Gaussian 09 GINC-KIMIK2026 CBGUSER 000073812 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:13,8,5,14,15,11,12,4,6,7,9,10,3,1,2/E:(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s6;s5;s1s3s6;s2s3s7;s6;s7;s8;s11;s12s14;s4;s4;s5;s5;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10180.inp" -scrdir="/scratch/" chk=000073812.chk nprocshared=4 mem=7GB #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 000073812 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 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 13 13 13 14 14 15 9 10 4 9 10 5 16 17 8 18 19 7 9 11 10 12 13 20 21 14 22 15 23 24 25 26 15 27 28 1.2169 1.217 1.4495 1.3791 1.3789 1.5251 1.0958 1.0961 1.5303 1.0974 1.0975 1.387 1.4624 1.3797 1.4626 1.3798 1.5209 1.0963 1.096 1.3977 1.0836 1.3978 1.0836 1.0947 1.0944 1.0947 1.4098 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 4 4 9 3 3 3 5 5 16 4 4 4 8 8 18 7 7 9 6 6 10 5 5 5 13 13 20 1 1 3 2 2 3 6 6 14 7 7 15 8 8 8 24 24 25 11 11 15 12 12 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 10 5 16 17 16 17 17 8 18 19 18 19 19 9 11 11 10 12 12 13 20 21 20 21 21 3 6 6 3 7 7 14 22 22 15 23 23 24 25 26 25 26 26 15 27 27 14 28 28 123.7212 123.7189 112.56 112.4234 108.5782 108.1531 109.7187 109.5932 108.274 112.5933 109.4844 109.3014 109.5453 109.4054 106.3148 108.0563 121.9516 129.992 108.0681 121.9494 129.9825 111.4123 109.8048 109.7752 109.0986 109.3791 107.2757 130.1483 124.1882 105.6634 130.353 123.9965 105.6504 117.1071 121.9707 120.9222 117.1055 121.9759 120.9186 110.9825 110.2455 111.0136 108.0999 108.3178 108.0763 120.9472 119.6652 119.3876 120.9392 119.6636 119.3972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 9 9 9 10 10 10 4 4 10 10 4 4 9 9 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 5 5 5 20 20 20 21 21 21 6 6 22 22 7 7 23 23 11 11 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 4 4 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 16 17 5 16 17 1 6 1 6 2 7 2 7 8 18 19 8 18 19 8 18 19 13 20 21 13 20 21 13 20 21 10 12 10 12 1 3 1 3 14 22 14 22 2 3 2 3 15 23 15 23 24 25 26 24 25 26 24 25 26 15 27 15 27 14 28 14 28 12 28 12 28 86.9291 -151.486 -34.2066 -93.0822 28.5027 145.7821 -0.3149 179.5581 179.6952 -0.4317 0.3324 -179.5617 -179.6778 0.4281 -178.8769 59.0093 -57.0715 60.1906 -61.9232 -178.004 -58.5697 179.3165 63.2357 177.5365 56.5548 -61.1485 -60.3841 178.6342 60.9309 55.7901 -65.1916 177.105 -0.0059 179.9143 -179.925 -0.0048 -179.8615 0.2558 0.0488 -179.8339 -0.0293 179.97 -179.9288 0.0705 179.8511 -0.2462 -0.0605 179.8422 0.0287 -179.966 179.9297 -0.065 60.1292 179.8716 -60.3956 -178.4771 -58.7347 60.9981 -61.4163 58.3261 178.0589 0.0389 -179.9876 -179.9604 0.0131 -0.0184 179.9874 179.9763 -0.0178 -0.0156 179.9786 -179.9892 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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= 6786 NPrTT= 34807 LenC2= 6153 LenP2D= 20724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.38D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00333 0.00442 0.00477 0.01103 0.01593 0.01689 0.01928 0.01977 0.02014 0.02028 0.02065 0.02102 0.02234 0.02244 0.02257 0.03603 0.03665 0.04291 0.04345 0.04848 0.04897 0.05505 0.05562 0.05630 0.08229 0.08380 0.09865 0.12087 0.12188 0.12737 0.15767 0.15973 0.16000 0.16000 0.16000 0.16031 0.16108 0.21366 0.21847 0.22000 0.22017 0.22779 0.23313 0.24528 0.24850 0.24996 0.25000 0.26176 0.29442 0.30120 0.30625 0.33958 0.33985 0.34052 0.34102 0.34156 0.34205 0.34253 0.34296 0.34323 0.34599 0.34927 0.35172 0.35280 0.35564 0.36115 0.39852 0.40680 0.42924 0.43213 0.46003 0.47915 0.48068 0.48630 0.52076 0.92109 0.96702 RFO step: Lambda=-3.12206652D-08. 1 2 3 0.00229834 0.00000264 0.00000000 0.00000138 0.00000007 0.00000007 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 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 A51 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 D69 D70 D71 D72 D73 2.37446 2.37445 2.78050 2.69377 2.69396 2.92161 2.08837 2.08820 2.92007 2.09249 2.09262 2.67677 2.83445 2.65030 2.83419 2.65031 2.91750 2.09569 2.09572 2.68304 2.06828 2.68298 2.06830 2.09008 2.08861 2.09019 2.67955 2.06979 2.06978 2.16437 2.16348 1.95478 1.96532 1.87472 1.87475 1.92254 1.92257 1.90202 1.95134 1.90500 1.90504 1.91367 1.91350 1.87363 1.89210 2.11974 2.27135 1.89199 2.11986 2.27134 1.96107 1.90914 1.90891 1.91140 1.91129 1.85924 2.18195 2.25834 1.84288 2.18157 2.25859 1.84301 2.05165 2.10833 2.12320 2.05162 2.10832 2.12324 1.93661 1.94382 1.93673 1.88216 1.88005 1.88190 2.11176 2.08827 2.08315 2.11174 2.08830 2.08315 1.55866 -2.60486 -0.56105 -1.54407 0.57559 2.61941 0.03431 -3.11233 3.14113 -0.00551 -0.03439 3.11210 -3.14124 0.00525 3.14082 1.02059 -1.02232 1.04859 -1.07164 -3.11455 -1.05010 3.11286 1.06995 -3.14081 1.01572 -1.01444 -1.02559 3.13094 1.10077 1.02722 -1.09943 -3.12960 -0.00043 -3.14114 3.14042 -0.00029 3.13977 0.00352 -0.00101 -3.13725 0.00129 -3.14026 -3.14121 0.00042 -3.13922 -0.00282 0.00139 3.13779 -0.00101 3.14041 -3.14151 -0.00009 1.04465 3.14159 -1.04491 -3.11316 -1.01622 1.08047 -1.08036 1.01658 3.11327 -0.00100 3.14059 3.14055 -0.00105 0.00129 -3.14062 -3.14013 0.00114 -0.00029 -3.14156 3.14130 0.00003 0.00000 0.00002 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 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 0.00004 0.00008 0.00016 0.00006 -0.00007 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00025 0.00004 0.00029 0.00003 0.00003 0.00004 0.00003 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00010 -0.00004 0.00016 0.00001 0.00016 -0.00030 0.00000 0.00007 0.00005 -0.00012 0.00003 0.00000 -0.00001 0.00006 0.00005 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00005 0.00005 -0.00001 -0.00002 0.00000 -0.00008 -0.00009 0.00020 -0.00011 -0.00008 0.00017 -0.00009 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00004 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00006 0.00357 0.00368 0.00367 0.00265 0.00276 0.00275 -0.00034 -0.00055 0.00048 0.00027 0.00038 0.00052 -0.00043 -0.00029 -0.00053 -0.00046 -0.00054 -0.00073 -0.00067 -0.00074 -0.00084 -0.00078 -0.00085 -0.00057 -0.00062 -0.00055 -0.00062 -0.00066 -0.00059 -0.00053 -0.00057 -0.00051 -0.00004 0.00001 -0.00003 0.00001 -0.00036 -0.00014 -0.00037 -0.00014 0.00000 -0.00003 0.00001 -0.00002 0.00035 0.00020 0.00029 0.00015 -0.00002 -0.00003 0.00004 0.00003 -0.00040 -0.00039 -0.00035 -0.00032 -0.00031 -0.00026 -0.00042 -0.00041 -0.00037 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00003 0.00002 0.00003 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00015 -0.00002 -0.00012 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00007 -0.00007 0.00000 0.00004 -0.00006 -0.00004 -0.00001 0.00008 -0.00002 0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00004 -0.00007 0.00001 0.00005 0.00001 0.00002 -0.00005 0.00003 0.00004 -0.00009 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00127 0.00124 0.00132 0.00043 0.00040 0.00049 -0.00092 -0.00048 -0.00017 0.00027 0.00019 0.00069 -0.00056 -0.00006 -0.00037 -0.00035 -0.00038 -0.00039 -0.00036 -0.00039 -0.00046 -0.00043 -0.00046 -0.00031 -0.00032 -0.00028 -0.00030 -0.00031 -0.00027 -0.00032 -0.00034 -0.00029 0.00035 0.00019 0.00028 0.00012 0.00008 -0.00038 0.00016 -0.00031 -0.00010 0.00001 -0.00019 -0.00008 0.00034 -0.00019 0.00052 0.00000 -0.00007 0.00004 -0.00028 -0.00017 -0.00037 -0.00038 -0.00037 -0.00039 -0.00039 -0.00038 -0.00034 -0.00034 -0.00033 0.00004 0.00006 -0.00007 -0.00005 0.00002 0.00005 -0.00009 -0.00006 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 0.00004 0.00018 0.00009 -0.00013 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00008 0.00010 0.00002 0.00016 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00008 0.00004 0.00009 0.00001 0.00020 -0.00036 -0.00005 0.00007 0.00014 -0.00014 0.00006 0.00003 -0.00003 0.00005 0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00008 0.00001 -0.00008 -0.00001 0.00005 -0.00006 -0.00007 0.00014 -0.00008 -0.00003 0.00008 -0.00005 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00484 0.00492 0.00499 0.00308 0.00316 0.00324 -0.00125 -0.00103 0.00032 0.00054 0.00057 0.00121 -0.00099 -0.00036 -0.00090 -0.00081 -0.00091 -0.00112 -0.00103 -0.00114 -0.00130 -0.00121 -0.00132 -0.00088 -0.00094 -0.00082 -0.00092 -0.00097 -0.00086 -0.00086 -0.00091 -0.00080 0.00031 0.00020 0.00025 0.00013 -0.00028 -0.00052 -0.00021 -0.00045 -0.00009 -0.00002 -0.00018 -0.00010 0.00069 0.00001 0.00082 0.00014 -0.00009 0.00001 -0.00024 -0.00014 -0.00077 -0.00077 -0.00071 -0.00070 -0.00070 -0.00064 -0.00076 -0.00075 -0.00070 0.00003 0.00004 -0.00005 -0.00004 0.00002 0.00005 -0.00008 -0.00005 0.00001 -0.00002 0.00000 -0.00003 2.37445 2.37450 2.78068 2.69386 2.69383 2.92161 2.08837 2.08819 2.92005 2.09245 2.09261 2.67669 2.83455 2.65032 2.83435 2.65032 2.91752 2.09572 2.09573 2.68304 2.06827 2.68298 2.06829 2.09009 2.08861 2.09019 2.67953 2.06979 2.06979 2.16429 2.16352 1.95487 1.96533 1.87492 1.87439 1.92250 1.92263 1.90215 1.95119 1.90506 1.90507 1.91363 1.91355 1.87367 1.89211 2.11976 2.27131 1.89201 2.11987 2.27131 1.96115 1.90916 1.90883 1.91139 1.91134 1.85918 2.18188 2.25848 1.84281 2.18154 2.25867 1.84296 2.05163 2.10830 2.12325 2.05160 2.10830 2.12328 1.93660 1.94385 1.93671 1.88216 1.88002 1.88194 2.11177 2.08830 2.08311 2.11175 2.08832 2.08311 1.56350 -2.59995 -0.55606 -1.54099 0.57876 2.62265 0.03305 -3.11336 3.14145 -0.00496 -0.03382 3.11330 3.14095 0.00489 3.13992 1.01978 -1.02323 1.04747 -1.07267 -3.11568 -1.05140 3.11165 1.06864 3.14150 1.01478 -1.01527 -1.02651 3.12996 1.09991 1.02637 -1.10035 -3.13040 -0.00012 -3.14095 3.14067 -0.00016 3.13949 0.00300 -0.00121 -3.13770 0.00120 -3.14027 -3.14139 0.00033 -3.13853 -0.00281 0.00221 3.13793 -0.00110 3.14042 3.14144 -0.00022 1.04388 3.14082 -1.04562 -3.11387 -1.01692 1.07983 -1.08112 1.01583 3.11257 -0.00098 3.14063 3.14049 -0.00109 0.00131 -3.14058 -3.14021 0.00108 -0.00028 -3.14158 3.14130 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.008130 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.720265e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 13 13 13 14 14 15 9 10 4 9 10 5 16 17 8 18 19 7 9 11 10 12 13 20 21 14 22 15 23 24 25 26 15 27 28 1.2565 1.2565 1.4714 1.4255 1.4256 1.5461 1.1051 1.105 1.5452 1.1073 1.1074 1.4165 1.4999 1.4025 1.4998 1.4025 1.5439 1.109 1.109 1.4198 1.0945 1.4198 1.0945 1.106 1.1052 1.1061 1.418 1.0953 1.0953 -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 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 A51 4 4 9 3 3 3 5 5 16 4 4 4 8 8 18 7 7 9 6 6 10 5 5 5 13 13 20 1 1 3 2 2 3 6 6 14 7 7 15 8 8 8 24 24 25 11 11 15 12 12 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 10 5 16 17 16 17 17 8 18 19 18 19 19 9 11 11 10 12 12 13 20 21 20 21 21 3 6 6 3 7 7 14 22 22 15 23 23 24 25 26 25 26 26 15 27 27 14 28 28 124.0092 123.9582 112.0005 112.6044 107.4138 107.4152 110.1535 110.1549 108.9777 111.8033 109.1482 109.1507 109.645 109.6355 107.3511 108.4091 121.452 130.1389 108.4032 121.4587 130.1381 112.3608 109.3858 109.3727 109.5149 109.5089 106.5266 125.0164 129.3933 105.5895 124.9948 129.4077 105.5968 117.5511 120.7984 121.6505 117.5493 120.798 121.6527 110.9596 111.373 110.9665 107.8398 107.7188 107.825 120.9952 119.6492 119.3556 120.9936 119.6507 119.3557 -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 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 D69 D70 D71 D72 9 9 9 10 10 10 4 4 10 10 4 4 9 9 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 5 5 5 20 20 20 21 21 21 6 6 22 22 7 7 23 23 11 11 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 4 4 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 16 17 5 16 17 1 6 1 6 2 7 2 7 8 18 19 8 18 19 8 18 19 13 20 21 13 20 21 13 20 21 10 12 10 12 1 3 1 3 14 22 14 22 2 3 2 3 15 23 15 23 24 25 26 24 25 26 24 25 26 15 27 15 27 14 28 14 28 12 28 12 89.3046 -149.2478 -32.1457 -88.4685 32.9791 150.0811 1.9657 -178.3234 179.9736 -0.3155 -1.9706 178.31 180.0203 0.3008 179.9555 58.4753 -58.5747 60.0798 -61.4003 -178.4503 -60.166 178.3538 61.3038 180.0451 58.1966 -58.1234 -58.7621 179.3894 63.0695 58.8555 -62.9929 -179.3129 -0.0249 -179.9743 179.9331 -0.0164 179.8954 0.2017 -0.0577 -179.7514 0.0739 -179.9236 -179.9783 0.0242 -179.864 -0.1615 0.0795 179.7821 -0.0581 179.9323 180.0046 -0.0049 59.854 179.9997 -59.8687 -178.371 -58.2253 61.9063 -61.9 58.2457 178.3773 -0.0574 179.9426 179.9401 -0.0599 0.0741 -179.9445 -179.9163 0.0652 -0.0168 -179.9983 179.9833 -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|-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 0 190.13389999999993 AuxInfo=1/0/N:13,8,5,14,15,11,12,4,6,7,9,10,3,1,2/E:(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s6;s5;s1s3s6;s2s3s7;s6;s7;s8;s11;s12s14;s4;s4;s5;s5;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633208 0.000000 2.355184 2.356987 0.000000 2.981137 2.984484 1.449472 0.000000 3.610066 3.709111 2.472489 1.525065 0.000000 2.370552 3.469810 2.264820 3.671549 4.463925 0.000000 3.470400 2.368745 2.264661 3.671447 4.487261 1.387029 0.000000 4.773078 4.876255 3.831964 2.541848 1.530325 5.920822 5.944946 0.000000 1.216931 3.480272 1.379068 2.494435 3.309369 1.462394 2.306480 4.669205 0.000000 3.479401 1.216990 1.378859 2.494226 3.361223 2.306854 1.462641 4.719628 2.293934 0.000000 3.033322 4.730485 3.618535 4.983802 5.705903 1.379689 2.419262 7.157406 2.575956 3.628860 0.000000 4.731711 3.030070 3.618416 4.983736 5.743418 2.419304 1.379767 7.198409 3.628567 2.576151 2.847295 0.000000 5.731409 5.925392 4.992511 3.886890 2.520814 6.892789 6.940774 1.520915 5.707245 5.802648 8.049399 8.133653 0.000000 4.403195 5.088775 4.580048 6.016357 6.741091 2.369510 2.751413 8.235414 3.785724 4.191422 1.397727 2.442960 9.106261 0.000000 5.091065 4.400254 4.580089 6.016421 6.756903 2.751466 2.369654 8.253155 4.191202 3.786067 2.442958 1.397841 9.143295 1.409846 0.000000 3.953692 2.682606 2.077009 1.095845 2.157419 4.295853 3.990181 2.788420 3.326213 2.621978 5.652896 5.172710 4.205516 6.544495 6.344902 0.000000 2.717830 3.923094 2.071784 1.096068 2.155987 3.992015 4.280747 2.773819 2.638257 3.303141 5.179499 5.633083 4.169398 6.342910 6.531638 1.776371 0.000000 4.241550 3.282624 2.722357 2.155590 1.097399 4.572174 4.328684 2.160986 3.697951 3.176666 5.828301 5.433291 2.764579 6.692295 6.525692 2.498257 3.061783 0.000000 3.121859 4.334305 2.704913 2.153354 1.097538 4.271736 4.576771 2.159298 3.083970 3.738378 5.355413 5.849934 2.726160 6.476716 6.685219 3.060991 2.502543 1.756577 0.000000 4.627260 5.495003 4.110128 2.762978 2.163445 6.134131 6.343848 1.096258 4.757157 5.192123 7.307587 7.666413 2.146168 8.488160 8.643534 3.103343 2.542663 3.068207 2.525087 0.000000 5.465236 4.728331 4.144820 2.798243 2.162873 6.363294 6.183044 1.095996 5.196043 4.822706 7.675146 7.366593 2.149561 8.666340 8.532798 2.597240 3.138067 2.498363 3.066221 1.765390 0.000000 2.905831 5.626824 4.166073 5.394603 6.054428 2.158897 3.408229 7.434238 2.900266 4.462725 1.083575 3.930870 8.278669 2.164334 3.428424 6.180413 5.406001 6.318491 5.552751 7.457908 8.058434 0.000000 5.627648 2.901973 4.165967 5.394573 6.116655 3.408340 2.159052 7.503712 4.462508 2.900442 3.930908 1.083613 8.422524 3.428456 2.164431 5.389197 6.153298 5.664797 6.371256 8.067484 7.534306 5.014482 0.000000 6.179811 5.715609 5.162751 4.213697 2.780765 7.003706 6.883782 2.168825 5.978514 5.743584 8.174830 7.963020 1.094661 9.110594 9.017253 4.432121 4.735829 2.573235 3.073307 3.065073 2.507025 8.508244 8.146874 0.000000 6.618310 6.798319 5.917354 4.693199 3.471737 7.892771 7.937449 2.159355 6.655964 6.743255 9.061816 9.141632 1.094384 10.143622 10.179068 4.883608 4.848167 3.763430 3.736076 2.474524 2.476055 9.264282 9.401442 1.772096 0.000000 5.449959 6.368503 5.135673 4.190095 2.783366 6.796872 7.031004 2.169249 5.600587 6.059824 7.831034 8.244503 1.094708 8.942669 9.124855 4.746954 4.360941 3.135499 2.534784 2.500719 3.067649 7.940861 8.646635 1.774799 1.771869 0.000000 5.158709 6.168906 5.610843 7.031818 7.728585 3.360932 3.838148 9.218398 4.707727 5.276996 2.153778 3.419180 10.049621 1.086894 2.161690 7.596654 7.294031 7.702507 7.386572 9.432849 9.693931 2.492530 4.316504 10.068636 11.091398 9.818634 0.000000 6.171311 5.155364 5.610885 7.031888 7.752790 3.838237 3.361099 9.246208 5.276808 4.708054 3.419240 2.153893 10.108509 2.161822 1.086930 7.293093 7.580955 7.447142 7.705997 9.677512 9.483506 4.316549 2.492597 9.919921 11.148284 10.108810 2.476732 0.000000 1.3916029 0.3215498 0.2801269 -9.93869 -9.92774 -9.92745 -9.92691 -9.92688 -9.92518 -9.92479 -9.89418 -9.89207 -9.87889 -1.01055 -0.99126 -0.91375 -0.81762 -0.75426 -0.71833 -0.71121 -0.67015 -0.62833 -0.61093 -0.57463 -0.56621 -0.53024 -0.52013 -0.47634 -0.46047 -0.44750 -0.43354 -0.42835 -0.41119 -0.40910 -0.38973 -0.38687 -0.38342 -0.37194 -0.36937 -0.35221 -0.34367 -0.34185 -0.33051 -0.31609 -0.31064 -0.29758 -0.28625 -0.25828 -0.25457 -0.24113 -0.23943 -0.22487 -0.11415 -0.06898 -0.01232 0.03380 0.08010 0.08353 0.09784 0.10609 0.11445 0.11624 0.12019 0.12804 0.13049 0.14080 0.14870 0.15820 0.15970 0.17122 0.18209 0.18611 0.18647 0.19601 0.20748 0.21025 0.22074 0.22533 0.23588 0.24652 0.25267 0.26446 0.26986 0.27085 0.27864 0.27943 0.29250 0.30130 0.30473 0.31411 0.31484 0.32633 0.33857 0.34072 0.35310 0.35784 0.36847 0.37445 0.37944 0.38562 0.38710 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AuxInfo=1/0/N:13,8,5,14,15,11,12,4,6,7,9,10,3,1,2/E:(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s6;s5;s1s3s6;s2s3s7;s6;s7;s8;s11;s12s14;s4;s4;s5;s5;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709835 0.000000 2.380413 2.380266 0.000000 2.975826 2.974480 1.471379 0.000000 3.664339 3.649465 2.510770 1.546052 0.000000 2.494146 3.590510 2.330448 3.758791 4.556387 0.000000 3.590638 2.494164 2.330526 3.758583 4.552772 1.416485 0.000000 4.818410 4.805371 3.874684 2.559821 1.545234 6.027722 6.024598 0.000000 1.256510 3.565212 1.425484 2.557978 3.404252 1.499924 2.366033 4.771291 0.000000 3.565341 1.256507 1.425581 2.557459 3.396441 2.365832 1.499787 4.764923 2.363646 0.000000 3.203050 4.881038 3.707698 5.095629 5.827422 1.402476 2.458965 7.295987 2.632274 3.706135 0.000000 4.881167 3.203152 3.707781 5.095280 5.821550 2.459053 1.402484 7.290622 3.706375 2.632147 2.880209 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1.784300 0.000000 4.641720 5.461394 4.157282 2.785707 2.180649 6.245416 6.441772 1.108993 4.850434 5.261671 7.449217 7.781703 2.181124 8.638266 8.781368 3.139828 2.581650 3.096390 2.532693 0.000000 5.468727 4.630914 4.156216 2.784923 2.180491 6.442420 6.241839 1.109009 5.264586 4.844778 7.783760 7.443941 2.181059 8.781319 8.635029 2.580006 3.139820 2.533124 3.096252 1.777491 0.000000 3.062331 5.766445 4.243973 5.494959 6.180760 2.176404 3.452064 7.578884 2.937061 4.539441 1.094486 3.974643 8.494837 2.201040 3.468763 6.266369 5.491090 6.437253 5.693182 7.598312 8.168289 0.000000 5.766583 3.062477 4.244044 5.494324 6.170976 3.452132 2.176413 7.569746 4.539644 2.936954 3.974651 1.094495 8.479327 3.468748 2.201043 5.493777 6.269357 5.677806 6.426544 8.163701 7.590314 5.069045 0.000000 6.334883 5.607464 5.243052 4.264909 2.830910 7.151223 6.966052 2.197373 6.144350 5.778887 8.363280 8.039026 1.106020 9.279308 9.137068 4.464133 4.811460 2.614683 3.166858 3.107038 2.545171 8.725945 8.171996 0.000000 6.748453 6.730121 6.009854 4.756045 3.530862 8.056124 8.051466 2.202008 6.823866 6.814989 9.264966 9.256569 1.105246 10.335296 10.331543 4.935458 4.936543 3.818363 3.818770 2.527448 2.527492 9.488843 9.474378 1.787134 0.000000 5.632840 6.314180 5.244053 4.265600 2.831158 6.973490 7.146761 2.197508 5.791756 6.134465 8.051366 8.354413 1.106083 9.143463 9.276279 4.811284 4.465680 3.166051 2.615576 2.545431 3.107115 8.192196 8.709872 1.786433 1.787016 0.000000 5.357378 6.359084 5.725527 7.168601 7.862053 3.410749 3.893893 9.369903 4.791721 5.371072 2.180380 3.454113 10.246390 1.095284 2.175536 7.723653 7.428220 7.815750 7.527763 9.593074 9.819561 2.536025 4.366088 10.256157 11.299988 10.038516 0.000000 6.359129 5.357491 5.725580 7.168388 7.858238 3.893989 3.410725 9.366246 5.371309 4.791571 3.454154 2.180368 10.240004 2.175536 1.095283 7.428944 7.725187 7.520778 7.812521 9.818746 9.588867 4.366090 2.536059 10.029232 11.293960 10.250424 2.491835 0.000000 1.3342965 0.3097122 0.2705972 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= 171 171 171 171 171 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= 6786 NPrTT= 34807 LenC2= 6130 LenP2D= 20559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.087162670718 -668.976550643084 0.110612027634 -669.338269769422 -0.361719126338 -669.398974541093 -0.060704771671 -669.428034157814 -0.029059616721 -669.430278545293 -0.002244387479 -669.430402920897 -0.000124375604 -669.430406741813 -0.000003820916 -669.430411439774 -0.000004697961 -669.430405167207 0.000006272568 -669.430405257453 -0.000000090246 -669.430405291687 -0.000000034234 -669.430405376555 -0.000000084869 -669.430405388201 -0.000000011645 -669.430405388785 -0.000000000584 -669.430405388838 -0.000000000053 -669.430405388850 -0.000000000012 -669.430405388847 0.000000000004 -669.430405389 18 6.673759333716e+02 -3.455813293069e+03 1.171273213681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24045572e-01 2.54614709e-02 -2.20111098e-01 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 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 1 -0.034825089 0.055677017 0.009587421 -0.032653006 -0.057320920 0.007289675 -0.041136694 -0.002485354 0.012945619 -0.008318883 0.000505595 0.003587815 -0.001275503 0.000537792 -0.003300145 0.007893837 0.000131370 -0.002127451 0.007940911 0.000353888 -0.002124452 0.004299324 0.000267202 -0.000658850 0.034380815 -0.013804271 -0.008857633 0.034569600 0.015515824 -0.008512217 0.004526265 0.012645534 -0.000920816 0.005101405 -0.012314811 -0.001449752 -0.004940297 -0.000304735 -0.000686264 0.012183740 -0.002464451 -0.002971150 0.011979474 0.003106590 -0.002797153 0.000476868 -0.005420136 0.003438957 -0.000823560 0.004804671 0.004131170 0.001185282 -0.005787723 -0.003554641 0.001135663 0.006126672 -0.002671955 -0.000869250 0.005193747 0.006218419 -0.001380999 -0.006280113 0.005072042 -0.002025240 0.007404519 0.000617391 -0.001727172 -0.007473610 0.000322603 0.000655733 -0.004765328 -0.005384835 -0.007668068 0.000110445 -0.000531243 0.000879701 0.005732224 -0.004172941 0.005174115 0.002522293 -0.001198150 0.005261030 -0.002213932 -0.001291463 0.057320920 0.013475096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.448833287435 -669.448857774235 -0.000024486800 -669.448857104393 0.000000669842 -669.448857892284 -0.000000787892 -669.448857902878 -0.000000010593 -669.448857913970 -0.000000011093 -669.448857914534 -0.000000000564 -669.448857914591 -0.000000000057 -669.448857914603 -0.000000000012 -669.448857915 9 6.661475126016e+02 -3.418605637248e+03 1.153480391774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -18.770167 -18.770151 -14.056750 -10.027366 -10.027333 -9.942199 -9.941905 -9.940508 -9.938230 -9.938213 -9.937261 -9.936974 -9.897019 -9.895717 -9.882769 -0.986546 -0.968772 -0.886785 -0.810410 -0.744580 -0.711186 -0.709934 -0.663423 -0.619106 -0.606968 -0.564950 -0.562606 -0.525739 -0.516280 -0.474845 -0.454094 -0.435086 -0.431465 -0.422190 -0.412663 -0.406904 -0.386282 -0.382193 -0.381722 -0.365989 -0.356490 -0.348604 -0.347195 -0.338224 -0.334053 -0.313699 -0.307920 -0.294851 -0.283929 -0.258185 -0.256584 -0.244226 -0.236673 -0.224503 -0.122727 -0.078387 -0.022520 0.014585 0.079230 0.081339 0.088793 0.097789 0.102228 0.108372 0.118283 0.121170 0.126876 0.128990 0.148143 0.149327 0.150395 0.166496 0.175469 0.180492 0.183524 0.187633 0.190867 0.196351 0.216638 0.216843 0.223831 0.240694 0.249694 0.249818 0.265964 0.268354 0.269777 0.274874 0.277769 0.291613 0.299993 0.311909 0.312586 0.322215 0.325664 0.331479 0.339435 0.349717 0.355104 0.358405 0.368122 0.375897 0.379346 0.404229 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2.685008 2.668142 2.575651 2.704807 2.739878 2.885579 2.674355 2.762275 2.819359 2.742752 3.250499 2.866655 3.443138 5.159602 5.209007 57.410890 57.406719 57.414142 57.410871 57.403406 57.397470 57.403635 57.389708 57.373017 57.398076 57.393573 57.386207 80.074977 105.843034 105.841991 6.661475126016D+02 PT1438S Tue Jun 6 10:23:24 2017 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 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 H -0.179211 -0.179457 -0.159647 -0.369744 -0.356486 0.139304 0.136553 -0.357987 0.078238 0.077286 -0.355380 -0.354871 -0.699178 -0.217112 -0.216822 0.238523 0.236083 0.221313 0.222945 0.204402 0.206072 0.274740 0.274771 0.215742 0.221038 0.216440 0.241228 0.241216 0.00000 -9.94220 -9.94191 -9.94051 -9.93823 -9.93821 -9.93726 -9.93697 -9.89702 -9.89572 -9.88277 -0.98655 -0.96877 -0.88679 -0.81041 -0.74458 -0.71119 -0.70993 -0.66342 -0.61911 -0.60697 -0.56495 -0.56261 -0.52574 -0.51628 -0.47484 -0.45409 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1.19488 1.23957 1.24715 1.28420 1.36381 1.43694 1.51819 1.66883 1.71881 22.24846 22.46474 22.49691 22.54586 22.55790 22.56235 22.58280 22.63720 22.66317 22.66420 22.66890 22.76791 31.49223 41.52992 41.55097 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 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 -18.77017 -18.77015 -14.05675 -10.02737 -10.02733 -9.94220 -9.94191 -9.94051 -9.93823 -9.93821 -9.93726 -9.93697 -9.89702 -9.89572 -9.88277 -0.98655 -0.96877 -0.88679 -0.81041 -0.74458 -0.71119 -0.70993 -0.66342 -0.61911 -0.60697 -0.56495 -0.56261 -0.52574 -0.51628 -0.47484 -0.45409 -0.43509 -0.43146 -0.42219 -0.41266 -0.40690 -0.38628 -0.38219 -0.38172 -0.36599 -0.35649 -0.34860 -0.34720 -0.33822 -0.33405 -0.31370 -0.30792 -0.29485 -0.28393 -0.25818 -0.25658 -0.24423 -0.23667 -0.22450 -0.12273 -0.07839 -0.02252 0.01458 0.07923 0.08134 0.08879 0.09779 0.10223 0.10837 0.11828 0.12117 0.12688 0.12899 0.14814 0.14933 0.15039 0.16650 0.17547 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13254 0.85913 0.97876 0.85589 1.27530 1.08012 1.01170 0.40260 0.24254 0.36269 1.13254 0.85913 0.97875 0.85593 1.27605 1.07475 1.01634 0.40314 0.23777 0.36680 1.15926 0.83094 0.82746 0.71355 0.98310 0.97006 1.11891 0.14768 0.04169 0.42613 1.17431 0.81423 0.73423 0.64454 0.74273 0.98217 0.91583 0.02464 0.18210 0.13658 1.17430 0.81425 0.72750 0.60681 0.85983 0.93155 0.86634 0.04802 0.20640 0.11430 1.17431 0.81377 0.75069 0.49737 0.90468 0.92222 0.79493 -0.02265 -0.22723 0.21185 1.17431 0.81377 0.75069 0.49736 0.90488 0.92092 0.79612 -0.02292 -0.22663 0.21092 1.17430 0.81431 0.72390 0.61129 0.85071 0.92090 0.88117 0.06297 0.18742 0.11555 1.17454 0.81389 0.79211 0.23480 0.89515 0.84748 0.74490 0.15657 0.08859 0.16836 1.17454 0.81389 0.79209 0.23511 0.89492 0.84918 0.74346 0.15652 0.08608 0.17047 1.17439 0.81402 0.75532 0.55900 0.90102 0.95945 0.74814 0.05398 0.18360 0.20554 1.17439 0.81402 0.75531 0.55899 0.90101 0.95956 0.74806 0.05395 0.18408 0.20512 1.17426 0.81437 0.72479 0.68727 0.90155 0.91928 0.87980 0.19712 0.23351 0.16305 1.17444 0.81415 0.75926 0.52435 0.92477 0.91762 0.75217 0.11624 -0.00067 0.22933 1.17444 0.81415 0.75925 0.52436 0.92491 0.91657 0.75309 0.11695 -0.00587 0.23382 0.50962 0.25612 0.50960 0.25596 0.51260 0.27014 0.51259 0.27077 0.51366 0.28668 0.51364 0.28669 0.51092 0.21964 0.51092 0.21966 0.51070 0.27532 0.51118 0.27057 0.51068 0.27542 0.51429 0.24731 0.51429 0.24732 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 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 H -0.201269 -0.201201 -0.218763 -0.351371 -0.349311 0.180055 0.180578 -0.342525 0.083628 0.083745 -0.354472 -0.354496 -0.694990 -0.211652 -0.211673 0.234257 0.234437 0.217260 0.216632 0.199665 0.199665 0.269439 0.269427 0.213980 0.218257 0.213905 0.238400 0.238394 0.00000 7.94491583e-01 1.76564107e-02 -3.25087661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0194 0.0449 -0.8263 2.1824 -67.8126 -98.7947 -89.1893 0.3021 -3.6512 -0.5367 17.4529 -13.5292 -3.9238 0.3021 -3.6512 -0.5367 88.2639 -0.6851 10.6166 39.0989 0.0385 -9.3961 6.3723 -2.3625 -9.8653 1.7530 -4063.0626 -907.4369 -306.5024 -0.8745 -121.1396 -4.9077 -19.5495 -15.4946 -14.9495 -810.6615 -816.4302 -189.1284 -0.3841 -11.8254 -3.4924 0 -669.4488579 7.199E-9 1.808E-5 12.9758324,-10.0586048,-2.9172277,0.2246011,-2.7146027,-0.3990133 C01 [X(C12H13N1O2)] 0.7944916 0.0176564 -0.3250877 @ -0.000016150 -0.000006324 -0.000003731 -0.000009259 -0.000013044 0.000020931 0.000019221 -0.000041994 -0.000078973 -0.000052860 0.000001691 0.000058332 0.000011840 -0.000008749 -0.000016768 -0.000011242 -0.000034525 0.000007219 0.000004710 0.000033973 0.000026096 0.000005348 -0.000008264 -0.000020062 0.000044607 0.000043531 0.000024748 0.000000124 0.000024943 -0.000022703 0.000007767 0.000003798 -0.000010432 0.000009267 0.000001530 0.000004844 -0.000008464 0.000002141 0.000007023 -0.000005157 -0.000009213 0.000002983 -0.000004744 0.000014228 0.000004295 0.000002591 0.000003834 -0.000001475 0.000010393 0.000010274 -0.000014792 -0.000003595 0.000003253 0.000006554 -0.000007457 -0.000009280 0.000001518 0.000003170 0.000000928 0.000000624 0.000004167 0.000001372 0.000004853 -0.000006843 -0.000002629 -0.000001901 -0.000003282 0.000006339 0.000008660 0.000004111 -0.000002583 -0.000004849 0.000002535 -0.000010325 -0.000006034 -0.000000560 -0.000008944 -0.000003835 -0.000000851 0.000000102 0.000001272 0.000000610 0.000003938 0.000005603 190.13389999999993 AuxInfo=1/0/N:13,8,5,14,15,11,12,4,6,7,9,10,3,1,2/E:(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s6;s5;s1s3s6;s2s3s7;s6;s7;s8;s11;s12s14;s4;s4;s5;s5;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000073812 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,8,5,14,15,11,12,4,6,7,9,10,3,1,2/E:(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s6;s5;s1s3s6;s2s3s7;s6;s7;s8;s11;s12s14;s4;s4;s5;s5;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27006.inp" -scrdir="/scratch/" chk=000073812-Freq.chk nprocshared=8 mem=31GB #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 000073812 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 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000155 0.000032 0.018066 0.007543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.049922e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.5288651099 176 412 176 54 54 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 0 190.13389999999993 AuxInfo=1/0/N:13,8,5,14,15,11,12,4,6,7,9,10,3,1,2/E:(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s6;s5;s1s3s6;s2s3s7;s6;s7;s8;s11;s12s14;s4;s4;s5;s5;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709835 0.000000 2.380413 2.380267 0.000000 2.975826 2.974481 1.471379 0.000000 3.664340 3.649465 2.510771 1.546052 0.000000 2.494147 3.590510 2.330448 3.758791 4.556387 0.000000 3.590639 2.494165 2.330527 3.758583 4.552773 1.416485 0.000000 4.818410 4.805371 3.874684 2.559821 1.545233 6.027722 6.024599 0.000000 1.256511 3.565212 1.425483 2.557979 3.404252 1.499924 2.366033 4.771291 0.000000 3.565342 1.256508 1.425582 2.557459 3.396441 2.365832 1.499787 4.764923 2.363646 0.000000 3.203050 4.881038 3.707698 5.095629 5.827423 1.402476 2.458964 7.295987 2.632274 3.706135 0.000000 4.881167 3.203152 3.707782 5.095280 5.821550 2.459052 1.402484 7.290622 3.706374 2.632147 2.880209 0.000000 5.867154 5.846967 5.076661 3.940177 2.566412 7.045992 7.040876 1.543874 5.869824 5.859908 8.242473 8.233409 0.000000 4.591856 5.269100 4.687613 6.145861 6.863847 2.413469 2.798744 8.375178 3.865692 4.277081 1.419803 2.469756 9.285926 0.000000 5.269156 4.591906 4.687652 6.145721 6.861359 2.798843 2.413427 8.372848 4.277318 3.865514 2.469802 1.419773 9.281913 1.417956 0.000000 3.938228 2.657842 2.087942 1.105119 2.188354 4.372674 4.072056 2.811319 3.377396 2.677683 5.752214 5.284503 4.246631 6.664869 6.471429 0.000000 2.652636 3.941714 2.087893 1.105028 2.188305 4.071169 4.374052 2.811995 2.674917 3.379769 5.283026 5.754254 4.247557 6.471085 6.666011 1.799066 0.000000 4.319022 3.179733 2.752838 2.177031 1.107298 4.649633 4.364514 2.182733 3.791040 3.175808 5.935000 5.476912 2.802858 6.793157 6.600962 2.525016 3.095768 0.000000 3.202513 4.303480 2.753667 2.177113 1.107366 4.370961 4.646497 2.182661 3.187840 3.782961 5.486689 5.929091 2.803479 6.606096 6.791626 3.095934 2.524428 1.784301 0.000000 4.641720 5.461394 4.157281 2.785707 2.180649 6.245416 6.441772 1.108993 4.850434 5.261671 7.449217 7.781703 2.181124 8.638266 8.781368 3.139828 2.581650 3.096390 2.532693 0.000000 5.468727 4.630914 4.156215 2.784922 2.180491 6.442419 6.241839 1.109009 5.264586 4.844778 7.783760 7.443940 2.181059 8.781318 8.635028 2.580005 3.139820 2.533125 3.096252 1.777490 0.000000 3.062331 5.766445 4.243973 5.494958 6.180760 2.176403 3.452063 7.578884 2.937061 4.539440 1.094486 3.974643 8.494836 2.201039 3.468763 6.266369 5.491090 6.437253 5.693181 7.598312 8.168288 0.000000 5.766583 3.062477 4.244044 5.494324 6.170976 3.452131 2.176412 7.569745 4.539643 2.936953 3.974650 1.094495 8.479326 3.468748 2.201043 5.493777 6.269356 5.677806 6.426543 8.163700 7.590313 5.069045 0.000000 6.334883 5.607465 5.243052 4.264909 2.830909 7.151223 6.966052 2.197372 6.144350 5.778886 8.363280 8.039026 1.106021 9.279307 9.137067 4.464133 4.811460 2.614682 3.166858 3.107038 2.545171 8.725945 8.171996 0.000000 6.748452 6.730122 6.009854 4.756045 3.530861 8.056124 8.051466 2.202008 6.823866 6.814988 9.264966 9.256569 1.105247 10.335295 10.331542 4.935457 4.936543 3.818363 3.818770 2.527448 2.527492 9.488843 9.474377 1.787134 0.000000 5.632839 6.314181 5.244052 4.265599 2.831158 6.973490 7.146761 2.197507 5.791756 6.134464 8.051365 8.354413 1.106082 9.143463 9.276279 4.811283 4.465680 3.166051 2.615576 2.545431 3.107115 8.192196 8.709871 1.786433 1.787015 0.000000 5.357378 6.359083 5.725527 7.168600 7.862053 3.410749 3.893892 9.369903 4.791720 5.371071 2.180380 3.454112 10.246389 1.095284 2.175537 7.723653 7.428219 7.815749 7.527762 9.593073 9.819560 2.536024 4.366088 10.256157 11.299987 10.038515 0.000000 6.359130 5.357491 5.725580 7.168388 7.858239 3.893989 3.410725 9.366246 5.371309 4.791571 3.454154 2.180368 10.240003 2.175536 1.095282 7.428944 7.725187 7.520778 7.812521 9.818746 9.588866 4.366090 2.536060 10.029231 11.293960 10.250424 2.491835 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,8,5,14,15,11,12,4,6,7,9,10,3,1,2/E:(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s6;s5;s1s3s6;s2s3s7;s6;s7;s8;s11;s12s14;s4;s4;s5;s5;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3342964 0.3097122 0.2705972 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= 6786 NPrTT= 34807 LenC2= 6130 LenP2D= 20559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.106820615897 -668.885706551512 0.221114064385 -669.347783128491 -0.462076576979 -669.418789670818 -0.071006542327 -669.442916994966 -0.024127324149 -669.448641339517 -0.005724344551 -669.448985688718 -0.000344349201 -669.448992235061 -0.000006546343 -669.448995165723 -0.000002930662 -669.448858147391 0.000137018332 -669.448857233616 0.000000913776 -669.448858468090 -0.000001234474 -669.448858475464 -0.000000007374 -669.448858495213 -0.000000019749 -669.448858497218 -0.000000002005 -669.448858497401 -0.000000000182 -669.448858497413 -0.000000000012 -669.448858497419 -0.000000000007 -669.448858497 18 6.661475424366e+02 -3.418605631571e+03 1.153480365527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 4160749568 MDV= 4039321603 LenX= 4039321603 LenY= 4039290186 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= 15576 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= 4160749108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094566. 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= 15576 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= 7.57D-15 1.15D-09 XBig12= 4.58D+02 1.56D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 2.51D+02 3.25D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 7.72D-01 1.14D-01. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 4.61D-04 3.72D-03. 57 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 4.41D-08 2.27D-05. 9 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 4.62D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.10D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.11D-15 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.512 0.032 149.160 -17.797 0.095 81.467 314.134 -0.138 386.290 -47.912 0.539 129.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.600S Tue Jun 6 22:54:10 2017 -18.77016 -18.77016 -14.05675 -10.02737 -10.02733 -9.94220 -9.94191 -9.94051 -9.93823 -9.93821 -9.93726 -9.93697 -9.89702 -9.89571 -9.88277 -0.98655 -0.96877 -0.88679 -0.81041 -0.74458 -0.71119 -0.70993 -0.66342 -0.61911 -0.60697 -0.56495 -0.56261 -0.52574 -0.51628 -0.47485 -0.45409 -0.43509 -0.43146 -0.42219 -0.41266 -0.40690 -0.38628 -0.38219 -0.38172 -0.36599 -0.35649 -0.34860 -0.34720 -0.33822 -0.33405 -0.31370 -0.30792 -0.29485 -0.28393 -0.25818 -0.25658 -0.24423 -0.23667 -0.22450 -0.12273 -0.07839 -0.02252 0.01458 0.07923 0.08134 0.08879 0.09779 0.10223 0.10837 0.11828 0.12117 0.12687 0.12899 0.14814 0.14933 0.15039 0.16650 0.17547 0.18049 0.18353 0.18763 0.19086 0.19636 0.21664 0.21684 0.22384 0.24069 0.24969 0.24981 0.26596 0.26835 0.26977 0.27488 0.27777 0.29161 0.29999 0.31192 0.31259 0.32222 0.32566 0.33148 0.33943 0.34971 0.35510 0.35840 0.36812 0.37589 0.37935 0.40424 0.40966 0.42008 0.42865 0.43199 0.43830 0.43889 0.45949 0.46238 0.49264 0.50355 0.52200 0.52805 0.53101 0.54791 0.59550 0.60002 0.62003 0.63652 0.66546 0.66846 0.67184 0.73339 0.75327 0.77368 0.78603 0.78774 0.82065 0.85317 0.88476 0.88837 0.90682 0.92161 0.94477 0.94529 0.98269 0.98524 0.99657 1.01880 1.02447 1.04822 1.06638 1.08029 1.09894 1.12534 1.14095 1.15540 1.15756 1.18711 1.19488 1.23957 1.24714 1.28419 1.36380 1.43694 1.51819 1.66884 1.71881 22.24846 22.46474 22.49691 22.54586 22.55790 22.56235 22.58280 22.63720 22.66317 22.66420 22.66890 22.76791 31.49223 41.52992 41.55097 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 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 H -0.201247 -0.201205 -0.218720 -0.351390 -0.349288 0.180055 0.180544 -0.342480 0.083585 0.083746 -0.354472 -0.354510 -0.695001 -0.211645 -0.211677 0.234244 0.234460 0.217259 0.216618 0.199657 0.199649 0.269439 0.269442 0.213982 0.218258 0.213901 0.238397 0.238401 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 O O N C C C C C C C C C C C C -0.201247 -0.201205 -0.218720 0.117314 0.084588 0.180055 0.180544 0.056826 0.083585 0.083746 -0.085033 -0.085068 -0.048861 0.026752 0.026724 0.00000 -7.91968126e-01 -4.54173396e-03 3.31687601e-01 1.93512429e+02 3.17655156e-02 1.49160317e+02 -1.77971346e+01 9.46168250e-02 8.14666540e+01 -7.7568 0.0005 0.0006 0.0007 3.1338 11.0461 28.9320 43.2382 63.1656 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 28.4840 43.2176 63.1519 108.0104 128.1837 138.0937 174.1296 222.1811 224.9849 235.6821 264.8189 294.2211 340.3878 402.4465 432.7182 456.3390 523.1234 531.9517 601.8874 659.1952 676.3981 699.3804 715.7102 734.9480 775.9501 785.5085 795.6152 848.1422 900.6808 906.8972 927.0087 946.6402 974.4304 1005.9780 1012.0047 1028.2073 1029.3624 1072.6412 1072.8225 1114.8134 1167.5987 1170.4694 1187.1374 1202.8102 1248.7573 1273.8121 1283.6260 1291.6973 1331.5746 1335.0874 1347.9475 1372.2451 1391.6149 1415.8567 1446.4466 1453.0595 1455.7074 1469.0228 1476.5031 1478.0822 1487.4699 1614.9939 1617.6592 1627.0306 1675.9258 2968.2711 2975.8921 2987.1911 3012.5656 3014.1034 3045.4804 3072.9351 3076.0857 3083.8397 3139.0381 3152.4960 3164.0415 3174.1483 4.1308 4.7883 1.5908 2.3248 5.4977 5.0007 6.4849 1.6039 3.9081 2.1415 2.6853 5.7232 8.4286 2.9672 3.2871 4.8897 7.2095 6.8722 9.7238 4.8051 4.9492 5.6035 3.0818 1.1137 1.4105 4.7307 1.6687 3.1890 1.8016 1.3873 1.4741 6.0803 1.4126 1.3442 2.3485 3.0928 2.2910 2.6576 2.5206 2.3866 1.2051 2.0436 2.0507 2.9291 1.4223 1.2864 1.4892 1.0803 1.2419 3.3287 1.6490 1.5814 1.2180 5.9660 1.2603 2.4618 2.1259 1.0700 1.0661 1.0421 1.0819 7.7030 8.3768 10.8076 11.7247 1.0587 1.0367 1.0590 1.1005 1.0583 1.1036 1.1014 1.0994 1.1058 1.0864 1.0906 1.0956 1.1004 0.0020 0.0053 0.0037 0.0160 0.0532 0.0562 0.1159 0.0466 0.1166 0.0701 0.1110 0.2919 0.5754 0.2831 0.3626 0.5999 1.1624 1.1458 2.0755 1.2302 1.3341 1.6149 0.9301 0.3544 0.5004 1.7198 0.6224 1.3516 0.8611 0.6722 0.7464 3.2103 0.7903 0.8015 1.4171 1.9264 1.4303 1.8016 1.7092 1.7476 0.9680 1.6496 1.7028 2.4968 1.3067 1.2298 1.4458 1.0620 1.2974 3.4958 1.7653 1.7546 1.3898 7.0465 1.5536 3.0625 2.6543 1.3604 1.3694 1.3414 1.4104 11.8372 12.9152 16.8566 19.4027 5.4958 5.4091 5.5675 5.8845 5.6645 6.0307 6.1277 6.1292 6.1959 6.3069 6.3857 6.4622 6.5321 0.2373 1.9257 0.1224 0.1330 6.3523 0.0004 0.7812 0.5150 0.5800 0.0280 2.7584 6.8029 7.9278 3.2140 1.3998 0.0000 9.3805 6.4176 12.1710 0.0101 0.2284 7.3179 74.7723 10.0652 0.2639 0.0454 32.7177 6.8024 3.2391 0.0299 27.1039 14.9519 2.3026 0.0031 1.4284 1.7235 61.3854 9.8676 0.2481 18.7687 7.3373 2.6986 12.2258 15.4706 3.9889 0.7719 0.3554 1.2784 15.1487 234.5934 49.7040 38.8372 12.6984 9.9687 18.5483 11.2241 5.2307 0.2438 4.8258 12.7539 18.2822 1.6829 147.9149 307.5443 44.1473 28.9735 31.2777 24.8465 5.8092 37.1551 9.3883 46.3433 53.0970 31.2308 1.7198 5.2623 6.3905 21.3154 8 8 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 1 -0.12 0.09 -0.10 0.12 0.09 0.11 0.00 0.10 0.01 0.00 0.15 0.01 0.01 -0.03 0.00 -0.04 0.02 -0.03 0.03 0.02 0.03 0.00 -0.07 -0.01 -0.06 0.07 -0.05 0.06 0.07 0.06 -0.08 -0.03 -0.07 0.07 -0.03 0.06 0.01 -0.30 -0.02 -0.04 -0.07 -0.05 0.03 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