Gaussian 09 GINC-KIMIK2065 CBGUSER 000290012 EM64L-G09RevD.01 12-Apr-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 260.17909999999983 0 1 AuxInfo=1/0/N:17,18,15,16,10,11,9,8,12,13,14,6,7,2,3,4,5,1/E:(1,2)(3,4)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1,14.1,15.1/rA:36SO1O1OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1s8;s8;s1s10;s8;s4s6s12;s5s7s12;s4;s5;s15;s16;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8853.inp" -scrdir="/scratch/" chk=000290012.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 000290012 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 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 R35 R36 1 1 1 1 4 4 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 2 3 9 11 13 15 14 16 13 14 9 10 12 19 20 21 11 22 23 24 25 13 14 26 17 27 28 18 29 30 31 32 33 34 35 36 1.4483 1.449 1.7741 1.7692 1.3705 1.4674 1.3676 1.4686 1.2043 1.206 1.5283 1.5501 1.55 1.1232 1.1115 1.1077 1.5224 1.1081 1.1117 1.1087 1.1069 1.5213 1.5204 1.1291 1.5127 1.106 1.1045 1.5123 1.1062 1.1046 1.1006 1.0976 1.0979 1.0978 1.1005 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 2 2 2 3 3 9 13 14 9 9 9 10 10 12 1 1 1 8 8 20 8 8 8 11 11 22 1 1 1 10 10 24 8 8 8 13 13 14 4 4 6 5 5 7 4 4 4 17 17 27 5 5 5 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 1 1 1 1 1 1 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 9 11 9 11 11 15 16 10 12 19 12 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 13 14 26 14 26 26 6 12 12 7 12 12 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.7956 109.2063 109.5122 108.942 109.6331 98.9118 118.1589 118.198 108.9045 111.5298 109.2809 110.8452 108.4945 107.7227 106.6045 111.2906 112.0114 112.1335 111.41 103.5103 109.2038 111.0281 109.5751 110.253 111.3176 105.4287 105.5853 111.8637 112.6296 111.5254 111.45 103.9547 109.2667 111.1327 109.5694 110.634 108.3244 107.8563 123.6019 107.4081 128.9785 123.4327 108.2737 128.2664 109.894 100.4833 108.3853 113.4521 112.8629 110.9606 109.9109 100.302 108.3228 113.511 112.9717 110.9804 111.4416 111.876 111.3215 107.463 107.0998 107.391 111.7544 111.3836 111.3331 107.338 107.5465 107.2506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 9 9 9 15 15 13 13 13 16 16 14 14 14 10 10 10 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 10 10 10 19 19 19 8 8 8 22 22 22 23 23 23 8 8 14 14 26 26 8 8 13 13 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 15 15 15 14 14 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 6 12 17 27 28 7 12 18 29 30 1 20 21 1 20 21 1 20 21 11 22 23 11 22 23 11 22 23 13 14 26 13 14 26 13 14 26 1 24 25 1 24 25 1 24 25 4 6 4 6 4 6 5 7 5 7 5 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 109.5552 -127.8859 -12.5463 -119.2336 3.3253 118.6649 -4.8156 117.7432 -126.9172 -129.0993 -7.6083 109.0578 98.9114 -139.5975 -22.9314 -14.967 106.5241 -136.8098 -0.5856 178.2823 -77.0123 163.1605 46.7456 -2.4732 179.284 77.1428 -163.0504 -46.7201 23.1476 -98.8801 145.6281 145.7938 23.7661 -91.7257 -95.2135 142.7588 27.267 -35.3729 86.4042 -157.5427 -158.4302 -36.653 79.4 83.4815 -154.7414 -38.6883 54.0418 176.4078 -64.4949 175.5691 -62.0649 57.0323 -65.8742 56.4918 175.589 30.4232 -91.2866 153.0238 -91.821 146.4692 30.7796 151.5387 29.8289 -85.8607 -103.9516 74.8355 133.3839 -47.829 15.3586 -165.8543 176.4787 -1.6536 -61.9506 119.9171 56.3603 -121.772 68.4137 -51.9247 -172.0879 -179.9995 59.662 -60.5011 -52.6911 -173.0296 66.8073 50.8765 -69.1787 171.1629 -60.5312 179.4136 59.7552 171.9873 51.9321 -67.7263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9798 LenP2D= 30958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.78D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00279 0.00411 0.00488 0.00576 0.00599 0.00601 0.00722 0.00803 0.01840 0.02121 0.02215 0.02328 0.03881 0.04114 0.04287 0.04464 0.04612 0.04661 0.04694 0.04922 0.05108 0.05140 0.05193 0.05259 0.05536 0.05546 0.05639 0.05694 0.05796 0.05871 0.05887 0.05924 0.06603 0.06702 0.07535 0.07651 0.07788 0.08065 0.09590 0.09690 0.10194 0.10950 0.11632 0.11941 0.13700 0.13766 0.14636 0.15778 0.15994 0.16000 0.16003 0.16024 0.16201 0.17793 0.18311 0.19698 0.21417 0.21896 0.22600 0.22939 0.24491 0.24993 0.25078 0.25319 0.25869 0.26743 0.27215 0.27523 0.28487 0.29264 0.29985 0.30626 0.30964 0.31094 0.31275 0.31858 0.32035 0.32503 0.32800 0.32814 0.32861 0.32954 0.33013 0.33136 0.33188 0.33235 0.33506 0.33634 0.33693 0.33937 0.33942 0.33946 0.34000 0.36039 0.38645 0.50109 0.51599 0.58703 0.95846 0.99013 1.02360 RFO step: Lambda=-2.52126805D-08. 1 2 0.00056621 0.00000018 0.00000025 0.00000021 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 R35 R36 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 A63 A64 A65 A66 A67 A68 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.08955 3.09518 3.70263 3.69649 2.62444 2.84044 2.61843 2.83774 2.36317 2.36334 2.90890 2.95766 2.94051 2.09071 2.07983 2.07628 2.88522 2.09225 2.08375 2.08044 2.07609 2.90503 2.90660 2.08894 2.89171 2.08063 2.08603 2.89135 2.08076 2.08566 2.08407 2.08568 2.08917 2.08532 2.08410 2.08940 2.11761 1.93066 1.93969 1.88778 1.90207 1.62093 2.03443 2.04117 1.89891 1.93780 1.91313 1.94716 1.88588 1.88007 1.83917 1.81466 1.82608 1.99466 2.00460 1.96016 1.90022 1.92007 1.90433 1.91812 1.92622 1.89489 1.80089 1.82077 1.83006 1.99575 2.02332 1.96316 1.93095 1.94662 1.92301 1.89588 1.87540 1.89002 2.17469 1.92436 2.18371 2.17090 1.91094 2.20132 1.93468 1.80018 1.88729 1.96072 1.94771 1.92671 1.93086 1.80190 1.88883 1.95988 1.95021 1.92555 1.93783 1.93921 1.90994 1.90676 1.88392 1.88458 1.93708 1.93806 1.91040 1.90394 1.88716 1.88577 1.88986 -2.28968 -0.23049 -2.03571 0.06794 2.12713 -0.09751 2.00614 -2.21785 -2.34230 -0.25157 1.81533 1.56268 -2.62977 -0.56287 -0.36280 1.72793 -2.48835 -0.01092 3.10063 -1.46657 2.71457 0.67365 -0.02585 3.10877 1.52046 -2.66256 -0.62147 0.53539 -1.44564 2.53525 2.68474 0.70371 -1.59858 -1.52339 2.77877 0.47647 -0.87785 1.22506 -2.98112 -3.02158 -0.91867 1.15834 1.19808 -2.98220 -0.90518 0.91488 3.02725 -1.15639 3.03622 -1.13459 0.96495 -1.17995 0.93241 3.03196 0.74176 -1.22412 2.73136 -1.36235 2.95496 0.62725 2.83149 0.86561 -1.46210 -1.83935 1.27200 2.30165 -0.87018 0.26060 -2.91123 3.07524 -0.07348 -1.07526 2.05921 0.95641 -2.19231 1.15585 -0.97004 -3.04953 -3.12357 1.03372 -1.04576 -0.94889 -3.07478 1.12892 0.97048 -1.15051 3.05213 -1.03251 3.12968 1.04914 3.07625 0.95525 -1.12529 0.00004 0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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0.00005 0.00008 0.00007 0.00010 -0.00010 -0.00003 -0.00010 -0.00014 -0.00007 -0.00014 -0.00010 -0.00003 -0.00010 0.00018 0.00023 0.00025 0.00022 0.00027 0.00029 0.00015 0.00020 0.00021 3.08966 3.09528 3.70250 3.69633 2.62443 2.84045 2.61845 2.83776 2.36315 2.36332 2.90895 2.95766 2.94048 2.09073 2.07984 2.07628 2.88524 2.09225 2.08374 2.08045 2.07609 2.90509 2.90660 2.08897 2.89171 2.08063 2.08603 2.89133 2.08077 2.08566 2.08408 2.08567 2.08916 2.08532 2.08411 2.08940 2.11767 1.93031 1.94007 1.88804 1.90169 1.62096 2.03445 2.04121 1.89888 1.93779 1.91315 1.94721 1.88583 1.88010 1.83921 1.81487 1.82591 1.99464 2.00461 1.96011 1.90019 1.92006 1.90434 1.91811 1.92622 1.89492 1.80079 1.82101 1.83001 1.99573 2.02332 1.96312 1.93090 1.94667 1.92300 1.89585 1.87543 1.89002 2.17472 1.92435 2.18369 2.17090 1.91091 2.20134 1.93462 1.80017 1.88730 1.96074 1.94774 1.92672 1.93074 1.80191 1.88884 1.95993 1.95025 1.92555 1.93779 1.93920 1.91001 1.90673 1.88390 1.88461 1.93711 1.93804 1.91044 1.90390 1.88718 1.88575 1.89067 -2.28878 -0.22962 -2.03490 0.06884 2.12799 -0.09705 2.00668 -2.21734 -2.34246 -0.25169 1.81525 1.56245 -2.62996 -0.56302 -0.36325 1.72752 -2.48872 -0.01097 3.10056 -1.46725 2.71389 0.67297 -0.02598 3.10867 1.52113 -2.66189 -0.62078 0.53503 -1.44626 2.53472 2.68442 0.70313 -1.59908 -1.52367 2.77822 0.47602 -0.87782 1.22505 -2.98108 -3.02155 -0.91867 1.15838 1.19808 -2.98223 -0.90518 0.91501 3.02734 -1.15626 3.03634 -1.13452 0.96506 -1.17986 0.93247 3.03205 0.74209 -1.22400 2.73156 -1.36199 2.95511 0.62748 2.83182 0.86573 -1.46190 -1.83909 1.27225 2.30190 -0.86995 0.26084 -2.91101 3.07533 -0.07336 -1.07521 2.05928 0.95648 -2.19221 1.15575 -0.97007 -3.04963 -3.12371 1.03365 -1.04590 -0.94899 -3.07481 1.12882 0.97066 -1.15028 3.05238 -1.03229 3.12995 1.04942 3.07640 0.95545 -1.12507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.002716 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.948606e-08 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 R35 R36 1 1 1 1 4 4 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 2 3 9 11 13 15 14 16 13 14 9 10 12 19 20 21 11 22 23 24 25 13 14 26 17 27 28 18 29 30 31 32 33 34 35 36 1.6349 1.6379 1.9593 1.9561 1.3888 1.5031 1.3856 1.5017 1.2505 1.2506 1.5393 1.5651 1.5561 1.1064 1.1006 1.0987 1.5268 1.1072 1.1027 1.1009 1.0986 1.5373 1.5381 1.1054 1.5302 1.101 1.1039 1.53 1.1011 1.1037 1.1028 1.1037 1.1055 1.1035 1.1029 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 2 3 3 9 13 14 9 9 9 10 10 12 1 1 1 8 8 20 8 8 8 11 11 22 1 1 1 10 10 24 8 8 8 13 13 14 4 4 6 5 5 7 4 4 4 17 17 27 5 5 5 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 1 1 1 1 1 1 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 9 11 9 11 11 15 16 10 12 19 12 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 13 14 26 14 26 26 6 12 12 7 12 12 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.3302 110.6189 111.1359 108.1619 108.9809 92.8724 116.564 116.9507 108.7994 111.0276 109.6144 111.564 108.0532 107.7199 105.3767 103.9725 104.6266 114.2857 114.855 112.3091 108.8746 110.012 109.11 109.9001 110.364 108.5694 103.1835 104.3225 104.8549 114.3481 115.9279 112.4806 110.6353 111.5329 110.1803 108.6261 107.4524 108.2899 124.6006 110.2576 125.1173 124.3835 109.4888 126.1263 110.8487 103.1429 108.1335 112.3408 111.5955 110.3926 110.6299 103.2414 108.2219 112.2929 111.7388 110.3257 111.0293 111.1085 109.4313 109.2495 107.9408 107.9786 110.9867 111.0427 109.4579 109.0878 108.1263 108.0467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 9 9 9 15 15 13 13 13 16 16 14 14 14 10 10 10 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 10 10 10 19 19 19 8 8 8 22 22 22 23 23 23 8 8 14 14 26 26 8 8 13 13 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 15 15 15 14 14 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 6 12 17 27 28 7 12 18 29 30 1 20 21 1 20 21 1 20 21 11 22 23 11 22 23 11 22 23 13 14 26 13 14 26 13 14 26 1 24 25 1 24 25 1 24 25 4 6 4 6 4 6 5 7 5 7 5 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 108.2808 -131.1893 -13.2059 -116.6375 3.8924 121.8758 -5.5867 114.9433 -127.0734 -134.204 -14.4136 104.011 89.5351 -150.6745 -32.2499 -20.787 99.0034 -142.572 -0.6254 177.6529 -84.0281 155.5334 38.5974 -1.481 178.1194 87.1158 -152.5534 -35.6075 30.6755 -82.829 145.2591 153.8243 40.3198 -91.5921 -87.2838 159.2117 27.2998 -50.2972 70.1906 -170.8054 -173.1239 -52.6361 66.368 68.6448 -170.8674 -51.8633 52.4189 173.4485 -66.2562 173.9628 -65.0075 55.2878 -67.6063 53.4233 173.7187 42.4998 -70.1367 156.4953 -78.057 169.3066 35.9386 162.2323 49.5959 -83.7721 -105.387 72.8805 131.875 -49.8575 14.9314 -166.8011 176.1982 -4.2102 -61.6077 117.9839 54.7984 -125.61 66.2253 -55.5794 -174.7249 -178.9674 59.2279 -59.9177 -54.3674 -176.1721 64.6823 55.6045 -65.9196 174.8744 -59.1586 179.3173 60.1113 176.2559 54.7319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 260.17909999999983 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0.49971 0.21140 0.49470 0.21193 0.51406 0.25944 0.51115 0.25719 0.51409 0.26013 0.51130 0.25699 0.50898 0.23519 0.51092 0.25826 0.50922 0.25915 0.51026 0.25924 0.50902 0.23520 0.50967 0.26158 5.7844 3.2796 -1.7932 6.8870 -124.7753 -110.8506 -123.6478 -20.5935 -3.6870 -6.7526 -5.0174 8.9073 -3.8899 -20.5935 -3.6870 -6.7526 226.9592 98.0726 47.3943 52.7168 139.7541 -2.8160 38.9134 41.9381 6.1206 13.5315 -4166.7808 -2842.0343 -516.3180 -657.0431 19.8125 -586.5887 47.1442 22.5364 127.1961 -1366.0965 -870.6324 -638.3130 55.0724 12.4782 -208.9262 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 0 0 260.17909999999983 AuxInfo=1/0/N:17,18,15,16,10,11,9,8,12,13,14,6,7,2,3,4,5,1/E:(1,2)(3,4)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1,14.1,15.1/rA:36SO1O1OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1s8;s8;s1s10;s8;s4s6s12;s5s7s12;s4;s5;s15;s16;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634917 0.000000 1.637900 2.853148 0.000000 5.182611 6.124817 5.658954 0.000000 6.481485 7.582499 7.184956 3.618551 0.000000 5.475362 6.015644 6.522974 2.337738 3.333011 0.000000 5.470190 6.355467 6.505417 4.683245 2.332640 3.688464 0.000000 2.794293 3.825174 3.870332 3.378160 3.766571 3.187188 2.881324 0.000000 1.959348 2.961104 2.919317 3.268978 4.939718 3.626698 4.399074 1.539325 0.000000 2.742207 4.008810 3.552494 4.644640 4.328701 4.659316 3.092265 1.565128 2.524268 0.000000 1.956097 2.967421 2.931412 5.708370 5.808754 5.639277 4.332468 2.515313 2.837161 1.526792 0.000000 4.177745 5.286014 4.954371 2.402167 2.389089 2.477664 2.489581 1.556052 2.551422 2.580922 3.905708 0.000000 4.859376 5.698427 5.683089 1.388796 2.868043 1.250536 3.489507 2.543727 2.938728 3.936829 5.048530 1.537278 0.000000 5.310654 6.343855 6.181228 3.557282 1.385613 2.966379 1.250626 2.558119 3.916719 3.110233 4.528642 1.538107 2.497878 0.000000 6.217401 6.919557 6.695859 1.503095 4.732464 2.788979 5.909487 4.662523 4.328296 6.041201 6.984289 3.806163 2.460710 4.824843 0.000000 7.752812 8.800308 8.512237 5.046014 1.501665 4.442041 2.789520 5.017845 6.319342 5.388640 6.836791 3.798295 4.245390 2.461908 6.018778 0.000000 5.862716 6.267365 6.381162 2.497619 5.909417 3.333643 6.652429 4.900483 4.162803 6.337212 6.979363 4.507520 3.215703 5.710145 1.530228 7.238817 0.000000 8.184356 9.373770 8.771905 6.022559 2.492999 5.745851 3.370412 5.638928 6.986864 5.598903 7.041252 4.549125 5.339659 3.243475 7.146202 1.530038 8.383293 0.000000 3.220991 3.819493 4.583926 3.925575 4.022478 3.014941 2.693869 1.106355 2.176448 2.178735 2.802854 2.166396 2.819961 2.720134 5.029990 5.095477 5.162330 5.857006 0.000000 2.468147 3.671426 2.780246 2.892529 5.016306 3.965521 4.924249 2.230343 1.100601 3.010377 3.480542 2.719972 3.030530 4.218978 3.970353 6.475885 3.897281 7.071273 3.103696 0.000000 2.476584 2.866101 3.584351 3.361245 5.421615 3.375835 4.888662 2.235730 1.098721 3.448819 3.591992 3.120078 3.009554 4.433276 4.087584 6.778065 3.607628 7.625575 2.421241 1.826632 0.000000 3.067888 4.574754 3.348898 4.603242 4.387357 5.117357 3.646999 2.204877 2.851700 1.107170 2.169722 2.771121 4.177711 3.409357 6.060196 5.501571 6.465900 5.530913 3.095063 2.926482 3.917281 0.000000 3.741592 4.838488 4.603035 5.188731 4.039997 4.883112 2.416630 2.189869 3.474696 1.102674 2.172253 2.865510 4.296537 2.804934 6.598348 4.841301 7.035100 4.931372 2.446777 4.009936 4.293062 1.794236 0.000000 2.470589 2.872854 3.747228 6.214690 6.162444 5.739011 4.380767 2.893961 3.321714 2.220158 1.100921 4.356562 5.376869 4.802750 7.404689 7.077387 7.315184 7.374472 2.742623 4.180000 3.812797 3.114467 2.514136 0.000000 2.476928 3.497232 2.901750 6.530735 6.537241 6.662179 5.109615 3.488653 3.703246 2.237158 1.098619 4.752278 5.982165 5.324803 7.845434 7.514799 7.856212 7.524691 3.878500 4.147191 4.521437 2.465343 2.745815 1.828645 0.000000 4.353428 5.681935 4.760750 2.382309 2.595568 3.310205 3.198965 2.197732 2.852931 2.790803 4.162078 1.105419 2.145806 2.157519 3.882581 4.040784 4.707562 4.538837 3.087490 2.606093 3.612690 2.522678 3.192747 4.839530 4.822076 0.000000 6.840441 7.664777 7.088989 2.055275 5.154699 3.782186 6.606210 5.398001 5.018611 6.646340 7.638851 4.435726 3.279548 5.437889 1.101024 6.414146 2.198796 7.426740 5.906376 4.453134 4.908698 6.495691 7.227603 8.169850 8.413900 4.254753 0.000000 6.899085 7.519032 7.544240 2.123834 4.551866 2.488820 5.810808 5.043231 4.961469 6.474355 7.487672 4.065781 2.587722 4.783471 1.103881 5.660427 2.191706 6.931300 5.226957 4.781702 4.656720 6.602249 6.882293 7.799238 8.412032 4.322332 1.810476 0.000000 8.515812 9.548611 9.238199 5.159137 2.055451 4.638423 3.772115 5.763048 6.939055 6.296063 7.760834 4.405219 4.528135 3.270672 5.912974 1.101093 7.239378 2.198087 5.855145 7.009727 7.314220 6.360961 5.843502 8.021946 8.469685 4.586073 6.209756 5.428839 0.000000 7.789483 8.677888 8.728959 5.477629 2.123588 4.396179 2.472330 5.041845 6.426030 5.443329 6.780130 4.042730 4.454562 2.577521 6.402221 1.103685 7.487977 2.193178 4.881873 6.760497 6.788888 5.764237 4.786037 6.847878 7.518585 4.537736 6.948085 5.959177 1.809637 0.000000 5.487704 5.685604 6.264287 2.814801 5.851624 2.857715 6.251176 4.507986 3.828928 6.017941 6.553565 4.331818 3.042620 5.465221 2.183814 7.134083 1.102845 8.342636 4.554886 3.862808 3.068141 6.331531 6.668817 6.737303 7.505085 4.773662 3.112826 2.514263 7.223504 7.223441 0.000000 5.331165 5.794865 5.630035 2.731829 6.303191 4.000800 6.948116 4.832338 3.821400 6.132718 6.648796 4.628202 3.607599 6.002653 2.185455 7.721849 1.103695 8.731306 5.253440 3.368743 3.354639 6.153929 6.959458 7.086060 7.430682 4.663857 2.555207 3.109675 7.814005 8.031097 1.799164 0.000000 6.873175 7.164397 7.350363 3.449051 6.780403 4.155542 7.636701 5.992323 5.237623 7.440697 8.058004 5.560402 4.196400 6.689195 2.165504 8.040007 1.105539 9.238710 6.200065 4.960078 4.615261 7.566127 8.127010 8.364030 8.934495 5.748672 2.534954 2.556369 7.926559 8.287924 1.785950 1.787066 0.000000 8.306258 9.615481 8.700801 5.903378 2.724789 6.051491 4.042141 5.874913 7.088575 5.803341 7.285970 4.681480 5.463652 3.639549 7.030907 2.183609 8.340068 1.103505 6.277769 7.002035 7.794890 5.528189 5.280331 7.765593 7.696343 4.412758 7.153864 6.914912 2.551986 3.109387 8.440349 8.613594 9.179132 0.000000 7.624357 8.810037 8.227468 6.222055 2.807435 5.893118 2.913274 5.227831 6.645142 4.935398 6.298623 4.395042 5.439651 3.079845 7.476099 2.183824 8.589624 1.102856 5.431266 6.812309 7.355232 4.905768 4.149994 6.606842 6.706532 4.421979 7.832246 7.358240 3.112495 2.518581 8.472295 8.851137 9.521223 1.797214 0.000000 9.218506 10.363085 9.842501 7.012091 3.445702 6.586429 4.185660 6.657005 8.038793 6.598042 7.998815 5.593523 6.302022 4.218277 8.053067 2.165773 9.319172 1.105663 6.784969 8.158799 8.642055 6.572595 5.850438 8.262481 8.465254 5.633584 8.325440 7.742444 2.535802 2.557262 9.259040 9.727745 10.131424 1.788686 1.787259 0.000000 0.4361703 0.2362850 0.1698269 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9692 LenP2D= 30398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.72D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1277.30106956864 -1277.51707606457 -0.216006495923 -1277.71923218412 -0.202156119552 -1276.53100433628 1.188227847835 -1277.88611928678 -1.355114950503 -1277.96847999902 -0.082360712230 -1277.98718642048 -0.018706421461 -1277.98790448900 -0.000718068522 -1277.98795445408 -0.000049965080 -1277.98798436462 -0.000029910547 -1277.98814071352 -0.000156348891 -1277.98814087431 -0.000000160791 -1277.98814093680 -0.000000062493 -1277.98814117175 -0.000000234952 -1277.98814118259 -0.000000010834 -1277.98814118324 -0.000000000649 -1277.98814118340 -0.000000000170 -1277.98814118346 -0.000000000051 -1277.98814118343 0.000000000027 -1277.98814118 19 1.275084940615e+03 -6.235452778366e+03 2.067015520782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27577053e+00 1.29029860e+00 -7.05498104e-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 35 36 16 8 8 8 8 8 8 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 0.095906148 0.032167112 0.019173884 -0.122222751 -0.019582827 0.149877352 -0.060533219 -0.040313208 -0.179384855 -0.000714528 -0.008630498 -0.017390737 -0.009196279 0.012534662 -0.011994652 0.007474331 0.033105649 0.062126915 0.021800128 -0.042228340 0.051060916 0.011509127 0.005471045 0.012152939 0.019011294 0.066173331 -0.004374745 0.020377856 -0.004783860 0.000199648 0.057884656 -0.042184594 0.016108755 -0.004409102 -0.012180365 -0.004973072 0.002913237 -0.030286261 -0.050882767 -0.021709231 0.030909980 -0.038656601 0.001033279 0.005323337 -0.009955938 0.002407893 0.011289673 -0.000735360 -0.008423122 0.002077813 0.008130217 0.006362907 -0.010083904 -0.001238167 -0.000011837 -0.002061603 -0.009609221 0.001144980 -0.011698459 -0.000123187 -0.001961071 -0.011121653 0.002643818 -0.003129726 0.002620508 -0.000866303 -0.005962809 0.001992236 -0.002716341 -0.007442997 0.009054296 -0.000635681 -0.008268517 0.006875917 -0.004010224 -0.000607381 0.003877000 0.014308605 -0.002538448 0.006276465 0.004014536 -0.001814947 0.001788892 -0.000131228 0.006615134 -0.002912476 0.003753691 0.002765366 0.000028490 -0.000395688 0.001860279 0.000642060 0.001736631 -0.001601175 -0.002918575 -0.004249697 -0.001418807 0.004524482 -0.001618241 -0.001270144 0.002476551 -0.004464672 -0.000658320 -0.000506075 0.002215758 0.004827796 0.002283200 0.000903711 0.179384855 0.032738710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1278.08205420615 -1278.08206692149 -0.000012715342 -1278.08206532726 0.000001594229 -1278.08206717701 -0.000001849749 -1278.08206719149 -0.000000014482 -1278.08206720571 -0.000000014214 -1278.08206720868 -0.000000002979 -1278.08206720890 -0.000000000215 -1278.08206720894 -0.000000000039 -1278.08206721 9 1.273011910921e+03 -6.124925458892e+03 2.013455418739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V 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0.71844 0.81381 0.87559 0.79326 0.96726 0.09642 0.12823 0.28032 1.17426 0.81422 0.72171 0.64017 0.91150 0.83511 0.92800 0.17955 0.05701 0.17256 1.17438 0.81404 0.72506 0.76713 0.76331 0.91000 0.95291 0.07509 0.17958 0.23905 1.17426 0.81389 0.72227 0.67418 0.84745 0.86358 0.94324 0.07502 0.06174 0.15615 1.17463 0.81381 0.80184 0.26278 0.75280 0.87329 0.80754 0.13635 0.07730 0.06234 1.17463 0.81390 0.80145 0.26421 0.88431 0.76749 0.78198 0.06549 0.10525 0.11035 1.17445 0.81418 0.75215 0.60976 0.88593 0.70501 0.97974 0.07644 0.08539 0.17918 1.17445 0.81417 0.75221 0.61108 0.65983 0.95236 0.95867 0.03915 0.15235 0.14764 1.17422 0.81441 0.72735 0.67894 0.86215 0.93017 0.92917 0.11397 0.21816 0.21291 1.17422 0.81441 0.72777 0.67550 0.90381 0.90185 0.91456 0.17929 0.17849 0.19069 0.51049 0.20090 0.50413 0.19413 0.50543 0.20872 0.51033 0.25736 0.50534 0.20014 0.50485 0.21492 0.50476 0.20789 0.50403 0.20725 0.51537 0.25393 0.51021 0.25083 0.51527 0.25326 0.51021 0.24969 0.50832 0.24367 0.50809 0.26187 0.50616 0.26736 0.50826 0.26099 0.50865 0.24546 0.50630 0.26939 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 35 36 S O O O O O O 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 0.955294 -0.560130 -0.566531 -0.261703 -0.260844 -0.214801 -0.227572 -0.063777 -0.661681 -0.434093 -0.600545 -0.331772 0.237332 0.230936 -0.262240 -0.261911 -0.661447 -0.660582 0.288615 0.301748 0.285843 0.232311 0.294519 0.280234 0.287358 0.288722 0.230706 0.238957 0.231474 0.240107 0.248003 0.230039 0.226482 0.230746 0.245887 0.224316 0.00000 2.51360653e+00 1.57074621e+00 -8.94475868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3889 3.9924 -2.2735 7.8694 -126.0066 -112.2832 -124.7103 -22.8634 -2.1506 -6.7681 -5.0065 8.7169 -3.7103 -22.8634 -2.1506 -6.7681 265.5241 136.8101 35.1890 66.1868 161.0519 -10.2366 43.6518 47.4660 6.0745 13.2369 -4424.0438 -3093.8534 -566.2980 -786.9996 88.0486 -738.1475 66.1733 74.6116 179.7406 -1500.4164 -935.4662 -697.9622 75.0627 21.1825 -245.6953 0 -1278.0820672 8.464E-9 1.288E-5 -3.7222465,6.4807759,-2.7585293,-16.9983583,-1.5989348,-5.031895 C01 [X(C11H18O6S1)] 2.5136065 1.5707462 -0.8944759 @ 0.000072218 0.000023503 -0.000022741 -0.000035219 0.000023412 0.000025911 0.000003003 -0.000022778 -0.000019352 -0.000002265 -0.000002074 -0.000003831 0.000012261 -0.000003305 -0.000012217 0.000001613 -0.000001865 -0.000000044 0.000002318 -0.000003041 0.000000212 0.000020457 0.000000589 -0.000017874 -0.000028881 -0.000036081 0.000018546 -0.000002094 0.000015339 -0.000004196 -0.000040903 -0.000000823 -0.000024874 -0.000010718 -0.000008568 0.000011159 0.000003162 0.000008271 0.000008949 -0.000011287 -0.000000628 0.000015588 0.000001049 0.000003668 0.000007478 0.000006853 0.000001075 0.000013805 -0.000003504 -0.000000859 -0.000004215 -0.000003829 0.000004448 -0.000002049 -0.000001406 -0.000003033 0.000007493 0.000005528 0.000013720 -0.000003462 -0.000004835 -0.000003252 -0.000005000 -0.000000861 0.000001934 -0.000001820 -0.000003616 -0.000003901 -0.000000981 0.000008497 -0.000002821 -0.000000329 -0.000000705 0.000000952 -0.000004552 0.000003973 -0.000003000 -0.000010969 0.000004947 -0.000000611 -0.000000430 0.000001903 0.000000248 0.000003105 -0.000002824 0.000002140 0.000005911 -0.000000624 -0.000001630 0.000004112 0.000000745 0.000000959 -0.000001729 0.000004062 0.000003311 0.000000244 0.000001387 0.000001885 0.000002540 0.000001957 -0.000001980 0.000006156 -0.000001644 -0.000001819 0.000002168 -0.000000718 -0.000003385 0.000007288 260.17909999999983 AuxInfo=1/0/N:17,18,15,16,10,11,9,8,12,13,14,6,7,2,3,4,5,1/E:(1,2)(3,4)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1,14.1,15.1/rA:36SO1O1OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1s8;s8;s1s10;s8;s4s6s12;s5s7s12;s4;s5;s15;s16;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000290012 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H18O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.17909999999983 0 1 AuxInfo=1/0/N:17,18,15,16,10,11,9,8,12,13,14,6,7,2,3,4,5,1/E:(1,2)(3,4)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1,14.1,15.1/rA:36SO1O1OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1s8;s8;s1s10;s8;s4s6s12;s5s7s12;s4;s5;s15;s16;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9716.inp" -scrdir="/scratch/" chk=000290012-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 000290012 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 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| 0.000406 0.000066 0.083068 0.028756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.949313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1560.3761038180 224 516 224 74 74 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 36 36 36 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 0 0 260.17909999999983 AuxInfo=1/0/N:17,18,15,16,10,11,9,8,12,13,14,6,7,2,3,4,5,1/E:(1,2)(3,4)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1,14.1,15.1/rA:36SO1O1OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1s8;s8;s1s10;s8;s4s6s12;s5s7s12;s4;s5;s15;s16;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634917 0.000000 1.637900 2.853148 0.000000 5.182611 6.124816 5.658954 0.000000 6.481485 7.582499 7.184956 3.618551 0.000000 5.475362 6.015644 6.522974 2.337739 3.333011 0.000000 5.470190 6.355466 6.505416 4.683245 2.332640 3.688463 0.000000 2.794293 3.825174 3.870332 3.378160 3.766571 3.187188 2.881324 0.000000 1.959348 2.961104 2.919317 3.268978 4.939718 3.626698 4.399074 1.539325 0.000000 2.742207 4.008810 3.552494 4.644639 4.328701 4.659315 3.092264 1.565128 2.524268 0.000000 1.956097 2.967421 2.931412 5.708369 5.808754 5.639277 4.332468 2.515313 2.837160 1.526792 0.000000 4.177745 5.286014 4.954371 2.402167 2.389089 2.477665 2.489581 1.556052 2.551421 2.580921 3.905708 0.000000 4.859376 5.698427 5.683089 1.388796 2.868044 1.250536 3.489507 2.543728 2.938728 3.936829 5.048530 1.537278 0.000000 5.310654 6.343855 6.181228 3.557282 1.385613 2.966378 1.250626 2.558119 3.916719 3.110233 4.528642 1.538106 2.497878 0.000000 6.217400 6.919556 6.695859 1.503095 4.732464 2.788980 5.909486 4.662523 4.328296 6.041200 6.984288 3.806163 2.460709 4.824842 0.000000 7.752812 8.800308 8.512237 5.046014 1.501665 4.442041 2.789520 5.017845 6.319343 5.388639 6.836791 3.798295 4.245390 2.461908 6.018778 0.000000 5.862716 6.267365 6.381162 2.497619 5.909417 3.333643 6.652429 4.900482 4.162803 6.337212 6.979363 4.507520 3.215703 5.710145 1.530228 7.238818 0.000000 8.184356 9.373769 8.771905 6.022559 2.492998 5.745850 3.370412 5.638928 6.986863 5.598903 7.041252 4.549125 5.339659 3.243474 7.146202 1.530038 8.383293 0.000000 3.220991 3.819494 4.583926 3.925575 4.022478 3.014941 2.693869 1.106355 2.176448 2.178735 2.802854 2.166396 2.819961 2.720133 5.029990 5.095476 5.162330 5.857005 0.000000 2.468147 3.671426 2.780246 2.892529 5.016307 3.965521 4.924248 2.230343 1.100601 3.010377 3.480541 2.719972 3.030530 4.218978 3.970352 6.475885 3.897281 7.071272 3.103696 0.000000 2.476583 2.866101 3.584350 3.361245 5.421615 3.375836 4.888661 2.235729 1.098720 3.448819 3.591991 3.120077 3.009554 4.433275 4.087584 6.778065 3.607628 7.625574 2.421241 1.826631 0.000000 3.067888 4.574754 3.348898 4.603241 4.387357 5.117357 3.646999 2.204876 2.851700 1.107171 2.169721 2.771120 4.177711 3.409357 6.060196 5.501570 6.465900 5.530912 3.095062 2.926482 3.917280 0.000000 3.741592 4.838488 4.603034 5.188731 4.039997 4.883112 2.416630 2.189869 3.474696 1.102674 2.172252 2.865510 4.296538 2.804935 6.598347 4.841301 7.035100 4.931372 2.446777 4.009936 4.293061 1.794236 0.000000 2.470589 2.872855 3.747227 6.214690 6.162444 5.739011 4.380767 2.893961 3.321714 2.220158 1.100921 4.356561 5.376869 4.802750 7.404688 7.077387 7.315184 7.374471 2.742624 4.180000 3.812797 3.114467 2.514136 0.000000 2.476928 3.497232 2.901750 6.530735 6.537242 6.662180 5.109615 3.488654 3.703247 2.237159 1.098620 4.752278 5.982166 5.324804 7.845434 7.514800 7.856212 7.524691 3.878500 4.147191 4.521437 2.465344 2.745815 1.828645 0.000000 4.353428 5.681935 4.760750 2.382309 2.595568 3.310204 3.198964 2.197732 2.852931 2.790803 4.162078 1.105419 2.145805 2.157518 3.882581 4.040784 4.707562 4.538836 3.087489 2.606093 3.612690 2.522678 3.192747 4.839529 4.822076 0.000000 6.840440 7.664776 7.088989 2.055274 5.154699 3.782185 6.606209 5.398000 5.018611 6.646340 7.638850 4.435725 3.279547 5.437888 1.101024 6.414146 2.198796 7.426739 5.906375 4.453134 4.908698 6.495691 7.227603 8.169849 8.413900 4.254752 0.000000 6.899085 7.519032 7.544240 2.123834 4.551867 2.488821 5.810808 5.043231 4.961469 6.474355 7.487672 4.065781 2.587722 4.783470 1.103882 5.660427 2.191706 6.931300 5.226957 4.781702 4.656720 6.602249 6.882294 7.799238 8.412033 4.322332 1.810476 0.000000 8.515813 9.548611 9.238200 5.159137 2.055451 4.638423 3.772116 5.763048 6.939055 6.296063 7.760834 4.405219 4.528135 3.270673 5.912974 1.101094 7.239379 2.198088 5.855145 7.009727 7.314220 6.360961 5.843503 8.021947 8.469686 4.586073 6.209756 5.428839 0.000000 7.789483 8.677887 8.728959 5.477629 2.123588 4.396179 2.472330 5.041845 6.426030 5.443329 6.780129 4.042730 4.454562 2.577521 6.402221 1.103685 7.487977 2.193178 4.881873 6.760497 6.788887 5.764236 4.786037 6.847877 7.518585 4.537736 6.948084 5.959177 1.809637 0.000000 5.487704 5.685603 6.264287 2.814801 5.851624 2.857715 6.251175 4.507985 3.828928 6.017940 6.553565 4.331818 3.042620 5.465220 2.183814 7.134083 1.102845 8.342636 4.554885 3.862808 3.068141 6.331531 6.668817 6.737303 7.505085 4.773662 3.112827 2.514263 7.223504 7.223441 0.000000 5.331165 5.794864 5.630035 2.731830 6.303192 4.000801 6.948116 4.832337 3.821400 6.132718 6.648795 4.628202 3.607599 6.002653 2.185455 7.721849 1.103695 8.731306 5.253440 3.368742 3.354639 6.153928 6.959458 7.086059 7.430682 4.663857 2.555207 3.109676 7.814005 8.031097 1.799165 0.000000 6.873175 7.164396 7.350363 3.449051 6.780404 4.155543 7.636701 5.992322 5.237623 7.440697 8.058003 5.560402 4.196400 6.689195 2.165505 8.040007 1.105539 9.238710 6.200064 4.960078 4.615261 7.566126 8.127010 8.364030 8.934495 5.748672 2.534954 2.556369 7.926559 8.287924 1.785951 1.787066 0.000000 8.306258 9.615481 8.700801 5.903378 2.724788 6.051491 4.042142 5.874913 7.088576 5.803342 7.285970 4.681480 5.463652 3.639549 7.030907 2.183609 8.340068 1.103505 6.277769 7.002036 7.794890 5.528189 5.280332 7.765593 7.696344 4.412758 7.153863 6.914912 2.551986 3.109387 8.440349 8.613594 9.179131 0.000000 7.624356 8.810037 8.227468 6.222054 2.807435 5.893117 2.913274 5.227830 6.645142 4.935398 6.298623 4.395042 5.439651 3.079846 7.476099 2.183823 8.589624 1.102856 5.431266 6.812309 7.355232 4.905767 4.149995 6.606842 6.706532 4.421979 7.832246 7.358241 3.112495 2.518581 8.472294 8.851137 9.521223 1.797215 0.000000 9.218506 10.363085 9.842501 7.012091 3.445702 6.586428 4.185660 6.657005 8.038794 6.598042 7.998815 5.593524 6.302023 4.218278 8.053067 2.165773 9.319172 1.105664 6.784968 8.158799 8.642055 6.572595 5.850439 8.262481 8.465255 5.633584 8.325440 7.742445 2.535803 2.557262 9.259040 9.727746 10.131424 1.788687 1.787260 0.000000 C11H18O6S 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 0 0 260.17909999999983 AuxInfo=1/0/N:17,18,15,16,10,11,9,8,12,13,14,6,7,2,3,4,5,1/E:(1,2)(3,4)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1,14.1,15.1/rA:36SO1O1OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1s8;s8;s1s10;s8;s4s6s12;s5s7s12;s4;s5;s15;s16;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4361704 0.2362851 0.1698269 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= 11026 NPrTT= 55046 LenC2= 9692 LenP2D= 30398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.72D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1277.34364639248 -1277.51170471548 -0.168058322992 -1277.57615044512 -0.064445729648 -1276.61438209800 0.961768347123 -1278.04781973952 -1.433437641517 -1278.04691534456 0.000904394959 -1277.99037105998 0.056544284582 -1278.07596654137 -0.085595481392 -1278.08184839938 -0.005881858012 -1278.08196671831 -0.000118318932 -1278.08198229933 -0.000015581019 -1278.08196242750 0.000019871829 -1278.08194932068 0.000013106828 -1278.08196343386 -0.000014113189 -1278.08196361963 -0.000000185763 -1278.08196399388 -0.000000374250 -1278.08196400919 -0.000000015315 -1278.08196401093 -0.000000001740 -1278.08196401129 -0.000000000359 -1278.08196401132 -0.000000000032 -1278.08196401 20 1.273012623380e+03 -6.124927153336e+03 2.013456462126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238446. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.63D+02 7.68D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.79D+02 4.66D+00. 108 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 7.39D-01 2.22D-01. 108 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.59D-04 3.23D-03. 73 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.85D-08 2.57D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 5.29D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 9.83D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 514 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.210 3.646 166.212 -1.770 3.844 134.084 294.754 4.532 270.700 -4.367 17.276 333.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2434S 2018-04-12T21:13:37.000+02:00 -88.27485 -18.82828 -18.82818 -18.78716 -18.78283 -18.75287 -18.75113 -10.05647 -10.05443 -9.97411 -9.97321 -9.96389 -9.95740 -9.95329 -9.95129 -9.93636 -9.90977 -9.90813 -7.86765 -5.88762 -5.88574 -5.88433 -1.03455 -1.02749 -0.95607 -0.95322 -0.95284 -0.86285 -0.80459 -0.75263 -0.71947 -0.71144 -0.69166 -0.65541 -0.61882 -0.59851 -0.56291 -0.55431 -0.53024 -0.51136 -0.49197 -0.48580 -0.46243 -0.45516 -0.43876 -0.43439 -0.42724 -0.42598 -0.41781 -0.40886 -0.40750 -0.40140 -0.38832 -0.38109 -0.37649 -0.37024 -0.36576 -0.35913 -0.35741 -0.35223 -0.34633 -0.33956 -0.33328 -0.32812 -0.31460 -0.31145 -0.28023 -0.27692 -0.25575 -0.24989 -0.23554 -0.22811 -0.22469 -0.22182 -0.07916 -0.07036 -0.06552 -0.03522 -0.01351 0.00924 0.03099 0.03815 0.05908 0.06837 0.07692 0.08295 0.08686 0.09022 0.09407 0.10437 0.10651 0.12609 0.12745 0.13048 0.13927 0.14470 0.14584 0.15088 0.15708 0.16185 0.16859 0.17545 0.17828 0.18069 0.18515 0.18610 0.19810 0.20355 0.20885 0.22441 0.23695 0.24066 0.24196 0.24848 0.25386 0.25575 0.26444 0.26628 0.27641 0.28094 0.28624 0.29374 0.30915 0.31050 0.32595 0.33890 0.34746 0.36449 0.37010 0.38144 0.39259 0.39950 0.41309 0.42070 0.42827 0.44276 0.45227 0.46097 0.47196 0.47944 0.49885 0.50700 0.52413 0.53939 0.55364 0.56243 0.59900 0.61519 0.62535 0.63877 0.67745 0.69962 0.70711 0.73143 0.73864 0.76029 0.76118 0.78059 0.78813 0.79658 0.81232 0.81961 0.83844 0.85325 0.85993 0.86663 0.87348 0.89169 0.90946 0.92084 0.92653 0.93626 0.95363 0.99153 1.00675 1.01191 1.02172 1.03691 1.05435 1.06088 1.06395 1.07642 1.08070 1.08357 1.10754 1.12720 1.13739 1.15355 1.17140 1.20964 1.24873 1.25047 1.27322 1.30836 1.36519 1.40602 1.49258 1.50425 1.65234 1.69875 1.73624 1.75928 5.10631 5.11197 5.13450 7.34682 22.34669 22.46376 22.47305 22.47983 22.51687 22.55264 22.59666 22.59795 22.62109 22.63278 22.65734 41.42553 41.43689 41.48682 41.49698 41.53813 41.54637 191.57788 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 35 36 S O O O O O O 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 0.955306 -0.560182 -0.566544 -0.261820 -0.260889 -0.214911 -0.227688 -0.064005 -0.661291 -0.434164 -0.600464 -0.331631 0.237571 0.231151 -0.262100 -0.261941 -0.661600 -0.660657 0.288669 0.301626 0.285771 0.232321 0.294531 0.280206 0.287344 0.288624 0.230689 0.238914 0.231479 0.240091 0.248042 0.230042 0.226505 0.230772 0.245894 0.224339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O O C C C C C C C C C C C 0.955306 -0.560182 -0.566544 -0.261820 -0.260889 -0.214911 -0.227688 0.224664 -0.073894 0.092688 -0.032914 -0.043007 0.237571 0.231151 0.207503 0.209629 0.042989 0.040348 0.00000 -3.02223733e+00 1.68492451e-01 6.51848026e-01 1.87210234e+02 3.64648437e+00 1.66212140e+02 -1.77016490e+00 3.84400318e+00 1.34084023e+02 -11.4047 -6.0353 -0.0029 -0.0021 -0.0016 3.3544 22.7019 25.2128 35.7684 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4821 25.0476 35.6458 41.5224 49.3970 61.4210 80.3832 83.9303 95.4104 125.3914 141.3874 161.4463 191.7804 203.4484 208.4087 229.9572 254.1228 267.2787 280.6473 296.2721 309.4924 331.7502 338.4968 395.9159 419.6630 440.5799 450.9421 512.8964 537.9021 576.1058 630.9762 664.7615 699.5900 730.0107 782.6839 790.6972 804.4111 809.0436 816.9737 819.4915 844.9363 872.7483 898.1619 932.2136 936.3813 968.4868 1003.8917 1013.5090 1020.2792 1073.9038 1079.2410 1090.1040 1093.3342 1095.9087 1110.1166 1127.4482 1157.2395 1158.1166 1162.3359 1191.4437 1198.7599 1248.3200 1254.2567 1276.1510 1277.1017 1278.7514 1313.4115 1337.4657 1340.5895 1353.6460 1357.1091 1392.4336 1393.0047 1417.8579 1423.4327 1454.5004 1457.7103 1459.4081 1464.5900 1465.4350 1483.7502 1484.5439 1632.8592 1643.8193 2994.6955 2995.1533 3002.2632 3025.9965 3034.9248 3036.8768 3042.4911 3057.9063 3059.2172 3086.8220 3089.7339 3090.5818 3096.2324 3097.8916 3123.9968 3125.3553 3156.6399 3160.5513 6.4119 4.3946 4.9214 3.9323 3.4492 3.3348 5.8967 3.9458 3.3603 5.1670 3.6838 2.9590 7.6183 1.7365 1.8421 1.5061 5.0358 2.8800 2.5520 5.3450 2.7669 5.3580 5.2411 2.9724 3.2906 3.4685 6.6203 4.7911 4.5346 6.4865 4.9269 4.1677 4.0114 3.9157 2.0690 3.0193 3.9492 1.5386 1.6610 2.1482 2.0778 2.4570 4.8843 3.0363 3.2666 1.4484 2.5166 2.6926 2.2850 2.6416 2.2721 1.4731 2.1627 2.1856 2.9290 2.1299 1.6751 1.6659 1.8287 1.7162 1.2944 1.4636 1.2375 1.3007 1.3539 1.1259 1.3331 1.3760 1.2395 1.2941 1.2993 1.2298 1.2274 1.1062 1.1032 1.0900 1.0949 1.0927 1.0444 1.0438 1.0529 1.0517 8.7456 9.9052 1.0360 1.0361 1.0639 1.0825 1.0600 1.0600 1.0839 1.0559 1.0579 1.0997 1.0975 1.0973 1.1026 1.1027 1.1070 1.1071 1.1114 1.1115 0.0019 0.0016 0.0037 0.0040 0.0050 0.0074 0.0224 0.0164 0.0180 0.0479 0.0434 0.0454 0.1651 0.0423 0.0471 0.0469 0.1916 0.1212 0.1184 0.2764 0.1561 0.3474 0.3538 0.2745 0.3415 0.3967 0.7932 0.7426 0.7730 1.2684 1.1557 1.0851 1.1567 1.2295 0.7468 1.1122 1.5056 0.5934 0.6532 0.8500 0.8740 1.1026 2.3215 1.5546 1.6875 0.8005 1.4943 1.6296 1.4015 1.7949 1.5592 1.0314 1.5232 1.5466 2.1267 1.5952 1.3217 1.3165 1.4556 1.4353 1.0959 1.3437 1.1471 1.2481 1.3010 1.0848 1.3550 1.4502 1.3125 1.3971 1.4099 1.4049 1.4033 1.3102 1.3169 1.3586 1.3708 1.3713 1.3199 1.3206 1.3657 1.3656 13.7384 15.7696 5.4743 5.4764 5.6499 5.8400 5.7527 5.7600 5.9112 5.8174 5.8331 6.1739 6.1729 6.1752 6.2279 6.2350 6.3655 6.3713 6.5247 6.5419 4.2445 1.0261 2.3162 0.9667 1.0163 2.4057 0.8672 1.1300 1.5517 1.0698 1.6265 2.2943 1.0133 3.3386 2.8008 0.6620 12.3062 4.4903 1.0785 22.4482 10.2007 15.2164 27.1010 1.6660 1.5642 4.8931 4.1873 15.6800 4.5122 8.0065 28.7537 10.5915 3.0316 7.7115 5.1576 20.6563 39.1021 29.5017 12.7919 5.7256 23.6198 8.6705 1.3958 74.5928 11.4450 6.1423 19.7016 96.4771 27.5006 48.1659 21.9055 9.3540 66.0272 36.7317 201.5509 194.5187 19.0129 5.8020 61.2047 57.5771 35.5435 70.6809 6.9559 47.3372 87.4568 10.2456 8.3673 8.8470 2.4525 1.6211 2.8368 24.4327 21.8213 21.8446 4.5512 7.2299 11.5518 13.0858 14.8747 15.9464 12.5137 19.8182 88.3856 209.2577 14.3468 14.4167 10.0388 2.8299 25.9749 22.9901 4.4322 1.9520 2.5759 6.0164 36.7904 33.1493 2.3135 2.6843 24.4903 26.7245 0.2227 0.7706 16 8 8 8 8 8 8 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 -0.01 -0.02 0.05 0.20 0.07 0.22 -0.24 -0.14 0.14 0.02 0.01 -0.04 0.03 -0.02 0.09 -0.04 0.02 -0.03 -0.05 0.05 -0.06 0.00 0.02 -0.12 0.01 0.01 -0.10 0.00 -0.01 -0.20 0.01 0.02 -0.20 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