Gaussian 09 GINC-KIMIK2079 CBGUSER 000264736 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,10,11,5,7,9,12,4,6,8,15,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s4;s6;s8;s3s9;s10;s11s13;s1s2s7;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24759.inp" -scrdir="/scratch/" chk=000264736.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264736 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 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 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 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 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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 15 26 15 8 12 5 6 9 7 16 17 8 10 15 18 19 11 12 20 13 21 14 22 23 14 24 25 1.3775 0.9948 1.2076 1.3929 1.3286 1.5042 1.4383 1.3769 1.533 1.1149 1.1109 1.4251 1.4296 1.4986 1.1135 1.1157 1.4343 1.4316 1.0871 1.3724 1.0909 1.3706 1.0916 1.098 1.4267 1.0895 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 5 5 6 4 4 4 7 7 16 4 4 8 5 5 5 15 15 18 3 3 6 4 4 12 6 6 13 8 8 14 3 3 9 10 10 14 11 11 13 1 1 2 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 12 6 9 9 7 16 17 16 17 17 8 10 10 15 18 19 18 19 19 6 11 11 12 20 20 13 21 21 14 22 22 9 23 23 14 24 24 13 25 25 2 7 7 112.8886 118.1576 120.63 120.3252 119.0433 110.4274 110.7202 110.8355 110.1645 110.0203 104.5302 117.8157 123.8146 118.3695 110.9693 110.8845 110.7398 110.6436 108.7247 104.6875 122.2014 117.7699 120.0287 119.4715 121.7101 118.8184 120.6522 118.8833 120.4633 119.7867 118.0948 122.1185 123.3095 117.0733 119.6171 120.6562 120.7548 118.5888 120.5053 120.8114 118.6831 119.8023 109.5809 130.6112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 12 12 8 8 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 10 10 4 4 8 8 5 5 18 18 19 19 3 3 6 6 4 4 20 20 6 6 21 21 8 8 22 22 10 10 24 24 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 8 8 12 12 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 6 11 9 23 7 16 17 7 16 17 8 10 8 10 12 20 12 20 15 18 19 15 18 19 15 18 19 3 11 3 11 13 21 13 21 1 2 1 2 1 2 14 22 14 22 3 23 3 23 14 24 14 24 13 25 13 25 11 25 11 25 -0.5088 178.7211 0.0285 -179.9891 -0.2643 179.8368 -83.6182 38.6694 154.1986 95.9217 -141.7907 -26.2615 179.2658 -0.8889 -0.28 179.5654 -179.4801 0.5008 0.067 -179.9521 167.5815 -69.0282 46.7354 44.9682 168.3584 -75.8779 -69.7571 53.6331 169.3968 0.2408 -179.7412 -179.6132 0.4048 179.7794 -0.6212 -0.3761 179.2233 150.9231 -29.9572 27.3946 -153.4857 -87.0484 92.0713 179.8647 -0.0649 -0.1525 179.9178 0.2198 -179.8837 -179.7616 0.1349 0.0927 179.9318 -179.5003 0.3388 -0.1393 -179.9949 179.7875 -0.0681 0.1721 -179.9692 -179.6704 0.1882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5813 LenP2D= 19929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.06D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00227 0.00720 0.01480 0.01670 0.01744 0.01819 0.01941 0.01955 0.01984 0.02029 0.02089 0.02095 0.02144 0.02206 0.02227 0.02362 0.03368 0.03674 0.04263 0.04578 0.04720 0.05473 0.09079 0.09477 0.12908 0.13062 0.14558 0.15500 0.16000 0.16002 0.16003 0.16034 0.16087 0.21933 0.22012 0.22096 0.22185 0.22432 0.23791 0.24487 0.24562 0.25000 0.25528 0.26526 0.29171 0.31834 0.32088 0.32199 0.32434 0.32479 0.32839 0.33900 0.34621 0.34735 0.34828 0.34895 0.35175 0.36064 0.38736 0.39197 0.39893 0.40687 0.41423 0.42050 0.45956 0.48266 0.48676 0.49142 0.50472 0.56642 0.91012 RFO step: Lambda=-7.03420762D-10. 1 2 0.00042860 0.00000019 0.00000015 0.00000000 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 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 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 2.65066 1.88232 2.36334 2.63129 2.54311 2.87034 2.73289 2.64614 2.92963 2.08734 2.08726 2.74380 2.71135 2.86557 2.08746 2.09342 2.70532 2.70314 2.07055 2.64062 2.07029 2.63876 2.06792 2.07270 2.70388 2.07033 2.07008 1.90745 2.04251 2.12510 2.10580 2.05189 1.94662 1.94811 1.91450 1.89985 1.89916 1.85268 2.06044 2.15656 2.06617 1.96001 1.94385 1.93345 1.89952 1.87828 1.84388 2.14655 2.04961 2.08702 2.10200 2.10032 2.08087 2.10906 2.09043 2.08360 2.10453 2.04719 2.13145 2.16290 2.02729 2.09299 2.10331 2.09301 2.08685 2.09624 2.09800 2.08894 2.12999 1.93706 2.21605 -0.01432 3.11392 0.00538 -3.13372 -0.00811 3.13549 -1.37584 0.75361 2.80200 1.73477 -2.41897 -0.37058 3.09933 -0.04802 -0.01220 3.12365 -3.10184 0.03904 0.01003 -3.13227 3.03441 -1.11320 0.93365 0.87735 3.01293 -1.22341 -1.13446 1.00111 3.04796 0.00476 -3.13937 -3.13139 0.00767 -3.14140 -0.01438 -0.00558 3.12145 2.90803 -0.24773 0.74754 -2.40823 -1.24276 1.88467 3.13583 -0.00224 -0.00337 -3.14144 0.00035 3.13986 -3.14055 -0.00103 -0.00089 3.13620 -3.12797 0.00912 -0.00319 -3.13984 3.13471 -0.00194 0.00540 -3.14111 -3.13171 0.00498 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00002 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00005 0.00011 0.00002 0.00003 -0.00005 0.00001 0.00005 0.00007 0.00006 0.00007 0.00008 0.00008 -0.00002 -0.00004 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00046 0.00039 0.00036 0.00045 0.00039 0.00036 0.00046 0.00040 0.00037 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00054 0.00061 0.00062 0.00068 0.00062 0.00068 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 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 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00009 0.00002 0.00007 0.00001 -0.00015 -0.00013 -0.00015 -0.00015 -0.00013 -0.00015 0.00000 0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00024 0.00024 0.00023 0.00025 0.00025 0.00024 0.00025 0.00025 0.00024 0.00005 -0.00006 0.00003 -0.00009 0.00001 0.00002 0.00004 0.00005 0.00013 0.00012 0.00015 0.00014 0.00014 0.00013 -0.00003 -0.00006 0.00008 0.00005 -0.00002 0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 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 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00004 -0.00001 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00008 -0.00007 0.00006 0.00002 0.00003 -0.00009 -0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00069 0.00063 0.00059 0.00070 0.00063 0.00059 0.00072 0.00065 0.00061 0.00008 -0.00005 0.00007 -0.00006 0.00001 0.00001 0.00002 0.00002 0.00067 0.00072 0.00077 0.00082 0.00076 0.00081 -0.00005 -0.00008 0.00007 0.00004 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 2.65068 1.88232 2.36332 2.63129 2.54311 2.87035 2.73289 2.64614 2.92964 2.08734 2.08725 2.74380 2.71135 2.86556 2.08747 2.09341 2.70532 2.70314 2.07055 2.64061 2.07029 2.63876 2.06792 2.07270 2.70388 2.07033 2.07008 1.90745 2.04251 2.12511 2.10579 2.05189 1.94662 1.94808 1.91454 1.89989 1.89914 1.85266 2.06044 2.15656 2.06617 1.95999 1.94379 1.93348 1.89952 1.87835 1.84386 2.14655 2.04961 2.08702 2.10200 2.10032 2.08086 2.10907 2.09043 2.08360 2.10453 2.04720 2.13145 2.16290 2.02729 2.09299 2.10331 2.09302 2.08685 2.09624 2.09800 2.08894 2.12999 1.93706 2.21605 -0.01429 3.11399 0.00532 -3.13367 -0.00809 3.13551 -1.37593 0.75355 2.80191 1.73468 -2.41902 -0.37065 3.09930 -0.04803 -0.01223 3.12362 -3.10186 0.03903 0.01002 -3.13227 3.03511 -1.11257 0.93424 0.87805 3.01356 -1.22282 -1.13375 1.00176 3.04857 0.00484 -3.13942 -3.13132 0.00761 -3.14140 -0.01437 -0.00556 3.12147 2.90870 -0.24701 0.74831 -2.40740 -1.24200 1.88547 3.13577 -0.00232 -0.00330 -3.14140 0.00037 3.13988 -3.14054 -0.00103 -0.00086 3.13619 -3.12795 0.00911 -0.00322 -3.13988 3.13471 -0.00196 0.00538 -3.14111 -3.13169 0.00500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.003335 0.000429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.636869e-09 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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 15 26 15 8 12 5 6 9 7 16 17 8 10 15 18 19 11 12 20 13 21 14 22 23 14 24 25 1.4027 0.9961 1.2506 1.3924 1.3458 1.5189 1.4462 1.4003 1.5503 1.1046 1.1045 1.452 1.4348 1.5164 1.1046 1.1078 1.4316 1.4304 1.0957 1.3974 1.0956 1.3964 1.0943 1.0968 1.4308 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 8 5 5 6 4 4 4 7 7 16 4 4 8 5 5 5 15 15 18 3 3 6 4 4 12 6 6 13 8 8 14 3 3 9 10 10 14 11 11 13 1 1 2 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 12 6 9 9 7 16 17 16 17 17 8 10 10 15 18 19 18 19 19 6 11 11 12 20 20 13 21 21 14 22 22 9 23 23 14 24 24 13 25 25 2 7 7 109.289 117.0273 121.7592 120.6534 117.5647 111.5331 111.6183 109.693 108.8532 108.814 106.1506 118.0545 123.5619 118.3828 112.3004 111.3743 110.7784 108.8347 107.6176 105.6464 122.9883 117.434 119.5775 120.4357 120.3395 119.2248 120.8405 119.7731 119.3813 120.5808 117.2956 122.1233 123.925 116.1552 119.9197 120.5109 119.9209 119.5677 120.1058 120.2063 119.6873 122.0392 110.9856 126.9701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 12 12 8 8 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 10 10 4 4 8 8 5 5 18 18 19 19 3 3 6 6 4 4 20 20 6 6 21 21 8 8 22 22 10 10 24 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 15 15 8 8 12 12 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 7 6 11 9 23 7 16 17 7 16 17 8 10 8 10 12 20 12 20 15 18 19 15 18 19 15 18 19 3 11 3 11 13 21 13 21 1 2 1 2 1 2 14 22 14 22 3 23 3 23 14 24 14 24 13 25 13 25 11 25 11 -0.8205 178.4142 0.3085 -179.5492 -0.4646 179.6502 -78.8297 43.1789 160.5426 99.3949 -138.5966 -21.2328 177.5783 -2.7511 -0.6987 178.9718 -177.7224 2.2369 0.5747 -179.466 173.8591 -63.7815 53.4941 50.2687 172.6281 -70.0963 -64.9999 57.3595 174.6351 0.2727 -179.8725 -179.4152 0.4395 -179.9892 -0.8239 -0.3197 178.8456 166.6179 -14.1941 42.8308 -137.9812 -71.2046 107.9834 179.6698 -0.1286 -0.193 -179.9913 0.0198 179.9009 -179.94 -0.0589 -0.0508 179.691 -179.2194 0.5225 -0.1827 -179.8998 179.6057 -0.1114 0.3093 -179.9722 -179.4335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:13,14,10,11,5,7,9,12,4,6,8,15,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s4;s6;s8;s3s9;s10;s11s13;s1s2s7;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238180 0.000000 7.377278 7.132741 0.000000 4.827112 4.355900 2.840034 0.000000 3.643554 2.939911 4.344066 1.504204 0.000000 5.604922 4.959983 2.467095 1.438291 2.556534 0.000000 2.351011 2.461745 5.080118 2.494443 1.532973 3.299149 0.000000 6.848314 6.370786 1.392891 2.452018 3.842050 1.425076 4.539723 0.000000 5.547102 5.399302 2.429779 1.376904 2.499993 2.426393 3.362411 2.772303 0.000000 5.555791 4.594499 3.746964 2.529992 3.002191 1.429569 3.513210 2.451637 3.760664 0.000000 7.842441 7.266921 2.420513 3.773314 5.032571 2.476625 5.621736 1.434266 4.206412 2.822159 0.000000 6.811495 6.713220 1.328636 2.425887 3.813822 2.779505 4.592837 2.334963 1.431596 4.206090 3.630694 0.000000 6.704646 5.739655 4.199455 3.771794 4.374332 2.434651 4.785436 2.807342 4.859825 1.372372 2.428799 4.993261 0.000000 7.774133 6.997992 3.675091 4.265524 5.233365 2.828642 5.713024 2.426673 5.041826 2.432162 1.370590 4.760248 1.426667 0.000000 1.377538 1.207593 6.517531 3.811621 2.498043 4.538128 1.498635 5.877088 4.729777 4.411772 6.862279 6.028982 5.619029 6.748389 0.000000 3.984189 2.620187 4.863181 2.166211 1.114946 2.743811 2.184370 4.124532 3.343058 2.719425 5.122183 4.536549 4.033510 5.079614 2.646039 0.000000 3.840632 3.201757 4.845171 2.164552 1.110851 3.442559 2.179445 4.591873 2.647430 4.029327 5.875693 4.060215 5.394216 6.192822 2.835031 1.760275 0.000000 2.429964 3.286825 5.130376 2.836566 2.192438 3.827707 1.113464 4.861110 3.265507 4.328680 6.040071 4.458138 5.571536 6.325494 2.159237 3.109045 2.494196 0.000000 2.834623 3.001941 4.866947 2.660299 2.192304 2.986580 1.115719 4.150581 3.656386 2.988062 5.039995 4.646145 4.097326 5.011453 2.136415 2.645464 3.106056 1.764824 0.000000 5.414570 5.444198 3.386102 2.156644 2.733448 3.430207 3.505686 3.857631 1.087080 4.676482 5.291177 2.175213 5.857739 6.116994 4.736891 3.682216 2.456129 3.180532 4.059379 0.000000 4.833556 3.626356 4.635492 2.767370 2.644816 2.177253 3.035089 3.437480 4.130944 1.090935 3.913059 4.871158 2.142809 3.425833 3.619087 2.093356 3.667723 4.026231 2.622882 4.878827 0.000000 8.801237 8.320660 2.611272 4.624343 5.978795 3.451028 6.570892 2.173356 4.807608 3.913488 1.091640 3.935800 3.434425 2.158973 7.868411 6.138344 6.756201 6.885957 5.995869 5.860998 5.004377 0.000000 7.526865 7.581225 2.073358 3.415829 4.690770 3.877490 5.425315 3.323227 2.192886 5.303599 4.493129 1.098004 6.056262 5.715909 6.847971 5.479605 4.755995 5.123686 5.557638 2.498243 5.957986 4.595029 0.000000 6.988051 5.880063 5.288184 4.669720 5.030544 3.429086 5.319786 3.896511 5.846969 2.144653 3.399757 6.066312 1.089481 2.170231 5.916480 4.522160 6.060071 6.200528 4.591417 6.803969 2.482594 4.318691 7.136458 0.000000 8.697091 7.895313 4.562244 5.355479 6.293121 3.918256 6.720140 3.425470 6.108113 3.403913 2.144122 5.732725 2.171736 1.090057 7.693518 6.080180 7.263335 7.346519 5.957628 7.188271 4.306049 2.509354 6.632413 2.471197 0.000000 0.994770 2.368296 8.318515 5.703134 4.423648 6.449199 3.249424 7.737916 6.465748 6.272825 8.690892 7.759653 7.381196 8.530554 1.988250 4.599671 4.547840 3.410138 3.705188 6.303089 5.449891 9.676918 8.480441 7.554718 9.419974 0.000000 1.0689338 0.3553806 0.2839251 -9.93787 -9.93322 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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 -18.81137 -18.77512 -13.99566 -10.04474 -9.94273 -9.93787 -9.93322 -9.92930 -9.92542 -9.91820 -9.91404 -9.91370 -9.91346 -9.91235 -9.90793 -1.04342 -0.95495 -0.87177 -0.78679 -0.76846 -0.72127 -0.69014 -0.68249 -0.63658 -0.58259 -0.57740 -0.55663 -0.52906 -0.48231 -0.47619 -0.46739 -0.44795 -0.43445 -0.42087 -0.41826 -0.39532 -0.38914 -0.38614 -0.37958 -0.36823 -0.35583 -0.35469 -0.33508 -0.32437 -0.31389 -0.31275 -0.30651 -0.28648 -0.27188 -0.24490 -0.23663 -0.21598 -0.20102 -0.08479 -0.05388 -0.04775 -0.02198 0.03294 0.03960 0.07830 0.09345 0.10422 0.11046 0.11721 0.12911 0.13403 0.13529 0.14602 0.14621 0.15414 0.15874 0.16923 0.18698 0.19837 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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 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 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 1.13232 0.85942 0.95210 0.87358 1.02330 1.23950 1.20129 0.23103 0.48151 0.42233 1.13245 0.85923 0.97499 0.82814 1.26538 1.04279 1.10342 0.41829 0.30453 0.27734 1.15975 0.83030 0.88828 0.74769 1.14050 0.93988 0.84774 0.24714 -0.07222 0.28176 1.17438 0.81386 0.76058 0.35633 0.90333 0.93641 0.75202 -0.19841 -0.13371 0.17305 1.17420 0.81418 0.71614 0.71985 0.87144 0.94148 0.88085 0.10446 0.26075 0.12148 1.17429 0.81373 0.75155 0.46160 0.91237 0.92514 0.79371 -0.16938 -0.08653 0.19053 1.17422 0.81418 0.72683 0.64601 0.87155 0.92204 0.90159 0.10977 0.20749 0.12192 1.17436 0.81379 0.76256 0.40664 0.92521 0.87445 0.78774 0.06361 0.05462 0.21221 1.17434 0.81400 0.75042 0.55119 0.91864 0.93957 0.78177 0.12774 0.06400 0.24298 1.17433 0.81396 0.75146 0.54836 0.94184 0.91687 0.77783 0.16529 0.05068 0.24136 1.17439 0.81398 0.75693 0.53361 0.93059 0.92981 0.75913 0.17825 0.01748 0.21943 1.17441 0.81413 0.76930 0.49726 0.89025 0.94356 0.75505 0.16676 0.16024 0.21621 1.17438 0.81407 0.75418 0.53565 0.90906 0.94967 0.76289 -0.01591 0.16377 0.22509 1.17439 0.81411 0.75599 0.52798 0.91631 0.94165 0.76294 0.06329 0.03471 0.22565 1.17462 0.81394 0.81276 0.20462 0.87477 0.78433 0.79956 0.10545 0.15234 0.09352 0.50647 0.24281 0.51086 0.25124 0.50326 0.22879 0.50187 0.22517 0.51800 0.24163 0.51865 0.23283 0.51280 0.22248 0.51662 0.24585 0.51848 0.24759 0.51803 0.24584 0.47181 0.15149 2.0438 -0.4201 0.6078 2.1733 -83.9758 -79.7038 -92.7711 9.0189 4.2007 -3.7802 1.5078 5.7798 -7.2876 9.0189 4.2007 -3.7802 60.5836 15.8516 -4.7180 -8.6794 -27.5273 26.6282 -5.0775 6.2281 1.0027 -11.7658 -2813.6203 -1067.9020 -250.2906 85.6279 118.8852 92.2179 -13.4636 -11.6358 -17.8309 -770.5861 -671.1751 -261.3189 -92.0248 15.1065 17.2613 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:13,14,10,11,5,7,9,12,4,6,8,15,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s4;s6;s8;s3s9;s10;s11s13;s1s2s7;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322230 0.000000 7.486976 7.259391 0.000000 4.940546 4.392038 2.892276 0.000000 3.771457 2.904852 4.410242 1.518921 0.000000 5.641638 5.148259 2.499710 1.446184 2.590555 0.000000 2.406331 2.478822 5.160501 2.537539 1.550291 3.319966 0.000000 6.899055 6.572599 1.392420 2.484903 3.897808 1.451957 4.588116 0.000000 5.740407 5.370837 2.450706 1.400277 2.537061 2.434423 3.456627 2.777364 0.000000 5.530499 4.915843 3.777611 2.538562 3.040971 1.434786 3.508933 2.479390 3.778226 0.000000 7.833652 7.537164 2.413524 3.796767 5.081315 2.491916 5.647163 1.431593 4.208882 2.840701 0.000000 6.965308 6.727453 1.345758 2.456882 3.854224 2.794570 4.674586 2.335149 1.430439 4.225692 3.632100 0.000000 6.651888 6.138644 4.233496 3.806524 4.438000 2.463095 4.796788 2.842410 4.895354 1.397354 2.449796 5.026840 0.000000 7.730163 7.358220 3.700236 4.304421 5.297792 2.859333 5.734412 2.456287 5.072020 2.455618 1.396372 4.790378 1.430833 0.000000 1.402667 1.250625 6.636397 3.886655 2.546956 4.648970 1.516396 6.003314 4.809931 4.550056 6.991884 6.111581 5.782471 6.902555 0.000000 4.071430 2.655157 4.951276 2.182531 1.104572 2.818735 2.174901 4.221537 3.365964 2.821895 5.225056 4.579364 4.163445 5.205718 2.711041 0.000000 4.016978 3.003678 4.885597 2.158195 1.104529 3.469830 2.174359 4.631872 2.642627 4.080039 5.917428 4.063562 5.472194 6.263167 2.825160 1.766012 0.000000 2.538159 3.245758 5.138932 2.841177 2.207239 3.768998 1.104636 4.817842 3.347872 4.241712 5.960635 4.501838 5.485765 6.240099 2.145048 3.101428 2.514558 0.000000 2.735019 3.089401 5.035416 2.753512 2.202071 3.036671 1.107792 4.258656 3.832768 2.940343 5.105765 4.828485 4.063916 5.029684 2.131552 2.592159 3.099968 1.762808 0.000000 5.666073 5.305822 3.417027 2.170551 2.752276 3.441256 3.610908 3.871498 1.095687 4.696106 5.302614 2.185664 5.898378 6.154506 4.786987 3.669000 2.417014 3.326577 4.245866 0.000000 4.818746 3.999968 4.683359 2.789948 2.697579 2.195433 3.036407 3.476873 4.172161 1.095551 3.936041 4.910040 2.157540 3.444809 3.780502 2.208193 3.743262 3.967229 2.521668 4.920643 0.000000 8.795358 8.574310 2.588380 4.647705 6.025729 3.466869 6.600318 2.164201 4.803194 3.934544 1.094298 3.928861 3.457393 2.184583 7.992313 6.237344 6.791243 6.809116 6.081665 5.866067 5.029962 0.000000 7.709536 7.548384 2.077353 3.446158 4.729433 3.891362 5.516697 3.318333 2.194153 5.321867 4.489401 1.096824 6.086691 5.741580 6.919776 5.513093 4.753617 5.194666 5.758861 2.512481 5.996727 4.580687 0.000000 6.889328 6.327009 5.328671 4.697845 5.083444 3.455102 5.310876 3.937911 5.882188 2.163357 3.436311 6.103035 1.095571 2.189660 6.075192 4.641918 6.135222 6.099209 4.507657 6.842326 2.481347 4.360738 7.170843 0.000000 8.641529 8.303030 4.577668 5.399860 6.367199 3.954688 6.747873 3.450925 6.138783 3.441470 2.165413 5.758411 2.190850 1.095440 7.864523 6.221370 7.344615 7.260321 5.977210 7.227011 4.339101 2.529469 6.651140 2.513984 0.000000 0.996081 2.398206 8.415849 5.783478 4.501562 6.485124 3.274788 7.791804 6.611471 6.268820 8.702130 7.880308 7.363923 8.519409 1.970461 4.645194 4.655104 3.488260 3.612413 6.485371 5.454528 9.690129 8.622767 7.500320 9.405689 0.000000 1.0516388 0.3407416 0.2774828 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5799 LenP2D= 19820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.46D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.970661988635 -667.989365484654 -0.018703496019 -668.148079775440 -0.158714290786 -668.017604244367 0.130475531073 -668.213083769618 -0.195479525251 -668.223953497466 -0.010869727848 -668.224401881107 -0.000448383641 -668.224472658081 -0.000070776974 -668.224475560278 -0.000002902197 -668.224435658292 0.000039901986 -668.224435385728 0.000000272564 -668.224435829587 -0.000000443859 -668.224435849901 -0.000000020314 -668.224435867754 -0.000000017854 -668.224435868122 -0.000000000367 -668.224435868137 -0.000000000015 -668.224435868133 0.000000000005 -668.224435868 17 6.655833441171e+02 -3.371009121091e+03 1.130664606973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04112457e-01 -1.65291642e-01 2.39124703e-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 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 0.014733831 0.010234062 0.025553511 0.003300250 -0.036702758 -0.059900815 -0.015380836 -0.006504881 0.003149401 0.007228496 -0.010095730 -0.007909472 -0.000005225 -0.003234262 -0.014748164 0.005641688 -0.002292921 -0.001182397 -0.007696876 0.004123356 0.007393834 -0.013302891 0.008143980 0.004556236 -0.010910393 0.013781811 0.004085280 0.015903120 0.009710583 -0.003062979 -0.002121673 0.020304124 0.001956659 0.009069315 0.008390083 -0.000878809 -0.010978808 -0.013032597 0.001740762 0.000359227 -0.019328501 -0.001465551 -0.001115843 0.025215067 0.044859429 0.001509516 0.002980684 0.005577552 -0.001693073 -0.000870575 0.004099262 0.001823867 -0.005751772 -0.004324929 0.002978488 0.000693313 -0.004378814 0.004605170 0.002981498 -0.001472904 0.001967681 -0.002732094 -0.000624379 -0.000880850 0.001938784 0.000311475 -0.000880093 -0.000651207 0.000105973 0.001778137 -0.003830273 -0.000817235 -0.003357704 -0.001911459 0.000690582 -0.002574523 -0.001558315 -0.003313509 0.059900815 0.012358385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.233183886295 -668.233208482920 -0.000024596625 -668.233208552738 -0.000000069818 -668.233208599185 -0.000000046447 -668.233208717121 -0.000000117936 -668.233208724280 -0.000000007159 -668.233208724373 -0.000000000093 -668.233208724442 -0.000000000069 -668.233208724434 0.000000000008 -668.233208724 9 6.649928775377e+02 -3.349561079406e+03 1.120289219071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 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 -18.820688 -18.778769 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0.460323 0.475340 0.491171 0.515058 0.531665 0.540816 0.553631 0.563540 0.571758 0.587124 0.608047 0.615439 0.628358 0.632734 0.656509 0.663268 0.672977 0.696207 0.708606 0.754753 0.755258 0.782456 0.791539 0.822992 0.846104 0.868192 0.877261 0.908036 0.928971 0.944139 0.954885 0.968195 0.981861 1.003315 1.017046 1.040256 1.092036 1.118750 1.136191 1.145982 1.173052 1.197642 1.230289 1.262708 1.312934 1.349820 1.429885 1.458266 1.491451 1.552243 1.664436 22.285967 22.385081 22.472739 22.535251 22.566545 22.600016 22.613255 22.651342 22.672071 22.680310 22.738295 22.775669 31.544739 41.440723 41.511636 29.116149 29.117220 22.045920 15.958070 15.953661 15.955174 15.954917 15.955740 15.952836 15.956471 15.954874 15.954742 15.953750 15.955808 15.954133 2.511731 2.856333 1.804775 1.576501 1.492932 1.590834 1.678412 1.646382 1.634889 1.581590 1.565157 1.733001 1.440671 1.424524 1.259228 1.409801 1.310045 1.335908 2.207764 1.304989 1.308137 1.461066 1.414018 1.158379 1.402312 1.741105 1.318790 1.866807 1.293767 1.466762 1.190112 1.339991 2.406126 1.250176 2.404973 1.189042 1.298425 1.881520 1.532117 2.181044 1.544921 1.547913 1.618692 1.585308 1.212096 1.152155 1.305159 1.478577 1.198507 1.719363 1.701304 1.178050 1.688283 1.314710 1.382035 1.488646 1.525732 1.366195 1.291334 1.566436 1.289489 1.139983 1.482311 1.457589 1.183955 1.325510 1.346368 1.509158 1.759882 1.303203 1.418245 1.575138 1.684341 1.654255 1.779651 1.666161 2.046396 1.788247 1.889717 1.731960 1.833427 1.539432 1.786886 1.616883 2.196571 1.758938 1.683819 2.214915 2.250409 2.009941 2.322811 1.762647 2.464268 2.475225 1.814868 1.974293 2.783239 2.605177 2.103191 2.375772 2.106966 2.465555 2.736527 2.644774 2.674229 2.339311 2.477171 2.209080 2.211208 2.569990 2.448927 2.662964 2.138776 2.633394 2.622114 2.455224 2.797854 2.905541 2.884158 2.847102 2.788323 2.651670 2.938977 2.864001 2.745834 2.956474 2.972519 2.577933 2.696275 2.780936 2.934928 2.618441 2.738149 2.918841 2.710168 2.761749 3.031529 2.888595 3.089466 3.684589 4.804635 5.178888 57.410356 57.403366 57.407684 57.408305 57.401262 57.405655 57.404317 57.382848 57.400109 57.398759 57.393918 57.379734 80.068836 105.854850 105.843188 6.649928775377D+02 PT2004S Tue Mar 6 00:27:16 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.416390 -0.206550 -0.010816 0.462164 -0.604830 0.232982 -0.495605 -0.075179 -0.364643 -0.381994 -0.313587 -0.387178 -0.272859 -0.217021 0.184079 0.250722 0.237894 0.267945 0.272960 0.240371 0.248517 0.264726 0.237531 0.233927 0.236135 0.376697 0.00000 -9.94014 -9.93851 -9.93226 -9.93008 -9.92031 -9.91871 -9.91824 -9.91808 -9.91710 -9.91109 -1.02715 -0.94736 -0.86788 -0.78121 -0.76306 -0.71867 -0.68752 -0.67878 -0.63566 -0.58174 -0.57565 -0.55298 -0.52715 -0.47892 -0.47605 -0.46372 -0.44359 -0.43692 -0.42254 -0.41577 -0.39505 -0.38568 -0.38164 -0.37849 -0.36488 -0.35725 -0.35424 -0.33846 -0.32696 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22.68031 22.73830 22.77567 31.54474 41.44072 41.51164 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 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 -18.82069 -18.77877 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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 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 1.13238 0.85936 0.95575 0.88872 1.04175 1.24021 1.15975 0.25537 0.48584 0.39280 1.13255 0.85916 0.97820 0.85371 1.24725 1.03601 1.09008 0.40953 0.36544 0.26045 1.15980 0.83025 0.89136 0.76225 1.12622 0.93642 0.84804 0.24755 -0.06381 0.28351 1.17443 0.81389 0.75918 0.38799 0.89666 0.92733 0.74499 -0.18758 -0.13702 0.17598 1.17422 0.81418 0.71807 0.71042 0.86316 0.94328 0.88049 0.09962 0.25342 0.12031 1.17433 0.81375 0.75012 0.48913 0.90323 0.91994 0.78846 -0.16991 -0.09389 0.18981 1.17424 0.81417 0.72742 0.64672 0.85417 0.92792 0.90521 0.10005 0.21638 0.12910 1.17439 0.81381 0.76289 0.41252 0.91584 0.87495 0.78558 0.06735 0.04537 0.21188 1.17437 0.81402 0.75058 0.55834 0.91420 0.93079 0.77823 0.12222 0.06727 0.24819 1.17436 0.81399 0.75061 0.56562 0.93133 0.91140 0.77581 0.16572 0.04945 0.24636 1.17441 0.81400 0.75669 0.54727 0.92746 0.92256 0.75588 0.17431 0.01276 0.22350 1.17443 0.81414 0.76969 0.49830 0.88456 0.94133 0.75428 0.16355 0.15560 0.21884 1.17441 0.81410 0.75427 0.54322 0.90097 0.94273 0.75973 -0.01220 0.16034 0.22723 1.17442 0.81414 0.75576 0.54024 0.91152 0.93173 0.75963 0.06494 0.04320 0.22851 1.17472 0.81397 0.81219 0.23739 0.87476 0.73122 0.80566 0.11966 0.17790 0.06095 0.50954 0.24189 0.51247 0.25137 0.50629 0.22383 0.50513 0.21811 0.51431 0.25233 0.51698 0.24352 0.51160 0.22586 0.51653 0.24499 0.51570 0.25431 0.51526 0.25137 0.47249 0.14858 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 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 -0.411938 -0.232384 -0.021581 0.444156 -0.577181 0.235027 -0.495395 -0.064568 -0.358203 -0.384643 -0.308828 -0.374716 -0.264792 -0.224097 0.191587 0.248575 0.236161 0.269871 0.276760 0.233362 0.239506 0.262542 0.238483 0.229989 0.233375 0.378931 0.00000 7.25675868e-01 -3.31241021e-01 3.09369752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8445 -0.8419 0.7863 2.1747 -85.9728 -77.5863 -94.5839 7.2719 5.6999 -2.7055 0.0749 8.4614 -8.5363 7.2719 5.6999 -2.7055 46.2713 7.7951 -4.3054 -1.1475 -35.1128 38.8168 -11.2432 5.5965 -1.2693 -6.7858 -3011.2121 -1049.3860 -283.9965 59.4016 186.9363 71.3202 7.4573 -0.8477 8.4288 -752.7976 -719.6442 -264.7998 -73.9820 10.4763 19.6952 0 -668.2332087 8.208E-9 2.975E-6 0.0556738,6.2908378,-6.3465116,5.406463,4.2377605,-2.0114565 C01 [X(C12H11N1O2)] 0.7256759 -0.331241 0.3093698 @ 0.000004272 0.000002572 -0.000001320 -0.000003844 0.000003298 0.000001579 0.000000829 -0.000001641 -0.000004305 -0.000001824 -0.000004359 -0.000001139 0.000000732 0.000005271 -0.000003422 -0.000000941 0.000001025 -0.000003207 0.000003718 -0.000003879 0.000004953 0.000001669 0.000000122 0.000010481 0.000000262 0.000001030 -0.000000366 -0.000000222 -0.000003534 -0.000000273 -0.000000666 -0.000002201 -0.000002602 -0.000007234 -0.000002356 -0.000000788 0.000005498 -0.000000952 0.000002588 -0.000000829 -0.000001165 0.000001711 0.000004712 0.000005166 -0.000004000 -0.000003845 0.000000270 -0.000000302 0.000000534 -0.000002890 -0.000001712 -0.000004366 0.000004099 -0.000001453 0.000000714 0.000003628 -0.000001899 -0.000002679 -0.000000015 -0.000001463 0.000001739 0.000000703 0.000001263 0.000000314 -0.000003068 0.000001598 -0.000002148 -0.000001060 -0.000000906 0.000001478 -0.000001738 0.000001996 0.000002684 -0.000003475 0.000003095 -0.000000557 0.000005149 -0.000000104 190.13389999999993 AuxInfo=1/0/N:13,14,10,11,5,7,9,12,4,6,8,15,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s4;s6;s8;s3s9;s10;s11s13;s1s2s7;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264736 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,10,11,5,7,9,12,4,6,8,15,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s4;s6;s8;s3s9;s10;s11s13;s1s2s7;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21014.inp" -scrdir="/scratch/" chk=000264736-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264736 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 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 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 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 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| 0.000107 0.000025 0.193371 0.029299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.609166e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.0457505024 172 404 172 53 53 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 26 26 26 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,10,11,5,7,9,12,4,6,8,15,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s4;s6;s8;s3s9;s10;s11s13;s1s2s7;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322230 0.000000 7.486976 7.259392 0.000000 4.940546 4.392039 2.892276 0.000000 3.771457 2.904852 4.410242 1.518921 0.000000 5.641638 5.148259 2.499711 1.446184 2.590554 0.000000 2.406331 2.478822 5.160502 2.537539 1.550291 3.319965 0.000000 6.899055 6.572600 1.392420 2.484904 3.897809 1.451958 4.588116 0.000000 5.740407 5.370837 2.450707 1.400277 2.537061 2.434423 3.456627 2.777365 0.000000 5.530499 4.915844 3.777611 2.538563 3.040971 1.434786 3.508933 2.479390 3.778227 0.000000 7.833651 7.537164 2.413525 3.796766 5.081314 2.491916 5.647162 1.431593 4.208883 2.840700 0.000000 6.965308 6.727453 1.345758 2.456881 3.854224 2.794570 4.674586 2.335149 1.430440 4.225692 3.632100 0.000000 6.651888 6.138645 4.233497 3.806525 4.438000 2.463095 4.796788 2.842411 4.895354 1.397354 2.449796 5.026840 0.000000 7.730163 7.358221 3.700236 4.304422 5.297792 2.859334 5.734412 2.456287 5.072021 2.455618 1.396372 4.790378 1.430833 0.000000 1.402667 1.250625 6.636397 3.886656 2.546956 4.648970 1.516396 6.003315 4.809931 4.550057 6.991884 6.111581 5.782472 6.902555 0.000000 4.071430 2.655158 4.951277 2.182531 1.104572 2.818735 2.174901 4.221538 3.365965 2.821896 5.225056 4.579365 4.163445 5.205718 2.711041 0.000000 4.016978 3.003678 4.885597 2.158195 1.104529 3.469830 2.174359 4.631872 2.642626 4.080039 5.917428 4.063562 5.472194 6.263167 2.825160 1.766013 0.000000 2.538158 3.245758 5.138932 2.841177 2.207239 3.768997 1.104636 4.817842 3.347872 4.241712 5.960635 4.501838 5.485764 6.240099 2.145048 3.101428 2.514558 0.000000 2.735019 3.089401 5.035416 2.753513 2.202071 3.036671 1.107791 4.258656 3.832768 2.940344 5.105765 4.828485 4.063916 5.029685 2.131552 2.592159 3.099968 1.762807 0.000000 5.666073 5.305823 3.417027 2.170551 2.752276 3.441255 3.610909 3.871499 1.095686 4.696106 5.302614 2.185664 5.898378 6.154506 4.786988 3.669001 2.417014 3.326577 4.245866 0.000000 4.818746 3.999968 4.683359 2.789949 2.697579 2.195434 3.036407 3.476874 4.172161 1.095552 3.936041 4.910041 2.157540 3.444810 3.780502 2.208193 3.743262 3.967229 2.521668 4.920643 0.000000 8.795357 8.574310 2.588379 4.647704 6.025728 3.466869 6.600317 2.164200 4.803195 3.934543 1.094298 3.928860 3.457392 2.184582 7.992312 6.237344 6.791242 6.809115 6.081665 5.866067 5.029962 0.000000 7.709536 7.548385 2.077353 3.446158 4.729433 3.891362 5.516696 3.318332 2.194153 5.321867 4.489401 1.096823 6.086691 5.741580 6.919777 5.513093 4.753617 5.194666 5.758861 2.512481 5.996727 4.580687 0.000000 6.889328 6.327010 5.328671 4.697845 5.083444 3.455103 5.310876 3.937911 5.882189 2.163357 3.436310 6.103036 1.095571 2.189660 6.075193 4.641918 6.135223 6.099208 4.507658 6.842326 2.481347 4.360738 7.170843 0.000000 8.641529 8.303030 4.577668 5.399860 6.367199 3.954688 6.747872 3.450925 6.138783 3.441470 2.165413 5.758411 2.190849 1.095439 7.864523 6.221369 7.344615 7.260320 5.977210 7.227011 4.339100 2.529469 6.651140 2.513983 0.000000 0.996081 2.398205 8.415848 5.783478 4.501561 6.485123 3.274787 7.791804 6.611470 6.268820 8.702129 7.880308 7.363922 8.519409 1.970460 4.645194 4.655104 3.488259 3.612413 6.485371 5.454528 9.690128 8.622766 7.500320 9.405688 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,10,11,5,7,9,12,4,6,8,15,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s4;s6;s8;s3s9;s10;s11s13;s1s2s7;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0516386 0.3407416 0.2774828 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= 6328 NPrTT= 32733 LenC2= 5799 LenP2D= 19820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.46D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.983092607173 -667.964103870793 0.018988736380 -668.131171922592 -0.167068051799 -668.037928448549 0.093243474044 -668.213639191012 -0.175710742463 -668.232271496019 -0.018632305008 -668.232980557760 -0.000709061741 -668.233155338739 -0.000174780979 -668.233163906792 -0.000008568053 -668.233165899862 -0.000001993070 -668.233214962022 -0.000049062160 -668.233215023861 -0.000000061839 -668.233215049176 -0.000000025315 -668.233215125445 -0.000000076270 -668.233215134515 -0.000000009070 -668.233215135034 -0.000000000519 -668.233215135073 -0.000000000039 -668.233215135080 -0.000000000007 -668.233215135 18 6.649929253169e+02 -3.349561205475e+03 1.120289314521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281439. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 4.48D+02 1.39D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.25D+02 3.24D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 5.13D-01 6.60D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 2.32D-04 1.67D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 4.07D-08 2.33D-05. 9 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 4.80D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.54D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.307 8.541 169.606 -13.737 2.752 82.044 309.466 16.649 371.259 -47.239 13.818 156.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1177.900S Tue Mar 6 00:32:21 2018 -18.82069 -18.77877 -13.99941 -10.04973 -9.94568 -9.94014 -9.93851 -9.93226 -9.93008 -9.92031 -9.91870 -9.91823 -9.91808 -9.91710 -9.91108 -1.02715 -0.94736 -0.86788 -0.78121 -0.76306 -0.71867 -0.68752 -0.67878 -0.63566 -0.58174 -0.57565 -0.55298 -0.52715 -0.47892 -0.47605 -0.46372 -0.44359 -0.43692 -0.42254 -0.41577 -0.39505 -0.38568 -0.38164 -0.37849 -0.36488 -0.35725 -0.35424 -0.33846 -0.32696 -0.31669 -0.31057 -0.30688 -0.28700 -0.27195 -0.24472 -0.23588 -0.21393 -0.20585 -0.08963 -0.06265 -0.05398 -0.02531 0.02778 0.03452 0.07386 0.09458 0.10227 0.10928 0.12122 0.12379 0.13056 0.13189 0.14266 0.14452 0.14797 0.15566 0.16694 0.17510 0.19264 0.19516 0.20709 0.21379 0.23727 0.24113 0.24810 0.25512 0.26228 0.27607 0.28028 0.28752 0.29114 0.30657 0.31143 0.32215 0.33153 0.34514 0.34991 0.35518 0.35984 0.36088 0.36744 0.37198 0.38323 0.39092 0.39993 0.40112 0.40725 0.41482 0.42087 0.44137 0.44645 0.46032 0.47535 0.49118 0.51506 0.53167 0.54082 0.55364 0.56355 0.57176 0.58710 0.60805 0.61544 0.62836 0.63273 0.65651 0.66327 0.67299 0.69621 0.70861 0.75473 0.75526 0.78244 0.79155 0.82299 0.84610 0.86819 0.87727 0.90804 0.92897 0.94414 0.95489 0.96821 0.98187 1.00332 1.01704 1.04026 1.09203 1.11876 1.13619 1.14597 1.17305 1.19765 1.23029 1.26271 1.31294 1.34982 1.42989 1.45827 1.49145 1.55224 1.66445 22.28597 22.38508 22.47274 22.53525 22.56655 22.60002 22.61326 22.65134 22.67207 22.68031 22.73830 22.77567 31.54474 41.44073 41.51164 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 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 -0.411937 -0.232390 -0.021603 0.444163 -0.577181 0.234984 -0.495395 -0.064497 -0.358207 -0.384657 -0.308874 -0.374698 -0.264779 -0.224104 0.191596 0.248573 0.236173 0.269872 0.276762 0.233360 0.239520 0.262557 0.238475 0.229984 0.233373 0.378932 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 -0.033005 -0.232390 -0.021603 0.444163 -0.092436 0.234984 0.051239 -0.064497 -0.124847 -0.145137 -0.046317 -0.136224 -0.034795 0.009269 0.191596 0.00000 7.41643692e-01 -2.99250872e-01 3.03960152e-01 1.70307013e+02 8.54137179e+00 1.69606448e+02 -1.37372529e+01 2.75216228e+00 8.20442908e+01 -0.0006 -0.0003 0.0002 1.4485 5.5031 7.3425 12.8162 35.9675 62.6257 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 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 11.0322 35.8202 62.6232 105.2160 148.8437 175.7173 187.5644 263.6533 289.6481 403.2974 438.9213 446.5012 470.6010 497.1363 507.9177 514.3019 553.1610 586.2764 611.5000 644.4533 656.5799 703.8456 771.9537 786.6061 800.0312 809.1420 842.9799 854.3191 879.8394 898.1646 961.9198 969.5437 982.7760 998.4184 1020.3569 1022.3065 1056.5454 1076.7646 1080.0069 1142.9569 1155.9273 1176.4146 1219.3963 1243.1100 1249.1185 1262.4980 1275.4469 1306.4767 1343.8916 1368.3496 1380.0945 1388.6056 1431.1331 1444.9116 1453.1397 1487.8708 1511.7187 1553.7443 1587.6749 1621.4873 1665.0320 3001.6008 3016.2822 3054.3671 3078.4624 3118.9960 3127.9344 3140.8064 3145.7537 3156.6594 3172.4790 3510.5717 11.1784 5.4169 5.3304 2.3405 4.2400 4.3163 7.1855 4.5418 3.1761 4.3632 3.3189 3.2376 3.1437 6.0016 2.3483 4.0015 6.0688 3.8480 4.3707 1.3885 3.4449 4.4257 1.3582 1.5462 3.0070 4.6558 5.5096 1.4129 1.7715 2.9604 1.4444 1.3864 2.4025 1.3277 2.8482 2.9973 2.2892 2.2785 2.7566 1.3912 1.2422 1.1742 2.0221 1.4216 1.7156 1.5439 1.3428 1.9139 2.9815 1.7819 2.1855 2.6707 2.6636 1.0981 2.7325 1.1356 3.4706 6.8060 6.7204 6.3633 8.2758 1.0632 1.0602 1.0974 1.1017 1.0883 1.0854 1.0898 1.0960 1.0955 1.0994 1.0640 0.0008 0.0041 0.0123 0.0153 0.0553 0.0785 0.1489 0.1860 0.1570 0.4181 0.3767 0.3803 0.4102 0.8739 0.3569 0.6236 1.0941 0.7793 0.9629 0.3398 0.8750 1.2918 0.4769 0.5637 1.1339 1.7960 2.3068 0.6076 0.8080 1.4071 0.7874 0.7679 1.3671 0.7798 1.7471 1.8456 1.5056 1.5565 1.8944 1.0708 0.9779 0.9574 1.7715 1.2944 1.5772 1.4499 1.2870 1.9248 3.1726 1.9658 2.4526 3.0341 3.2142 1.3508 3.3996 1.4812 4.6730 9.6806 9.9809 9.8574 13.5177 5.6437 5.6830 6.0318 6.1513 6.2379 6.2566 6.3342 6.3904 6.4313 6.5192 7.7256 1.5717 0.1604 0.8546 0.3193 0.9600 5.9379 2.5052 0.3746 0.5161 3.4601 10.4450 18.9111 0.1718 20.2836 19.5254 8.0239 25.3623 2.5873 1.3598 122.0799 3.6088 4.2051 71.7257 11.3101 3.6019 1.5970 4.5360 35.7072 0.4377 4.1420 0.1850 4.1629 13.4895 0.1024 87.0939 81.6440 20.1118 100.7464 20.8897 5.2874 3.2051 1.2461 1.2742 2.1808 3.0455 10.4760 4.5331 36.3440 20.7126 49.8175 4.0404 6.3506 8.2513 29.0024 2.8636 14.8171 27.1926 13.3312 30.3735 2.9912 218.8213 6.1060 15.8509 0.8016 15.9682 17.1132 0.5068 13.1387 32.8450 21.6448 19.1471 23.1632 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 -0.13 -0.37 0.08 0.26 0.60 -0.06 0.02 0.03 -0.04 0.00 -0.07 -0.04 -0.01 -0.11 -0.05 -0.02 -0.04 0.01 -0.01 -0.10 -0.05 -0.01 0.01 0.01 0.03 -0.05 -0.09 -0.06 -0.05 0.05 -0.03 0.04 0.06 0.04 -0.01 -0.08 -0.08 -0.02 0.10 -0.07 0.03 0.10 0.06 0.09 -0.01 -0.04 -0.12 -0.04 0.01 -0.13 -0.07 -0.12 -0.12 -0.01 0.06 -0.17 -0.09 0.05 -0.07 -0.13 -0.07 -0.09 0.05 -0.02 0.08 0.06 0.07 0.01 -0.12 -0.11 -0.03 0.14 -0.08 0.05 0.14 -0.07 -0.19 0.09 0.11 0.31 0.00 0.11 0.05 0.03 0.06 0.02 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