Gaussian 09 GINC-KIMIK2063 CBGUSER 000210708 EM64L-G09RevD.01 20-Nov-2017 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:10,5,11,8,12,7,4,9,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s1s7;s5;s8;s9s11;s5;s5;s3;s7;s8;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23459.inp" -scrdir="/scratch/" chk=000210708.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 000210708 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 5 5 5 5 7 7 8 8 9 10 10 10 11 11 12 9 23 6 4 6 15 7 8 6 10 13 14 9 16 11 17 12 18 19 20 12 21 22 1.3746 0.9886 1.2109 1.4271 1.4224 1.0231 1.409 1.4081 1.5196 1.5237 1.1105 1.1102 1.3994 1.085 1.3945 1.0943 1.4027 1.0991 1.0952 1.0995 1.3979 1.0918 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 6 3 3 7 6 6 6 10 10 13 2 2 3 4 4 9 4 4 11 1 1 7 5 5 5 18 18 19 8 8 12 9 9 11 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 23 6 15 15 7 8 8 10 13 14 13 14 14 3 5 5 9 16 16 11 17 17 7 12 12 18 19 20 19 20 20 12 21 21 11 22 22 112.1195 126.4223 115.1704 118.4073 116.797 122.6522 120.5508 110.6623 109.9691 110.2846 109.8203 109.7902 106.218 122.0672 125.1381 112.7946 117.7636 122.9065 119.3298 119.642 120.2482 120.1098 114.8813 122.1678 122.9509 111.4392 111.4355 111.393 108.0389 106.2636 108.0437 121.4112 119.2527 119.3361 117.6815 121.4643 120.8542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 15 15 4 4 15 15 3 3 8 8 3 3 7 7 10 10 13 13 14 14 6 6 6 13 13 13 14 14 14 4 4 16 16 4 4 17 17 1 1 7 7 8 8 21 21 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 9 9 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 7 12 7 8 7 8 2 5 2 5 9 16 9 16 11 17 11 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 1 12 1 12 12 21 12 21 11 22 11 22 9 22 9 22 -179.9988 0.0016 -179.9839 0.0159 0.0239 -179.9762 0.0291 179.9034 -179.979 -0.1047 179.9992 -0.0017 -0.0007 179.9984 -179.9991 0.0019 0.0007 -179.9982 -1.891 178.2393 119.6152 -60.2546 -123.5702 56.5601 -60.1671 179.064 58.321 178.239 57.4701 -63.2729 61.8026 -58.9663 -179.7093 -179.9997 -0.0001 0.0012 -179.9992 0.0 180.0 179.9989 -0.0011 -179.9996 0.0001 0.0008 -179.9995 -0.0007 179.9996 179.9993 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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= 4117 LenP2D= 14257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.06D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00453 0.01332 0.01358 0.01383 0.01786 0.01991 0.02027 0.02028 0.02063 0.02070 0.02073 0.02091 0.02117 0.02141 0.03179 0.04200 0.05257 0.05614 0.05657 0.09330 0.12919 0.14326 0.15477 0.16000 0.16000 0.16000 0.16001 0.16003 0.16023 0.16720 0.21074 0.21981 0.22378 0.23112 0.23555 0.24315 0.24947 0.26562 0.29923 0.30217 0.32508 0.32594 0.33531 0.33757 0.34039 0.34310 0.34646 0.35452 0.35600 0.36148 0.37878 0.41008 0.41487 0.43809 0.43973 0.45210 0.45790 0.47076 0.48970 0.50368 0.52186 0.83086 RFO step: Lambda=-4.30789604D-06. 1 2 3 0.00264802 0.00000854 0.00000000 0.00000407 0.00000094 0.00000094 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 D47 D48 D49 2.66063 1.86963 2.39037 2.69168 2.64271 1.93396 2.68040 2.68794 2.90941 2.90671 2.09660 2.09641 2.66070 2.07029 2.66412 2.06028 2.67442 2.08373 2.08685 2.08326 2.66812 2.06997 2.07261 1.93194 2.25357 2.00913 2.02048 2.04044 2.14573 2.09701 1.96146 1.89587 1.90229 1.92166 1.92343 1.85587 2.15950 2.14702 1.97666 2.09040 2.12330 2.06948 2.07267 2.08625 2.12426 2.03048 2.14167 2.11103 1.93517 1.92837 1.93301 1.89706 1.87041 1.89830 2.12727 2.07558 2.08034 2.06799 2.10845 2.10674 -3.14152 0.00011 -3.13953 0.00224 0.00043 -3.14098 -0.00898 3.13650 3.13425 -0.00346 -3.14149 0.00022 -0.00007 -3.14155 3.14149 0.00023 0.00009 -3.14117 -0.05626 3.08148 2.07438 -1.07106 -2.19366 0.94408 -1.05362 3.12510 1.02050 3.11362 1.00916 -1.09545 1.07179 -1.03267 -3.13728 -3.14156 0.00000 -0.00008 3.14148 -0.00004 -3.14155 3.14122 -0.00029 -3.14157 -0.00011 0.00006 3.14152 -0.00004 -3.14150 3.14147 0.00001 -0.00010 -0.00035 -0.00020 -0.00006 0.00047 -0.00003 0.00017 0.00018 0.00007 0.00004 0.00005 -0.00003 0.00026 0.00025 0.00037 -0.00002 0.00043 0.00021 0.00015 0.00019 0.00031 0.00009 0.00027 -0.00031 0.00005 0.00001 -0.00007 -0.00016 0.00012 0.00003 0.00004 0.00000 -0.00006 -0.00003 0.00003 0.00001 0.00015 0.00038 -0.00052 0.00011 0.00000 -0.00011 0.00000 0.00009 -0.00009 -0.00010 0.00024 -0.00014 0.00002 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 0.00001 0.00003 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00013 -0.00017 0.00016 -0.00014 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00018 0.00012 -0.00018 0.00012 -0.00020 0.00010 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00024 -0.00050 -0.00064 0.00113 -0.00008 0.00012 0.00012 0.00060 0.00004 -0.00006 -0.00009 0.00014 0.00049 0.00055 -0.00006 0.00058 0.00026 0.00026 0.00030 0.00009 0.00010 0.00051 -0.00102 -0.00003 0.00079 -0.00075 0.00002 0.00027 -0.00029 0.00007 -0.00012 -0.00110 0.00027 0.00009 0.00082 0.00026 0.00124 -0.00152 0.00065 -0.00023 -0.00043 0.00000 0.00077 -0.00076 0.00007 0.00048 -0.00055 -0.00009 -0.00026 0.00010 -0.00001 0.00039 -0.00011 0.00004 -0.00009 0.00006 0.00015 -0.00014 -0.00001 -0.00002 -0.00001 -0.00007 -0.00003 -0.00031 -0.00027 0.00422 -0.00297 0.00446 -0.00273 0.00007 0.00005 0.00003 0.00001 -0.00006 -0.00003 -0.00002 0.00001 0.00233 0.00948 0.00263 0.00978 0.00295 0.01009 0.00072 0.00096 0.00121 0.00064 0.00088 0.00114 -0.00058 -0.00034 -0.00009 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00024 -0.00023 0.00010 0.00050 -0.00015 0.00002 0.00017 0.00009 -0.00040 0.00004 0.00010 0.00004 0.00025 -0.00005 -0.00002 0.00002 0.00007 0.00015 0.00001 0.00007 0.00037 0.00005 -0.00004 -0.00008 0.00009 -0.00064 0.00055 -0.00035 0.00007 0.00028 0.00006 -0.00002 0.00094 -0.00028 0.00003 -0.00077 0.00006 -0.00005 -0.00001 -0.00035 0.00031 0.00004 0.00001 -0.00026 0.00026 -0.00030 0.00013 0.00017 0.00022 0.00003 -0.00003 -0.00005 -0.00027 0.00009 -0.00012 0.00006 0.00006 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00028 0.00036 0.00001 0.00008 -0.00082 -0.00150 -0.00053 -0.00122 0.00009 0.00007 0.00002 0.00000 -0.00007 -0.00006 0.00001 0.00001 -0.00914 -0.00846 -0.00946 -0.00878 -0.00989 -0.00921 -0.00165 -0.00175 -0.00187 -0.00148 -0.00158 -0.00170 -0.00039 -0.00049 -0.00060 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00021 -0.00047 -0.00040 -0.00015 0.00098 -0.00006 0.00028 0.00021 0.00020 0.00009 0.00004 -0.00004 0.00039 0.00044 0.00053 -0.00004 0.00065 0.00041 0.00027 0.00037 0.00046 0.00016 0.00047 -0.00110 0.00006 0.00015 -0.00020 -0.00033 0.00034 -0.00001 0.00013 -0.00014 -0.00017 -0.00001 0.00012 0.00005 0.00033 0.00120 -0.00153 0.00030 0.00009 -0.00039 0.00000 0.00050 -0.00051 -0.00023 0.00061 -0.00038 0.00013 -0.00024 0.00007 -0.00005 0.00011 -0.00002 -0.00009 -0.00003 0.00012 0.00017 -0.00019 0.00002 0.00001 0.00001 0.00022 0.00032 -0.00030 -0.00020 0.00341 -0.00448 0.00393 -0.00395 0.00016 0.00012 0.00005 0.00001 -0.00013 -0.00009 -0.00002 0.00002 -0.00681 0.00101 -0.00683 0.00099 -0.00694 0.00088 -0.00093 -0.00079 -0.00066 -0.00083 -0.00070 -0.00056 -0.00096 -0.00083 -0.00069 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 0.00002 -0.00006 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 2.66042 1.86916 2.38997 2.69154 2.64368 1.93390 2.68068 2.68815 2.90961 2.90679 2.09664 2.09637 2.66109 2.07073 2.66465 2.06024 2.67507 2.08414 2.08712 2.08363 2.66858 2.07013 2.07308 1.93084 2.25363 2.00928 2.02028 2.04011 2.14607 2.09701 1.96159 1.89573 1.90212 1.92165 1.92356 1.85592 2.15983 2.14822 1.97513 2.09070 2.12339 2.06910 2.07268 2.08675 2.12375 2.03025 2.14228 2.11065 1.93530 1.92814 1.93308 1.89700 1.87053 1.89828 2.12718 2.07555 2.08045 2.06816 2.10826 2.10676 -3.14152 0.00012 -3.13932 0.00257 0.00013 -3.14117 -0.00557 3.13202 3.13818 -0.00741 -3.14133 0.00034 -0.00002 -3.14154 3.14136 0.00014 0.00007 -3.14115 -0.06307 3.08249 2.06755 -1.07007 -2.20060 0.94496 -1.05455 3.12431 1.01984 3.11279 1.00846 -1.09601 1.07083 -1.03350 -3.13797 3.14158 -0.00005 -0.00008 3.14147 -0.00005 -3.14153 3.14116 -0.00031 -3.14156 -0.00010 0.00007 3.14154 -0.00002 -3.14148 3.14146 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000522 0.000141 0.009242 0.002652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.390363e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 5 5 5 5 7 7 8 8 9 10 10 10 11 11 12 9 23 6 4 6 15 7 8 6 10 13 14 9 16 11 17 12 18 19 20 12 21 22 1.4079 0.9894 1.2649 1.4244 1.3985 1.0234 1.4184 1.4224 1.5396 1.5382 1.1095 1.1094 1.408 1.0956 1.4098 1.0903 1.4152 1.1027 1.1043 1.1024 1.4119 1.0954 1.0968 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003 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 9 4 4 6 3 3 7 6 6 6 10 10 13 2 2 3 4 4 9 4 4 11 1 1 7 5 5 5 18 18 19 8 8 12 9 9 11 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 23 6 15 15 7 8 8 10 13 14 13 14 14 3 5 5 9 16 16 11 17 17 7 12 12 18 19 20 19 20 20 12 21 21 11 22 22 110.6918 129.1203 115.1149 115.7648 116.9087 122.9413 120.15 112.3836 108.6254 108.9929 110.1028 110.2046 106.3337 123.7301 123.0155 113.254 119.771 121.6564 118.5726 118.7555 119.5333 121.7112 116.3381 122.7089 120.9531 110.8769 110.4877 110.7531 108.6934 107.1669 108.7649 121.8834 118.922 119.1945 118.4871 120.8054 120.7075 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 23 23 6 6 15 15 4 4 15 15 3 3 8 8 3 3 7 7 10 10 13 13 14 14 6 6 6 13 13 13 14 14 14 4 4 16 16 4 4 17 17 1 1 7 7 8 8 21 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 9 9 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 7 12 7 8 7 8 2 5 2 5 9 16 9 16 11 17 11 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 1 12 1 12 12 21 12 21 11 22 11 22 9 22 9 -179.9959 0.0061 -179.882 0.1285 0.0249 -179.9646 -0.5144 179.7082 179.5793 -0.1981 -179.9939 0.0126 -0.0041 -179.9976 179.9943 0.0133 0.0052 -179.9759 -3.2235 176.5557 118.8534 -61.3674 -125.6877 54.0916 -60.3679 179.0553 58.4702 178.3973 57.8205 -62.7645 61.409 -59.1678 -179.7529 180.0017 -0.0002 -0.0045 179.9935 -0.002 -179.9973 179.9786 -0.0167 -179.9988 -0.0061 0.0033 179.996 -0.0022 -179.9949 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,5,11,8,12,7,4,9,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s1s7;s5;s8;s9s11;s5;s5;s3;s7;s8;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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1.407943 5.387377 3.720360 2.444901 6.168753 4.982162 1.407982 2.831950 0.000000 8.615155 2.838523 3.806664 5.095456 1.538163 2.557322 6.228119 5.554779 7.506514 0.000000 3.742093 4.285542 3.765343 2.437232 5.982407 4.486240 2.813042 1.409790 2.429508 6.963123 0.000000 2.477635 5.363345 4.263116 2.840233 6.674404 5.290885 2.456642 2.466519 1.415242 7.842620 1.411908 0.000000 7.191966 3.159010 2.728514 4.095637 1.109472 2.166185 4.910859 4.976552 6.269590 2.184027 6.317622 6.890667 0.000000 7.123559 3.198572 2.680731 4.057995 1.109374 2.170894 4.848389 4.969625 6.215641 2.185257 6.306537 6.858690 1.775930 0.000000 4.780233 3.221164 1.023408 2.076927 2.500217 2.060891 2.523439 3.380021 3.928198 4.015292 4.514157 4.756809 2.534072 2.443482 0.000000 2.574113 4.920013 2.659525 2.200726 4.804829 4.054607 1.095551 3.465348 2.158271 6.300772 3.908246 3.436433 4.748435 4.663747 2.311413 0.000000 5.328150 2.207420 2.745476 2.177317 4.324483 2.791870 3.445566 1.090251 3.922129 5.018175 2.189062 3.459315 4.827504 4.844208 3.749777 4.364694 0.000000 8.844857 2.824138 4.106366 5.277915 2.188755 2.824006 6.473694 5.579126 7.685974 1.102664 6.957057 7.913742 3.104894 2.544513 4.438026 6.639078 4.951696 0.000000 9.374225 3.931964 4.628721 5.991184 2.185065 3.513770 7.015777 6.573794 8.348070 1.104314 7.983285 8.791787 2.515018 2.525099 4.639076 6.949952 6.093490 1.793300 0.000000 8.889217 2.758748 4.127157 5.293405 2.187001 2.807146 6.509647 5.567581 7.716939 1.102414 6.949094 7.925638 2.549870 3.104548 4.482793 6.691252 4.915325 1.774475 1.793899 0.000000 4.637973 4.720228 4.657459 3.427792 6.701696 5.167721 3.908425 2.163571 3.422188 7.519022 1.095383 2.168437 7.095074 7.098084 5.487440 5.003603 2.512810 7.429901 8.582432 7.407297 0.000000 2.748471 6.379557 5.359794 3.937006 7.768798 6.372166 3.452005 3.458322 2.189904 8.918364 2.185853 1.096778 7.978611 7.947824 5.833115 4.339843 4.365569 8.964095 9.878832 8.975091 2.506320 0.000000 0.989365 7.370863 5.644917 4.425905 8.065393 6.948206 3.234109 4.712020 1.986337 9.449408 3.933668 2.536193 8.091949 8.029746 5.700542 3.546952 5.790642 9.639223 10.249756 9.679106 4.659462 2.385069 0.000000 2.6213568 0.4142787 0.3593889 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= 138 138 138 138 138 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 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= 4109 LenP2D= 14177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.50D-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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.769219966252 -553.743351866521 0.025868099732 -553.959318505087 -0.215966638566 -553.975257260472 -0.015938755385 -554.053357977689 -0.078100717217 -554.057394937180 -0.004036959491 -554.057776051633 -0.000381114453 -554.057846966079 -0.000070914446 -554.057851095217 -0.000004129138 -554.057903066123 -0.000051970906 -554.057902984588 0.000000081535 -554.057903218059 -0.000000233470 -554.057903228004 -0.000000009945 -554.057903241503 -0.000000013499 -554.057903242457 -0.000000000954 -554.057903242472 -0.000000000015 -554.057903242476 -0.000000000004 -554.057903242 17 5.518670698851e+02 -2.608941935798e+03 8.452252528970e+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= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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. 3.22830469e-01 -8.37737925e-01 1.26480424e-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 0.022489917 -0.017129382 0.000082171 -0.012173172 0.073559890 -0.000183309 -0.002903573 0.006593601 0.000069336 -0.012974286 -0.011757827 -0.000086539 -0.006339358 -0.007496098 -0.000228407 0.025238185 -0.076141088 0.000176560 -0.002007064 0.009573670 -0.000015092 -0.012520082 0.014209940 -0.000052666 -0.002419967 -0.001141367 0.000000977 -0.006763736 0.005151739 -0.000074915 0.003965312 0.008588079 0.000004346 -0.002304379 0.000831620 -0.000009869 0.001758209 0.000859041 0.000827117 0.001987209 0.000833040 -0.000814797 -0.002987223 0.000837645 0.000028366 -0.000625573 -0.006350211 0.000004005 0.002730508 -0.003680438 0.000007038 0.000627690 0.001100625 0.002866242 -0.004258227 -0.004495905 -0.000092048 0.000669584 0.001080125 -0.002523075 -0.000185982 0.002554202 -0.000003453 0.009634621 0.002476527 0.000019696 -0.000638614 -0.000057428 -0.000001685 0.076141088 0.014305381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.065657369716 -554.065777820901 -0.000120451185 -554.065765802997 0.000012017904 -554.065779156513 -0.000013353516 -554.065811848872 -0.000032692359 -554.065811762345 0.000000086528 -554.065811954838 -0.000000192493 -554.065811963212 -0.000000008374 -554.065811970425 -0.000000007214 -554.065811971187 -0.000000000761 -554.065811971215 -0.000000000028 -554.065811971213 0.000000000002 -554.065811971 12 5.513637495133e+02 -2.593458520373e+03 8.377341342926e+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= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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 -18.795346 -18.740784 -14.045010 -10.008249 -9.972473 -9.959335 -9.915888 -9.910498 -9.908106 -9.907918 -9.895331 -9.886120 -0.972612 -0.953729 -0.865865 -0.773574 -0.712836 -0.682694 -0.672478 -0.604755 -0.566997 -0.559814 -0.525920 -0.501846 -0.450334 -0.448267 -0.429411 -0.422392 -0.408187 -0.385777 -0.371528 -0.360815 -0.349620 -0.339725 -0.337852 -0.330625 -0.318399 -0.310227 -0.300792 -0.295450 -0.263346 -0.207558 -0.206465 -0.193656 -0.052510 -0.031524 -0.001838 0.029319 0.044884 0.085153 0.088548 0.105729 0.117055 0.134988 0.145036 0.155155 0.158149 0.164241 0.167247 0.178509 0.185562 0.189918 0.199281 0.205834 0.225976 0.246150 0.262810 0.274552 0.275661 0.283543 0.296401 0.302271 0.302994 0.323735 0.325751 0.332784 0.340725 0.355871 0.366062 0.366914 0.380177 0.391329 0.404203 0.405361 0.417794 0.421363 0.443150 0.456226 0.460842 0.476334 0.504817 0.511445 0.521336 0.551761 0.576349 0.615293 0.626383 0.641685 0.666394 0.692340 0.696468 0.701066 0.723346 0.781627 0.809837 0.822822 0.835992 0.888100 0.890165 0.917136 0.921606 0.955439 0.971660 1.001549 1.026936 1.042974 1.063026 1.065707 1.087953 1.104438 1.122584 1.170709 1.177551 1.289498 1.292516 1.376353 1.417665 1.467138 1.691604 1.717797 22.273124 22.424461 22.531337 22.561206 22.572032 22.637414 22.646569 22.685944 22.769244 31.498238 41.515221 41.549771 29.117026 29.117301 22.044592 15.958347 15.957368 15.957413 15.956751 15.955872 15.953499 15.955072 15.954524 15.957523 2.580389 2.461116 2.105214 1.604062 1.489809 1.619753 1.735342 1.563378 1.539604 1.508077 1.758903 1.502159 1.514075 1.208262 1.575503 0.983124 1.533460 1.262419 1.166705 1.969796 1.424061 1.529911 1.604341 1.408993 1.369682 1.214413 1.898233 1.566628 1.527757 1.600615 2.375507 1.595295 1.751989 1.581908 1.937922 1.470411 1.270131 1.502535 1.116169 1.793298 1.195408 1.397075 1.870645 1.432353 1.436940 1.203978 1.233454 1.669339 1.456860 1.030053 1.264365 1.808833 1.051209 1.498190 1.251841 1.549106 1.609519 1.392502 1.347790 1.345206 1.686674 1.219933 1.627417 1.365543 1.840029 1.970021 2.044752 1.419592 2.108613 1.794787 1.497616 2.194540 1.960052 2.220591 1.885037 2.594409 1.455587 1.465787 2.312505 2.609410 2.692158 2.369116 2.199132 3.293444 2.130443 1.995312 2.379473 2.467689 2.628133 2.672657 2.397499 2.645143 2.627846 2.783931 2.974754 2.910239 2.936683 2.793298 2.928011 2.899966 2.936535 2.819687 2.883741 2.931510 2.662927 2.707190 2.636685 2.629933 2.676842 2.580031 2.666440 2.716172 2.684565 2.991857 3.469603 3.222306 5.074582 5.058761 57.409565 57.406855 57.405239 57.407579 57.403048 57.393919 57.377947 57.397737 57.382240 80.072078 105.845658 105.845686 5.513637495133D+02 PT613.400S 2017-11-20T18:55:29.000+01:00 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 -0.438762 -0.213618 -0.485596 0.521551 -0.533432 0.242686 -0.605829 -0.382285 0.368301 -0.669474 -0.173880 -0.458490 0.234902 0.232905 0.304985 0.254032 0.308171 0.232392 0.215611 0.235003 0.226720 0.228784 0.355322 0.00000 -9.95934 -9.91589 -9.91050 -9.90811 -9.90792 -9.89533 -9.88612 -0.97261 -0.95373 -0.86587 -0.77357 -0.71284 -0.68269 -0.67248 -0.60476 -0.56700 -0.55981 -0.52592 -0.50185 -0.45033 -0.44827 -0.42941 -0.42239 -0.40819 -0.38578 -0.37153 -0.36082 -0.34962 -0.33972 -0.33785 -0.33063 -0.31840 -0.31023 -0.30079 -0.29545 -0.26335 -0.20756 -0.20647 -0.19366 -0.05251 -0.03152 -0.00184 0.02932 0.04488 0.08515 0.08855 0.10573 0.11705 0.13499 0.14504 0.15515 0.15815 0.16424 0.16725 0.17851 0.18556 0.18992 0.19928 0.20583 0.22598 0.24615 0.26281 0.27455 0.27566 0.28354 0.29640 0.30227 0.30299 0.32373 0.32575 0.33278 0.34073 0.35587 0.36606 0.36691 0.38018 0.39133 0.40420 0.40536 0.41779 0.42136 0.44315 0.45623 0.46084 0.47633 0.50482 0.51145 0.52134 0.55176 0.57635 0.61529 0.62638 0.64168 0.66639 0.69234 0.69647 0.70107 0.72335 0.78163 0.80984 0.82282 0.83599 0.88810 0.89016 0.91714 0.92161 0.95544 0.97166 1.00155 1.02694 1.04297 1.06303 1.06571 1.08795 1.10444 1.12258 1.17071 1.17755 1.28950 1.29252 1.37635 1.41766 1.46714 1.69160 1.71780 22.27312 22.42446 22.53134 22.56121 22.57203 22.63741 22.64657 22.68594 22.76924 31.49824 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0.31520 -0.00401 0.62469 -0.10472 -0.02770 -0.20226 -0.19540 0.39460 0.02105 -0.31501 0.15810 -0.00807 -0.09264 -0.00200 -0.01157 -0.00356 -0.35344 -0.04930 0.31007 -0.16426 0.00323 -0.01623 0.25120 -0.22587 -0.10967 0.24222 -0.04542 -0.01278 -0.34563 0.25347 0.05830 -0.12823 -0.01107 -0.02629 -0.09892 -0.02709 -0.00568 -0.20237 0.01103 -0.66372 -0.10808 0.04319 -1.14820 0.48109 -0.65709 -1.05540 0.14349 0.57984 0.52640 -0.31928 -0.10682 -0.48691 -0.55314 0.55855 0.02611 -0.03363 0.01327 -0.18467 -0.45903 0.02470 -0.12335 -0.02629 -0.45598 0.05052 0.04701 0.08034 -0.12940 0.31266 -0.00530 -0.00413 0.05314 0.01329 -0.00517 0.01103 -0.00385 -0.05992 -0.00701 0.00020 -0.00764 -0.00038 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 1.13231 0.85945 0.94813 0.90003 0.98156 1.15346 1.31908 0.20337 0.41214 0.53500 1.13252 0.85919 0.97326 0.86340 1.32115 1.04129 1.01629 0.44343 0.21633 0.38663 1.15915 0.83110 0.82335 0.75399 0.97007 0.98313 1.16625 0.10087 0.18109 0.48792 1.17442 0.81411 0.76813 0.29573 0.82388 0.94030 0.79968 -0.11296 -0.22813 0.20144 1.17426 0.81421 0.72344 0.65434 0.86572 0.88981 0.92186 0.10428 0.18178 0.19807 1.17458 0.81413 0.79124 0.26488 0.87134 0.87038 0.72440 0.06668 0.03074 0.16489 1.17425 0.81412 0.74039 0.56271 0.89885 0.92649 0.83153 0.16902 0.19352 0.27339 1.17432 0.81413 0.74832 0.55543 0.94696 0.90322 0.78496 0.09775 0.11832 0.24309 1.17448 0.81403 0.77778 0.30321 0.84785 0.87113 0.80488 -0.06859 -0.07005 0.19663 1.17424 0.81439 0.72576 0.68096 0.85911 0.91264 0.93654 0.14251 0.16666 0.24301 1.17442 0.81411 0.75684 0.52460 0.91418 0.94044 0.74602 -0.06339 0.11808 0.24437 1.17431 0.81419 0.74298 0.53757 0.92824 0.89157 0.82026 0.18229 0.05152 0.28359 0.50851 0.25756 0.50912 0.26200 0.49814 0.19124 0.51113 0.24422 0.50535 0.18538 0.50902 0.25957 0.51095 0.27985 0.50862 0.25551 0.51556 0.25877 0.51304 0.26523 0.48436 0.16017 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 -0.444510 -0.253490 -0.456911 0.523390 -0.527778 0.226735 -0.584290 -0.386482 0.348653 -0.655821 -0.169670 -0.426521 0.233925 0.228879 0.310613 0.244653 0.309269 0.231413 0.209203 0.235868 0.225666 0.221735 0.355468 0.00000 4.81465508e-01 -9.05482577e-01 1.48606622e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2238 -2.3015 0.0038 2.6066 -56.4123 -69.9856 -74.4938 13.4058 0.0652 0.0577 10.5516 -3.0217 -7.5299 13.4058 0.0652 0.0577 98.1541 4.7584 0.1872 3.8982 -5.2973 0.2944 -2.3740 -1.6073 -0.0462 -0.2010 -2683.0318 -535.8280 -89.8770 37.4316 2.1398 24.8656 1.1363 -1.7377 2.1331 -676.5702 -571.3318 -116.5066 1.4113 -0.8293 -16.9936 0 -554.065812 5.053E-9 2.475E-4 7.8448822,-2.246574,-5.5983082,9.9668604,0.0484646,0.0428982 C01 [X(C9H11N1O2)] 0.4814655 -0.9054826 0.0014861 @ 0.000148474 -0.000104337 0.000000921 0.000121456 -0.000191584 -0.000424301 0.000457873 -0.000491907 -0.000139853 -0.000232989 0.000010177 -0.000058577 0.000101927 -0.000308106 -0.000240141 -0.000570729 0.000858298 0.000954345 -0.000185053 0.000119634 -0.000002140 -0.000377260 -0.000051176 -0.000008502 0.000617745 -0.000353608 0.000017047 0.000105566 -0.000040592 -0.000006678 0.000119026 0.000316239 -0.000003966 -0.000140239 0.000150608 -0.000001393 -0.000033046 -0.000004393 -0.000053556 0.000072259 0.000020932 -0.000033271 -0.000041530 0.000033012 -0.000029924 0.000013096 -0.000252249 -0.000004678 0.000076390 0.000052355 0.000008619 -0.000028922 0.000097639 0.000191522 -0.000083137 -0.000121649 -0.000012260 -0.000013013 0.000119536 -0.000150893 0.000005903 0.000083854 -0.000000322 0.000258515 0.000067685 0.000000285 -0.000392310 -0.000010369 -0.000002283 154.10179999999997 AuxInfo=1/0/N:10,5,11,8,12,7,4,9,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s1s7;s5;s8;s9s11;s5;s5;s3;s7;s8;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000210708 EM64L-G09RevD.01 20-Nov-2017 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:10,5,11,8,12,7,4,9,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s1s7;s5;s8;s9s11;s5;s5;s3;s7;s8;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23902.inp" -scrdir="/scratch/" chk=000210708-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 000210708 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| 0.000954 0.000247 0.096235 0.033730 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.250662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.2948012459 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:10,5,11,8,12,7,4,9,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s1s7;s5;s8;s9s11;s5;s5;s3;s7;s8;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.696662 0.000000 4.813219 2.349525 0.000000 3.702129 3.000048 1.424377 0.000000 7.193441 2.468321 2.454815 3.845435 0.000000 6.159541 1.264929 1.398459 2.549149 1.539591 0.000000 2.392432 4.392834 2.422689 1.418406 4.831342 3.770428 0.000000 4.238357 2.922165 2.501100 1.422399 4.591790 3.082127 2.462067 0.000000 1.407943 5.387377 3.720360 2.444900 6.168752 4.982162 1.407982 2.831950 0.000000 8.615154 2.838522 3.806663 5.095456 1.538163 2.557321 6.228119 5.554779 7.506513 0.000000 3.742093 4.285543 3.765344 2.437232 5.982407 4.486241 2.813042 1.409790 2.429509 6.963123 0.000000 2.477635 5.363346 4.263117 2.840233 6.674404 5.290886 2.456643 2.466519 1.415243 7.842620 1.411907 0.000000 7.191966 3.159010 2.728513 4.095636 1.109472 2.166184 4.910858 4.976552 6.269589 2.184027 6.317622 6.890667 0.000000 7.123558 3.198572 2.680731 4.057995 1.109374 2.170894 4.848388 4.969625 6.215640 2.185257 6.306537 6.858690 1.775930 0.000000 4.780232 3.221164 1.023408 2.076926 2.500218 2.060891 2.523438 3.380021 3.928197 4.015292 4.514157 4.756809 2.534072 2.443482 0.000000 2.574113 4.920014 2.659525 2.200726 4.804829 4.054607 1.095551 3.465348 2.158270 6.300772 3.908246 3.436433 4.748434 4.663747 2.311413 0.000000 5.328150 2.207420 2.745477 2.177317 4.324484 2.791870 3.445566 1.090251 3.922129 5.018175 2.189063 3.459314 4.827503 4.844208 3.749777 4.364694 0.000000 8.844857 2.824137 4.106365 5.277915 2.188755 2.824006 6.473693 5.579126 7.685974 1.102664 6.957057 7.913741 3.104894 2.544513 4.438026 6.639078 4.951695 0.000000 9.374225 3.931964 4.628721 5.991184 2.185065 3.513770 7.015777 6.573794 8.348070 1.104315 7.983285 8.791787 2.515019 2.525100 4.639076 6.949952 6.093490 1.793301 0.000000 8.889217 2.758747 4.127156 5.293405 2.187001 2.807145 6.509647 5.567580 7.716938 1.102414 6.949094 7.925638 2.549870 3.104548 4.482794 6.691252 4.915325 1.774475 1.793899 0.000000 4.637973 4.720228 4.657459 3.427792 6.701696 5.167722 3.908424 2.163570 3.422189 7.519021 1.095383 2.168436 7.095073 7.098084 5.487440 5.003603 2.512810 7.429901 8.582432 7.407296 0.000000 2.748471 6.379557 5.359794 3.937006 7.768798 6.372166 3.452004 3.458321 2.189904 8.918363 2.185853 1.096778 7.978610 7.947824 5.833114 4.339842 4.365568 8.964094 9.878832 8.975091 2.506320 0.000000 0.989366 7.370864 5.644918 4.425905 8.065393 6.948207 3.234110 4.712020 1.986337 9.449408 3.933668 2.536193 8.091949 8.029746 5.700542 3.546952 5.790642 9.639223 10.249757 9.679106 4.659462 2.385069 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:10,5,11,8,12,7,4,9,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3CC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s1s7;s5;s8;s9s11;s5;s5;s3;s7;s8;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6213562 0.4142787 0.3593889 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= 4109 LenP2D= 14177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.50D-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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.779516646354 -553.694212848747 0.085303797607 -553.955764222806 -0.261551374059 -553.973130341930 -0.017366119124 -554.055184080793 -0.082053738863 -554.065048348526 -0.009864267732 -554.065671681684 -0.000623333159 -554.065781845515 -0.000110163831 -554.065788534241 -0.000006688726 -554.065816077642 -0.000027543401 -554.065815944772 0.000000132870 -554.065816183709 -0.000000238937 -554.065816200668 -0.000000016959 -554.065816212063 -0.000000011395 -554.065816213297 -0.000000001234 -554.065816213308 -0.000000000011 -554.065816213317 -0.000000000009 -554.065816213 17 5.513637166492e+02 -2.593458408552e+03 8.377340744441e+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=53015694. 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= 3.32D+02 1.13D+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= 8.03D+01 1.86D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 3.03D-01 5.87D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.60D-04 1.40D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.59D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.81D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 6.55D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 330 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.995 0.273 113.449 0.343 0.095 55.049 288.806 -18.053 245.899 1.017 0.108 83.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT696.600S 2017-11-20T18:58:31.000+01:00 -18.79535 -18.74078 -14.04501 -10.00825 -9.97247 -9.95934 -9.91589 -9.91050 -9.90811 -9.90792 -9.89533 -9.88612 -0.97261 -0.95373 -0.86587 -0.77357 -0.71284 -0.68269 -0.67248 -0.60476 -0.56700 -0.55981 -0.52592 -0.50185 -0.45033 -0.44827 -0.42941 -0.42239 -0.40819 -0.38578 -0.37153 -0.36082 -0.34962 -0.33972 -0.33785 -0.33063 -0.31840 -0.31023 -0.30079 -0.29545 -0.26335 -0.20756 -0.20647 -0.19366 -0.05251 -0.03152 -0.00184 0.02932 0.04488 0.08515 0.08855 0.10573 0.11705 0.13499 0.14504 0.15515 0.15815 0.16424 0.16725 0.17851 0.18556 0.18992 0.19928 0.20583 0.22598 0.24615 0.26280 0.27455 0.27566 0.28354 0.29640 0.30227 0.30299 0.32373 0.32575 0.33279 0.34073 0.35587 0.36606 0.36691 0.38017 0.39132 0.40421 0.40536 0.41778 0.42136 0.44315 0.45623 0.46084 0.47633 0.50482 0.51144 0.52133 0.55177 0.57635 0.61529 0.62639 0.64169 0.66640 0.69234 0.69647 0.70107 0.72335 0.78163 0.80983 0.82283 0.83599 0.88810 0.89016 0.91713 0.92160 0.95544 0.97166 1.00155 1.02693 1.04297 1.06303 1.06571 1.08795 1.10444 1.12258 1.17071 1.17755 1.28950 1.29252 1.37635 1.41766 1.46714 1.69160 1.71780 22.27312 22.42446 22.53134 22.56120 22.57203 22.63741 22.64657 22.68594 22.76924 31.49824 41.51522 41.54977 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 -0.444511 -0.253481 -0.456912 0.523373 -0.527774 0.226706 -0.584289 -0.386456 0.348658 -0.655821 -0.169660 -0.426529 0.233927 0.228880 0.310616 0.244653 0.309268 0.231413 0.209203 0.235868 0.225665 0.221736 0.355468 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 -0.089044 -0.253481 -0.146296 0.523373 -0.064966 0.226706 -0.339636 -0.077188 0.348658 0.020662 0.056005 -0.204793 0.00000 4.73729503e-01 -9.09541024e-01 -5.55294886e-03 1.73995304e+02 2.72864020e-01 1.13449141e+02 3.42696593e-01 9.50294729e-02 5.50488505e+01 -53.2828 -11.4165 -10.0659 -1.8361 -0.0004 0.0007 0.0010 59.7178 66.6667 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 -53.0742 59.7160 66.6665 116.0165 174.7804 227.0437 246.0030 250.4327 280.6219 332.8843 357.9780 424.1884 450.7405 514.3426 550.2498 587.3815 598.5037 656.6822 657.7638 688.4955 753.0544 774.4506 800.9356 862.2372 880.4219 885.8261 941.1003 981.4239 982.0697 1018.0832 1076.1389 1080.2769 1088.8029 1141.4753 1161.7631 1175.1444 1215.2982 1252.9300 1280.4908 1307.6507 1328.0711 1387.9856 1396.0325 1439.2945 1449.6202 1466.1788 1478.2838 1482.9612 1524.0124 1602.2283 1630.0842 1639.8068 2967.6961 3003.0653 3016.5426 3099.3386 3110.2205 3125.0197 3145.0442 3152.9951 3204.3493 3518.4372 3582.1989 1.8072 6.9465 3.5086 4.1041 1.2104 4.7670 4.1808 3.6206 6.6149 4.7959 1.1012 4.0286 2.9052 7.1194 2.7254 5.5867 2.5270 1.7305 2.8119 2.0255 6.3422 1.3995 1.3656 1.7083 4.5483 1.4088 3.4472 1.3068 5.9360 1.6842 1.6116 2.5634 1.6159 1.4366 1.9636 1.1363 1.5880 1.1769 2.1453 1.8880 1.7154 5.8554 1.2093 1.8124 1.3161 1.0389 1.0573 2.7975 2.3499 5.9488 4.9718 5.9976 1.0593 1.0364 1.0999 1.1001 1.1004 1.0883 1.0921 1.0952 1.0950 1.0761 1.0661 0.0030 0.0146 0.0092 0.0325 0.0218 0.1448 0.1491 0.1338 0.3069 0.3131 0.0831 0.4271 0.3478 1.1097 0.4862 1.1356 0.5333 0.4397 0.7168 0.5657 2.1190 0.4946 0.5162 0.7483 2.0772 0.6513 1.7988 0.7416 3.3731 1.0285 1.0996 1.7625 1.1287 1.1029 1.5615 0.9246 1.3819 1.0886 2.0725 1.9021 1.7826 6.6463 1.3886 2.2121 1.6295 1.3159 1.3614 3.6247 3.2157 8.9976 7.7837 9.5020 5.4967 5.5069 5.8970 6.2262 6.2714 6.2618 6.3643 6.4148 6.6246 7.8490 8.0599 0.0805 5.5626 3.8893 3.1237 2.0838 1.0191 8.4870 4.2312 3.4775 6.6541 146.2752 9.3217 4.8106 1.4409 0.1323 4.8205 5.1199 52.9369 19.3225 29.2797 9.4004 45.1287 19.6049 47.1510 26.0555 16.8934 31.7070 5.2187 0.1622 2.1950 0.7985 6.4167 22.2399 162.6676 150.8396 26.9688 30.7648 0.1282 64.5366 43.2435 21.9219 144.3910 28.3651 52.0444 16.7771 12.2534 28.4499 160.4468 194.6765 147.7469 161.5098 76.3221 24.7956 31.0446 14.8831 30.8448 30.0583 12.1233 10.1917 13.7281 8.1885 11.1483 38.9186 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 -0.03 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.15 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.19 0.00 0.00 0.01 0.00 0.00 0.00 0.11 -0.26 0.32 -0.09 0.23 0.36 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 -0.06 0.33 -0.40 0.00 -0.01 0.01 0.03 -0.28 -0.44 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 0.44 0.00 0.00 -0.26 0.00 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 0.06 0.00 -0.01 0.02 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.12 -0.16 0.00 -0.10 -0.17 0.00 0.00 -0.48 0.00 0.00 0.03 0.00 0.00 -0.29 0.02 -0.09 0.07 0.00 -0.01 -0.02 -0.03 0.07 0.09 0.00 0.00 -0.20 0.00 0.00 0.06 0.00 0.00 0.31 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 0.20 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 0.04 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