Gaussian 09 GINC-KIMIK2032 CBGUSER 000243387 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1594999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,11,12,10,7,6,5,9,8,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s1s2;s3s4;s6;s7s10;s8s10;s11;s9s13;s5;s12s14;s15;s15;s17;s18;s19s20;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20065.inp" -scrdir="/scratch/" chk=000243387.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 000243387 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 7 8 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 8 8 9 9 6 7 15 10 11 12 14 11 12 13 16 14 22 16 17 18 23 19 24 20 25 21 26 21 27 28 1.2215 1.2113 1.2185 1.2161 1.3634 1.3437 1.4532 1.3709 1.3822 1.4863 1.4845 1.4712 1.4262 1.4136 1.3779 1.3822 1.0994 1.4328 1.4064 1.4063 1.1073 1.3961 1.096 1.3959 1.0937 1.3992 1.0916 1.3996 1.0913 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 6 7 5 5 1 1 2 3 3 4 6 6 11 7 7 10 8 8 10 11 11 14 9 9 13 5 5 17 12 12 14 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 15 15 10 11 2 12 12 4 14 14 11 12 12 10 13 13 10 16 16 14 22 22 13 16 16 17 18 18 14 23 23 19 24 24 20 25 25 21 26 26 21 27 27 20 28 28 115.6104 121.6133 122.7763 104.9717 104.7811 125.567 115.7844 118.6485 125.7151 116.8782 117.4066 107.1797 134.0087 118.8116 107.457 131.1945 121.3485 121.5654 119.4593 118.9753 116.9194 120.7789 122.3017 119.161 117.8056 123.0335 119.1922 119.3687 121.4391 120.9119 120.6103 118.4778 118.7147 120.8409 120.4444 118.7299 120.8886 120.3815 120.4698 119.463 120.0672 120.4575 119.5274 120.0152 120.189 119.9092 119.9017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 15 6 15 6 6 7 7 5 5 5 5 1 1 2 2 3 3 4 4 6 6 12 12 6 6 11 11 7 7 10 10 8 8 10 10 11 11 22 22 9 9 13 13 5 5 18 18 5 5 17 17 15 15 24 24 15 15 25 25 17 17 26 26 18 18 27 27 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 7 7 15 15 15 15 10 10 11 11 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 10 11 11 17 18 17 18 11 12 10 13 10 16 10 16 13 16 13 16 7 13 7 13 8 16 8 16 14 22 14 22 14 23 14 23 9 16 9 16 12 23 12 23 19 24 19 24 20 25 20 25 21 26 21 26 21 27 21 27 20 28 20 28 19 28 19 28 0.0096 -179.9894 -0.008 179.9909 -0.0332 179.9696 179.9679 -0.0292 -0.0068 179.9996 0.003 -179.9991 -179.9467 0.0627 0.0641 -179.9265 0.0223 -179.9769 -179.976 0.0248 0.0025 -179.9957 179.9973 -0.0009 0.0037 179.9944 -179.9894 0.0013 -179.9914 0.0046 0.0063 -179.9977 179.9837 -0.0014 -0.0072 -179.9923 179.9884 -0.0124 -0.0076 179.9916 -179.9875 -0.002 0.0133 179.9988 -179.9988 0.003 -0.0017 -179.9999 179.9988 -0.0023 0.0017 -179.9994 0.0019 179.9963 -179.9999 -0.0055 -0.0019 -179.9968 179.9993 0.0044 -0.0021 179.9977 -179.9964 0.0033 0.0021 -179.9977 179.9969 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 9870 NPrTT= 52465 LenC2= 8243 LenP2D= 27056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00550 0.00574 0.00988 0.01475 0.01523 0.01565 0.01614 0.01667 0.01710 0.01749 0.01926 0.01941 0.01992 0.02018 0.02066 0.02078 0.02097 0.02103 0.02110 0.02120 0.02123 0.02123 0.02177 0.06856 0.09798 0.15223 0.15621 0.16000 0.16000 0.16000 0.16001 0.16014 0.16197 0.20939 0.22001 0.22004 0.23610 0.23766 0.24934 0.25000 0.25000 0.25000 0.25000 0.25020 0.25066 0.25168 0.26515 0.27633 0.32095 0.32964 0.33763 0.34040 0.34116 0.34380 0.34627 0.34669 0.34702 0.35601 0.38779 0.39889 0.40230 0.41717 0.41766 0.42639 0.44916 0.45380 0.45836 0.45873 0.46250 0.47336 0.47724 0.49200 0.52870 0.58145 0.70644 0.95171 0.96441 0.97694 RFO step: Lambda=-1.41890286D-06. 1 2 0.00044211 0.00000020 0.00000111 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.44154 2.43384 2.43762 2.43615 2.62621 2.58904 2.71009 2.60134 2.61494 2.79720 2.80943 2.74734 2.70197 2.66878 2.63916 2.64649 2.06408 2.69447 2.67500 2.67444 2.06599 2.66308 2.06506 2.66250 2.06503 2.67442 2.06856 2.67513 2.06872 2.06921 2.04847 2.10595 2.12877 1.78171 1.78576 2.17512 2.05509 2.05298 2.17301 2.05422 2.05595 1.90534 2.31152 2.06632 1.90349 2.23905 2.14064 2.13063 2.06720 2.08536 2.02497 2.14544 2.11277 2.06848 2.05841 2.15629 2.07702 2.08036 2.12580 2.09278 2.09440 2.09600 2.07044 2.08806 2.12469 2.07115 2.09035 2.12168 2.10282 2.08371 2.09665 2.10231 2.08484 2.09603 2.09385 2.09491 2.09443 0.00055 -3.14139 -0.00045 3.14148 0.00017 -3.14139 3.14141 -0.00015 -0.00039 3.14135 0.00016 -3.14139 3.14103 -0.00050 0.00048 -3.14104 0.00055 -3.14105 3.14097 -0.00063 0.00015 -3.14147 -3.14156 -0.00001 -0.00009 3.14143 -3.14152 0.00000 3.14156 -0.00004 0.00001 -3.14159 3.14152 -0.00003 0.00000 -3.14156 3.14157 -0.00001 -0.00001 3.14159 -3.14158 -0.00002 0.00001 3.14156 -3.14157 0.00002 -0.00001 3.14158 3.14157 -0.00002 0.00001 -3.14158 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 0.00014 0.00009 0.00011 0.00008 0.00001 -0.00008 0.00001 -0.00004 -0.00011 0.00052 0.00040 0.00001 -0.00013 0.00000 -0.00006 -0.00005 0.00001 -0.00006 -0.00002 -0.00002 0.00000 0.00006 -0.00001 0.00006 -0.00001 0.00005 0.00001 0.00006 0.00001 0.00001 0.00012 -0.00007 -0.00004 -0.00017 -0.00001 0.00010 0.00005 -0.00015 0.00012 -0.00006 -0.00006 0.00012 -0.00007 -0.00005 -0.00006 0.00001 0.00004 -0.00008 0.00003 0.00005 -0.00007 0.00001 0.00006 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00005 -0.00005 -0.00005 -0.00006 -0.00006 0.00006 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00021 0.00012 0.00006 -0.00015 0.00052 0.00005 0.00015 -0.00009 0.00172 0.00137 -0.00007 -0.00062 0.00031 -0.00009 -0.00029 -0.00003 -0.00007 0.00000 -0.00002 -0.00002 -0.00006 0.00001 -0.00006 -0.00001 -0.00009 -0.00001 -0.00008 -0.00001 -0.00002 0.00025 -0.00004 -0.00021 -0.00029 -0.00024 0.00040 -0.00016 -0.00024 0.00029 -0.00008 -0.00024 0.00023 -0.00006 -0.00017 0.00006 -0.00006 0.00000 -0.00050 -0.00023 0.00074 -0.00044 0.00031 0.00013 -0.00046 -0.00034 0.00080 -0.00005 -0.00003 0.00008 -0.00093 0.00042 0.00051 -0.00006 -0.00006 0.00012 -0.00009 -0.00007 0.00015 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00003 -0.00002 -0.00027 -0.00010 0.00022 0.00005 -0.00010 -0.00012 0.00007 0.00006 0.00019 0.00010 -0.00008 -0.00009 0.00026 0.00022 -0.00004 -0.00008 -0.00060 -0.00060 0.00062 0.00062 -0.00008 -0.00006 0.00000 0.00001 0.00005 0.00009 -0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00016 -0.00025 -0.00025 -0.00007 -0.00056 0.00012 -0.00011 -0.00015 0.00077 0.00061 0.00021 0.00028 -0.00018 -0.00018 0.00005 0.00003 -0.00007 -0.00006 -0.00004 0.00001 0.00024 -0.00007 0.00024 -0.00002 0.00024 0.00005 0.00024 0.00006 0.00006 0.00001 -0.00005 0.00004 -0.00002 0.00027 0.00029 -0.00001 -0.00028 0.00034 -0.00027 -0.00007 -0.00001 0.00004 -0.00004 -0.00026 0.00023 0.00003 0.00024 0.00009 -0.00033 0.00019 -0.00044 0.00024 0.00029 0.00013 -0.00041 -0.00007 -0.00010 0.00016 0.00056 -0.00003 -0.00054 -0.00005 0.00008 -0.00003 -0.00003 0.00010 -0.00007 0.00000 -0.00007 0.00007 -0.00002 -0.00006 0.00008 -0.00006 0.00003 0.00003 -0.00065 -0.00023 0.00055 0.00012 -0.00019 -0.00023 0.00026 0.00022 0.00046 0.00029 -0.00021 -0.00024 0.00083 0.00078 -0.00077 -0.00082 0.00006 0.00007 -0.00002 -0.00001 -0.00017 -0.00014 -0.00003 0.00000 0.00012 0.00018 -0.00005 0.00000 0.00004 0.00004 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00037 -0.00013 -0.00019 -0.00022 -0.00004 0.00017 0.00005 -0.00024 0.00249 0.00198 0.00014 -0.00034 0.00013 -0.00027 -0.00025 0.00000 -0.00014 -0.00006 -0.00006 -0.00002 0.00018 -0.00005 0.00018 -0.00003 0.00015 0.00005 0.00016 0.00005 0.00004 0.00025 -0.00009 -0.00017 -0.00031 0.00003 0.00069 -0.00017 -0.00052 0.00064 -0.00034 -0.00030 0.00023 -0.00002 -0.00021 -0.00020 0.00017 0.00003 -0.00027 -0.00014 0.00041 -0.00025 -0.00013 0.00037 -0.00017 -0.00021 0.00039 -0.00011 -0.00013 0.00024 -0.00037 0.00040 -0.00003 -0.00011 0.00002 0.00009 -0.00012 0.00003 0.00009 -0.00001 -0.00007 0.00008 0.00000 -0.00008 0.00008 -0.00001 0.00000 0.00001 -0.00092 -0.00033 0.00077 0.00017 -0.00029 -0.00034 0.00033 0.00027 0.00065 0.00039 -0.00028 -0.00033 0.00109 0.00100 -0.00081 -0.00091 -0.00054 -0.00053 0.00059 0.00061 -0.00025 -0.00020 -0.00004 0.00001 0.00017 0.00027 -0.00010 0.00000 0.00004 0.00005 -0.00002 -0.00001 0.00009 0.00003 0.00000 -0.00006 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00004 0.00000 0.00006 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 2.44144 2.43347 2.43749 2.43596 2.62599 2.58900 2.71026 2.60139 2.61470 2.79969 2.81141 2.74748 2.70163 2.66891 2.63889 2.64624 2.06408 2.69433 2.67494 2.67438 2.06597 2.66326 2.06501 2.66268 2.06499 2.67457 2.06860 2.67529 2.06877 2.06925 2.04872 2.10587 2.12860 1.78141 1.78580 2.17580 2.05493 2.05246 2.17366 2.05388 2.05565 1.90557 2.31150 2.06611 1.90329 2.23923 2.14067 2.13036 2.06705 2.08577 2.02473 2.14532 2.11314 2.06831 2.05820 2.15668 2.07691 2.08023 2.12605 2.09241 2.09480 2.09598 2.07033 2.08808 2.12478 2.07103 2.09039 2.12177 2.10281 2.08364 2.09673 2.10231 2.08476 2.09612 2.09384 2.09490 2.09444 -0.00037 3.14147 0.00032 -3.14153 -0.00012 3.14145 -3.14145 0.00012 0.00026 -3.14144 -0.00012 3.14146 -3.14106 0.00050 -0.00033 3.14124 0.00001 -3.14157 3.14157 -0.00001 -0.00010 3.14151 3.14159 0.00001 0.00008 -3.14148 3.14156 0.00000 -3.14158 0.00001 -0.00001 3.14158 -3.14157 0.00000 -0.00001 3.14156 -3.14158 0.00000 0.00001 -3.14159 3.14159 0.00002 0.00001 -3.14156 3.14157 -0.00002 0.00001 -3.14159 -3.14157 0.00002 -0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000520 0.000070 0.001896 0.000442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.559775e-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 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 7 8 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 8 8 9 9 6 7 15 10 11 12 14 11 12 13 16 14 22 16 17 18 23 19 24 20 25 21 26 21 27 28 1.292 1.2879 1.2899 1.2892 1.3897 1.3701 1.4341 1.3766 1.3838 1.4802 1.4867 1.4538 1.4298 1.4123 1.3966 1.4005 1.0923 1.4259 1.4155 1.4153 1.0933 1.4092 1.0928 1.4089 1.0928 1.4152 1.0946 1.4156 1.0947 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 6 7 5 5 1 1 2 3 3 4 6 6 11 7 7 10 8 8 10 11 11 14 9 9 13 5 5 17 12 12 14 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 15 15 10 11 2 12 12 4 14 14 11 12 12 10 13 13 10 16 16 14 22 22 13 16 16 17 18 18 14 23 23 19 24 24 20 25 25 21 26 26 21 27 27 20 28 28 117.3684 120.6622 121.9693 102.0847 102.3167 124.6251 117.748 117.6269 124.5046 117.698 117.7974 109.1681 132.4404 118.3914 109.062 128.2883 122.6497 122.076 118.4416 119.4825 116.0224 122.9249 121.0528 118.5152 117.9383 123.5466 119.0045 119.196 121.7995 119.9075 120.0004 120.0922 118.6272 119.6373 121.7355 118.6682 119.7685 121.5633 120.4829 119.3878 120.1294 120.4536 119.4525 120.0939 119.9686 120.0294 120.002 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 15 6 15 6 6 7 7 5 5 5 5 1 1 2 2 3 3 4 4 6 6 12 12 6 6 11 11 7 7 10 10 8 8 10 10 11 11 22 22 9 9 13 13 5 5 18 18 5 5 17 17 15 15 24 24 15 15 25 25 17 17 26 26 18 18 27 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 7 7 15 15 15 15 10 10 11 11 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 10 11 11 17 18 17 18 11 12 10 13 10 16 10 16 13 16 13 16 7 13 7 13 8 16 8 16 14 22 14 22 14 23 14 23 9 16 9 16 12 23 12 23 19 24 19 24 20 25 20 25 21 26 21 26 21 27 21 27 20 28 20 28 19 28 19 0.0312 180.0118 -0.026 -180.0062 0.0099 180.0117 -180.0105 -0.0087 -0.0222 -180.0137 0.0093 180.0114 -180.0325 -0.0285 0.0277 180.0316 0.0318 -179.9687 179.9646 -0.0359 0.0088 180.0068 180.0016 -0.0004 -0.005 -180.009 180.0041 0.0001 -180.0018 -0.0021 0.0006 180.0003 -180.0041 -0.0018 -0.0002 180.0021 -180.0012 -0.0007 -0.0008 -180.0003 180.001 -0.0013 0.0005 -180.0018 180.0011 0.0012 -0.0007 -180.0007 -180.0013 -0.0014 0.0006 180.0005 0.0004 180.0002 180.0003 0.0001 0.0 -180.0001 -179.9999 0.0 0.0002 -180.0002 180.0003 0.0 -0.0003 180.0 -180.0003 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,11,12,10,7,6,5,9,8,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s1s2;s3s4;s6;s7s10;s8s10;s11;s9s13;s5;s12s14;s15;s15;s17;s18;s19s20;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163405 0.000000 6.184155 7.064617 0.000000 4.747136 6.180883 2.166424 0.000000 5.623928 4.244205 6.265229 6.774654 0.000000 4.374789 2.881155 6.249110 6.308251 1.363372 0.000000 5.893848 4.956204 5.183113 6.023145 1.343652 2.290820 0.000000 1.221486 1.211256 6.050189 5.008789 4.449570 3.169112 4.840742 0.000000 5.006217 6.046369 1.218462 1.216063 5.896884 5.629562 5.008431 4.969246 0.000000 3.605557 2.817683 4.988694 4.937434 2.168873 1.370944 2.301102 2.542091 4.288310 0.000000 4.791792 4.283863 4.121940 4.694500 2.159528 2.288114 1.382213 3.875222 3.751726 1.471217 0.000000 2.297938 2.324316 4.747923 4.096925 3.585355 2.574927 3.635487 1.486294 3.775344 1.426167 2.494154 0.000000 5.011688 5.093430 2.711569 3.551758 3.554972 3.627080 2.546085 4.380002 2.472663 2.515289 1.413607 2.894257 0.000000 4.129890 4.767914 2.307388 2.311841 4.478106 4.145740 3.723621 3.802795 1.484535 2.804878 2.382862 2.445395 1.382220 0.000000 6.831495 5.174755 7.609889 8.221134 1.453226 2.459220 2.455895 5.620088 7.316763 3.565204 3.565165 4.947169 4.920710 5.918262 0.000000 2.697111 3.557081 3.585083 2.719168 4.505744 3.752500 4.162097 2.474248 2.498270 2.415848 2.803920 1.377859 2.474435 1.432843 5.943869 0.000000 6.949389 5.011381 8.724490 9.086468 2.466456 2.854605 3.711457 5.733534 8.294578 4.192584 4.605305 5.415766 6.012929 6.838054 1.406370 6.600826 0.000000 8.076025 6.532866 7.958101 8.893877 2.468635 3.723140 2.871923 6.884528 7.873430 4.623223 4.217458 6.046994 5.402769 6.589643 1.406315 6.874976 2.453326 0.000000 8.287814 6.283454 9.992194 10.452260 3.738560 4.250250 4.865496 7.080244 9.625796 5.581399 5.898088 6.811165 7.287456 8.184807 2.411161 7.993098 1.396116 2.810763 0.000000 9.242607 7.539881 9.337944 10.286969 3.739890 4.869631 4.266890 8.030570 9.269259 5.908029 5.603743 7.317464 6.798291 7.980595 2.411116 8.218300 2.810953 1.395899 2.426128 0.000000 9.338436 7.436529 10.267481 10.994919 4.234684 5.082728 5.090010 8.117786 10.061578 6.309310 6.316370 7.647257 7.626247 8.687190 2.781459 8.710050 2.426537 2.426513 1.399214 1.399576 0.000000 6.085218 6.176217 2.438842 3.922442 4.120618 4.477839 2.888105 5.479240 2.717962 3.515729 2.190286 3.993599 1.099350 2.177871 5.343530 3.479304 6.572203 5.552867 7.753599 6.920528 7.906047 0.000000 2.390386 3.897301 3.884846 2.373034 5.568384 4.710563 5.269315 2.694358 2.675004 3.431263 3.909907 2.162989 3.451612 2.189138 6.991706 1.107341 7.563437 7.964559 8.959543 9.296772 9.740034 4.362320 0.000000 6.170860 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AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,11,12,10,7,6,5,9,8,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s1s2;s3s4;s6;s7s10;s8s10;s11;s9s13;s5;s12s14;s15;s15;s17;s18;s19s20;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284526 0.000000 6.300790 7.185120 0.000000 4.786018 6.285304 2.282512 0.000000 5.695117 4.226276 6.288194 6.833539 0.000000 4.435386 2.837077 6.321939 6.385900 1.389729 0.000000 5.984516 4.982769 5.182277 6.081848 1.370060 2.357754 0.000000 1.292009 1.287931 6.114259 5.037614 4.444713 3.153844 4.856575 0.000000 5.048277 6.107058 1.289935 1.289157 5.886033 5.650566 4.989578 4.965658 0.000000 3.690193 2.837615 5.048260 5.009542 2.151122 1.376571 2.311379 2.546227 4.297439 0.000000 4.851271 4.287627 4.165842 4.764553 2.144923 2.307118 1.383765 3.856006 3.752937 1.453830 0.000000 2.375106 2.370200 4.819179 4.155051 3.571760 2.568227 3.642586 1.480213 3.783643 1.429823 2.476862 0.000000 5.080469 5.128325 2.756252 3.635860 3.534953 3.648791 2.516156 4.375839 2.481821 2.514656 1.412259 2.896432 0.000000 4.174035 4.812360 2.378432 2.379021 4.470274 4.164840 3.716867 3.788026 1.486688 2.811227 2.385621 2.443207 1.400461 0.000000 6.888475 5.131712 7.605737 8.260601 1.434119 2.453741 2.452423 5.603947 7.285044 3.529791 3.532107 4.917018 4.878929 5.890748 0.000000 2.748193 3.624146 3.654425 2.758503 4.512358 3.776091 4.177016 2.471957 2.495925 2.441390 2.809158 1.396584 2.490247 1.425854 5.932548 0.000000 7.003043 4.949703 8.738036 9.131150 2.455430 2.829535 3.722955 5.719990 8.273055 4.161963 4.578033 5.388985 5.982110 6.817700 1.415547 6.595593 0.000000 8.138716 6.501240 7.931553 8.930864 2.457591 3.733129 2.850818 6.873054 7.834402 4.592692 4.187813 6.020736 5.354090 6.560037 1.415253 6.863379 2.473468 0.000000 8.353519 6.229802 10.010443 10.509456 3.737451 4.238556 4.880851 7.080782 9.614654 5.563315 5.882362 6.797628 7.265595 8.176081 2.429244 8.000608 1.409240 2.836696 0.000000 9.317720 7.511041 9.321094 10.337289 3.738854 4.882778 4.259179 8.032768 9.243167 5.889498 5.586691 7.304040 6.762515 7.964276 2.429245 8.220628 2.837285 1.408935 2.451209 0.000000 9.417568 7.400814 10.274996 11.057831 4.239577 5.089622 5.100204 8.127727 10.051109 6.298258 6.307242 7.641829 7.604716 8.682852 2.805459 8.723582 2.452005 2.451708 1.415243 1.415618 0.000000 6.139482 6.206208 2.430710 3.978488 4.117638 4.512259 2.868352 5.467320 2.699175 3.517001 2.205536 3.988371 1.092261 2.175412 5.320746 3.476251 6.558875 5.522399 7.749085 6.901962 7.901919 0.000000 2.400415 3.950350 3.976997 2.415635 5.555991 4.707270 5.269911 2.671852 2.695724 3.436385 3.902040 2.161610 3.466465 2.188949 6.961285 1.093273 7.536272 7.936300 8.945489 9.281825 9.734135 4.359563 0.000000 6.206982 4.044285 8.723300 8.839363 2.668731 2.462140 4.037019 4.954155 8.107536 3.835653 4.587463 4.869899 5.992480 6.623545 2.174361 6.179486 1.092784 3.454424 2.190938 3.929801 3.452383 6.720307 7.029510 0.000000 8.291752 6.897398 7.247733 8.475028 2.674629 4.060812 2.499428 7.075815 7.305128 4.621169 3.880835 6.033215 4.841172 6.152392 2.175495 6.674372 3.455381 1.092764 3.929244 2.188845 3.451103 4.817028 7.766526 4.342969 0.000000 8.687554 6.465061 10.905130 11.252367 4.619322 4.881946 5.847180 7.455052 10.428329 6.250611 6.745436 7.373614 8.149419 8.964220 3.422302 8.651824 2.167521 3.931330 1.094634 3.443985 2.180909 8.704364 9.535221 2.521318 5.023867 0.000000 10.282047 8.546693 9.761566 10.966415 4.621860 5.853768 4.910455 9.006616 9.814916 6.760705 6.284221 8.188545 7.341646 8.619897 3.422684 9.011049 3.932005 2.168018 3.443767 1.094722 2.180939 7.331580 10.090206 5.024511 2.519304 4.349675 0.000000 10.443142 8.375208 11.334616 12.150611 5.334556 6.159247 6.171510 9.157435 11.136028 7.386403 7.396570 8.719263 8.682338 9.774675 3.900438 9.815182 3.442154 3.441719 2.180121 2.180165 1.094979 8.946000 10.820978 4.358634 4.356742 2.512675 2.512055 0.000000 0.5836406 0.1645005 0.1283303 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= 212 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 52465 LenC2= 8231 LenP2D= 27014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.73D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1034.07418390095 -1033.94596152918 0.128222371770 -1034.54232055167 -0.596359022489 -1034.50049064629 0.041829905374 -1034.53859457077 -0.038103924474 -1034.62902724776 -0.090432676991 -1034.63058035017 -0.001553102411 -1034.63073649335 -0.000156143181 -1034.63114509355 -0.000408600202 -1034.63118043220 -0.000035338650 -1034.63118439031 -0.000003958109 -1034.63115487122 0.000029519089 -1034.63115378271 0.000001088515 -1034.63115524131 -0.000001458608 -1034.63115522735 0.000000013968 -1034.63115527039 -0.000000043050 -1034.63115527154 -0.000000001145 -1034.63115527226 -0.000000000722 -1034.63115527237 -0.000000000106 -1034.63115527233 0.000000000042 -1034.63115527 20 1.031379511647e+03 -5.479190708877e+03 1.881840030608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68674824e+00 9.89075323e-01 -1.00366488e-03 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.087200670 -0.041687371 -0.000070696 0.091995624 -0.045995035 0.000090812 0.000541547 0.097230942 -0.000028288 -0.080677183 -0.058533423 0.000061238 0.002908979 -0.003575118 0.000005148 0.002712950 -0.031888200 -0.000014675 -0.008441954 0.032398803 -0.000015473 -0.010901434 0.073224963 -0.000019812 0.065788941 -0.030272584 -0.000031589 0.008127803 0.019162230 0.000016682 0.004167220 -0.019259855 -0.000005572 0.017034653 0.006695136 -0.000005109 0.015751058 0.017843059 0.000002043 0.006045734 -0.018296931 -0.000015482 -0.014995480 -0.000541601 0.000013066 -0.022307677 0.004595852 0.000025036 -0.010084111 -0.010836441 0.000003100 -0.010001813 0.008771023 -0.000004748 0.005205604 -0.008872708 0.000009728 0.004718996 0.008903111 -0.000000104 0.013003328 0.000366176 -0.000005761 -0.002690139 -0.004276321 0.000004363 0.008335652 0.003025066 -0.000008588 -0.001538629 0.003208509 -0.000000444 -0.001967509 -0.001805881 0.000002881 0.000804031 -0.001846972 -0.000002057 0.000837368 0.002167547 -0.000004729 0.002827111 0.000096024 -0.000000967 0.097230942 0.025809232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1034.66069389327 -1034.66102532990 -0.000331436630 -1034.66102699162 -0.000001661726 -1034.66102103629 0.000005955329 -1034.66102734189 -0.000006305600 -1034.66102956363 -0.000002221735 -1034.66097761489 0.000051948738 -1034.66097780435 -0.000000189464 -1034.66097729571 0.000000508641 -1034.66097785956 -0.000000563846 -1034.66097790241 -0.000000042855 -1034.66097790317 -0.000000000754 -1034.66097790343 -0.000000000263 -1034.66097790366 -0.000000000227 -1034.66097790367 -0.000000000013 -1034.66097790 15 1.030250315305e+03 -5.453310499207e+03 1.869742014059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821923 -18.821208 -18.815342 -18.813867 -14.233264 -14.228568 -14.169231 -14.087799 -14.084294 -10.013421 -10.010644 -10.001774 -9.997349 -9.993967 -9.980868 -9.975223 -9.945781 -9.944142 -9.942716 -9.942410 -9.941602 -1.132128 -1.126007 -1.068613 -0.977142 -0.970392 -0.875833 -0.871525 -0.835983 -0.794836 -0.785108 -0.732528 -0.714569 -0.686984 -0.682979 -0.645685 -0.610148 -0.579945 -0.566739 -0.554542 -0.528756 -0.517049 -0.508086 -0.494019 -0.492013 -0.489444 -0.487000 -0.475893 -0.466957 -0.457585 -0.450206 -0.437343 -0.426990 -0.421863 -0.410669 -0.398956 -0.390388 -0.356822 -0.354668 -0.340581 -0.332014 -0.322050 -0.306999 -0.289988 -0.288829 -0.281549 -0.278127 -0.268583 -0.266859 -0.261222 -0.259099 -0.251968 -0.249390 -0.169122 -0.156092 -0.123804 -0.073840 -0.066645 -0.057869 -0.045571 0.022228 0.047524 0.050389 0.063289 0.070808 0.082472 0.086772 0.101865 0.107370 0.112689 0.117257 0.125640 0.130678 0.136978 0.140088 0.149063 0.154422 0.156991 0.179929 0.190723 0.200201 0.209870 0.219385 0.219590 0.229473 0.240173 0.244455 0.250732 0.258532 0.264235 0.276793 0.283867 0.285340 0.285804 0.302903 0.307943 0.310162 0.319816 0.324466 0.328452 0.341925 0.348708 0.350076 0.352790 0.355020 0.357895 0.367390 0.368042 0.374538 0.378643 0.391577 0.398331 0.405112 0.419073 0.441936 0.442994 0.449160 0.457798 0.464973 0.468997 0.492515 0.504339 0.510971 0.519181 0.524752 0.535341 0.547152 0.555544 0.567476 0.571928 0.581637 0.591447 0.594564 0.605094 0.618230 0.623864 0.624816 0.635795 0.648574 0.657662 0.658938 0.675778 0.678420 0.695995 0.712507 0.720989 0.735065 0.789929 0.807847 0.817314 0.839285 0.863473 0.877522 0.884377 0.900026 0.923625 0.931502 0.953993 0.972353 0.982362 1.000533 1.018085 1.031222 1.048606 1.068078 1.082307 1.103981 1.136135 1.183655 1.238321 1.259578 1.286494 1.316539 1.360583 1.391036 1.413321 1.452310 1.480820 1.504304 1.536763 1.580036 1.733632 1.769428 22.196471 22.238276 22.504626 22.515700 22.523455 22.538371 22.594281 22.612471 22.641025 22.643018 22.718676 22.732712 31.307053 31.341543 31.400940 31.478092 31.531468 41.427452 41.437665 41.532814 41.555477 29.116565 29.116648 29.116475 29.116686 22.046704 22.046727 22.044273 22.046007 22.045960 15.953886 15.954364 15.951168 15.951133 15.955825 15.953481 15.953061 15.954566 15.954541 15.955808 15.955953 15.955779 2.498380 2.495159 1.944475 2.816912 2.814882 2.113151 1.748354 1.656716 1.734658 1.889174 1.800015 1.629916 1.962019 1.979774 1.792720 1.844978 1.603905 1.810788 2.145352 1.472542 2.272554 1.820849 1.559878 2.012971 1.664130 1.677347 1.488190 1.711791 2.423092 1.987624 1.646443 1.870888 1.356500 1.195823 1.533926 1.186588 1.103413 1.444335 1.374728 1.441669 2.008264 1.350204 2.017488 2.441750 2.432487 2.393731 2.408219 1.485716 1.358198 2.593063 1.362154 2.601664 2.145916 2.550722 2.272759 1.439572 1.800309 1.961958 1.903522 2.993288 3.085050 2.512765 2.118808 1.809347 2.380265 2.180385 1.535596 1.337660 2.221408 1.288526 2.524703 1.531247 2.288872 1.684277 1.764451 2.678151 2.076872 2.667041 1.125164 1.827591 2.209816 1.219112 1.274041 2.398351 1.533897 1.283203 1.551058 2.055886 1.715261 2.075568 1.392147 1.501442 1.420544 1.325149 1.963894 1.376713 2.252984 2.079896 2.383400 1.550256 1.534012 2.177650 1.550506 1.611226 2.256629 1.499941 2.289648 1.508647 2.632174 2.157957 2.410952 2.216054 2.623773 2.111093 1.556281 1.949042 1.688718 2.213663 1.752245 2.344630 2.293096 2.476091 2.426141 2.285325 2.104864 2.756658 2.870046 2.055303 2.463403 2.447206 3.211530 2.114991 2.248120 2.086653 2.023125 1.947926 2.283436 2.221149 2.456143 2.537785 2.397993 2.591535 2.254550 2.466514 2.322391 2.277657 2.311917 2.289738 2.557984 2.463234 2.532828 2.690594 2.846015 2.590474 2.825025 2.837351 2.811806 2.869564 2.822777 2.916469 2.944414 2.880041 2.755296 3.023242 3.099272 2.612893 2.851581 2.550523 2.783701 2.725704 2.728239 3.745076 3.166470 3.968094 3.984588 3.113718 4.016021 4.339529 4.816889 4.760861 5.326733 5.378684 57.416110 57.411255 57.409860 57.410061 57.405752 57.411012 57.392835 57.400664 57.395850 57.400602 57.384634 57.381553 80.067364 80.067311 80.090483 80.044466 80.065573 105.851731 105.850944 105.838579 105.836719 1.030250315305D+03 PT2387S 2018-01-20T22:36:23.000+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 24 25 26 27 28 O O O O N N N N N C C C C C C C C C C C C H H H H H H H -0.175156 -0.140792 -0.170293 -0.163759 -0.204229 -0.000806 -0.065501 0.026364 0.031622 -0.145767 0.100051 0.443074 -0.516030 0.464377 0.427676 -0.543526 -0.352400 -0.356165 -0.190359 -0.189645 -0.234054 0.310964 0.332410 0.297688 0.286136 0.243376 0.241727 0.243017 0.00000 -14.22857 -14.16923 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0.35008 0.35279 0.35502 0.35789 0.36739 0.36804 0.37454 0.37864 0.39158 0.39833 0.40511 0.41907 0.44194 0.44299 0.44916 0.45780 0.46497 0.46900 0.49251 0.50434 0.51097 0.51918 0.52475 0.53534 0.54715 0.55554 0.56748 0.57193 0.58164 0.59145 0.59456 0.60509 0.61823 0.62386 0.62482 0.63579 0.64857 0.65766 0.65894 0.67578 0.67842 0.69600 0.71251 0.72099 0.73506 0.78993 0.80785 0.81731 0.83929 0.86347 0.87752 0.88438 0.90003 0.92362 0.93150 0.95399 0.97235 0.98236 1.00053 1.01808 1.03122 1.04861 1.06808 1.08231 1.10398 1.13614 1.18365 1.23832 1.25958 1.28649 1.31654 1.36058 1.39104 1.41332 1.45231 1.48082 1.50430 1.53676 1.58004 1.73363 1.76943 22.19647 22.23828 22.50463 22.51570 22.52346 22.53837 22.59428 22.61247 22.64103 22.64302 22.71868 22.73271 31.30705 31.34154 31.40094 31.47809 31.53147 41.42745 41.43766 41.53281 41.55548 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13277 0.85880 0.99261 0.93035 0.96367 1.27582 1.04359 0.22894 0.39705 0.36955 1.13279 0.85877 0.99562 0.93029 0.98480 1.26843 1.02507 0.22984 0.38223 0.36084 1.13277 0.85880 0.99297 0.92877 1.37449 0.87083 1.03851 0.44858 0.17892 0.36734 1.13278 0.85879 0.99391 0.92947 1.03872 1.21026 1.03299 0.26650 0.35773 0.36412 1.15948 0.83061 0.85961 0.74385 1.01235 0.91310 1.06419 0.16358 0.08850 0.38658 1.16012 0.82975 0.91534 0.88102 0.92366 0.97195 0.90574 0.02695 0.11098 0.27255 1.16005 0.82986 0.90982 0.86394 0.90706 1.00822 0.90468 0.02469 0.18146 0.27767 1.15965 0.83047 0.89394 0.64421 0.94687 0.99534 0.97073 0.05132 0.18420 0.31203 1.15966 0.83047 0.89438 0.64570 0.98909 0.95686 0.96475 0.15113 0.07964 0.31099 1.17428 0.81385 0.76676 0.39222 0.88630 0.91096 0.82194 -0.03854 0.16796 0.21919 1.17430 0.81389 0.76928 0.37428 0.89147 0.89848 0.82851 -0.06111 -0.06065 0.23285 1.17434 0.81390 0.76194 0.36997 0.94245 0.78612 0.85652 -0.29834 -0.08278 0.21648 1.17436 0.81400 0.75687 0.59001 0.90586 0.98410 0.72653 0.21664 0.15607 0.18252 1.17437 0.81397 0.76686 0.36992 0.81726 0.91073 0.85007 -0.15013 -0.28335 0.23599 1.17436 0.81413 0.77032 0.27983 0.77613 0.96899 0.84304 -0.06155 -0.18906 0.20999 1.17435 0.81397 0.75510 0.61795 0.97284 0.91800 0.72989 0.18012 0.19643 0.18693 1.17437 0.81409 0.75622 0.55142 0.93141 0.93744 0.74896 0.06167 0.15034 0.21822 1.17437 0.81410 0.75539 0.54578 0.93449 0.93041 0.75477 0.07157 0.14273 0.22377 1.17442 0.81413 0.75690 0.53448 0.91825 0.93929 0.74694 -0.00068 0.07000 0.23823 1.17442 0.81414 0.75691 0.53246 0.91564 0.94068 0.74813 -0.01181 0.08162 0.23848 1.17444 0.81415 0.75976 0.53921 0.94863 0.90995 0.73662 0.14607 -0.03102 0.23353 0.49989 0.18375 0.49435 0.16561 0.50751 0.19331 0.50932 0.20456 0.51376 0.24447 0.51399 0.24618 0.51421 0.24449 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 24 25 26 27 28 O O O O N N N N N C C C C C C C C C C C C H H H H H H H -0.193158 -0.168683 -0.191993 -0.185254 -0.221841 0.001929 -0.067459 0.011240 0.017344 -0.114917 0.138701 0.459393 -0.506967 0.494302 0.413831 -0.545579 -0.344137 -0.347389 -0.191952 -0.190655 -0.231345 0.316356 0.340048 0.299176 0.286118 0.241763 0.239830 0.241300 0.00000 2.90834363e+00 1.06666886e+00 -9.28042216e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3923 2.7112 -0.0024 7.8738 -118.2966 -134.9077 -119.1451 4.4033 -0.0110 0.0083 5.8198 -10.7912 4.9713 4.4033 -0.0110 0.0083 312.7264 53.3993 0.1276 76.2023 -27.3400 -0.0206 -26.4331 -4.5738 -0.0022 -0.0351 -7551.1826 -2352.3676 -117.0571 234.4617 0.4035 -37.8598 0.3698 0.9975 0.2627 -1726.7945 -1371.4928 -362.5549 0.1111 0.2897 -21.2982 0 -1034.6609779 6.607E-9 1.344E-4 4.326909,-8.022985,3.696076,3.2737545,-0.0081616,0.0061587 C01 [X(C12H7N5O4)] 2.9083436 1.0666689 -0.000928 @ -0.000129007 -0.000043467 -0.000047849 0.000127780 0.000048150 -0.000046212 0.000071916 0.000106589 0.000052995 -0.000025110 -0.000106091 0.000053312 -0.000223264 0.000119307 0.000058355 0.000034587 -0.000194490 -0.000058762 0.000001972 -0.000087264 -0.000037365 -0.000036945 -0.000527291 0.000131375 -0.000398572 0.000177617 -0.000151451 0.000089687 0.000001894 0.000023446 -0.000024612 0.000036453 -0.000005826 0.000091800 0.000671291 -0.000026010 -0.000088493 0.000057409 0.000009133 0.000453389 -0.000277512 0.000040431 0.000113301 -0.000011107 0.000008192 0.000032797 -0.000010474 0.000001826 -0.000106192 -0.000041026 -0.000001845 -0.000110642 0.000033568 -0.000001571 0.000043817 -0.000008739 -0.000000383 0.000031964 0.000021310 -0.000000819 0.000040233 -0.000003208 0.000000650 0.000023534 0.000005424 0.000000102 -0.000013209 0.000013200 -0.000002257 0.000000305 0.000018550 0.000000348 -0.000002115 -0.000008232 0.000000392 -0.000001460 -0.000014939 -0.000000006 -0.000006492 0.000020746 -0.000000031 0.000009031 0.000002333 -0.000000168 278.1594999999998 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,11,12,10,7,6,5,9,8,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s1s2;s3s4;s6;s7s10;s8s10;s11;s9s13;s5;s12s14;s15;s15;s17;s18;s19s20;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000243387 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H7N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,11,12,10,7,6,5,9,8,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s1s2;s3s4;s6;s7s10;s8s10;s11;s9s13;s5;s12s14;s15;s15;s17;s18;s19s20;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29601.inp" -scrdir="/scratch/" chk=000243387-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243387 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000673 0.000135 0.001603 0.000519 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.574068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.6571588140 224 532 224 73 73 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 28 28 28 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 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,11,12,10,7,6,5,9,8,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s1s2;s3s4;s6;s7s10;s8s10;s11;s9s13;s5;s12s14;s15;s15;s17;s18;s19s20;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284525 0.000000 6.300790 7.185121 0.000000 4.786019 6.285304 2.282512 0.000000 5.695116 4.226276 6.288194 6.833539 0.000000 4.435385 2.837077 6.321940 6.385900 1.389729 0.000000 5.984516 4.982769 5.182278 6.081849 1.370061 2.357754 0.000000 1.292009 1.287931 6.114260 5.037614 4.444713 3.153844 4.856576 0.000000 5.048277 6.107058 1.289935 1.289157 5.886033 5.650566 4.989578 4.965658 0.000000 3.690193 2.837616 5.048260 5.009542 2.151122 1.376572 2.311379 2.546227 4.297439 0.000000 4.851271 4.287627 4.165843 4.764552 2.144923 2.307118 1.383766 3.856006 3.752937 1.453830 0.000000 2.375106 2.370200 4.819180 4.155051 3.571759 2.568227 3.642587 1.480213 3.783643 1.429823 2.476862 0.000000 5.080469 5.128326 2.756252 3.635860 3.534953 3.648792 2.516157 4.375839 2.481820 2.514656 1.412259 2.896433 0.000000 4.174035 4.812360 2.378432 2.379021 4.470273 4.164840 3.716867 3.788026 1.486688 2.811226 2.385621 2.443207 1.400461 0.000000 6.888475 5.131712 7.605737 8.260601 1.434119 2.453741 2.452423 5.603947 7.285043 3.529791 3.532107 4.917018 4.878929 5.890747 0.000000 2.748193 3.624146 3.654425 2.758504 4.512358 3.776091 4.177016 2.471958 2.495924 2.441390 2.809158 1.396584 2.490247 1.425854 5.932548 0.000000 7.003042 4.949703 8.738037 9.131150 2.455429 2.829535 3.722955 5.719989 8.273054 4.161962 4.578033 5.388984 5.982110 6.817700 1.415547 6.595592 0.000000 8.138716 6.501240 7.931554 8.930864 2.457591 3.733129 2.850817 6.873053 7.834401 4.592692 4.187814 6.020736 5.354090 6.560037 1.415253 6.863379 2.473468 0.000000 8.353519 6.229802 10.010444 10.509456 3.737451 4.238556 4.880851 7.080782 9.614654 5.563315 5.882363 6.797628 7.265596 8.176081 2.429245 8.000608 1.409241 2.836697 0.000000 9.317719 7.511042 9.321094 10.337290 3.738854 4.882778 4.259178 8.032768 9.243166 5.889498 5.586691 7.304040 6.762516 7.964276 2.429245 8.220628 2.837286 1.408935 2.451210 0.000000 9.417568 7.400815 10.274997 11.057831 4.239577 5.089622 5.100203 8.127727 10.051109 6.298258 6.307242 7.641828 7.604717 8.682852 2.805459 8.723582 2.452006 2.451708 1.415243 1.415618 0.000000 6.139481 6.206208 2.430710 3.978488 4.117637 4.512258 2.868352 5.467320 2.699175 3.517000 2.205535 3.988371 1.092261 2.175412 5.320745 3.476250 6.558874 5.522398 7.749085 6.901961 7.901918 0.000000 2.400415 3.950350 3.976997 2.415635 5.555991 4.707271 5.269912 2.671853 2.695723 3.436386 3.902040 2.161611 3.466465 2.188949 6.961285 1.093274 7.536272 7.936300 8.945490 9.281825 9.734135 4.359562 0.000000 6.206982 4.044286 8.723301 8.839363 2.668730 2.462140 4.037019 4.954155 8.107535 3.835653 4.587463 4.869899 5.992481 6.623545 2.174361 6.179487 1.092783 3.454424 2.190937 3.929801 3.452383 6.720307 7.029511 0.000000 8.291752 6.897398 7.247734 8.475028 2.674629 4.060812 2.499427 7.075815 7.305128 4.621168 3.880835 6.033214 4.841173 6.152392 2.175494 6.674372 3.455381 1.092765 3.929245 2.188845 3.451102 4.817027 7.766527 4.342969 0.000000 8.687553 6.465061 10.905130 11.252367 4.619322 4.881946 5.847180 7.455051 10.428328 6.250611 6.745436 7.373613 8.149419 8.964220 3.422303 8.651824 2.167521 3.931330 1.094634 3.443986 2.180910 8.704363 9.535221 2.521317 5.023867 0.000000 10.282046 8.546694 9.761566 10.966415 4.621860 5.853767 4.910455 9.006616 9.814915 6.760705 6.284221 8.188544 7.341646 8.619896 3.422683 9.011048 3.932005 2.168018 3.443768 1.094721 2.180939 7.331579 10.090206 5.024511 2.519304 4.349676 0.000000 10.443141 8.375208 11.334617 12.150612 5.334556 6.159247 6.171509 9.157435 11.136028 7.386403 7.396571 8.719263 8.682338 9.774675 3.900438 9.815182 3.442155 3.441719 2.180121 2.180165 1.094979 8.946000 10.820979 4.358633 4.356742 2.512675 2.512055 0.000000 C12H7N5O4 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 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,11,12,10,7,6,5,9,8,3,4,1,2/E:(2,3)(4,5)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.1,19.1,20.1,21.1/rA:28O1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s1s2;s3s4;s6;s7s10;s8s10;s11;s9s13;s5;s12s14;s15;s15;s17;s18;s19s20;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5836405 0.1645005 0.1283303 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= 9870 NPrTT= 52465 LenC2= 8231 LenP2D= 27014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.73D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1034.06317837373 -1033.34247047288 0.720707900852 -1032.60745348259 0.735016990287 -1034.16265395486 -1.555200472268 -1034.42422738451 -0.261573429652 -1034.48144613154 -0.057218747022 -1034.62662172303 -0.145175591493 -1034.65048524647 -0.023863523438 -1034.65057252763 -0.000087281161 -1034.66054887620 -0.009976348567 -1034.66095060397 -0.000401727769 -1034.66102721824 -0.000076614270 -1034.66103994452 -0.000012726281 -1034.66104349073 -0.000003546214 -1034.66097462921 0.000068861525 -1034.66097394000 0.000000689207 -1034.66097453354 -0.000000593540 -1034.66097493156 -0.000000398021 -1034.66097501690 -0.000000085340 -1034.66097504220 -0.000000025303 -1034.66097504355 -0.000000001347 -1034.66097504366 -0.000000000111 -1034.66097504375 -0.000000000089 -1034.66097504375 0.000000000003 -1034.66097504 24 1.030250318118e+03 -5.453310446258e+03 1.869741994282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236426. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.27D-14 1.15D-09 XBig12= 1.67D+03 2.97D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.27D-14 1.15D-09 XBig12= 1.72D+03 1.19D+01. 84 vectors produced by pass 2 Test12= 1.27D-14 1.15D-09 XBig12= 4.89D+00 2.61D-01. 84 vectors produced by pass 3 Test12= 1.27D-14 1.15D-09 XBig12= 8.30D-03 1.01D-02. 79 vectors produced by pass 4 Test12= 1.27D-14 1.15D-09 XBig12= 3.15D-06 2.82D-04. 31 vectors produced by pass 5 Test12= 1.27D-14 1.15D-09 XBig12= 2.23D-10 1.11D-06. 2 vectors produced by pass 6 Test12= 1.27D-14 1.15D-09 XBig12= 2.58D-14 2.03D-08. 1 vectors produced by pass 7 Test12= 1.27D-14 1.15D-09 XBig12= 1.69D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 449 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.688 1.820 208.463 -0.003 0.006 65.354 853.996 -4.242 552.778 -0.024 0.034 98.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1965.300S 2018-01-20T22:44:42.000+01:00 -18.82192 -18.82121 -18.81534 -18.81387 -14.23326 -14.22857 -14.16923 -14.08780 -14.08429 -10.01342 -10.01064 -10.00177 -9.99735 -9.99397 -9.98087 -9.97522 -9.94578 -9.94414 -9.94272 -9.94241 -9.94160 -1.13213 -1.12601 -1.06861 -0.97714 -0.97039 -0.87583 -0.87153 -0.83598 -0.79484 -0.78511 -0.73253 -0.71457 -0.68698 -0.68298 -0.64569 -0.61015 -0.57994 -0.56674 -0.55454 -0.52876 -0.51705 -0.50809 -0.49402 -0.49201 -0.48944 -0.48700 -0.47589 -0.46696 -0.45759 -0.45021 -0.43734 -0.42699 -0.42186 -0.41067 -0.39896 -0.39039 -0.35682 -0.35467 -0.34058 -0.33201 -0.32205 -0.30700 -0.28999 -0.28883 -0.28155 -0.27813 -0.26858 -0.26686 -0.26122 -0.25910 -0.25197 -0.24939 -0.16912 -0.15609 -0.12380 -0.07384 -0.06665 -0.05787 -0.04557 0.02223 0.04752 0.05039 0.06329 0.07081 0.08247 0.08677 0.10187 0.10737 0.11269 0.11726 0.12564 0.13068 0.13698 0.14009 0.14906 0.15442 0.15699 0.17993 0.19072 0.20020 0.20987 0.21938 0.21959 0.22947 0.24017 0.24445 0.25073 0.25853 0.26423 0.27679 0.28387 0.28534 0.28580 0.30290 0.30794 0.31016 0.31982 0.32446 0.32845 0.34192 0.34871 0.35007 0.35279 0.35502 0.35789 0.36739 0.36804 0.37454 0.37864 0.39158 0.39833 0.40511 0.41907 0.44194 0.44299 0.44916 0.45780 0.46497 0.46900 0.49252 0.50434 0.51097 0.51918 0.52475 0.53534 0.54715 0.55554 0.56748 0.57193 0.58164 0.59145 0.59456 0.60509 0.61823 0.62386 0.62482 0.63580 0.64857 0.65766 0.65894 0.67578 0.67842 0.69600 0.71251 0.72099 0.73506 0.78993 0.80785 0.81731 0.83929 0.86347 0.87752 0.88438 0.90002 0.92362 0.93150 0.95399 0.97235 0.98236 1.00053 1.01809 1.03122 1.04861 1.06808 1.08231 1.10398 1.13614 1.18366 1.23832 1.25958 1.28649 1.31654 1.36058 1.39104 1.41332 1.45231 1.48082 1.50430 1.53676 1.58003 1.73363 1.76943 22.19647 22.23828 22.50463 22.51570 22.52346 22.53837 22.59428 22.61247 22.64103 22.64302 22.71868 22.73271 31.30705 31.34154 31.40094 31.47809 31.53147 41.42745 41.43767 41.53281 41.55548 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 24 25 26 27 28 O O O O N N N N N C C C C C C C C C C C C H H H H H H H -0.193160 -0.168682 -0.191993 -0.185256 -0.221840 0.001928 -0.067459 0.011244 0.017342 -0.114931 0.138700 0.459380 -0.506966 0.494316 0.413830 -0.545568 -0.344152 -0.347373 -0.191949 -0.190660 -0.231343 0.316356 0.340045 0.299180 0.286117 0.241762 0.239831 0.241299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N N C C C C C C C C C C C C -0.193160 -0.168682 -0.191993 -0.185256 -0.221840 0.001928 -0.067459 0.011244 0.017342 -0.114931 0.138700 0.459380 -0.190609 0.494316 0.413830 -0.205523 -0.044972 -0.061256 0.049813 0.049172 0.009955 0.00000 2.91555847e+00 -1.04678323e+00 -2.99955019e-05 3.88687760e+02 1.81988539e+00 2.08463470e+02 -2.93467330e-03 6.10951966e-03 6.53538908e+01 -5.5176 -5.4169 -0.0009 0.0005 0.0007 1.3150 35.8982 39.2484 48.4126 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8924 39.2401 48.4049 58.0489 79.7987 121.1015 139.1296 141.3258 204.5563 214.5194 252.4899 298.7018 332.7905 341.1725 348.0254 373.0151 404.3145 464.2221 479.6329 509.7800 513.5585 563.5262 564.6432 610.3957 653.4447 661.6944 690.4755 692.4626 692.9877 696.9716 716.5934 740.5916 777.0950 782.4808 823.0671 853.5211 894.5624 905.8157 944.4779 948.5076 968.5844 988.3098 992.0471 1001.2980 1007.7369 1018.7668 1052.4532 1066.6866 1078.7412 1116.2710 1176.7363 1180.0853 1184.5884 1198.5796 1208.4374 1273.9958 1284.6993 1315.1514 1325.8370 1353.4136 1379.2366 1390.9803 1394.7354 1453.7322 1470.2337 1475.2167 1497.0082 1565.9504 1598.2889 1604.1988 1621.2341 3142.2861 3155.1538 3169.3759 3185.2769 3187.3318 3189.2841 3195.6889 12.1958 4.3882 9.2413 11.8891 7.1349 7.2926 8.9522 13.4329 7.5757 5.4818 8.7318 5.3961 10.5312 10.6258 8.1083 9.0462 2.8835 11.7436 4.6823 8.9191 4.1547 7.7440 4.9661 6.4516 9.2955 8.0481 2.5908 4.5081 7.9551 5.9040 6.4410 12.8510 1.6898 6.3459 6.9836 1.2456 9.4270 12.0411 1.5157 1.3958 1.4460 6.2537 1.3716 6.0890 1.3285 2.6605 2.8268 2.0700 2.6695 2.6837 1.0693 1.6639 1.2169 7.8610 7.1532 8.8644 4.2505 5.2887 1.3718 4.6064 13.7115 7.5263 10.4624 2.3725 5.2203 2.6269 8.3497 9.2727 6.8780 6.0277 9.2900 1.0863 1.0907 1.0957 1.0954 1.0915 1.0986 1.0940 0.0093 0.0040 0.0128 0.0236 0.0268 0.0630 0.1021 0.1581 0.1868 0.1486 0.3280 0.2837 0.6872 0.7287 0.5786 0.7416 0.2777 1.4911 0.6346 1.3656 0.6456 1.4489 0.9329 1.4163 2.3385 2.0762 0.7278 1.2736 2.2508 1.6898 1.9487 4.1528 0.6012 2.2892 2.7874 0.5346 4.4447 5.8210 0.7966 0.7398 0.7992 3.5989 0.7953 3.5968 0.7949 1.6269 1.8448 1.3877 1.8303 1.9702 0.8724 1.3653 1.0061 6.6537 6.1546 8.4768 4.1333 5.3895 1.4208 4.9714 15.3678 8.5798 11.9913 2.9542 6.6485 3.3682 11.0248 13.3971 10.3520 9.1394 14.3866 6.3198 6.3972 6.4846 6.5483 6.5329 6.5838 6.5823 0.0001 0.0040 0.0577 0.2490 0.1771 4.9321 2.2284 3.0587 0.3814 1.7529 0.0830 0.5466 1.6872 0.6118 0.0032 1.1311 0.0004 1.3139 0.0315 3.9719 11.5877 1.8568 0.0148 0.0755 16.5129 10.8012 58.7945 0.0027 14.9445 11.6974 6.0418 38.6364 68.7427 0.0001 4.7603 0.0128 24.6878 0.9615 18.7297 8.3588 26.2728 2.9603 0.0015 6.9632 0.8238 23.1080 34.1963 40.4251 17.8476 34.7421 0.3281 1.8362 32.3289 343.2224 302.7437 55.7011 3.5321 0.1806 1.0110 21.4883 74.4999 126.7319 3.9444 14.7122 16.4905 40.2726 66.3652 17.3835 2.1071 8.8917 49.3087 0.0458 12.8109 22.7431 0.3779 34.5111 10.5152 11.0530 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.59 0.00 0.00 -0.54 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.30 0.00 0.00 0.22 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.22 0.00 0.00 -0.30 0.00 0.00 0.17 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.39 0.00 0.00 0.42 0.00 0.00 -0.50 0.00 0.00 0.34 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 0.22 0.00 0.00 -0.17 0.00 0.00 0.47 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.25 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 0.39 0.00 0.00 0.32 0.00 0.00 0.10 0.00 0.00 0.23 0.00 0.00 0.57 0.00 0.00 -0.34 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.26 0.00 0.00 0.33 0.18 0.02 0.00 0.18 -0.14 0.00 -0.17 0.07 0.00 -0.04 0.14 0.00 -0.02 -0.13 0.00 -0.01 -0.14 0.00 -0.02 -0.13 0.00 0.14 -0.06 0.00 -0.08 0.07 0.00 -0.01 -0.12 0.00 -0.03 -0.12 0.00 0.04 -0.06 0.00 -0.07 -0.06 0.00 -0.04 -0.01 0.00 -0.02 -0.04 0.00 0.01 -0.01 0.00 -0.14 0.04 0.00 0.11 0.03 0.00 -0.14 0.19 0.00 0.12 0.19 0.00 -0.01 0.27 0.00 -0.13 -0.06 0.00 0.03 0.02 0.00 -0.25 -0.03 0.00 0.21 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