Gaussian 09 GINC-KIMIK2069 CBGUSER 000235408 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.25839999999994 0 1 AuxInfo=1/0/N:6,7,8,9,10,12,14,13,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,10.3/rA:34SSCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s5;s1;s11;s2s11;s2s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24711.inp" -scrdir="/scratch/" chk=000235408.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 000235408 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 32 32 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 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 5 11 13 14 4 6 7 8 5 15 16 9 10 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 13 14 32 33 34 1.8741 1.7494 1.7408 1.7431 1.5562 1.5492 1.5429 1.5342 1.5301 1.1116 1.1125 1.5278 1.5204 1.0946 1.0936 1.094 1.0932 1.0939 1.095 1.094 1.0957 1.0994 1.0979 1.0972 1.0974 1.098 1.0982 1.1046 1.4458 1.3599 1.3599 1.0833 1.0775 1.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 13 4 4 4 6 6 7 3 3 3 5 5 15 1 1 1 4 4 9 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 12 11 11 14 2 2 11 2 2 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 14 6 7 8 7 8 8 5 15 16 15 16 16 4 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 14 32 32 11 33 33 12 34 34 105.4998 93.2903 107.0843 110.4027 113.176 107.9188 108.3938 109.6816 120.9893 107.9748 106.739 108.1507 107.7716 103.9467 110.7768 106.6105 101.8495 109.9169 116.1084 110.9449 111.1003 111.8193 111.5587 107.2395 107.1344 107.7496 112.0271 111.6572 111.0608 107.4789 107.0928 107.2669 111.5348 111.6978 111.6596 107.5639 107.2934 106.8265 112.0165 111.2707 112.3852 106.7214 106.9858 107.1294 112.4497 110.7278 111.991 107.1415 107.246 106.9896 121.5362 124.0231 114.3284 112.8031 121.7223 125.4724 109.3912 121.7786 128.8272 110.1867 121.134 128.6786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 5 5 14 14 13 13 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 15 15 15 16 16 16 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 9 9 9 1 1 13 13 1 1 12 12 11 11 32 32 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 5 5 5 11 11 13 13 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 4 9 10 12 13 11 33 12 34 5 15 16 5 15 16 5 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 9 10 1 9 10 1 9 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 2 33 2 33 2 34 2 34 -59.737 59.8271 176.1705 -91.9535 92.1212 -0.0252 179.3995 -0.0877 -179.8139 161.8977 36.6657 -74.5681 -80.8614 153.9066 42.6728 42.5133 -82.7187 166.0476 176.7129 56.933 -63.8151 57.8521 -61.9277 177.3241 -60.869 179.3512 58.603 62.8494 -57.7654 -177.4443 179.5734 58.9586 -60.7203 -62.5305 176.8547 57.1758 174.4377 54.0286 -65.525 55.8089 -64.6003 175.8462 -61.7911 177.7997 58.2461 -79.359 163.0817 36.1413 45.7917 -71.7676 161.292 157.5952 40.0359 -86.9045 52.7839 172.1544 -67.7028 172.9039 -67.7256 52.4173 -57.3141 62.0564 -177.8008 -61.6965 178.48 59.1553 177.8751 58.0515 -61.2732 51.4487 -68.3748 172.3004 -176.4967 2.9966 -0.2024 179.2909 176.3176 -3.0545 0.1285 -179.2436 0.1731 179.8729 -179.2977 0.4021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 8778 NPrTT= 41968 LenC2= 8158 LenP2D= 26161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.88D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00242 0.00302 0.00392 0.00446 0.00484 0.00764 0.01283 0.01582 0.01685 0.01774 0.02062 0.02175 0.02281 0.02301 0.02930 0.04222 0.04372 0.04735 0.05246 0.05333 0.05360 0.05402 0.05455 0.05479 0.05522 0.05546 0.05571 0.05700 0.05745 0.05883 0.06413 0.07978 0.10269 0.13107 0.13942 0.14705 0.15209 0.15549 0.15976 0.15992 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16065 0.16096 0.16218 0.16409 0.17465 0.18624 0.19798 0.22648 0.24175 0.24488 0.25689 0.26202 0.27401 0.28272 0.28849 0.29068 0.29174 0.30154 0.30351 0.30555 0.31428 0.32352 0.32477 0.33080 0.33658 0.33872 0.33910 0.33918 0.34000 0.34075 0.34210 0.34256 0.34291 0.34348 0.34361 0.34388 0.34561 0.35232 0.35623 0.36334 0.36604 0.38786 0.40436 0.48922 0.56534 RFO step: Lambda=-7.69277572D-07. 1 2 3 0.00189220 0.00000204 0.00000000 0.00000175 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.72860 3.45325 3.39285 3.40228 2.96531 2.94589 2.93983 2.93040 2.93997 2.09703 2.10325 2.92123 2.91641 2.09053 2.09207 2.09142 2.08320 2.09226 2.09151 2.09271 2.08756 2.08475 2.08672 2.09401 2.08707 2.08808 2.08965 2.08371 2.74139 2.62304 2.61237 2.06388 2.05611 2.05648 1.79953 1.57102 1.84591 1.95281 1.98878 1.87333 1.88748 1.90989 2.16941 1.88204 1.85098 1.85385 1.84714 1.83559 1.94231 1.87717 1.79029 1.89455 2.03632 1.91608 1.93198 1.94038 1.93985 1.88268 1.88460 1.88208 1.96452 1.93687 1.91919 1.88603 1.87518 1.87897 1.91361 1.94622 1.96082 1.88835 1.88669 1.86555 1.93632 1.91411 1.94471 1.89096 1.89307 1.88306 1.92331 1.91513 1.96298 1.88662 1.88570 1.88812 2.16568 2.14468 1.97071 1.98139 2.14128 2.16035 1.95322 2.08620 2.24337 1.94843 2.07651 2.25823 -1.09224 0.98073 3.00078 -1.52335 1.69304 0.00209 3.11576 -0.00166 -3.13734 2.95684 0.77396 -1.18518 -1.29211 2.80819 0.84906 0.88603 -1.29685 3.02720 3.08991 0.99771 -1.09900 1.00256 -1.08964 3.09684 -1.05636 3.13462 1.03791 1.20038 -0.91586 -2.99284 -3.06522 1.10173 -0.97525 -1.02090 -3.13715 1.06906 3.05778 0.96682 -1.12712 1.01084 -1.08011 3.10913 -1.02454 -3.11549 1.07375 -1.35474 2.86592 0.69093 0.84029 -1.22225 2.88595 2.78557 0.72304 -1.45195 0.92271 3.01098 -1.18849 3.02610 -1.16882 0.91491 -1.01258 1.07569 -3.12377 -1.09197 3.11575 1.01319 3.06381 0.98834 -1.11422 0.89979 -1.17568 3.00495 -3.07267 0.05010 0.00074 3.12350 3.07234 -0.03819 -0.00201 -3.11254 0.00088 3.13577 -3.12165 0.01324 0.00008 -0.00019 -0.00008 -0.00011 -0.00007 -0.00012 -0.00004 -0.00004 -0.00008 0.00001 0.00001 -0.00011 -0.00010 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00005 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00006 0.00008 0.00003 -0.00011 0.00000 0.00004 0.00001 -0.00005 0.00010 0.00004 0.00002 -0.00009 -0.00005 0.00004 0.00003 -0.00029 0.00010 0.00006 0.00007 0.00013 -0.00004 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00009 0.00006 0.00003 -0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00002 -0.00002 0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00011 -0.00019 0.00005 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00006 0.00006 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00008 0.00004 0.00005 0.00005 0.00019 0.00017 0.00008 0.00004 0.00009 0.00008 -0.00031 0.00013 -0.00003 0.00003 -0.00006 0.00001 0.00001 0.00004 -0.00006 0.00004 0.00006 -0.00015 0.00010 0.00003 -0.00002 0.00002 0.00003 -0.00011 0.00001 0.00009 -0.00010 -0.00003 -0.00008 0.00007 0.00008 0.00006 -0.00016 0.00000 0.00014 0.00001 0.00000 0.00002 -0.00006 0.00002 -0.00001 0.00004 0.00002 -0.00002 -0.00008 0.00002 -0.00009 0.00007 0.00002 0.00007 -0.00005 -0.00005 0.00005 0.00001 0.00004 0.00000 -0.00003 0.00007 -0.00003 0.00004 -0.00002 -0.00002 -0.00007 0.00008 -0.00001 -0.00007 0.00012 -0.00005 0.00085 0.00072 0.00084 0.00024 0.00000 0.00013 0.00009 0.00001 -0.00001 -0.00106 -0.00082 -0.00090 -0.00105 -0.00081 -0.00088 -0.00102 -0.00077 -0.00085 -0.00038 -0.00038 -0.00039 -0.00040 -0.00041 -0.00042 -0.00046 -0.00046 -0.00048 -0.00100 -0.00091 -0.00102 -0.00102 -0.00092 -0.00103 -0.00098 -0.00089 -0.00100 -0.00016 -0.00018 -0.00017 -0.00009 -0.00012 -0.00011 -0.00013 -0.00016 -0.00015 0.00036 0.00042 0.00038 0.00021 0.00027 0.00023 0.00022 0.00027 0.00024 0.00016 0.00021 0.00025 0.00009 0.00014 0.00017 0.00008 0.00013 0.00017 0.00031 0.00036 0.00036 0.00031 0.00036 0.00036 0.00038 0.00043 0.00043 0.00002 -0.00009 0.00024 0.00014 -0.00001 0.00003 -0.00023 -0.00019 -0.00014 -0.00012 -0.00003 -0.00002 0.00054 -0.00075 -0.00026 -0.00054 -0.00008 -0.00036 -0.00014 -0.00008 -0.00017 0.00001 0.00003 -0.00040 -0.00034 0.00003 -0.00003 -0.00002 0.00002 -0.00003 0.00003 0.00003 0.00007 0.00006 0.00008 0.00000 0.00002 0.00004 0.00009 0.00012 0.00020 0.00015 -0.00010 0.00000 0.00008 0.00002 0.00012 0.00024 0.00039 -0.00016 -0.00040 -0.00012 0.00024 0.00008 -0.00063 0.00015 0.00003 0.00017 0.00044 -0.00011 -0.00029 0.00025 -0.00029 0.00021 0.00010 0.00002 -0.00015 -0.00003 0.00003 0.00004 0.00009 0.00003 -0.00004 -0.00008 0.00022 -0.00005 -0.00003 -0.00001 0.00005 -0.00002 0.00002 0.00007 0.00011 -0.00023 0.00019 0.00006 -0.00017 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-0.00127 -0.00104 -0.00078 -0.00097 0.00014 0.00001 0.00031 -0.00020 -0.00033 -0.00003 -0.00028 -0.00041 -0.00011 0.00027 0.00006 -0.00024 -0.00001 -0.00022 -0.00052 0.00013 -0.00007 -0.00038 -0.00067 -0.00050 -0.00070 -0.00084 -0.00066 -0.00086 -0.00055 -0.00038 -0.00058 0.00257 0.00270 0.00280 0.00310 0.00323 0.00333 0.00280 0.00292 0.00303 -0.00017 -0.00009 -0.00219 -0.00211 0.00069 -0.00127 0.00266 0.00070 0.00068 -0.00001 0.00060 -0.00009 3.72910 3.45250 3.39262 3.40175 2.96533 2.94534 2.93974 2.93035 2.93980 2.09705 2.10329 2.92080 2.91609 2.09063 2.09209 2.09146 2.08327 2.09228 2.09161 2.09281 2.08770 2.08486 2.08685 2.09407 2.08717 2.08816 2.08979 2.08387 2.74177 2.62336 2.61235 2.06392 2.05628 2.05657 1.79934 1.57140 1.84627 1.95268 1.98832 1.87322 1.88773 1.91002 2.16872 1.88223 1.85107 1.85387 1.84768 1.83551 1.94200 1.87744 1.79002 1.89464 2.03643 1.91618 1.93173 1.94032 1.93980 1.88278 1.88477 1.88218 1.96432 1.93678 1.91954 1.88599 1.87514 1.87898 1.91361 1.94622 1.96083 1.88846 1.88683 1.86530 1.93643 1.91419 1.94445 1.89101 1.89318 1.88299 1.92328 1.91527 1.96300 1.88647 1.88589 1.88796 2.16587 2.14453 1.97055 1.98149 2.14112 2.16041 1.95303 2.08643 2.24338 1.94831 2.07683 2.25802 -1.09155 0.98153 3.00168 -1.52355 1.69506 0.00017 3.11560 -0.00099 -3.13605 2.95562 0.77310 -1.18607 -1.29331 2.80736 0.84819 0.88452 -1.29800 3.02602 3.08765 0.99551 -1.10125 1.00031 -1.09182 3.09460 -1.05884 3.13222 1.03545 1.19874 -0.91725 -2.99441 -3.06656 1.10064 -0.97652 -1.02194 -3.13793 1.06809 3.05792 0.96684 -1.12681 1.01064 -1.08044 3.10910 -1.02482 -3.11590 1.07364 -1.35447 2.86597 0.69069 0.84027 -1.22247 2.88543 2.78571 0.72296 -1.45232 0.92204 3.01048 -1.18918 3.02526 -1.16948 0.91404 -1.01313 1.07531 -3.12435 -1.08939 3.11845 1.01600 3.06691 0.99156 -1.11088 0.90259 -1.17275 3.00798 -3.07284 0.05001 -0.00145 3.12140 3.07303 -0.03947 0.00065 -3.11184 0.00155 3.13576 -3.12106 0.01315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000045 0.008371 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.219931e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 5 11 13 14 4 6 7 8 5 15 16 9 10 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 13 14 32 33 34 1.9731 1.8274 1.7954 1.8004 1.5692 1.5589 1.5557 1.5507 1.5558 1.1097 1.113 1.5459 1.5433 1.1063 1.1071 1.1067 1.1024 1.1072 1.1068 1.1074 1.1047 1.1032 1.1042 1.1081 1.1044 1.105 1.1058 1.1027 1.4507 1.3881 1.3824 1.0922 1.088 1.0882 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 13 4 4 4 6 6 7 3 3 3 5 5 15 1 1 1 4 4 9 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 12 11 11 14 2 2 11 2 2 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 14 6 7 8 7 8 8 5 15 16 15 16 16 4 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 14 32 32 11 33 33 12 34 34 103.1052 90.0129 105.7627 111.8879 113.9487 107.3337 108.1446 109.4288 124.2982 107.833 106.0534 106.2181 105.8332 105.1717 111.2862 107.5539 102.5759 108.5496 116.6728 109.7833 110.6942 111.1756 111.1452 107.8694 107.9796 107.8354 112.5589 110.9742 109.9612 108.0616 107.4398 107.6571 109.642 111.51 112.3464 108.1946 108.0996 106.8879 110.9431 109.6705 111.4238 108.3443 108.4652 107.8913 110.1977 109.7289 112.4703 108.0955 108.0428 108.1815 124.0843 122.8811 112.9136 113.5253 122.6863 123.7789 111.9112 119.5304 128.5354 111.6369 118.9752 129.3869 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 5 5 14 14 13 13 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 15 15 15 16 16 16 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 9 9 9 1 1 13 13 1 1 12 12 11 11 32 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 5 5 5 11 11 13 13 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 4 9 10 12 13 11 33 12 34 5 15 16 5 15 16 5 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 9 10 1 9 10 1 9 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 2 33 2 33 2 34 2 -62.581 56.1918 171.9319 -87.2816 97.0042 0.1195 178.5198 -0.0954 -179.7564 169.4145 44.3444 -67.9055 -74.0322 160.8977 48.6478 50.7658 -74.3043 173.4458 177.0391 57.1648 -62.9679 57.4427 -62.4316 177.4357 -60.5252 179.6005 59.4678 68.7766 -52.4752 -171.4771 -175.624 63.1242 -55.8777 -58.4935 -179.7453 61.2528 175.1979 55.395 -64.5792 57.917 -61.8859 178.1399 -58.7017 -178.5046 61.5213 -77.6207 164.2049 39.5874 48.1449 -70.0296 165.3529 159.6015 41.4271 -83.1905 52.8672 172.5163 -68.0952 173.3827 -66.9683 52.4202 -58.0165 61.6325 -178.979 -62.5651 178.5192 58.0517 175.5433 56.6276 -63.8398 51.5543 -67.3614 172.1712 -176.0509 2.8704 0.0422 178.9635 176.0322 -2.1883 -0.1149 -178.3354 0.0502 179.6665 -178.8576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:6,7,8,9,10,12,14,13,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,10.3/rA:34SSCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s5;s1;s11;s2s11;s2s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.249353 0.000000 3.600502 5.788838 0.000000 2.808544 4.949994 1.556162 0.000000 1.874069 5.122550 2.686076 1.530147 0.000000 4.662363 5.684879 1.549210 2.497637 3.929550 0.000000 4.681061 7.262762 1.542933 2.544873 3.393336 2.500311 0.000000 3.268795 5.845358 1.534169 2.579628 3.109956 2.500736 2.515706 0.000000 2.735589 5.209703 3.955104 2.503685 1.527841 4.983403 4.519365 4.602854 0.000000 2.644615 6.521282 3.115250 2.588558 1.520417 4.619324 3.245724 3.255481 2.511322 0.000000 1.749362 2.539977 4.277824 3.282845 2.885242 4.845721 5.611433 4.192959 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0.85652 0.21939 0.02473 0.29727 0.51226 0.24222 0.51221 0.28227 0.51572 0.26699 0.51658 0.26588 0.51715 0.27184 0.51986 0.23601 0.51679 0.27196 0.51584 0.26938 0.51670 0.27781 0.51456 0.25917 0.51828 0.27261 0.51205 0.25865 0.51409 0.26640 0.51331 0.24030 0.51195 0.24996 0.51295 0.26581 0.51310 0.26294 0.51428 0.21478 0.51021 0.19790 0.51174 0.20971 0.4438 0.2798 -1.6739 1.7542 -97.0856 -100.3300 -106.2955 -1.7706 2.9262 -3.0760 4.1515 0.9070 -5.0585 -1.7706 2.9262 -3.0760 21.6626 15.3959 -21.4046 21.5626 16.8627 -18.9156 25.0268 1.1857 -2.8509 2.3441 -3452.0643 -1330.2347 -566.5589 -139.1048 109.2554 -89.8796 -19.9952 6.5969 -8.3494 -833.1325 -706.2078 -323.5630 -10.3541 8.6009 -21.7686 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 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:6,7,8,9,10,12,14,13,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,10.3/rA:34SSCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s5;s1;s11;s2s11;s2s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419651 0.000000 3.741755 5.971483 0.000000 2.922713 5.146012 1.569174 0.000000 1.973091 5.304408 2.762976 1.555768 0.000000 4.875437 5.941743 1.558897 2.494293 3.990808 0.000000 4.760842 7.475782 1.555690 2.588930 3.445339 2.509068 0.000000 3.446337 5.904393 1.550701 2.615806 3.288424 2.518027 2.535696 0.000000 2.850014 5.347905 4.009950 2.517983 1.545850 4.966685 4.603250 4.758882 0.000000 2.756968 6.741695 3.262076 2.637760 1.543295 4.739145 3.307926 3.610641 2.527125 0.000000 1.827381 2.647678 4.427554 3.407121 2.977830 5.068208 5.746858 4.313549 3.250259 4.261727 0.000000 2.900867 2.643476 5.644155 4.399129 3.801525 6.218181 6.888612 5.710229 3.465418 5.072067 1.450679 0.000000 2.831982 1.795421 4.439472 3.734276 3.843027 4.701065 5.931942 4.209903 4.293816 5.182063 1.388051 2.366248 0.000000 4.109106 1.800411 6.416893 5.244347 4.951369 6.698564 7.774442 6.500235 4.574475 6.327725 2.369911 1.382409 2.542925 0.000000 2.927080 4.124169 2.181805 1.109700 2.148538 2.557432 3.503804 2.959428 2.788225 3.525109 2.788212 3.758337 2.854902 4.391824 0.000000 3.853721 5.764046 2.160318 1.112991 2.145700 2.734902 2.687752 3.527947 2.543479 3.035122 4.211633 4.969134 4.568744 5.748532 1.765407 0.000000 5.685968 6.781523 2.207445 3.481230 4.901086 1.106261 2.728806 2.767664 5.985704 5.446224 5.985703 7.207785 5.526713 7.670201 3.622268 3.724514 0.000000 5.446476 6.310845 2.214180 2.710026 4.249881 1.107074 2.778410 3.498785 4.942388 5.029724 5.534054 6.510882 5.252263 6.944889 2.800100 2.487254 1.789141 0.000000 4.725120 5.040434 2.213537 2.759443 4.192467 1.106732 3.492533 2.765894 5.085804 5.194275 4.562515 5.694902 3.944502 5.996435 2.359965 3.173687 1.790117 1.789136 0.000000 4.551480 7.858837 2.225140 2.941973 3.283284 3.498625 1.102381 2.800191 4.493521 2.667725 5.832337 6.948375 6.223816 7.980100 3.977171 3.136605 3.741542 3.819120 4.383918 0.000000 5.331485 7.807608 2.208864 2.791302 3.714015 2.780567 1.107175 3.510153 4.552872 3.651757 6.171643 7.163549 6.403356 8.009615 3.701980 2.424038 3.107776 2.590568 3.811107 1.788268 0.000000 5.594183 8.133010 2.195616 3.541350 4.475941 2.703730 1.106780 2.785096 5.690561 4.288036 6.560567 7.782985 6.586219 8.607258 4.322903 3.679119 2.452719 3.073140 3.725652 1.780882 1.787225 0.000000 4.510544 6.723446 2.187585 3.560678 4.345880 2.727902 2.757908 1.107412 5.813448 4.505700 5.344296 6.759752 5.090221 7.479091 3.900202 4.336799 2.512320 3.756779 3.072918 3.109928 3.781176 2.546217 0.000000 3.165340 4.985561 2.209352 2.856732 3.490333 2.788442 3.512852 1.104690 4.852082 4.143375 3.664316 5.099445 3.318377 5.750122 2.785368 3.877435 3.149842 3.808183 2.577712 3.832580 4.380610 3.796305 1.791834 0.000000 3.046276 6.284980 2.218693 2.939123 3.075592 3.505296 2.820315 1.103203 4.619622 3.023685 4.324443 5.690435 4.505962 6.652174 3.457108 3.881790 3.784742 4.385821 3.801165 2.635414 3.838847 3.180909 1.789556 1.773544 0.000000 2.947826 5.710816 4.906723 3.491778 2.197567 5.977323 5.438300 5.453102 1.104242 2.766192 3.471683 3.427326 4.721560 4.657990 3.746081 3.616421 6.969855 6.019698 6.068841 5.152857 5.454636 6.522091 6.526633 5.512878 5.128771 0.000000 3.852277 6.233945 4.204722 2.808257 2.184205 5.086418 4.488550 5.214355 1.108105 2.777989 4.302074 4.484434 5.238658 5.495507 3.274959 2.390677 6.076715 4.854041 5.379499 4.396659 4.189588 5.590055 6.187025 5.478353 5.126593 1.793727 0.000000 3.102675 4.515108 4.277714 2.712364 2.203778 4.942851 5.123056 5.045289 1.104431 3.501485 2.837916 2.826361 3.742488 3.724132 2.538983 2.724523 6.025667 4.865219 4.854513 5.211916 5.042720 6.166969 6.104171 4.935807 5.091435 1.792110 1.788746 0.000000 2.913230 7.061184 4.331636 3.572638 2.186377 5.798502 4.394627 4.536251 2.703372 1.104965 4.466527 5.061433 5.581063 6.402793 4.324418 3.942457 6.528465 6.081221 6.176886 3.671943 4.702290 5.351026 5.446420 4.957503 3.819863 2.478936 3.033458 3.735488 0.000000 3.782090 7.478768 3.404876 2.874394 2.180991 4.784409 3.021605 4.093140 2.826011 1.105796 5.125775 5.861986 5.985266 7.065701 3.899177 2.882533 5.449911 4.876565 5.417505 2.354918 3.084448 4.024869 4.865520 4.783997 3.650716 3.194172 2.623619 3.833312 1.789626 0.000000 2.898792 7.024516 3.075008 2.968842 2.213234 4.632485 3.040597 3.027896 3.504382 1.102650 4.571623 5.591578 5.330879 6.820349 3.853633 3.568924 5.160935 5.118086 5.122961 2.255781 3.678181 3.834184 3.794801 3.682030 2.226159 3.755765 3.824524 4.375383 1.786483 1.788725 0.000000 3.122218 3.701855 6.128998 4.778252 3.878233 6.866885 7.211845 6.262663 3.259713 4.957846 2.237973 1.092157 3.389799 2.186946 4.337263 5.246224 7.880342 7.095931 6.474137 7.138574 7.429731 8.177929 7.349583 5.788211 6.094590 2.897739 4.244791 2.788943 4.731722 5.718983 5.597730 0.000000 3.133749 2.516562 4.003033 3.693706 4.076585 4.140561 5.534378 3.553784 4.837569 5.298793 2.234348 3.421110 1.088046 3.603362 2.876512 4.616317 4.816815 4.855826 3.326022 5.902742 6.118079 6.035568 4.291879 2.538499 3.994280 5.374438 5.709863 4.415497 5.841762 6.079379 5.249985 4.401053 0.000000 5.104561 2.514759 7.423807 6.189827 5.865324 7.651312 8.753353 7.573417 5.284953 7.223147 3.427405 2.237087 3.601107 1.088240 5.339906 6.589017 8.640099 7.814122 6.937779 8.962118 8.919038 9.610004 8.553474 6.830454 7.724566 5.275500 6.131100 4.382619 7.223243 7.917882 7.787022 2.681039 4.637259 0.000000 0.8224521 0.3334877 0.2797047 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 41968 LenC2= 8106 LenP2D= 25838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.17D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1264.07309331412 -1264.17521274499 -0.102119430874 -1264.49865330144 -0.323440556444 -1264.50383464371 -0.005181342271 -1264.52986820498 -0.026033561276 -1264.53059329005 -0.000725085063 -1264.53061049982 -0.000017209775 -1264.53062266249 -0.000012162666 -1264.53082187974 -0.000199217252 -1264.53082178954 0.000000090203 -1264.53082245736 -0.000000667825 -1264.53082285139 -0.000000394032 -1264.53082290576 -0.000000054365 -1264.53082290632 -0.000000000564 -1264.53082290641 -0.000000000084 -1264.53082290643 -0.000000000020 -1264.53082290639 0.000000000040 -1264.53082291 17 1.260794073334e+03 -5.343891577426e+03 1.635832935523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74599652e-01 1.10066587e-01 -6.58580751e-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 29 30 31 32 33 34 16 16 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 1 1 1 1 1 1 1 0.008568438 0.013761142 0.040531037 -0.022061672 -0.045317974 -0.008264582 0.001670843 -0.003722776 -0.003516144 0.001626258 -0.008851417 -0.009875890 -0.001992700 0.003421755 -0.009410808 0.001628879 0.001899947 0.001822789 0.001727497 0.001032953 0.002244145 -0.001552388 0.000476005 0.005656384 -0.001627468 0.006494496 -0.008504930 0.013905858 0.006990448 0.004017745 -0.008544666 0.021698903 -0.006956513 0.013905115 0.010651913 0.004737274 0.002016056 -0.009282026 0.000624364 -0.009501838 0.005370506 -0.004061851 -0.000095140 0.002620196 0.001109752 0.000706320 0.001068203 0.000420290 0.006373246 -0.003489172 0.003380986 0.000133099 0.001017685 -0.008833414 -0.007874674 -0.002429251 0.002188689 0.001609791 0.004723281 0.001890826 -0.000099662 -0.000569685 -0.008608087 0.004742807 -0.005165122 0.003665926 0.007336321 -0.005910386 0.000854990 -0.004565216 -0.001392183 0.001496539 -0.000012516 -0.003248042 0.003467969 -0.000989676 0.003284514 0.004236154 0.005950838 0.000310332 -0.005224896 -0.002802711 -0.004785625 -0.001039810 -0.004765143 0.003239258 0.000317495 0.002053196 0.001566226 -0.004307871 -0.001272746 0.004944897 -0.002798279 -0.001234083 0.005422542 -0.000309256 0.002995112 -0.005202955 0.002324276 -0.007957374 -0.000628588 -0.003275298 0.045317974 0.008456863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1264.54924467223 -1264.54929654241 -0.000051870183 -1264.54929592636 0.000000616053 -1264.54935825794 -0.000062331580 -1264.54935815566 0.000000102282 -1264.54935855734 -0.000000401687 -1264.54935908066 -0.000000523316 -1264.54935908626 -0.000000005600 -1264.54935908702 -0.000000000754 -1264.54935908718 -0.000000000160 -1264.54935908719 -0.000000000019 -1264.54935908717 0.000000000024 -1264.54935909 12 1.259781139234e+03 -5.284554221524e+03 1.606809321668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74106 1.22732 0.97837 1.00726 1.07221 0.87537 1.79231 1.80657 1.79589 0.21193 0.20976 0.21215 0.62089 0.80282 0.65643 0.41394 0.79218 0.59474 0.74106 1.22733 0.97776 1.00799 1.09741 0.83121 1.79506 1.79736 1.80295 0.21087 0.21023 0.21008 0.66208 0.69589 0.75768 0.45566 0.49217 0.74263 1.17442 0.81405 0.72612 0.48522 0.84491 0.84591 0.85430 0.00198 -0.01324 -0.03411 1.17434 0.81407 0.72167 0.64971 0.89784 0.86484 0.87973 0.12305 0.06815 0.15714 1.17458 0.81391 0.71795 0.66746 0.81485 0.87716 0.79052 0.08854 0.09172 0.05095 1.17430 0.81422 0.72533 0.70879 0.91564 0.87101 0.90509 0.24190 0.15479 0.20940 1.17428 0.81425 0.72428 0.70946 0.87114 0.91583 0.91213 0.15553 0.21774 0.23632 1.17427 0.81424 0.72427 0.70947 0.91653 0.91673 0.86583 0.20771 0.23157 0.13981 1.17427 0.81423 0.72474 0.69669 0.91165 0.90934 0.87949 0.20856 0.21125 0.15518 1.17424 0.81426 0.72315 0.71134 0.89113 0.89886 0.91992 0.16504 0.19443 0.22451 1.17443 0.81412 0.74710 0.50267 0.86055 0.88621 0.82935 0.05479 -0.05280 0.18193 1.17441 0.81415 0.75834 0.46223 0.86527 0.94017 0.80401 -0.04441 0.14752 0.17720 1.17445 0.81406 0.74908 0.72612 0.83244 0.92475 0.83180 0.16682 0.12234 0.28880 1.17443 0.81420 0.75283 0.66487 0.93767 0.80882 0.84827 0.21923 0.03843 0.29751 0.51192 0.25287 0.51142 0.29452 0.51121 0.27688 0.51135 0.27903 0.51159 0.27778 0.51574 0.24932 0.51157 0.28400 0.51112 0.28078 0.51123 0.29152 0.51232 0.27631 0.51290 0.27037 0.50949 0.26541 0.50922 0.27801 0.51030 0.24499 0.50929 0.25973 0.50903 0.27239 0.51217 0.26020 0.51024 0.22585 0.50709 0.21513 0.50738 0.22564 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 29 30 31 32 33 34 S S 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 H H H H H H H 0.188805 0.284580 0.300421 -0.350539 -0.087648 -0.720469 -0.730942 -0.700412 -0.685414 -0.716883 0.001642 -0.098894 -0.630664 -0.556252 0.235202 0.194062 0.211908 0.209613 0.210634 0.234934 0.204436 0.208099 0.197247 0.211369 0.216731 0.225097 0.212770 0.244713 0.230980 0.218573 0.227636 0.263916 0.277779 0.266971 0.00000 2.39547526e-01 1.29818971e-01 -7.22607100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6089 0.3300 -1.8367 1.9629 -97.5579 -100.3680 -106.3443 -1.2854 3.3439 -3.7486 3.8655 1.0554 -4.9209 -1.2854 3.3439 -3.7486 30.5943 11.2386 -34.9514 22.8736 13.2889 -26.7799 27.9837 0.0360 -7.5612 2.6684 -3654.7690 -1394.5683 -612.0357 -135.1220 163.9340 -88.0319 -12.7667 45.2729 3.4240 -870.3685 -746.4308 -342.7993 -7.1566 23.0852 -17.6696 0 -1264.5493591 2.091E-9 5.812E-5 2.8739029,0.7846652,-3.6585681,-0.9556606,2.4861172,-2.7869583 C01 [X(C12H20S2)] 0.2395475 0.129819 -0.7226071 @ -0.000147750 -0.000130385 0.000048114 0.000087558 0.000214417 -0.000010941 0.000028709 -0.000073034 -0.000018717 -0.000054680 0.000013651 0.000005553 0.000101689 0.000060685 -0.000149857 0.000011547 0.000077290 0.000023237 -0.000027628 -0.000032685 0.000000760 -0.000016733 0.000033337 -0.000040911 0.000066743 -0.000028339 0.000047946 -0.000106146 -0.000063276 -0.000008343 0.000229075 0.000130191 -0.000066363 -0.000169632 -0.000075871 -0.000017841 -0.000082075 -0.000090839 0.000106680 0.000062200 -0.000072729 0.000008006 -0.000017929 0.000009089 -0.000008280 0.000010041 -0.000045401 -0.000011089 0.000020819 0.000009727 0.000015689 -0.000012132 -0.000000556 0.000021294 0.000005394 0.000008411 0.000017191 -0.000007912 -0.000002445 -0.000004051 -0.000008123 -0.000010606 0.000005364 0.000016680 0.000004275 0.000001317 0.000008932 -0.000005873 0.000001457 -0.000034978 0.000012472 0.000011512 -0.000019713 0.000064684 0.000010731 -0.000011222 0.000019119 -0.000003779 -0.000002467 -0.000018996 0.000005081 0.000011454 -0.000028358 -0.000002895 -0.000010485 0.000014198 -0.000012893 0.000011023 0.000028887 -0.000037358 0.000039098 -0.000055017 0.000017430 -0.000010137 0.000008573 0.000014946 0.000034017 -0.000010655 0.000027511 -0.000005237 0.000036060 0.000003501 208.25839999999994 AuxInfo=1/0/N:6,7,8,9,10,12,14,13,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,10.3/rA:34SSCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s5;s1;s11;s2s11;s2s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000235408 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.25839999999994 0 1 AuxInfo=1/0/N:6,7,8,9,10,12,14,13,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,10.3/rA:34SSCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s5;s1;s11;s2s11;s2s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25319.inp" -scrdir="/scratch/" chk=000235408-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 000235408 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 32 32 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 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000327 0.000090 0.054462 0.013858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.750176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.4143865286 196 440 196 62 62 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 34 34 34 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 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:6,7,8,9,10,12,14,13,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,10.3/rA:34SSCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s5;s1;s11;s2s11;s2s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419650 0.000000 3.741756 5.971483 0.000000 2.922713 5.146012 1.569174 0.000000 1.973092 5.304407 2.762976 1.555768 0.000000 4.875437 5.941743 1.558897 2.494294 3.990808 0.000000 4.760842 7.475782 1.555690 2.588931 3.445339 2.509068 0.000000 3.446336 5.904392 1.550702 2.615806 3.288423 2.518026 2.535696 0.000000 2.850014 5.347905 4.009950 2.517983 1.545850 4.966685 4.603250 4.758882 0.000000 2.756968 6.741694 3.262076 2.637760 1.543296 4.739145 3.307926 3.610641 2.527125 0.000000 1.827381 2.647676 4.427555 3.407122 2.977830 5.068208 5.746859 4.313549 3.250259 4.261727 0.000000 2.900868 2.643476 5.644156 4.399129 3.801525 6.218182 6.888613 5.710230 3.465418 5.072067 1.450680 0.000000 2.831982 1.795421 4.439472 3.734276 3.843027 4.701065 5.931942 4.209902 4.293816 5.182062 1.388051 2.366249 0.000000 4.109106 1.800411 6.416893 5.244347 4.951368 6.698565 7.774443 6.500235 4.574475 6.327725 2.369911 1.382409 2.542926 0.000000 2.927079 4.124169 2.181806 1.109701 2.148537 2.557433 3.503805 2.959428 2.788224 3.525109 2.788212 3.758337 2.854901 4.391824 0.000000 3.853721 5.764045 2.160318 1.112992 2.145700 2.734903 2.687753 3.527947 2.543479 3.035123 4.211634 4.969134 4.568744 5.748532 1.765407 0.000000 5.685969 6.781523 2.207446 3.481231 4.901087 1.106261 2.728806 2.767664 5.985704 5.446225 5.985703 7.207786 5.526714 7.670201 3.622269 3.724514 0.000000 5.446476 6.310844 2.214180 2.710026 4.249881 1.107073 2.778410 3.498785 4.942388 5.029724 5.534054 6.510883 5.252263 6.944889 2.800100 2.487255 1.789141 0.000000 4.725121 5.040434 2.213537 2.759443 4.192468 1.106732 3.492533 2.765894 5.085805 5.194275 4.562516 5.694903 3.944502 5.996435 2.359966 3.173688 1.790118 1.789135 0.000000 4.551479 7.858837 2.225140 2.941973 3.283284 3.498625 1.102381 2.800191 4.493521 2.667725 5.832337 6.948375 6.223815 7.980100 3.977171 3.136606 3.741542 3.819120 4.383918 0.000000 5.331485 7.807608 2.208863 2.791302 3.714016 2.780567 1.107174 3.510153 4.552872 3.651757 6.171643 7.163549 6.403356 8.009615 3.701980 2.424038 3.107776 2.590568 3.811107 1.788268 0.000000 5.594183 8.133009 2.195616 3.541350 4.475941 2.703729 1.106780 2.785095 5.690561 4.288036 6.560567 7.782985 6.586219 8.607258 4.322903 3.679119 2.452719 3.073140 3.725652 1.780882 1.787225 0.000000 4.510543 6.723445 2.187585 3.560678 4.345880 2.727902 2.757909 1.107412 5.813447 4.505699 5.344296 6.759752 5.090220 7.479091 3.900202 4.336799 2.512321 3.756778 3.072918 3.109928 3.781176 2.546217 0.000000 3.165340 4.985561 2.209353 2.856732 3.490333 2.788443 3.512853 1.104690 4.852082 4.143375 3.664317 5.099445 3.318376 5.750122 2.785368 3.877436 3.149843 3.808183 2.577712 3.832580 4.380611 3.796306 1.791834 0.000000 3.046276 6.284980 2.218693 2.939123 3.075593 3.505297 2.820315 1.103203 4.619622 3.023685 4.324444 5.690436 4.505962 6.652175 3.457108 3.881791 3.784743 4.385821 3.801165 2.635413 3.838847 3.180909 1.789556 1.773545 0.000000 2.947826 5.710816 4.906723 3.491778 2.197567 5.977323 5.438300 5.453102 1.104243 2.766192 3.471683 3.427326 4.721560 4.657989 3.746081 3.616421 6.969856 6.019698 6.068842 5.152857 5.454636 6.522091 6.526633 5.512879 5.128771 0.000000 3.852277 6.233945 4.204722 2.808257 2.184205 5.086419 4.488550 5.214354 1.108105 2.777989 4.302075 4.484434 5.238658 5.495507 3.274960 2.390678 6.076716 4.854041 5.379500 4.396659 4.189588 5.590055 6.187025 5.478354 5.126593 1.793727 0.000000 3.102675 4.515108 4.277714 2.712364 2.203777 4.942851 5.123057 5.045288 1.104431 3.501485 2.837916 2.826360 3.742488 3.724131 2.538983 2.724523 6.025668 4.865219 4.854513 5.211916 5.042720 6.166970 6.104171 4.935807 5.091435 1.792110 1.788746 0.000000 2.913230 7.061184 4.331636 3.572638 2.186377 5.798502 4.394626 4.536251 2.703372 1.104964 4.466528 5.061433 5.581063 6.402794 4.324418 3.942457 6.528465 6.081221 6.176887 3.671943 4.702290 5.351026 5.446420 4.957504 3.819863 2.478937 3.033458 3.735489 0.000000 3.782090 7.478768 3.404876 2.874394 2.180991 4.784409 3.021605 4.093140 2.826011 1.105796 5.125775 5.861986 5.985265 7.065701 3.899177 2.882533 5.449911 4.876565 5.417505 2.354918 3.084448 4.024870 4.865520 4.783998 3.650716 3.194172 2.623619 3.833312 1.789625 0.000000 2.898791 7.024516 3.075009 2.968842 2.213235 4.632485 3.040598 3.027896 3.504382 1.102650 4.571623 5.591578 5.330879 6.820349 3.853633 3.568925 5.160936 5.118086 5.122962 2.255781 3.678181 3.834185 3.794801 3.682031 2.226159 3.755765 3.824524 4.375383 1.786482 1.788725 0.000000 3.122218 3.701854 6.128997 4.778252 3.878232 6.866885 7.211845 6.262662 3.259713 4.957845 2.237972 1.092156 3.389799 2.186946 4.337262 5.246223 7.880341 7.095931 6.474136 7.138573 7.429730 8.177928 7.349582 5.788211 6.094590 2.897738 4.244790 2.788941 4.731722 5.718982 5.597729 0.000000 3.133749 2.516562 4.003033 3.693706 4.076585 4.140561 5.534378 3.553784 4.837569 5.298793 2.234348 3.421111 1.088045 3.603362 2.876512 4.616317 4.816816 4.855826 3.326023 5.902742 6.118079 6.035568 4.291879 2.538499 3.994280 5.374438 5.709864 4.415497 5.841762 6.079378 5.249985 4.401053 0.000000 5.104562 2.514760 7.423808 6.189828 5.865323 7.651313 8.753354 7.573416 5.284953 7.223147 3.427404 2.237087 3.601108 1.088240 5.339906 6.589017 8.640100 7.814122 6.937779 8.962118 8.919039 9.610004 8.553474 6.830455 7.724566 5.275499 6.131100 4.382619 7.223244 7.917882 7.787022 2.681038 4.637259 0.000000 C12H20S2 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 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:6,7,8,9,10,12,14,13,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,10.3/rA:34SSCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s5;s1;s11;s2s11;s2s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8224522 0.3334877 0.2797047 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= 8778 NPrTT= 41968 LenC2= 8106 LenP2D= 25838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.17D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1264.10678466253 -1264.19160424069 -0.084819578166 -1264.51164374320 -0.320039502504 -1264.51486974640 -0.003226003199 -1264.54803660182 -0.033166855422 -1264.54910971371 -0.001073111888 -1264.54912943077 -0.000019717064 -1264.54915306158 -0.000023630808 -1264.54915465885 -0.000001597274 -1264.54939547915 -0.000240820294 -1264.54939593283 -0.000000453684 -1264.54939585009 0.000000082744 -1264.54939598056 -0.000000130476 -1264.54939598360 -0.000000003032 -1264.54939598413 -0.000000000531 -1264.54939598420 -0.000000000072 -1264.54939598418 0.000000000020 -1264.54939598423 -0.000000000048 -1264.54939598 18 1.259780886300e+03 -5.284553834718e+03 1.606809165906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203011. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.31D-15 1.00D-09 XBig12= 2.64D+02 7.98D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.31D-15 1.00D-09 XBig12= 8.12D+01 2.83D+00. 102 vectors produced by pass 2 Test12= 8.31D-15 1.00D-09 XBig12= 4.41D-01 9.87D-02. 102 vectors produced by pass 3 Test12= 8.31D-15 1.00D-09 XBig12= 3.68D-04 3.35D-03. 50 vectors produced by pass 4 Test12= 8.31D-15 1.00D-09 XBig12= 4.50D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 8.31D-15 1.00D-09 XBig12= 2.29D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 8.31D-15 1.00D-09 XBig12= 8.29D-16 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 465 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.790 13.339 160.938 9.799 -4.808 122.982 323.685 39.012 307.306 27.630 -9.457 226.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2042.100S 2017-12-17T12:49:43.000+01:00 -88.12309 -88.06999 -9.94602 -9.93667 -9.93421 -9.93417 -9.91593 -9.91142 -9.89199 -9.88993 -9.88711 -9.87785 -9.87681 -9.87239 -7.72456 -7.67092 -5.74630 -5.74159 -5.73646 -5.69460 -5.68950 -5.67967 -0.81150 -0.75724 -0.72407 -0.69162 -0.66733 -0.62789 -0.61406 -0.61065 -0.60687 -0.60477 -0.52000 -0.50262 -0.49052 -0.46801 -0.43714 -0.40938 -0.40357 -0.40116 -0.38731 -0.37120 -0.36489 -0.36147 -0.36097 -0.34419 -0.34303 -0.34034 -0.33491 -0.32679 -0.31662 -0.31255 -0.31052 -0.30406 -0.29310 -0.27824 -0.26986 -0.26606 -0.26260 -0.22700 -0.21372 -0.18778 -0.05821 -0.01092 -0.00527 0.02831 0.03731 0.04975 0.07139 0.09700 0.10243 0.10859 0.11372 0.11768 0.12756 0.13167 0.13725 0.13945 0.14248 0.14553 0.15447 0.15606 0.16169 0.17085 0.17323 0.18243 0.19640 0.19653 0.20018 0.20807 0.22000 0.22848 0.23318 0.23589 0.24691 0.25292 0.26455 0.27175 0.27920 0.28969 0.29337 0.30259 0.30891 0.31811 0.32006 0.33046 0.33566 0.34725 0.35320 0.35707 0.36583 0.37332 0.38444 0.39648 0.40370 0.41517 0.41783 0.42310 0.42607 0.43531 0.45167 0.45548 0.47305 0.48504 0.49357 0.50377 0.52368 0.52757 0.54817 0.55137 0.56648 0.58926 0.61270 0.61940 0.62719 0.65709 0.67824 0.70234 0.74534 0.75575 0.76914 0.79401 0.85902 0.87851 0.89308 0.89550 0.90989 0.92509 0.96920 0.97747 0.98103 1.01756 1.03955 1.05101 1.07115 1.09009 1.10290 1.12311 1.12978 1.13465 1.14577 1.16875 1.18172 1.19058 1.21620 1.25741 1.26399 1.28774 1.30418 1.31396 1.32388 1.35022 1.36348 1.44472 5.08298 5.10549 5.18677 5.20642 5.22604 5.30021 7.33466 7.53235 22.34158 22.48173 22.49426 22.56532 22.61445 22.63810 22.65099 22.65576 22.66123 22.68419 22.69335 22.71458 191.57479 191.78961 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 29 30 31 32 33 34 S S 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 H H H H H H H 0.188838 0.284577 0.300163 -0.350364 -0.087833 -0.720387 -0.730864 -0.700399 -0.685435 -0.716970 0.001773 -0.099014 -0.630668 -0.556195 0.235195 0.194024 0.211896 0.209605 0.210612 0.234941 0.204432 0.208080 0.197245 0.211376 0.216745 0.225117 0.212770 0.244727 0.231031 0.218614 0.227682 0.263936 0.277784 0.266966 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 S S C C C C C C C C C C C C 0.188838 0.284577 0.300163 0.078855 -0.087833 -0.088273 -0.083411 -0.075034 -0.002821 -0.039643 0.001773 0.164922 -0.352884 -0.289228 0.00000 2.67658739e-01 1.16406460e-01 -7.14737400e-01 1.97789930e+02 1.33393615e+01 1.60938376e+02 9.79869521e+00 -4.80838279e+00 1.22982118e+02 -3.0894 0.0009 0.0018 0.0019 6.5143 13.7089 28.3854 45.2652 63.1888 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1846 45.2154 62.7506 90.2970 115.0090 175.6259 201.6060 214.3385 233.6274 236.2251 256.3002 270.2133 271.9901 285.3679 300.9701 306.5053 310.0794 347.6992 376.2730 378.8642 409.9571 420.9842 440.2697 456.7011 501.1755 548.9759 605.7757 623.3231 683.6522 728.7039 732.6329 775.7750 797.9210 800.3108 857.3982 877.1475 895.0895 903.0822 925.4234 928.2978 940.7126 944.0410 985.8084 1005.0439 1023.3915 1033.5951 1076.7027 1091.6101 1105.7366 1147.5614 1183.5212 1200.0284 1210.3887 1239.0574 1255.0113 1315.3756 1329.4512 1349.1891 1372.4227 1378.4757 1381.5259 1395.7114 1405.5820 1434.4254 1447.3939 1454.5367 1457.8334 1461.2635 1467.4075 1470.3827 1474.2591 1479.6392 1486.6577 1494.8273 1497.4705 1500.6202 2938.0296 2963.5160 2969.0233 2972.1154 2978.8088 2984.4580 2998.4827 3055.6212 3060.4543 3062.2083 3063.6561 3070.8771 3074.9855 3088.9664 3089.8472 3092.8837 3098.5360 3185.6221 3236.5894 3240.7225 4.5982 5.3363 3.0048 3.8141 3.8466 1.7143 1.9062 2.3064 3.3029 1.5834 1.7085 2.1318 1.0701 1.4335 1.9167 2.9673 1.1930 2.4000 2.4528 3.0093 1.8548 3.9506 3.3338 4.3915 2.9152 2.9027 7.9838 3.5557 1.2176 6.9178 3.6587 1.3256 4.9599 3.0926 1.8199 5.0999 1.3111 2.1448 1.6711 1.6421 1.3921 1.2165 1.6637 1.3318 1.4194 1.4170 1.6979 1.1211 1.5388 2.5464 1.3467 2.0075 2.6707 3.5523 3.1942 1.4489 2.3290 1.3697 1.1930 1.1979 1.2028 1.2028 1.2039 8.1649 1.0746 1.0575 1.0478 1.0509 1.0496 1.0538 1.0524 1.0526 1.0625 1.0680 1.0558 5.4505 1.0619 1.0347 1.0371 1.0371 1.0379 1.0363 1.0960 1.0993 1.0991 1.0967 1.0991 1.0977 1.0994 1.0993 1.0987 1.0974 1.0969 1.0921 1.0965 1.1004 0.0022 0.0064 0.0070 0.0183 0.0300 0.0312 0.0456 0.0624 0.1062 0.0521 0.0661 0.0917 0.0466 0.0688 0.1023 0.1642 0.0676 0.1709 0.2046 0.2545 0.1837 0.4125 0.3807 0.5397 0.4314 0.5154 1.7262 0.8140 0.3353 2.1643 1.1570 0.4700 1.8605 1.1671 0.7882 2.3118 0.6189 1.0306 0.8432 0.8337 0.7259 0.6388 0.9526 0.7926 0.8758 0.8919 1.1597 0.7871 1.1085 1.9758 1.1114 1.7033 2.3053 3.2132 2.9642 1.4771 2.4253 1.4690 1.3240 1.3411 1.3525 1.3805 1.4014 9.8982 1.3264 1.3182 1.3120 1.3222 1.3316 1.3423 1.3476 1.3578 1.3836 1.4060 1.3949 7.2315 5.4009 5.3541 5.3863 5.3977 5.4260 5.4383 5.8059 6.0476 6.0653 6.0592 6.0782 6.0989 6.1246 6.1803 6.1802 6.1851 6.2049 6.5299 6.7674 6.8087 0.0974 0.0506 0.0458 0.3736 0.6775 0.1105 0.0413 1.3511 1.0574 0.0902 0.0285 0.5368 0.1999 0.3116 0.3354 0.4508 0.1440 0.2365 0.1631 0.1955 0.1540 0.6276 0.0673 0.5191 5.2196 3.3066 3.3237 25.4949 6.3248 0.5859 0.1522 96.6192 34.4617 1.4591 5.2132 15.8840 1.8519 2.4933 1.3597 1.5890 2.0932 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