 LenC2= 4217 LenP2D= 14762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.50D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.821161280271 -553.915464403823 -0.094303123553 -553.994418665247 -0.078954261424 -553.311409265807 0.683009399440 -554.023999152599 -0.712589886791 -554.091213127398 -0.067213974799 -554.093658764037 -0.002445636640 -554.093999406826 -0.000340642789 -554.094041520228 -0.000042113403 -554.094042773148 -0.000001252920 -554.094071971304 -0.000029198155 -554.094071873565 0.000000097739 -554.094072147361 -0.000000273796 -554.094072195435 -0.000000048075 -554.094072215590 -0.000000020155 -554.094072216133 -0.000000000543 -554.094072216199 -0.000000000066 -554.094072216214 -0.000000000016 -554.094072216 18 5.513713627753e+02 -2.645010124241e+03 8.636759425636e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 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= 5.99D-15 1.39D-09 XBig12= 4.08D+02 1.27D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.25D+02 1.79D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 4.00D-01 1.17D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 3.12D-04 2.14D-03. 47 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 3.72D-08 3.32D-05. 7 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 2.02D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 8.16D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.736 2.100 131.184 0.002 0.003 55.204 321.476 13.690 277.307 0.009 0.003 84.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT765.500S Sat Mar 3 21:33:50 2018 -18.79884 -18.75553 -14.00422 -10.02683 -9.95933 -9.92046 -9.91364 -9.90493 -9.90193 -9.90033 -9.89598 -9.88978 -1.00293 -0.92097 -0.84356 -0.77220 -0.71212 -0.68594 -0.64514 -0.61193 -0.57557 -0.55051 -0.51703 -0.47854 -0.46198 -0.43902 -0.42034 -0.39282 -0.39195 -0.38289 -0.38204 -0.37864 -0.35357 -0.34288 -0.33972 -0.33053 -0.32932 -0.31109 -0.29916 -0.26622 -0.25992 -0.22759 -0.22181 -0.17454 -0.07429 -0.01882 0.01292 0.04850 0.07122 0.08558 0.10255 0.11617 0.11889 0.12686 0.14424 0.14500 0.14872 0.16178 0.16714 0.17724 0.19498 0.19754 0.20846 0.21673 0.23942 0.23964 0.24769 0.27391 0.27445 0.27842 0.28447 0.30382 0.31807 0.32527 0.34658 0.35772 0.37426 0.37694 0.38347 0.39056 0.39559 0.41008 0.41660 0.42329 0.43337 0.43938 0.44974 0.46630 0.49184 0.49316 0.50149 0.53835 0.56105 0.56178 0.58093 0.61160 0.63529 0.66657 0.67872 0.68604 0.72434 0.73121 0.78529 0.79343 0.83099 0.84366 0.86330 0.87579 0.93346 0.96162 0.96592 0.99373 1.00468 1.03009 1.03228 1.07637 1.08272 1.12450 1.12898 1.15159 1.15268 1.19849 1.21251 1.22963 1.31783 1.36604 1.40638 1.45620 1.60115 1.73279 22.27480 22.49531 22.56806 22.62103 22.63076 22.65174 22.69952 22.72360 22.80508 31.50362 41.47247 41.55512 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 O O N C C C C C C C C C H H H H H H H H H H H -0.445051 -0.322946 -0.686319 0.367497 0.405517 0.105041 0.348952 -0.540807 -0.640375 -0.820020 -0.815196 0.124681 0.273454 0.223946 0.221663 0.235077 0.221592 0.230287 0.229093 0.229162 0.301938 0.372327 0.380486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.064564 -0.322946 -0.012054 0.367497 0.405517 0.105041 0.348952 -0.267353 -0.416429 -0.141689 -0.126653 0.124681 0.00000 -7.90914694e-01 3.68095463e-01 3.31060380e-05 1.66736396e+02 2.10002767e+00 1.31184367e+02 2.19283522e-03 3.43883428e-03 5.52037721e+01 0.0005 0.0008 0.0010 11.6580 17.2245 21.4466 83.1733 103.6414 133.4003 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 83.1712 103.6282 133.3902 150.5797 195.9909 198.7494 243.8281 293.9269 333.6292 340.9912 353.3342 406.1911 443.6536 467.8826 468.9406 542.8463 561.2211 580.2926 612.0505 669.8969 696.1587 715.4991 729.7887 775.7868 810.2136 866.5420 921.1316 979.3762 1000.7244 1009.1979 1033.6108 1053.9740 1081.2650 1107.8305 1170.9633 1228.0688 1286.1467 1306.4588 1337.7739 1390.8766 1396.9296 1407.0805 1431.8720 1460.6481 1473.6625 1476.4715 1481.0636 1504.5078 1547.1360 1585.1424 1627.6344 1651.4311 2961.9408 2969.2629 3031.4645 3042.9390 3077.5243 3083.2264 3108.3773 3158.7093 3421.3157 3531.2433 3645.3855 4.4087 6.6194 1.0611 2.6739 1.1671 5.0141 3.3808 2.5333 3.7651 3.4759 4.6705 6.1931 2.6074 5.4109 1.1667 3.5669 1.2526 4.0464 3.5564 4.5728 4.1483 1.1608 5.7425 3.2223 3.5328 1.5189 1.3855 3.5162 1.5917 1.5546 1.4541 1.6292 1.5853 2.1953 2.2079 1.8104 1.2803 4.4875 4.0044 1.8933 1.9527 1.3183 2.8158 1.0469 1.3076 1.0456 1.2681 2.6077 3.2153 4.8101 1.6839 6.5810 1.0379 1.0377 1.0971 1.0965 1.0978 1.0985 1.0910 1.0916 1.0542 1.0640 1.0963 0.0180 0.0419 0.0111 0.0357 0.0264 0.1167 0.1184 0.1289 0.2469 0.2381 0.3435 0.6020 0.3024 0.6979 0.1512 0.6193 0.2324 0.8028 0.7849 1.2091 1.1845 0.3501 1.8020 1.1426 1.3664 0.6720 0.6926 1.9871 0.9391 0.9329 0.9153 1.0663 1.0920 1.5874 1.7837 1.6087 1.2478 4.5128 4.2223 2.1580 2.2451 1.5378 3.4014 1.3159 1.6731 1.3429 1.6389 3.4778 4.5345 7.1210 2.6284 10.5745 5.3651 5.3903 5.9401 5.9818 6.1259 6.1527 6.2109 6.4173 7.2704 7.8175 8.5837 0.2354 0.1581 0.0247 7.2477 0.4112 0.0469 0.1016 0.4481 9.6923 1.8095 1.7173 5.4037 42.5918 1.2337 113.4136 16.7082 117.5138 14.8627 31.5702 13.7869 8.6512 112.5228 3.9429 43.9545 3.8968 25.7739 5.0947 212.6804 9.5020 40.3458 20.5243 0.0023 23.1068 189.1739 50.8389 2.5644 8.0065 0.9494 160.2771 1.7177 4.5104 15.0469 0.5517 1.4033 21.4803 29.8982 2.6488 32.3566 215.9418 305.7926 62.2822 271.7524 54.0121 27.8827 31.7419 14.1022 27.5715 12.6753 24.8073 2.0950 109.4540 51.2256 48.0873 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.31 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 0.25 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 0.14 0.04 0.08 -0.26 0.00 0.00 -0.29 -0.04 -0.08 -0.26 0.00 0.00 0.35 -0.10 0.07 0.27 0.10 -0.07 0.27 0.00 0.00 -0.07 0.00 0.00 -0.19 0.00 0.00 0.33 0.00 0.00 -0.17 0.00 0.00 0.46 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.26 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.10 -0.05 -0.01 0.05 0.00 0.00 -0.01 0.05 0.00 0.05 0.00 0.00 0.16 -0.20 -0.11 0.43 0.20 0.11 0.42 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 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