Gaussian 09 GINC-KIMIK2098 CBGUSER 000115200 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.15519999999992 0 1 AuxInfo=1/0/N:14,13,15,12,16,10,9,7,5,8,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s3s7;s8;s5s9;s1s2s4;s7;s1;s9;s12;s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19763.inp" -scrdir="/scratch/" chk=000115200.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000115200 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 5 11 13 6 11 8 16 11 27 28 6 10 7 8 12 9 10 14 17 15 18 19 20 21 22 23 24 16 25 26 1.3709 1.3666 1.4468 1.3786 1.3139 1.3458 1.3548 1.354 1.015 1.0149 1.3902 1.3919 1.418 1.4134 1.4043 1.3932 1.4025 1.4997 1.0843 1.3863 1.0867 1.0933 1.091 1.0933 1.0955 1.0952 1.0952 1.3825 1.0837 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 5 5 11 6 8 11 11 27 1 1 6 2 2 5 6 6 8 3 3 7 8 8 10 5 5 9 1 1 2 7 7 15 1 1 1 19 19 20 9 9 9 22 22 23 12 12 16 3 3 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 11 13 13 11 16 27 28 28 6 10 10 5 7 7 8 12 12 7 9 9 10 14 14 9 17 17 2 4 4 15 18 18 19 20 21 20 21 21 22 23 24 23 24 24 16 25 25 15 26 26 107.748 125.5577 126.694 105.1674 118.2558 121.1447 123.4089 115.4464 104.6233 132.2769 123.0998 110.5703 130.8231 118.6066 119.9749 120.8357 119.1894 121.0888 120.387 118.5242 122.8872 119.8477 117.2651 116.9073 121.6937 121.3989 111.891 119.5607 128.5483 119.3855 121.2201 119.3943 108.3476 110.7944 108.3461 109.316 110.7018 109.3278 112.1026 110.3245 110.3322 107.3453 107.3289 109.2944 117.6518 121.1539 121.1943 124.4287 114.9107 120.6605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 5 5 13 13 5 5 5 11 11 11 11 11 6 6 16 16 8 8 27 27 28 28 1 1 10 10 1 1 6 6 2 2 5 5 6 6 12 12 6 6 8 8 3 3 7 7 8 8 14 14 8 8 8 10 10 10 7 7 18 18 12 12 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 5 5 5 5 11 11 11 11 13 13 13 13 13 13 6 6 11 11 8 8 16 16 11 11 11 11 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 6 10 6 10 2 4 2 4 19 20 21 19 20 21 5 7 1 4 7 9 15 26 1 2 1 2 2 7 2 7 9 17 9 17 8 12 8 12 3 9 3 9 15 18 15 18 10 14 10 14 5 17 5 17 22 23 24 22 23 24 16 25 16 25 3 26 3 26 0.0008 -180.0 -179.8214 0.1779 0.0095 -179.9138 179.8291 -0.0942 -120.0952 -0.18 119.7488 60.1161 -179.9687 -60.0399 0.0159 179.9922 -0.0154 179.8992 0.0191 -179.9904 -0.0205 179.9874 179.9642 0.0552 -0.0723 -179.9813 -0.0103 -179.9899 179.9904 0.0108 179.9859 0.0154 -0.015 -179.9854 -179.9752 0.02 -0.0005 179.9947 179.9859 -0.0048 -0.0094 179.9999 -179.9955 0.003 -0.0003 179.9983 -179.9905 -0.0437 0.0002 179.9471 0.0093 179.9798 -179.9388 0.0317 179.8555 -60.5695 60.296 -0.1947 119.3803 -119.7542 -0.0004 -179.9927 -179.999 0.0088 0.0111 -179.9973 -179.9966 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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= 7260 NPrTT= 37500 LenC2= 6704 LenP2D= 22873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.90D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00770 0.01073 0.01576 0.01636 0.01960 0.01973 0.02026 0.02084 0.02104 0.02136 0.02145 0.02154 0.02156 0.02243 0.02274 0.02291 0.02300 0.02300 0.02310 0.02323 0.02379 0.07138 0.07226 0.07315 0.07641 0.12538 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16168 0.16429 0.22046 0.22510 0.23453 0.23657 0.24930 0.25000 0.25000 0.25000 0.25008 0.25456 0.27140 0.32519 0.34192 0.34218 0.34248 0.34434 0.34460 0.34731 0.35197 0.35370 0.35484 0.35581 0.38053 0.38823 0.39590 0.42125 0.42821 0.43661 0.44946 0.45145 0.45202 0.45846 0.46417 0.47077 0.47867 0.49643 0.50711 0.52429 0.54107 0.54819 0.61259 RFO step: Lambda=-5.42757221D-06. 1 2 0.00104801 0.00000061 0.00000043 0.00000008 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 A48 A49 A50 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 2.67452 2.65810 2.76161 2.66573 2.54829 2.62610 2.54921 2.60885 1.91884 1.91665 2.68414 2.68011 2.69765 2.75163 2.69736 2.74380 2.65093 2.86182 2.07258 2.64239 2.06874 2.09181 2.08024 2.09181 2.08733 2.08763 2.08754 2.70217 2.06904 2.07373 1.85220 2.22611 2.20487 1.81984 2.06422 2.04870 2.14262 2.09187 1.83619 2.30186 2.14514 1.93987 2.25717 2.08614 2.05679 2.15984 2.06655 2.11753 2.05213 2.11353 2.08567 2.08167 2.11584 2.07910 2.12145 2.08264 1.97667 2.12883 2.17769 2.08176 2.07307 2.12835 1.94434 1.90606 1.94440 1.88070 1.90530 1.88087 1.93909 1.93700 1.93696 1.90115 1.90136 1.84549 2.07424 2.11739 2.09156 2.16207 2.02446 2.09665 -0.00008 -3.14153 -3.14021 0.00152 0.00015 -3.14139 3.14031 -0.00123 -2.07760 -0.00224 2.07336 1.06573 3.14108 -1.06649 0.00010 3.14156 -0.00015 3.14138 0.00003 3.14157 -0.00006 3.14156 -3.14148 0.00017 -0.00114 3.14051 -0.00001 -3.14149 3.14145 -0.00002 3.14144 -0.00018 0.00001 3.14157 -3.14145 0.00010 0.00001 3.14156 3.14156 0.00002 0.00001 -3.14153 -3.14157 0.00003 -0.00002 3.14158 -3.14158 -0.00006 -0.00004 3.14148 0.00002 -3.14155 -3.14150 0.00012 3.13966 -1.02543 1.02133 -0.00201 2.11608 -2.12034 0.00000 -3.14157 3.14158 0.00001 0.00004 -3.14157 -3.14157 0.00000 -0.00035 -0.00079 -0.00016 0.00001 -0.00026 0.00019 -0.00038 -0.00007 0.00005 -0.00008 -0.00061 -0.00001 -0.00008 -0.00073 0.00004 -0.00025 0.00001 -0.00008 -0.00012 -0.00027 -0.00002 -0.00005 -0.00011 -0.00006 -0.00013 -0.00003 -0.00003 0.00010 -0.00011 -0.00004 0.00001 -0.00001 0.00000 -0.00046 -0.00008 -0.00007 0.00006 0.00001 -0.00009 -0.00010 0.00019 0.00021 -0.00006 -0.00015 0.00014 -0.00034 0.00020 -0.00004 -0.00004 0.00007 -0.00005 0.00013 -0.00008 -0.00021 0.00004 0.00017 0.00033 0.00003 -0.00035 -0.00010 0.00001 0.00008 -0.00004 0.00017 -0.00005 -0.00005 0.00002 -0.00005 0.00014 0.00000 0.00001 -0.00011 -0.00011 0.00006 -0.00009 0.00015 -0.00006 0.00010 -0.00001 -0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00021 -0.00024 0.00038 0.00021 0.00037 -0.00022 0.00013 0.00000 -0.00009 -0.00043 -0.00022 -0.00007 -0.00028 0.00014 0.00029 -0.00001 -0.00026 0.00003 -0.00034 0.00001 -0.00002 0.00004 -0.00003 -0.00011 -0.00002 -0.00002 0.00018 -0.00004 0.00000 -0.00001 0.00019 -0.00018 0.00003 -0.00005 -0.00081 0.00002 0.00079 0.00018 -0.00021 0.00004 -0.00013 -0.00008 0.00021 -0.00023 0.00027 -0.00004 0.00000 -0.00020 0.00020 -0.00027 -0.00011 0.00038 0.00006 -0.00020 0.00014 -0.00006 0.00025 -0.00019 0.00010 -0.00037 0.00027 0.00005 0.00022 0.00006 -0.00016 -0.00002 -0.00016 0.00009 -0.00007 -0.00007 0.00019 0.00019 -0.00034 -0.00003 0.00027 -0.00025 0.00002 0.00035 -0.00038 0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00000 0.00003 0.00004 0.00005 0.00003 0.00000 0.00000 -0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00029 -0.00022 0.00003 0.00029 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00072 -0.00152 -0.00031 0.00007 -0.00040 0.00036 -0.00069 -0.00010 0.00012 -0.00016 -0.00113 0.00016 -0.00018 -0.00164 0.00010 -0.00049 0.00007 -0.00014 -0.00033 -0.00045 -0.00003 -0.00012 -0.00032 -0.00012 -0.00035 -0.00007 -0.00005 0.00033 -0.00029 -0.00009 -0.00020 0.00006 0.00014 -0.00181 -0.00035 -0.00038 0.00037 0.00001 -0.00047 -0.00043 0.00090 0.00113 -0.00034 -0.00079 0.00048 -0.00133 0.00085 -0.00020 -0.00012 0.00031 -0.00014 0.00051 -0.00037 -0.00076 0.00005 0.00071 0.00135 0.00018 -0.00153 -0.00049 0.00000 0.00049 -0.00019 0.00109 -0.00021 -0.00031 -0.00005 -0.00032 0.00073 0.00014 0.00017 -0.00085 -0.00088 0.00064 -0.00030 0.00082 -0.00052 0.00049 -0.00005 -0.00044 -0.00010 -0.00005 -0.00037 -0.00032 0.00001 0.00006 0.00028 0.00032 -0.00001 0.00017 0.00034 -0.00033 -0.00015 0.00002 -0.00015 -0.00002 0.00008 0.00004 -0.00002 0.00001 0.00006 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 0.00016 0.00005 0.00011 0.00000 -0.00004 -0.00003 0.00002 0.00003 -0.00015 -0.00008 -0.00001 0.00005 0.00004 0.00001 -0.00002 -0.00006 -0.00003 -0.00005 0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00029 -0.00019 0.00080 0.00029 -0.00019 0.00080 0.00000 -0.00003 0.00002 0.00000 -0.00005 0.00000 -0.00003 0.00002 -0.00045 -0.00173 -0.00056 0.00045 -0.00019 0.00073 -0.00090 0.00003 0.00011 -0.00025 -0.00156 -0.00006 -0.00025 -0.00192 0.00025 -0.00020 0.00006 -0.00040 -0.00030 -0.00079 -0.00002 -0.00014 -0.00028 -0.00015 -0.00046 -0.00009 -0.00007 0.00051 -0.00032 -0.00009 -0.00021 0.00025 -0.00004 -0.00178 -0.00041 -0.00119 0.00039 0.00080 -0.00029 -0.00065 0.00094 0.00100 -0.00042 -0.00058 0.00025 -0.00106 0.00081 -0.00020 -0.00031 0.00051 -0.00042 0.00040 0.00001 -0.00070 -0.00015 0.00085 0.00128 0.00043 -0.00172 -0.00039 -0.00037 0.00076 -0.00014 0.00131 -0.00016 -0.00048 -0.00007 -0.00048 0.00082 0.00008 0.00010 -0.00066 -0.00069 0.00029 -0.00032 0.00109 -0.00077 0.00051 0.00030 -0.00082 -0.00008 -0.00005 -0.00040 -0.00036 0.00000 0.00005 0.00031 0.00036 0.00004 0.00020 0.00035 -0.00034 -0.00017 -0.00003 -0.00013 -0.00002 0.00008 0.00003 -0.00002 0.00001 0.00005 0.00001 -0.00007 -0.00002 -0.00007 -0.00002 0.00014 0.00004 0.00011 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00013 -0.00007 -0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00032 0.00010 0.00058 0.00033 0.00010 0.00058 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00002 2.67407 2.65636 2.76106 2.66618 2.54810 2.62682 2.54830 2.60887 1.91896 1.91641 2.68258 2.68005 2.69739 2.74970 2.69761 2.74360 2.65099 2.86142 2.07229 2.64160 2.06872 2.09167 2.07995 2.09167 2.08687 2.08754 2.08747 2.70268 2.06871 2.07364 1.85199 2.22636 2.20483 1.81807 2.06381 2.04750 2.14301 2.09267 1.83590 2.30121 2.14608 1.94087 2.25676 2.08556 2.05704 2.15878 2.06736 2.11733 2.05182 2.11404 2.08526 2.08208 2.11585 2.07839 2.12130 2.08349 1.97796 2.12926 2.17597 2.08137 2.07270 2.12912 1.94420 1.90737 1.94425 1.88022 1.90523 1.88038 1.93992 1.93708 1.93706 1.90049 1.90067 1.84578 2.07392 2.11848 2.09079 2.16259 2.02476 2.09583 -0.00016 -3.14157 -3.14061 0.00116 0.00015 -3.14133 3.14062 -0.00086 -2.07756 -0.00204 2.07371 1.06539 3.14091 -1.06652 -0.00004 3.14154 -0.00007 3.14141 0.00001 3.14158 0.00000 3.14157 -3.14156 0.00016 -0.00122 3.14049 0.00013 -3.14145 3.14156 -0.00001 3.14141 -0.00020 0.00002 -3.14159 -3.14158 0.00003 0.00000 -3.14158 -3.14159 0.00002 -0.00001 -3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14159 -0.00007 -0.00002 3.14150 0.00000 -3.14158 -3.14152 0.00009 3.13999 -1.02533 1.02190 -0.00168 2.11618 -2.11977 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14157 3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000791 0.000147 0.006414 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.876368e-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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 5 11 13 6 11 8 16 11 27 28 6 10 7 8 12 9 10 14 17 15 18 19 20 21 22 23 24 16 25 26 1.4153 1.4066 1.4614 1.4106 1.3485 1.3897 1.349 1.3805 1.0154 1.0142 1.4204 1.4183 1.4275 1.4561 1.4274 1.452 1.4028 1.5144 1.0968 1.3983 1.0947 1.1069 1.1008 1.1069 1.1046 1.1047 1.1047 1.4299 1.0949 1.0974 -DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A48 A49 A50 5 5 11 6 8 11 11 27 1 1 6 2 2 5 6 6 8 3 3 7 8 8 10 5 5 9 1 1 2 7 7 15 1 1 1 19 19 20 9 9 9 22 22 23 12 12 16 3 3 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 11 13 13 11 16 27 28 28 6 10 10 5 7 7 8 12 12 7 9 9 10 14 14 9 17 17 2 4 4 15 18 18 19 20 21 20 21 21 22 23 24 23 24 24 16 25 25 15 26 26 106.1233 127.547 126.3297 104.2694 118.271 117.3817 122.7632 119.8551 105.206 131.8867 122.9073 111.1463 129.3265 119.5273 117.8456 123.7499 118.4045 121.3253 117.5786 121.0961 119.5003 119.2712 121.2285 119.1234 121.5501 119.3265 113.255 121.9728 124.7723 119.2763 118.7781 121.9456 111.4023 109.2095 111.4059 107.7559 109.1657 107.7656 111.1019 110.9818 110.9797 108.9278 108.94 105.7386 118.8452 121.3175 119.8373 123.8776 115.9931 120.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 13 13 5 5 13 13 5 5 5 11 11 11 11 11 6 6 16 16 8 8 27 27 28 28 1 1 10 10 1 1 6 6 2 2 5 5 6 6 12 12 6 6 8 8 3 3 7 7 8 8 14 14 8 8 8 10 10 10 7 7 18 18 12 12 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 5 5 5 5 11 11 11 11 13 13 13 13 13 13 6 6 11 11 8 8 16 16 11 11 11 11 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 6 10 6 10 2 4 2 4 19 20 21 19 20 21 5 7 1 4 7 9 15 26 1 2 1 2 2 7 2 7 9 17 9 17 8 12 8 12 3 9 3 9 15 18 15 18 10 14 10 14 5 17 5 17 22 23 24 22 23 24 16 25 16 25 3 26 3 -0.0044 -179.9962 -179.921 0.0872 0.0084 -179.9883 179.9264 -0.0703 -119.0378 -0.1286 118.795 61.0616 179.9709 -61.1056 0.0055 179.998 -0.0086 179.988 0.0016 179.9987 -0.0032 179.9981 -179.9937 0.01 -0.0655 179.9381 -0.0006 -179.994 179.9921 -0.0013 179.991 -0.0106 0.0004 -180.0011 -179.9916 0.0059 0.0004 -180.0021 -180.0017 0.0012 0.0007 -179.9964 180.0012 0.0019 -0.0014 -180.0007 -179.9992 -0.0035 -0.0021 179.9937 0.0012 -179.9973 -179.9944 0.0071 179.8893 -58.753 58.5176 -0.115 121.2426 -121.4867 -0.0001 180.0012 -180.0008 0.0005 0.0025 -179.9988 180.0012 -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|-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 0 200.15519999999992 AuxInfo=1/0/N:14,13,15,12,16,10,9,7,5,8,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s3s7;s8;s5s9;s1s2s4;s7;s1;s9;s12;s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221004 0.000000 5.477397 4.936161 0.000000 2.350939 2.403537 7.158662 0.000000 1.370858 2.276015 4.135348 3.490287 0.000000 2.185013 1.378647 3.688069 3.471659 1.390229 0.000000 3.527755 2.543069 2.402688 4.840968 2.414757 1.417966 0.000000 4.133576 3.780839 1.345753 5.891244 2.789743 2.451688 1.413356 0.000000 3.718211 4.149478 2.376703 5.846317 2.381391 2.787083 2.412268 1.393167 0.000000 2.526596 3.602407 3.675416 4.816678 1.391866 2.446108 2.830336 2.455546 1.402474 0.000000 1.366624 1.313875 5.816832 1.354039 2.211127 2.138875 3.535539 4.539525 4.522719 3.585318 0.000000 4.634253 3.043380 2.794098 5.444343 3.707573 2.454390 1.404300 2.430139 3.693186 4.234579 4.286241 0.000000 1.446783 3.614493 6.591644 2.899200 2.505821 3.596017 4.870722 5.255585 4.530650 3.151961 2.514711 6.050122 0.000000 4.996102 5.645053 2.823771 7.234504 3.744592 4.286501 3.792892 2.503953 1.499714 2.478540 5.942170 4.934089 5.547501 0.000000 5.891389 4.426734 2.421780 6.829188 4.823689 3.713031 2.409236 2.773950 4.166913 5.053608 5.652294 1.386306 7.267834 5.097385 0.000000 6.184477 5.156881 1.354833 7.524633 4.935728 4.134664 2.717005 2.317958 3.603193 4.773505 6.243435 2.369018 7.441471 4.178534 1.382537 0.000000 2.885210 4.442361 4.549708 5.233424 2.167709 3.429166 3.914676 3.436634 2.174248 1.084344 4.154366 5.318903 2.986383 2.685543 6.110275 5.737206 0.000000 4.740215 2.767659 3.880744 5.054871 4.090258 2.709745 2.175980 3.426106 4.583831 4.892928 4.081129 1.086679 6.186976 5.914075 2.140448 3.357868 5.962395 0.000000 2.069837 3.989048 7.233420 2.892225 3.190528 4.149215 5.450710 5.905142 5.225546 3.878598 2.818466 6.560824 1.093273 6.233945 7.806199 8.040193 3.700635 6.616791 0.000000 2.098592 4.306099 6.403557 3.961044 2.633005 3.950185 5.035417 5.120413 4.149465 2.754245 3.391530 6.339121 1.090964 4.922798 7.437221 7.407385 2.244657 6.648722 1.781713 0.000000 2.069858 3.987179 7.230039 2.892454 3.188650 4.146595 5.447521 5.901955 5.222884 3.876640 2.818002 6.557428 1.093328 6.231841 7.802556 8.036531 3.699750 6.613571 1.798805 1.781888 0.000000 5.027897 6.081256 3.905806 7.359089 3.952529 4.792516 4.576638 3.425023 2.164623 2.564880 6.149599 5.826536 5.289106 1.095491 6.119482 5.259867 2.302739 6.745560 5.960147 4.494388 5.957851 0.000000 5.640538 6.140629 2.817142 7.822216 4.376653 4.785309 4.140073 2.813910 2.142308 3.198206 6.521143 5.140118 6.232085 1.095165 5.130449 4.099887 3.435504 6.153323 6.789640 5.625941 7.020503 1.764892 0.000000 5.643631 6.142223 2.813092 7.824746 4.378998 4.786419 4.139519 2.812233 2.142463 3.200619 6.523696 5.138693 6.234977 1.095243 5.127611 4.095864 3.439030 6.152412 7.024941 5.629072 6.790501 1.764769 1.786507 0.000000 6.788942 5.115712 3.394560 7.482110 5.805218 4.605802 3.402249 3.856989 5.250108 6.118721 6.398804 2.156519 8.197703 6.143853 1.083669 2.153537 7.182129 2.480366 8.701059 8.434462 8.697320 7.181227 6.125595 6.122528 0.000000 7.249344 6.233456 2.062085 8.607399 5.977628 5.218386 3.801269 3.271959 4.437416 5.702845 7.328713 3.365344 8.479654 4.731762 2.149344 1.085319 6.608095 4.272303 9.082999 8.392291 9.079229 5.826859 4.513496 4.508586 2.497282 0.000000 3.279047 2.702458 7.631253 1.015032 4.281192 3.982202 5.244885 6.433416 6.566939 5.652337 2.070117 5.604798 3.914057 8.004966 6.981681 7.832557 6.158932 5.028709 3.850135 4.974969 3.849809 8.214697 8.557592 8.559732 7.506887 8.898959 0.000000 2.609513 3.313072 7.853870 1.014890 3.929364 4.211787 5.620859 6.544064 6.308232 5.131752 2.092061 6.348862 2.606345 7.605166 7.725601 8.333214 5.348064 6.027322 2.425544 3.694598 2.427630 7.587269 8.226887 8.229887 8.425903 9.418524 1.716255 0.000000 1.0437990 0.4134470 0.2972730 -9.95376 -9.92468 -9.91436 -9.91312 -9.91036 -9.89948 -9.89895 -9.89652 -9.89409 -9.89185 -9.86497 -0.97109 -0.86086 -0.85250 -0.83209 -0.76382 -0.72793 -0.69362 -0.67688 -0.66537 -0.61247 -0.59087 -0.57541 -0.54195 -0.52930 -0.50067 -0.49140 -0.46497 -0.45346 -0.44994 -0.43958 -0.42229 -0.39865 -0.39037 -0.38677 -0.37361 -0.36697 -0.36636 -0.34778 -0.33791 -0.31884 -0.30702 -0.30537 -0.30040 -0.26571 -0.25431 -0.22980 -0.21221 -0.20109 -0.18331 -0.16177 -0.06331 -0.02620 0.00961 0.03345 0.04432 0.07134 0.07292 0.08857 0.09672 0.10582 0.11926 0.12828 0.13492 0.15267 0.15329 0.16016 0.16906 0.17045 0.18233 0.19426 0.19515 0.20719 0.21130 0.22225 0.22608 0.23754 0.24335 0.24867 0.26354 0.26446 0.27010 0.28347 0.28408 0.29114 0.29567 0.30468 0.32017 0.32619 0.33387 0.33426 0.34812 0.35703 0.36466 0.36852 0.38331 0.39090 0.39313 0.39934 0.41070 0.41577 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2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15904 0.83107 0.82469 0.65940 0.98939 0.97794 1.18111 0.08398 0.07445 0.42678 1.15958 0.83048 0.87054 0.72085 0.89925 1.13524 0.94922 -0.12297 0.27758 0.30609 1.15969 0.83034 0.88448 0.73336 1.01041 1.10545 0.83184 0.00585 0.13217 0.28463 1.15896 0.83146 0.81256 0.72018 0.95838 0.99360 1.23447 0.15790 0.20432 0.55893 1.17419 0.81382 0.76112 0.25711 0.81987 0.98110 0.85740 -0.09283 -0.14443 0.20930 1.17418 0.81377 0.75471 0.41030 0.93116 0.87447 0.84840 -0.03229 0.21438 0.22965 1.17424 0.81374 0.75665 0.38874 0.93028 0.93845 0.79059 -0.20041 -0.19246 0.21287 1.17421 0.81369 0.76241 0.36069 0.88790 0.95065 0.81593 0.11378 0.20428 0.22077 1.17432 0.81385 0.75628 0.36116 0.91852 0.92057 0.77385 -0.27233 -0.20525 0.19543 1.17428 0.81400 0.74426 0.54251 0.92585 0.92509 0.80438 0.24653 0.22011 0.26493 1.17423 0.81423 0.77696 0.16737 0.89951 0.84033 0.86420 -0.00819 0.22718 0.17232 1.17435 0.81397 0.75633 0.54128 0.94523 0.95327 0.72998 0.04932 0.16875 0.21820 1.17417 0.81435 0.73365 0.71601 0.87439 0.88506 0.96488 0.15356 0.16452 0.19185 1.17415 0.81427 0.72577 0.71024 0.93174 0.88296 0.93633 0.20653 0.19347 0.25124 1.17432 0.81410 0.75387 0.49184 0.93804 0.94346 0.76940 -0.03493 0.09396 0.25043 1.17437 0.81412 0.76753 0.48238 0.96128 0.88903 0.75897 0.17730 0.14746 0.22703 0.52115 0.24014 0.51743 0.20359 0.51540 0.24391 0.51426 0.23016 0.51536 0.24381 0.51845 0.27470 0.51136 0.24872 0.51131 0.24868 0.51913 0.24780 0.52321 0.23582 0.48789 0.17392 0.49401 0.17444 -6.7596 0.7538 -0.0038 6.8015 -66.6173 -86.0263 -97.1663 -7.5733 0.0143 0.0046 16.6527 -2.7563 -13.8963 -7.5733 0.0143 0.0046 -135.4799 -16.2493 0.0166 -8.9174 -41.6341 -0.0503 2.9092 -0.8903 -0.0092 0.0026 -2596.4061 -1340.6969 -114.4523 3.4428 -0.0217 -13.8303 0.0275 -0.0192 0.0153 -668.6225 -594.2360 -275.4114 0.0371 0.0156 2.9210 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 0 200.15519999999992 AuxInfo=1/0/N:14,13,15,12,16,10,9,7,5,8,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s3s7;s8;s5s9;s1s2s4;s7;s1;s9;s12;s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301040 0.000000 5.587283 5.032665 0.000000 2.437404 2.418225 7.278643 0.000000 1.415294 2.335178 4.196994 3.578948 0.000000 2.252799 1.410644 3.754382 3.524720 1.420387 0.000000 3.609258 2.565178 2.481014 4.889700 2.460478 1.427533 0.000000 4.198254 3.829888 1.389672 5.966426 2.808156 2.469794 1.456098 0.000000 3.804199 4.265744 2.430567 5.984465 2.432261 2.872847 2.532243 1.451957 0.000000 2.587431 3.683833 3.711900 4.940155 1.418251 2.493547 2.894895 2.466178 1.402810 0.000000 1.406604 1.348499 5.920750 1.380542 2.255500 2.178556 3.581066 4.593800 4.623925 3.656810 0.000000 4.766138 3.115989 2.858400 5.529696 3.794645 2.517810 1.427383 2.476896 3.816736 4.320783 4.387069 0.000000 1.461382 3.702050 6.728510 3.003398 2.580614 3.683945 4.980464 5.351979 4.639330 3.254411 2.559249 6.201564 0.000000 5.122329 5.779328 2.837192 7.413622 3.834696 4.386940 3.906911 2.559659 1.514410 2.542468 6.075628 5.035234 5.713005 0.000000 6.015416 4.508575 2.452532 6.925003 4.895795 3.771834 2.438182 2.804502 4.256156 5.112197 5.757216 1.398295 7.411926 5.150132 0.000000 6.310694 5.265702 1.348981 7.650218 5.007808 4.210642 2.786186 2.350906 3.663368 4.816035 6.363943 2.434989 7.588292 4.185306 1.429927 0.000000 2.939470 4.534721 4.590877 5.376793 2.200482 3.487585 3.991645 3.460771 2.162843 1.096764 4.232582 5.417478 3.089317 2.746116 6.178897 5.783670 0.000000 4.858584 2.819186 3.953010 5.112558 4.165841 2.756895 2.177242 3.467849 4.702981 4.972853 4.166580 1.094730 6.319890 6.018092 2.184846 3.445821 6.055491 0.000000 2.131095 4.125824 7.402429 3.045502 3.299236 4.280354 5.598633 6.033552 5.357196 3.999807 2.915254 6.756787 1.106939 6.413267 7.994387 8.226032 3.809754 6.798913 0.000000 2.099055 4.387761 6.523580 4.067863 2.687342 4.025900 5.140258 5.205183 4.232968 2.840146 3.432163 6.479367 1.100814 5.075174 7.565515 7.533168 2.336829 6.771058 1.783345 0.000000 2.131140 4.125327 7.400300 3.046951 3.297977 4.279092 5.596962 6.031574 5.355238 3.998152 2.915580 6.755187 1.106939 6.411238 7.992549 8.223954 3.808280 6.797609 1.804210 1.783456 0.000000 5.165937 6.235172 3.929730 7.567991 4.058356 4.909539 4.702832 3.485891 2.172096 2.644786 6.301272 5.945178 5.471466 1.104569 6.186787 5.278698 2.382150 6.867722 6.148230 4.666114 6.145769 0.000000 5.783408 6.274237 2.797918 8.008614 4.477458 4.884443 4.241497 2.859488 2.170707 3.277431 6.663544 5.217189 6.420854 1.104725 5.150747 4.066729 3.523372 6.237245 6.998593 5.805933 7.220306 1.797811 0.000000 5.784849 6.274425 2.794691 8.009676 4.478405 4.884418 4.240379 2.857830 2.170643 3.278744 6.664451 5.215415 6.422548 1.104676 5.148117 4.063462 3.525555 6.235760 7.223583 5.808209 6.998325 1.797909 1.761468 0.000000 6.939270 5.222647 3.423187 7.601276 5.899383 4.687097 3.443648 3.898091 5.349146 6.193638 6.532472 2.178428 8.365394 6.196741 1.094887 2.191203 7.266239 2.546641 8.916416 8.583280 8.914627 7.250273 6.140014 6.137229 0.000000 7.388381 6.352580 2.078827 8.743816 6.063817 5.307047 3.883403 3.328076 4.509044 5.759856 7.461181 3.431735 8.640426 4.743552 2.196406 1.097370 6.667436 4.363251 9.281307 8.533147 9.279132 5.846888 4.479152 4.475437 2.525504 0.000000 3.332988 2.624714 7.653910 1.015407 4.307127 3.948421 5.189843 6.416222 6.631776 5.712528 2.055816 5.578272 4.016493 8.106999 6.969844 7.857009 6.253208 4.975697 4.019825 5.073094 4.021068 8.357077 8.659902 8.660685 7.519155 8.931768 0.000000 2.695809 3.335529 7.994422 1.014249 4.035994 4.278931 5.689761 6.640981 6.466613 5.283047 2.109526 6.447452 2.727188 7.816946 7.833594 8.473430 5.525364 6.092176 2.586531 3.827316 2.589730 7.833633 8.449841 8.451473 8.553672 9.570690 1.756448 0.000000 1.0014300 0.3981308 0.2859079 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= 180 180 180 180 180 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 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= 7260 NPrTT= 37500 LenC2= 6667 LenP2D= 22661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.26D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -682.334664055515 -682.387068215829 -0.052404160313 -682.534501899543 -0.147433683714 -682.548083139146 -0.013581239603 -682.583761373389 -0.035678234243 -682.585154837224 -0.001393463835 -682.585246639595 -0.000091802371 -682.585266047306 -0.000019407711 -682.585272410587 -0.000006363281 -682.585204516740 0.000067893848 -682.585204699879 -0.000000183140 -682.585204767448 -0.000000067568 -682.585204890812 -0.000000123365 -682.585204908205 -0.000000017393 -682.585204909168 -0.000000000963 -682.585204909194 -0.000000000026 -682.585204909215 -0.000000000021 -682.585204909203 0.000000000012 -682.585204909 18 6.806019396880e+02 -3.686939705121e+03 1.274831514989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 2818572288 MDV= 2673600829 LenX= 2673600829 LenY= 2673566532 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65942097e+00 2.96586547e-01 -1.48220203e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017362997 0.033663372 -0.000007754 0.013938550 -0.043027097 0.000003485 0.037937268 -0.001548075 -0.000030809 -0.031062725 -0.018880321 0.000004477 0.004589763 0.007568904 -0.000031020 0.022159727 -0.001628396 0.000059448 -0.021133965 -0.030336611 0.000001466 -0.010434740 -0.013804588 -0.000000058 -0.020227284 0.054078428 0.000044709 0.013712424 -0.001793320 0.000005223 -0.011805585 0.002539478 -0.000073813 0.001572192 -0.016119107 0.000004973 -0.002068174 -0.007819724 0.000035531 0.002356942 0.004164825 -0.000130950 -0.010154848 -0.021713332 -0.000017641 0.018656070 0.034115640 0.000022707 0.000082648 0.007664913 -0.000003894 -0.007284021 -0.001654462 0.000001619 -0.008832898 0.004728440 0.005456944 0.001749446 0.004280152 -0.000000624 -0.008786093 0.004721344 -0.005483964 -0.005408535 0.003603330 0.000009259 0.008161439 0.000499267 0.001705164 0.008140266 0.000471554 -0.001601035 0.004308199 -0.005750364 0.000001432 0.008345404 -0.000066853 0.000001180 0.006338361 -0.001423307 0.000004749 0.002513165 0.003465909 0.000019194 0.054078428 0.013517244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.606177904046 -682.606220956803 -0.000043052757 -682.606203226836 0.000017729967 -682.606228124785 -0.000024897949 -682.606228832507 -0.000000707722 -682.606228853580 -0.000000021074 -682.606228865797 -0.000000012216 -682.606228866556 -0.000000000759 -682.606228866632 -0.000000000077 -682.606228866666 -0.000000000033 -682.606228866645 0.000000000021 -682.606228867 11 6.793115312599e+02 -3.645387043870e+03 1.254874267385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 2818572288 MDV= 2673600829 LenX= 2673600829 LenY= 2673566532 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.058504 -14.028194 -13.980722 -13.977036 -10.001245 -9.958210 -9.936730 -9.925255 -9.920220 -9.919835 -9.909337 -9.905744 -9.904539 -9.904296 -9.899945 -9.873161 -0.946188 -0.848471 -0.843866 -0.818661 -0.754431 -0.721181 -0.685554 -0.671095 -0.657572 -0.608724 -0.581780 -0.567023 -0.537663 -0.524900 -0.493857 -0.489261 -0.464318 -0.447600 -0.436829 -0.434725 -0.419216 -0.389629 -0.384420 -0.377671 -0.374909 -0.364797 -0.358338 -0.347129 -0.331949 -0.323349 -0.317979 -0.299876 -0.299714 -0.264134 -0.248902 -0.228606 -0.217880 -0.199708 -0.187083 -0.163658 -0.064734 -0.033404 -0.002688 0.031016 0.032281 0.060024 0.065158 0.089163 0.095269 0.104712 0.114889 0.121627 0.126567 0.146014 0.148277 0.149271 0.157215 0.166471 0.174980 0.183962 0.190751 0.196749 0.204065 0.212887 0.214716 0.229459 0.233537 0.240111 0.250244 0.263342 0.263576 0.275058 0.281179 0.284293 0.284575 0.307961 0.311303 0.312203 0.328934 0.333496 0.342381 0.346842 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.05850 -14.02819 -13.98072 -13.97704 -10.00124 -9.95821 -9.93673 -9.92526 -9.92022 -9.91984 -9.90934 -9.90574 -9.90454 -9.90430 -9.89994 -9.87316 -0.94619 -0.84847 -0.84387 -0.81866 -0.75443 -0.72118 -0.68555 -0.67109 -0.65757 -0.60872 -0.58178 -0.56702 -0.53766 -0.52490 -0.49386 -0.48926 -0.46432 -0.44760 -0.43683 -0.43473 -0.41922 -0.38963 -0.38442 -0.37767 -0.37491 -0.36480 -0.35834 -0.34713 -0.33195 -0.32335 -0.31798 -0.29988 -0.29971 -0.26413 -0.24890 -0.22861 -0.21788 -0.19971 -0.18708 -0.16366 -0.06473 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15913 0.83110 0.81994 0.70332 0.96697 0.95701 1.17741 0.09646 0.09073 0.43329 1.15973 0.83036 0.87858 0.75869 0.88146 1.10600 0.94235 -0.08400 0.28725 0.31915 1.15976 0.83029 0.88713 0.75301 0.98734 1.10775 0.82561 0.01755 0.13588 0.29211 1.15899 0.83146 0.81255 0.72815 0.95174 0.98736 1.23171 0.16336 0.20574 0.55970 1.17429 0.81392 0.75745 0.30973 0.79429 0.96065 0.85232 -0.09433 -0.13888 0.21708 1.17427 0.81382 0.75286 0.46189 0.91772 0.86110 0.83741 -0.04442 0.18209 0.23611 1.17431 0.81381 0.75324 0.43476 0.91685 0.92066 0.78567 -0.21385 -0.20841 0.21901 1.17436 0.81377 0.75475 0.47815 0.85852 0.92354 0.79710 0.10215 0.16625 0.23147 1.17439 0.81391 0.75554 0.39165 0.90985 0.89965 0.76564 -0.24254 -0.18999 0.20047 1.17432 0.81403 0.74384 0.55474 0.91975 0.91550 0.80151 0.21086 0.20498 0.27088 1.17436 0.81427 0.77763 0.19867 0.88152 0.82026 0.84630 -0.00941 0.19748 0.18433 1.17439 0.81401 0.75627 0.54614 0.93671 0.94044 0.73086 0.05811 0.16277 0.22499 1.17421 0.81441 0.73131 0.72339 0.86945 0.87467 0.95785 0.15631 0.16182 0.20087 1.17419 0.81429 0.72445 0.72098 0.92282 0.87620 0.93319 0.20684 0.19358 0.25040 1.17439 0.81414 0.75370 0.51451 0.92495 0.92820 0.76168 -0.02910 0.09101 0.25632 1.17442 0.81415 0.76814 0.50066 0.95075 0.87905 0.75314 0.16673 0.14648 0.23080 0.51556 0.25434 0.51302 0.21229 0.50965 0.24999 0.51037 0.23600 0.50963 0.24982 0.51340 0.28484 0.50665 0.25050 0.50664 0.25036 0.51427 0.26191 0.51740 0.24989 0.48663 0.17330 0.49342 0.17810 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.235348 -0.079563 0.003572 -0.630749 0.353480 -0.192838 0.403953 -0.300055 0.521424 -0.610412 0.114587 -0.344704 -0.664284 -0.816939 -0.189806 -0.384324 0.230100 0.274686 0.240359 0.253631 0.240547 0.201761 0.242857 0.242997 0.223812 0.232714 0.340063 0.328479 0.00000 -2.54358467e+00 3.43409827e-01 -2.26210792e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4651 0.8729 -0.0006 6.5238 -65.4145 -85.3513 -98.3510 -7.4747 0.0016 -0.0032 17.6244 -2.3124 -15.3121 -7.4747 0.0016 -0.0032 -132.0556 -14.7227 0.0587 -8.7815 -37.4817 0.0225 3.5343 -0.6245 0.0173 0.0181 -2668.3447 -1386.2351 -116.8986 -14.5401 -0.4061 -13.7230 -0.0066 -0.2740 -0.0119 -688.4425 -620.7694 -288.1186 -0.0724 -0.0714 0.2794 0 -682.6062289 3.669E-9 2.827E-4 13.1033392,-1.719194,-11.3841451,-5.5572327,0.0011783,-0.0023804 C01 [X(C12H12N4)] -2.5435847 0.3434098 -0.0002262 @ -0.000042421 -0.000677191 -0.000027877 -0.000264851 -0.000452490 -0.000004546 0.000417343 -0.000282868 -0.000002611 0.000014109 0.000059236 -0.000003809 0.000295086 -0.000618629 0.000002970 -0.000600783 0.000444240 0.000010396 0.000594546 0.000934784 0.000003558 -0.000842483 -0.000411102 0.000004060 0.000334852 -0.000338159 0.000000672 -0.000166674 0.000399806 -0.000007762 0.000558381 0.001081503 0.000010485 0.000088601 -0.000163573 -0.000001543 0.000228153 0.000014852 0.000015839 -0.000139195 -0.000096319 0.000006746 -0.000286212 -0.000294315 -0.000002077 -0.000205234 0.000469795 0.000002875 -0.000003257 -0.000133985 0.000000808 -0.000019599 0.000033824 0.000000561 0.000047670 0.000002532 -0.000033888 -0.000143813 -0.000053420 -0.000000901 0.000048809 0.000002054 0.000034303 0.000178553 -0.000041271 0.000000351 -0.000084012 0.000060023 0.000020283 -0.000082952 0.000066229 -0.000029154 0.000031639 0.000146171 0.000000378 -0.000044561 -0.000042342 -0.000000027 0.000038692 -0.000048763 -0.000001059 0.000049612 -0.000060622 0.000000969 200.15519999999992 AuxInfo=1/0/N:14,13,15,12,16,10,9,7,5,8,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s3s7;s8;s5s9;s1s2s4;s7;s1;s9;s12;s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000115200 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:14,13,15,12,16,10,9,7,5,8,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s3s7;s8;s5s9;s1s2s4;s7;s1;s9;s12;s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21783.inp" -scrdir="/scratch/" chk=000115200-Freq.chk nprocshared=12 mem=21GB #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 000115200 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001067 0.000282 0.005449 0.001708 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.261720e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.5949513709 184 432 184 56 56 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 0 200.15519999999992 AuxInfo=1/0/N:14,13,15,12,16,10,9,7,5,8,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s3s7;s8;s5s9;s1s2s4;s7;s1;s9;s12;s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301041 0.000000 5.587283 5.032665 0.000000 2.437404 2.418225 7.278643 0.000000 1.415294 2.335179 4.196994 3.578948 0.000000 2.252799 1.410644 3.754382 3.524720 1.420387 0.000000 3.609258 2.565177 2.481014 4.889700 2.460478 1.427533 0.000000 4.198255 3.829889 1.389671 5.966426 2.808156 2.469795 1.456098 0.000000 3.804199 4.265745 2.430567 5.984465 2.432262 2.872847 2.532244 1.451958 0.000000 2.587432 3.683834 3.711900 4.940156 1.418251 2.493547 2.894895 2.466178 1.402810 0.000000 1.406604 1.348498 5.920749 1.380542 2.255500 2.178556 3.581066 4.593800 4.623925 3.656810 0.000000 4.766138 3.115989 2.858400 5.529696 3.794646 2.517810 1.427383 2.476896 3.816736 4.320783 4.387069 0.000000 1.461382 3.702051 6.728510 3.003398 2.580614 3.683946 4.980465 5.351979 4.639330 3.254411 2.559250 6.201564 0.000000 5.122329 5.779328 2.837192 7.413622 3.834696 4.386941 3.906911 2.559659 1.514410 2.542468 6.075628 5.035235 5.713005 0.000000 6.015417 4.508576 2.452532 6.925004 4.895796 3.771835 2.438182 2.804502 4.256156 5.112197 5.757216 1.398295 7.411926 5.150133 0.000000 6.310695 5.265702 1.348982 7.650219 5.007809 4.210642 2.786187 2.350906 3.663369 4.816036 6.363943 2.434990 7.588293 4.185307 1.429927 0.000000 2.939470 4.534722 4.590878 5.376793 2.200482 3.487585 3.991646 3.460772 2.162843 1.096764 4.232582 5.417479 3.089316 2.746116 6.178898 5.783671 0.000000 4.858584 2.819186 3.953010 5.112558 4.165842 2.756896 2.177242 3.467850 4.702981 4.972853 4.166580 1.094731 6.319891 6.018093 2.184846 3.445821 6.055492 0.000000 2.131095 4.125824 7.402429 3.045503 3.299235 4.280354 5.598633 6.033552 5.357196 3.999807 2.915255 6.756787 1.106939 6.413267 7.994387 8.226032 3.809753 6.798914 0.000000 2.099055 4.387761 6.523580 4.067864 2.687342 4.025900 5.140258 5.205183 4.232968 2.840146 3.432164 6.479367 1.100814 5.075174 7.565516 7.533168 2.336828 6.771058 1.783345 0.000000 2.131141 4.125328 7.400301 3.046952 3.297977 4.279092 5.596962 6.031574 5.355239 3.998153 2.915581 6.755188 1.106940 6.411238 7.992550 8.223955 3.808280 6.797610 1.804211 1.783456 0.000000 5.165937 6.235172 3.929730 7.567991 4.058356 4.909539 4.702832 3.485892 2.172096 2.644785 6.301271 5.945179 5.471466 1.104569 6.186788 5.278699 2.382150 6.867722 6.148229 4.666113 6.145769 0.000000 5.783408 6.274237 2.797918 8.008614 4.477458 4.884443 4.241498 2.859488 2.170706 3.277431 6.663544 5.217189 6.420853 1.104724 5.150747 4.066729 3.523372 6.237245 6.998593 5.805932 7.220306 1.797811 0.000000 5.784850 6.274425 2.794691 8.009676 4.478406 4.884418 4.240379 2.857830 2.170643 3.278744 6.664451 5.215415 6.422548 1.104676 5.148117 4.063462 3.525556 6.235760 7.223583 5.808209 6.998325 1.797910 1.761468 0.000000 6.939270 5.222646 3.423188 7.601275 5.899383 4.687097 3.443648 3.898091 5.349146 6.193638 6.532471 2.178427 8.365394 6.196741 1.094886 2.191203 7.266239 2.546640 8.916415 8.583279 8.914627 7.250274 6.140015 6.137229 0.000000 7.388381 6.352581 2.078827 8.743816 6.063817 5.307047 3.883403 3.328075 4.509044 5.759856 7.461180 3.431735 8.640426 4.743552 2.196406 1.097370 6.667436 4.363252 9.281307 8.533147 9.279132 5.846889 4.479152 4.475437 2.525505 0.000000 3.332987 2.624714 7.653909 1.015406 4.307127 3.948420 5.189843 6.416222 6.631776 5.712528 2.055815 5.578272 4.016493 8.106999 6.969844 7.857009 6.253208 4.975698 4.019825 5.073094 4.021068 8.357077 8.659902 8.660684 7.519154 8.931768 0.000000 2.695809 3.335529 7.994422 1.014249 4.035994 4.278931 5.689760 6.640981 6.466613 5.283047 2.109526 6.447452 2.727189 7.816946 7.833595 8.473430 5.525364 6.092176 2.586532 3.827316 2.589730 7.833633 8.449841 8.451473 8.553671 9.570690 1.756448 0.000000 C12H12N4 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 0 200.15519999999992 AuxInfo=1/0/N:14,13,15,12,16,10,9,7,5,8,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s3s7;s8;s5s9;s1s2s4;s7;s1;s9;s12;s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0014297 0.3981308 0.2859078 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= 7260 NPrTT= 37500 LenC2= 6667 LenP2D= 22661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.26D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -682.371880801077 -682.404035607915 -0.032154806838 -682.551274055610 -0.147238447695 -682.557083658945 -0.005809603335 -682.604029876855 -0.046946217910 -682.605951660005 -0.001921783150 -682.606144789426 -0.000193129421 -682.606192307540 -0.000047518114 -682.606202084581 -0.000009777041 -682.606233313789 -0.000031229208 -682.606233519781 -0.000000205991 -682.606233611501 -0.000000091720 -682.606233710554 -0.000000099053 -682.606233719796 -0.000000009243 -682.606233720617 -0.000000000821 -682.606233720681 -0.000000000064 -682.606233720657 0.000000000024 -682.606233720673 -0.000000000016 -682.606233721 18 6.793115192260e+02 -3.645386942837e+03 1.254874238520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148138220. IVT= 123790 IEndB= 123790 NGot= 2818572288 MDV= 2673599789 LenX= 2673599789 LenY= 2673565492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 7.32D+02 1.45D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.68D+02 2.92D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 9.96D-01 9.80D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 5.02D-04 2.59D-03. 63 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 4.58D-08 2.82D-05. 13 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 8.14D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.76D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.857 5.097 177.150 0.033 -0.007 70.787 513.181 7.779 377.655 0.061 -0.025 110.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1286.700S 2017-08-29T04:46:15.000+02:00 -14.05851 -14.02819 -13.98072 -13.97703 -10.00124 -9.95821 -9.93673 -9.92526 -9.92022 -9.91984 -9.90934 -9.90574 -9.90454 -9.90430 -9.89994 -9.87316 -0.94619 -0.84847 -0.84386 -0.81866 -0.75443 -0.72118 -0.68555 -0.67109 -0.65757 -0.60872 -0.58178 -0.56702 -0.53766 -0.52490 -0.49386 -0.48926 -0.46432 -0.44760 -0.43683 -0.43473 -0.41922 -0.38963 -0.38442 -0.37767 -0.37491 -0.36480 -0.35834 -0.34713 -0.33195 -0.32335 -0.31798 -0.29987 -0.29971 -0.26413 -0.24890 -0.22860 -0.21788 -0.19971 -0.18708 -0.16366 -0.06473 -0.03340 -0.00269 0.03102 0.03228 0.06002 0.06516 0.08917 0.09527 0.10471 0.11489 0.12163 0.12657 0.14602 0.14828 0.14927 0.15722 0.16647 0.17498 0.18396 0.19075 0.19675 0.20407 0.21289 0.21472 0.22946 0.23354 0.24011 0.25024 0.26335 0.26357 0.27506 0.28118 0.28429 0.28457 0.30797 0.31131 0.31221 0.32894 0.33350 0.34238 0.34684 0.35004 0.35697 0.36979 0.37646 0.38162 0.38892 0.39743 0.40993 0.41305 0.42433 0.43101 0.43659 0.44061 0.45766 0.46102 0.47922 0.48064 0.48770 0.49466 0.51824 0.52735 0.53081 0.58258 0.58273 0.60045 0.61819 0.62645 0.63313 0.64725 0.66525 0.68390 0.68485 0.69454 0.70843 0.73238 0.76937 0.77230 0.78312 0.84134 0.85895 0.87404 0.88571 0.91087 0.92282 0.93617 0.95160 0.97332 0.98296 1.00078 1.02874 1.03638 1.06230 1.08580 1.09549 1.10389 1.11128 1.15084 1.17712 1.18483 1.19718 1.21100 1.24036 1.26587 1.34057 1.35574 1.38746 1.42024 1.46012 1.51036 1.54912 22.30317 22.46044 22.48854 22.52428 22.56751 22.61307 22.62927 22.66387 22.69682 22.73633 22.76216 22.81845 31.45651 31.50668 31.57204 31.58285 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.235401 -0.079558 0.003563 -0.630746 0.353544 -0.192847 0.403958 -0.300028 0.521386 -0.610457 0.114629 -0.344710 -0.664281 -0.816943 -0.189809 -0.384312 0.230089 0.274686 0.240363 0.253631 0.240551 0.201764 0.242861 0.243000 0.223812 0.232718 0.340060 0.328477 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 N N N N C C C C C C C C C C C C -0.235401 -0.079558 0.003563 0.037790 0.353544 -0.192847 0.403958 -0.300028 0.521386 -0.380368 0.114629 -0.070024 0.070264 -0.129317 0.034003 -0.151594 0.00000 2.53695508e+00 3.89269196e-01 2.26377392e-04 2.53856739e+02 5.09653287e+00 1.77150193e+02 3.25013002e-02 -7.02647654e-03 7.07871499e+01 -74.8286 -4.0375 -0.0006 -0.0004 0.0008 7.6400 9.6657 76.8004 97.1078 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 -74.8146 76.7987 97.1074 115.4628 129.4937 142.5934 180.9884 198.3278 237.6890 251.5418 275.3909 314.8537 351.4086 374.1749 412.1420 426.6714 435.8120 483.5660 521.3724 525.3824 611.0844 612.4932 628.9325 649.9669 685.9553 733.6148 750.3925 799.0210 801.7806 846.9778 853.9713 861.9771 937.2127 971.9557 990.3958 990.7247 1017.0971 1031.7566 1050.1686 1063.1073 1094.9513 1119.3954 1145.1991 1180.1094 1216.4702 1245.0065 1259.4013 1313.5216 1344.2339 1382.5986 1393.0805 1402.0406 1409.0878 1418.4400 1449.9216 1453.8688 1463.7909 1473.0988 1476.6573 1484.2443 1508.3951 1554.0567 1570.7974 1596.4885 1614.4401 1643.8629 2969.2459 2983.5726 3043.6786 3068.4479 3082.5402 3109.1245 3113.0034 3121.2088 3143.7601 3165.7860 3580.5896 3726.8404 1.1210 2.4359 4.0469 1.6133 1.0725 2.9976 4.1443 3.1931 3.3838 2.8799 2.8273 4.6384 4.4267 4.1063 6.1148 2.8737 1.3335 4.9453 4.3184 5.4672 3.0221 3.8133 4.8575 6.4026 9.6045 6.3138 6.0639 6.3172 1.4298 2.7340 4.1839 1.7358 1.4322 3.2211 1.8135 1.3676 2.5161 2.5006 1.5592 2.7408 2.3959 1.3082 1.3721 2.0927 1.9987 2.3339 5.0231 4.5584 3.8175 2.1158 2.3495 1.3764 2.3229 3.6490 1.0464 2.4101 1.7912 1.7167 1.0407 1.1382 3.4219 2.7447 3.6835 7.0437 2.7156 3.2312 1.0368 1.0359 1.1023 1.0966 1.1008 1.0963 1.0890 1.0910 1.0896 1.0997 1.0449 1.1048 0.0037 0.0085 0.0225 0.0127 0.0106 0.0359 0.0800 0.0740 0.1126 0.1074 0.1263 0.2709 0.3221 0.3387 0.6120 0.3082 0.1492 0.6813 0.6916 0.8891 0.6649 0.8429 1.1321 1.5936 2.6627 2.0021 2.0118 2.3762 0.5416 1.1556 1.7977 0.7599 0.7412 1.7929 1.0480 0.7909 1.5336 1.5684 1.0132 1.8251 1.6924 0.9658 1.0602 1.7171 1.7426 2.1315 4.6941 4.6338 4.0642 2.3830 2.6864 1.5940 2.7175 4.3256 1.2960 3.0014 2.2612 2.1949 1.3370 1.4774 4.5872 3.9055 5.3549 10.5775 4.1702 5.1445 5.3857 5.4331 6.0166 6.0831 6.1630 6.2438 6.2176 6.2623 6.3446 6.4936 7.8930 9.0413 37.3500 0.3481 0.1239 36.3456 5.9833 42.7785 4.8134 25.4815 14.5038 0.7651 4.5194 5.7982 0.4132 37.0987 0.3481 11.4385 128.0665 2.9191 0.2858 0.6668 0.8338 5.6539 15.6391 4.1239 8.1127 1.2867 1.6590 3.3036 54.8204 0.1232 1.2894 28.2167 0.0068 21.2178 17.8531 1.2830 1.1363 3.3819 7.7976 1.1631 9.7165 0.4270 3.1269 29.9547 9.3028 9.2214 17.3028 8.1548 47.7751 32.1200 54.4755 22.4094 14.2913 9.0478 11.1843 41.7352 49.3938 33.5287 13.9907 21.8508 7.0696 114.3562 39.9836 27.0840 140.1324 445.5358 78.7615 42.3756 28.0539 15.2015 21.2820 7.9619 26.4796 21.5761 14.0855 25.4229 133.2769 41.2775 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.06 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