Gaussian 09 GINC-KIMIK2034 CBGUSER 000185189 EM64L-G09RevD.01 10-Oct-2017 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 268.27059999999983 0 1 AuxInfo=1/0/N:11,12,9,7,10,18,8,16,13,14,15,17,6,5,3,4,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s9;s8;s8;s3s5s10;s5;s1s14;s6s15;s4s6s14;s2s16;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10727.inp" -scrdir="/scratch/" chk=000185189.chk nprocshared=4 mem=7GB #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 000185189 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 16 18 2 15 18 13 17 13 14 32 16 17 33 8 9 19 20 11 12 21 10 22 23 13 24 25 26 27 28 29 30 31 15 17 16 18 34 2.1162 1.7116 1.7406 1.2075 1.1984 1.4324 1.4016 1.0204 1.4146 1.4416 1.0094 1.5452 1.5316 1.1069 1.1065 1.5332 1.5349 1.119 1.5357 1.1111 1.1087 1.5118 1.1121 1.1084 1.0951 1.0962 1.0952 1.0947 1.0952 1.0957 1.3553 1.5329 1.4922 1.3419 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 13 13 14 16 16 17 8 8 8 9 9 19 7 7 7 11 11 12 7 7 7 10 10 22 9 9 9 13 13 24 8 8 8 26 26 27 8 8 8 29 29 30 3 3 5 5 5 15 1 1 14 6 6 15 4 4 6 2 2 16 1 2 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 18 14 32 32 17 33 33 9 19 20 19 20 20 11 12 21 12 21 21 10 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 10 10 15 17 17 14 16 16 15 18 18 6 14 14 16 34 34 94.6773 96.6173 122.8146 120.7384 115.8901 110.704 124.423 124.8568 111.9274 109.3157 109.5802 109.8247 110.2387 105.7642 111.3628 109.9324 108.4973 110.3919 108.3576 108.2102 111.3746 110.402 110.4939 109.5022 109.7439 105.1379 110.4418 109.7914 109.8239 109.3409 111.344 105.9979 111.8021 111.4706 111.2931 107.3462 107.3569 107.3312 111.6393 111.7351 111.108 107.6344 107.321 107.1656 120.58 126.6541 112.7659 129.3132 122.3577 108.2698 135.8361 114.0549 110.109 106.233 133.668 120.0934 122.6502 132.5601 104.6639 114.5418 118.1472 127.311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 2 2 1 1 14 14 32 32 13 13 32 32 17 17 33 33 16 16 33 33 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 12 12 12 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 22 22 22 23 23 23 9 9 24 24 25 25 5 5 17 17 5 5 15 15 1 1 14 14 6 6 15 15 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 2 15 15 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 14 16 16 34 3 10 3 10 15 17 15 17 15 18 15 18 4 14 4 14 11 12 21 11 12 21 11 12 21 10 22 23 10 22 23 10 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 24 25 13 24 25 13 24 25 3 5 3 5 3 5 1 16 1 16 4 6 4 6 6 18 6 18 2 34 2 34 -1.075 -179.0761 1.0419 0.9711 -179.0997 6.104 -173.9902 -164.9824 14.9234 -132.9341 50.2112 38.5529 -138.3019 0.7355 -178.3742 -177.8617 3.0286 175.0812 -1.3096 -6.329 177.2803 -70.3055 167.0224 48.8684 167.7908 45.1186 -73.0354 52.3089 -70.3632 171.4828 -179.1074 59.0177 -56.8607 -57.496 -179.3709 64.7507 58.6536 -63.2213 -179.0997 -61.402 58.7563 178.5484 61.0057 -178.8359 -59.0438 179.3409 -60.5008 59.2913 -60.148 60.45 -179.9154 176.6086 -62.7934 56.8413 58.1833 178.7813 -61.5841 -176.9927 -56.3448 59.828 -54.5978 66.0501 -177.7771 60.3288 -179.0233 -62.8506 6.9803 -172.9187 -113.9364 66.1647 129.2716 -50.6274 1.8738 -178.241 179.0762 -1.0385 3.0047 178.878 -174.4331 1.4402 -179.8538 -0.5981 0.2337 179.4894 178.5989 -1.3226 -0.4131 179.6653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 204 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= 11026 NPrTT= 54380 LenC2= 8803 LenP2D= 27331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.08D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00223 0.00292 0.00310 0.00362 0.00379 0.00476 0.01122 0.01308 0.01410 0.01550 0.01584 0.01693 0.01894 0.02044 0.02168 0.02441 0.03435 0.03500 0.03595 0.03655 0.04235 0.04386 0.04731 0.04803 0.04857 0.04892 0.05379 0.05409 0.05422 0.05522 0.05559 0.08270 0.08618 0.09466 0.11320 0.12160 0.12483 0.13024 0.14829 0.15920 0.15980 0.16006 0.16015 0.16032 0.16035 0.16091 0.16278 0.17023 0.17220 0.21410 0.21910 0.22190 0.22853 0.23346 0.23761 0.24232 0.24928 0.25005 0.25389 0.25427 0.25814 0.28389 0.28743 0.29132 0.29260 0.29466 0.29701 0.30822 0.31691 0.31845 0.31935 0.32347 0.32577 0.32621 0.32766 0.32833 0.32991 0.33163 0.34158 0.34205 0.34238 0.34271 0.34319 0.34617 0.35636 0.38009 0.40855 0.42580 0.44316 0.45475 0.46257 0.52156 0.59001 0.95660 1.03757 RFO step: Lambda=-3.38349156D-08. 1 2 3 0.00212440 0.00000206 0.00000000 0.00000135 0.00000010 0.00000010 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 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 D85 D86 D87 D88 4.39607 3.38379 3.41549 2.38160 2.37453 2.65943 2.67269 1.93287 2.64349 2.70416 1.92471 2.93440 2.91809 2.09969 2.10031 2.92482 2.92454 2.10083 2.91895 2.08707 2.09571 2.89293 2.09689 2.09524 2.09312 2.08717 2.09018 2.09100 2.09268 2.08998 2.60701 2.83186 2.77802 2.58897 2.06371 1.60836 1.61031 2.12437 2.06666 2.08027 1.93474 2.20760 2.14075 1.99816 1.89233 1.89879 1.90661 1.90751 1.85505 1.95817 1.92538 1.87848 1.92850 1.88497 1.88577 1.95914 1.93642 1.91496 1.88184 1.90955 1.85891 1.96272 1.90315 1.93073 1.86659 1.93693 1.85935 1.92960 1.95534 1.93443 1.88191 1.88047 1.87934 1.94421 1.92977 1.94158 1.88155 1.88435 1.87988 2.12368 2.15928 2.00020 2.26024 2.14180 1.88114 2.33125 2.03933 1.91245 1.85826 2.32295 2.10197 2.18680 2.25808 1.83794 2.06425 2.00923 2.20969 -0.02574 -3.13541 0.02687 0.02416 -3.11090 0.18035 -2.95367 -3.12770 0.02146 -1.98433 1.16001 1.32498 -1.81387 0.01613 -3.12916 -3.13979 -0.00190 3.09359 -0.02125 -0.03432 3.13403 -1.07667 3.04822 0.99461 3.07314 0.91485 -1.13876 1.06274 -1.09555 3.13402 -3.04087 1.13551 -0.91376 -0.91529 -3.02209 1.21182 1.10764 -0.99916 -3.04844 -1.02901 1.07056 -3.11301 1.12754 -3.05608 -0.95646 -3.09646 -0.99689 1.10273 -0.99641 1.09543 -3.09976 3.11139 -1.07996 1.00804 1.05270 -3.13865 -1.05065 -2.98111 -0.91384 1.12545 -0.84309 1.22418 -3.01971 1.17189 -3.04402 -1.00473 0.62187 -2.52746 -1.46677 1.66708 2.79509 -0.35425 0.01301 3.13501 -3.13101 -0.00901 0.04428 -3.12556 -3.09509 0.01825 3.12174 -0.01672 -0.00394 3.14078 3.13509 -0.01386 -0.01062 3.12361 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00006 0.00000 0.00005 -0.00009 0.00000 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0.00045 0.00043 0.00041 0.00046 0.00044 0.00042 0.00022 0.00022 0.00021 0.00027 0.00027 0.00025 0.00026 0.00026 0.00025 0.00022 0.00022 0.00023 0.00015 0.00015 0.00016 0.00017 0.00017 0.00018 0.00006 0.00004 0.00006 0.00009 0.00007 0.00008 0.00008 0.00007 0.00008 0.00087 0.00090 0.00089 0.00093 0.00085 0.00088 -0.00036 -0.00026 0.00001 0.00012 0.00011 0.00016 -0.00023 -0.00018 0.00008 0.00000 0.00000 -0.00009 0.00003 0.00003 0.00014 0.00014 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00007 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00007 -0.00006 0.00003 -0.00001 -0.00006 0.00008 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00003 -0.00006 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0.00019 0.00023 0.00028 0.00023 0.00027 0.00029 0.00024 0.00028 0.00051 0.00051 0.00049 0.00046 0.00046 0.00044 0.00047 0.00047 0.00045 0.00037 0.00037 0.00035 0.00040 0.00040 0.00039 0.00040 0.00040 0.00038 0.00040 0.00039 0.00041 0.00035 0.00034 0.00035 0.00035 0.00035 0.00036 -0.00001 0.00004 0.00006 0.00001 0.00006 0.00008 -0.00001 0.00004 0.00005 -0.00003 -0.00007 -0.00006 -0.00011 -0.00009 -0.00013 -0.00060 -0.00042 0.00005 0.00024 -0.00007 0.00020 -0.00067 -0.00041 0.00018 0.00000 0.00003 -0.00015 0.00001 0.00003 0.00025 0.00027 4.39599 3.38379 3.41556 2.38160 2.37454 2.65943 2.67279 1.93286 2.64352 2.70407 1.92471 2.93444 2.91807 2.09968 2.10032 2.92478 2.92451 2.10083 2.91895 2.08706 2.09572 2.89293 2.09690 2.09523 2.09312 2.08717 2.09019 2.09100 2.09268 2.08998 2.60698 2.83187 2.77803 2.58896 2.06371 1.60840 1.61032 2.12422 2.06661 2.08028 1.93473 2.20750 2.14088 1.99815 1.89229 1.89881 1.90661 1.90754 1.85505 1.95820 1.92538 1.87845 1.92853 1.88496 1.88576 1.95914 1.93644 1.91498 1.88183 1.90952 1.85891 1.96273 1.90316 1.93070 1.86662 1.93690 1.85937 1.92964 1.95532 1.93443 1.88190 1.88046 1.87933 1.94417 1.92978 1.94158 1.88156 1.88436 1.87987 2.12369 2.15930 2.00017 2.26028 2.14177 1.88114 2.33130 2.03929 1.91244 1.85826 2.32292 2.10201 2.18692 2.25793 1.83797 2.06421 2.00922 2.20973 -0.02551 -3.13538 0.02671 0.02387 -3.11121 0.18036 -2.95363 -3.12900 0.02021 -1.98102 1.16257 1.32961 -1.80999 0.01583 -3.12925 -3.13861 -0.00051 3.09427 -0.02081 -0.03505 3.13305 -1.07642 3.04842 0.99485 3.07342 0.91507 -1.13850 1.06303 -1.09532 3.13430 -3.04036 1.13603 -0.91327 -0.91482 -3.02163 1.21226 1.10812 -0.99869 -3.04799 -1.02864 1.07093 -3.11265 1.12794 -3.05568 -0.95607 -3.09606 -0.99650 1.10311 -0.99601 1.09582 -3.09935 3.11174 -1.07962 1.00840 1.05305 -3.13831 -1.05030 -2.98112 -0.91379 1.12551 -0.84307 1.22425 -3.01964 1.17188 -3.04398 -1.00468 0.62185 -2.52753 -1.46684 1.66697 2.79499 -0.35438 0.01240 3.13458 -3.13095 -0.00877 0.04421 -3.12537 -3.09576 0.01784 3.12192 -0.01672 -0.00391 3.14063 3.13511 -0.01383 -0.01037 3.12388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.007904 0.002124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.077392e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 16 18 2 15 18 13 17 13 14 32 16 17 33 8 9 19 20 11 12 21 10 22 23 13 24 25 26 27 28 29 30 31 15 17 16 18 34 2.3263 1.7906 1.8074 1.2603 1.2565 1.4073 1.4143 1.0228 1.3989 1.431 1.0185 1.5528 1.5442 1.1111 1.1114 1.5477 1.5476 1.1117 1.5446 1.1044 1.109 1.5309 1.1096 1.1088 1.1076 1.1045 1.1061 1.1065 1.1074 1.106 1.3796 1.4986 1.4701 1.37 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 1 13 13 14 16 16 17 8 8 8 9 9 19 7 7 7 11 11 12 7 7 7 10 10 22 9 9 9 13 13 24 8 8 8 26 26 27 8 8 8 29 29 30 3 3 5 5 5 15 1 1 14 6 6 15 4 4 6 2 2 16 1 2 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 18 14 32 32 17 33 33 9 19 20 19 20 20 11 12 21 12 21 21 10 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 10 10 15 17 17 14 16 16 15 18 18 6 14 14 16 34 34 92.1524 92.2641 121.7174 118.4106 119.191 110.8527 126.4863 122.6558 114.4862 108.4224 108.7927 109.241 109.2924 106.2866 112.1949 110.3162 107.6288 110.4948 108.0008 108.0469 112.2503 110.9489 109.7189 107.8215 109.4094 106.5078 112.4554 109.0426 110.6228 106.9478 110.978 106.5327 110.5577 112.0326 110.8345 107.8257 107.7432 107.6781 111.395 110.5678 111.2441 107.8049 107.9651 107.7089 121.6777 123.7175 114.6033 129.5023 122.7162 107.7814 133.5708 116.8452 109.5756 106.4704 133.0953 120.4339 125.2946 129.3785 105.306 118.2725 115.1201 126.6061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 2 2 1 1 14 14 32 32 13 13 32 32 17 17 33 33 16 16 33 33 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 12 12 12 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 22 22 22 23 23 23 9 9 24 24 25 25 5 5 17 17 5 5 15 15 1 1 14 14 6 6 15 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 2 15 15 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 16 16 34 3 10 3 10 15 17 15 17 15 18 15 18 4 14 4 14 11 12 21 11 12 21 11 12 21 10 22 23 10 22 23 10 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 24 25 13 24 25 13 24 25 3 5 3 5 3 5 1 16 1 16 4 6 4 6 6 18 6 18 2 34 2 -1.4746 -179.6457 1.5398 1.3844 -178.2415 10.3334 -169.2329 -179.2038 1.2298 -113.6936 66.4636 75.916 -103.9269 0.9243 -179.2879 -179.8967 -0.1089 177.2495 -1.2174 -1.9665 179.5666 -61.6887 174.6504 56.9872 176.0779 52.4169 -65.2463 60.8904 -62.7706 179.5662 -174.229 65.0601 -52.3548 -52.4421 -173.153 69.4321 63.4633 -57.2476 -174.6625 -58.9577 61.3386 -178.3621 64.6033 -175.1004 -54.8011 -177.414 -57.1177 63.1816 -57.0901 62.7632 -177.603 178.2695 -61.8772 57.7566 60.315 -179.8317 -60.1979 -170.805 -52.359 64.4836 -48.3054 70.1406 -173.0168 67.1445 -174.4095 -57.5669 35.6307 -144.8129 -84.04 95.5164 160.1466 -20.2971 0.7452 179.6226 -179.3936 -0.5162 2.5371 -179.0817 -177.3355 1.0457 178.8624 -0.9579 -0.226 179.9537 179.6276 -0.7943 -0.6084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.27059999999983 AuxInfo=1/0/N:11,12,9,7,10,18,8,16,13,14,15,17,6,5,3,4,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s9;s8;s8;s3s5s10;s5;s1s14;s6s15;s4s6s14;s2s16;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.116225 0.000000 5.130418 6.623378 0.000000 5.207456 6.005785 3.046866 0.000000 3.472964 5.224391 2.295610 3.108701 0.000000 3.900869 4.005501 4.289856 2.319130 3.695964 0.000000 8.022463 9.992502 4.328097 6.708310 4.983197 8.296913 0.000000 9.313251 11.238716 5.228924 7.737486 6.308584 9.410397 1.545222 0.000000 6.890980 8.761724 2.812331 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AuxInfo=1/0/N:11,12,9,7,10,18,8,16,13,14,15,17,6,5,3,4,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s9;s8;s8;s3s5s10;s5;s1s14;s6s15;s4s6s14;s2s16;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326301 0.000000 4.777049 6.436928 0.000000 5.303558 6.206163 3.472894 0.000000 3.519495 5.424173 2.330589 3.068347 0.000000 3.974258 4.117438 4.362708 2.388395 3.684937 0.000000 7.767348 9.952604 4.402407 6.925819 4.998361 8.378380 0.000000 8.743346 10.919591 5.414616 8.270187 6.301867 9.609277 1.552816 0.000000 6.402229 8.522476 2.942634 5.781631 3.739968 7.013647 1.544185 2.604502 0.000000 5.608354 7.700840 2.464517 4.545585 2.473462 5.886580 2.564520 3.968456 1.544641 0.000000 9.232340 11.262359 5.405026 8.397003 6.809602 9.750591 2.573430 1.547747 3.135749 4.586484 0.000000 10.050562 12.279196 6.820640 9.429773 7.508822 10.912482 2.544610 1.547598 3.949224 5.099883 2.543201 0.000000 4.487387 6.403044 1.260287 3.444172 1.407312 4.475052 3.924624 5.159695 2.556544 1.530874 5.501191 6.449175 0.000000 2.918021 4.364931 2.823147 2.492769 1.414327 2.329274 6.319839 7.571208 4.975029 3.801207 7.930462 8.840839 2.464483 0.000000 1.790624 2.988461 3.780862 3.549739 2.527022 2.298697 7.339325 8.483469 5.937671 4.913526 8.847442 9.800775 3.575179 1.379571 0.000000 2.782956 2.736678 4.631904 3.533797 3.716880 1.398873 8.556583 9.712126 7.133692 6.090463 9.943842 11.053473 4.664146 2.328798 1.470062 0.000000 4.105507 4.959664 3.305883 1.256548 2.556761 1.430981 7.080418 8.374867 5.788990 4.580682 8.568469 9.621630 3.256285 1.498557 2.326281 2.330165 0.000000 3.001763 1.807398 5.812471 4.849217 4.942593 2.540186 9.732592 10.819014 8.282362 7.318608 11.043237 12.188466 5.896499 3.612899 2.465445 1.370021 3.681623 0.000000 7.734036 9.992709 4.954753 7.208204 5.046395 8.611212 1.111107 2.176301 2.179425 2.746288 3.517454 2.703920 4.223383 6.440393 7.422436 8.714689 7.308456 9.871648 0.000000 8.363422 10.480182 4.614258 6.772242 5.292205 8.483128 1.111436 2.181394 2.180336 2.834715 2.814495 2.794572 4.187781 6.571838 7.719937 8.835495 7.122714 10.082973 1.778342 0.000000 8.368191 10.562023 5.545124 8.585021 6.322283 9.680059 2.166273 1.111710 2.805974 4.205264 2.166767 2.167245 5.274995 7.569469 8.332067 9.623024 8.527939 10.639182 2.513742 3.083926 0.000000 6.681024 8.644964 2.582497 5.633305 4.053569 6.898597 2.196312 2.915780 1.104429 2.156362 2.861190 4.344865 2.686310 5.095636 6.070034 7.122244 5.716767 8.273451 3.102729 2.512451 3.236412 0.000000 5.957459 8.123699 3.211378 6.282387 3.870106 7.170156 2.184033 2.801508 1.108999 2.180440 3.415325 4.210541 2.861075 5.051613 5.794912 7.076570 6.073249 8.107227 2.576802 3.097573 2.546595 1.773610 0.000000 6.405172 8.389228 2.918382 4.345300 2.996627 6.076236 2.742046 4.238437 2.176149 1.109626 4.767303 5.185165 2.136630 4.215329 5.477678 6.507373 4.678477 7.810917 2.965310 2.557826 4.726003 2.548538 3.091066 0.000000 5.455625 7.653203 3.333977 5.017290 2.557930 6.198380 2.862072 4.271687 2.195829 1.108752 5.189061 5.227607 2.188206 3.972053 4.973079 6.260386 4.935695 7.434285 2.593413 3.273440 4.371621 3.084738 2.512701 1.777863 0.000000 9.728252 11.714771 5.556019 8.257650 7.023426 9.822950 2.823447 2.196896 3.490819 4.745810 1.107633 2.833835 5.682152 8.121919 9.152686 10.167748 8.589226 11.334527 3.812023 2.610003 3.095765 3.089263 4.056126 4.670250 5.439241 0.000000 8.512989 10.450384 4.653613 7.823168 6.278709 9.014059 2.863392 2.213132 2.836575 4.298332 1.104483 3.518071 4.937976 7.284193 8.128100 9.171786 7.914156 10.225422 3.881524 3.217673 2.511297 2.291924 2.995330 4.611520 5.023845 1.787661 0.000000 10.062450 12.078998 6.382415 9.460423 7.824811 10.743387 3.535051 2.199246 4.150880 5.641221 1.106075 2.758217 6.528180 8.928972 9.782427 10.886625 9.599581 11.938924 4.354725 3.815673 2.533796 3.889511 4.260630 5.863646 6.188142 1.788007 1.784722 0.000000 9.964160 12.247476 7.148165 9.599645 7.495370 11.040601 2.784559 2.206536 4.214149 5.164273 3.516394 1.106511 6.594685 8.877367 9.807056 11.119527 9.744093 12.239086 2.477479 3.143188 2.523909 4.843392 4.393057 5.288007 5.055167 3.851073 4.384151 3.781743 0.000000 10.569617 12.765322 7.018748 9.380044 7.763392 11.055378 2.818342 2.196717 4.288500 5.294385 2.811222 1.107399 6.669964 9.081122 10.146043 11.330715 9.714515 12.529269 3.069326 2.611675 3.096332 4.566616 4.792141 5.145450 5.510620 2.650625 3.846809 3.113919 1.788872 0.000000 10.796630 13.010974 7.612739 10.386739 8.429857 11.799336 3.517135 2.204222 4.790166 6.061361 2.787668 1.105970 7.337500 9.735516 10.637168 11.895274 10.543990 12.989379 3.726514 3.815654 2.520606 5.080636 4.907305 6.210693 6.211954 3.189148 3.791519 2.542886 1.789539 1.787343 0.000000 3.781331 5.779766 3.228203 3.643705 1.022828 4.313066 5.000978 6.373558 3.958322 2.578844 7.090833 7.439051 2.096768 2.111300 3.042377 4.277593 3.216257 5.439292 4.825892 5.310869 6.380362 4.502627 4.081728 3.053155 2.233102 7.316280 6.692255 8.105428 7.279352 7.702922 8.400444 0.000000 4.899130 4.696169 5.102440 2.711974 4.616426 1.018511 9.171998 10.405643 7.829652 6.709412 10.465092 11.701401 5.316399 3.308987 3.290815 2.165325 2.158227 2.946128 9.448593 9.196676 10.532001 7.636017 8.050585 6.793837 7.077977 10.466935 9.719081 11.460171 11.868770 11.784297 12.592399 5.235929 0.000000 4.069259 2.476918 6.646626 5.368458 5.908219 2.980512 10.698980 11.788107 9.240601 8.271282 11.943254 13.169935 6.820390 4.531103 3.499602 2.203160 4.319737 1.092067 10.874895 11.000654 11.638446 9.165354 9.105119 8.698742 8.435227 12.193340 11.100177 12.838613 13.252106 13.476823 13.971738 6.424405 3.019034 0.000000 0.7359922 0.1155311 0.1051478 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= 211 211 211 211 211 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 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= 11026 NPrTT= 54380 LenC2= 8794 LenP2D= 27247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.13D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.24918022673 -1521.17578828238 0.073391944345 -1520.85244039567 0.323347886709 -1519.44220540090 1.410234994772 -1521.61765718573 -2.175451784828 -1521.44423876409 0.173418421635 -1521.71531794229 -0.271079178199 -1521.81757476155 -0.102256819259 -1521.82223066413 -0.004655902573 -1521.82729961785 -0.005068953724 -1521.82774720336 -0.000447585506 -1521.82806889019 -0.000321686839 -1521.82809272995 -0.000023839758 -1521.82809678029 -0.000004050341 -1521.82807905516 0.000017725132 -1521.82807597523 0.000003079935 -1521.82807956455 -0.000003589329 -1521.82807952650 0.000000038059 -1521.82807958508 -0.000000058581 -1521.82807959031 -0.000000005229 -1521.82807959045 -0.000000000145 -1521.82807959053 -0.000000000080 -1521.82807959052 0.000000000011 -1521.82807959 23 1.517266043071e+03 -6.554872387524e+03 2.030331274781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02055196e+00 1.24689008e+00 -2.63914173e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040746110 0.051986645 0.004576431 0.066202688 0.025264569 0.020513755 -0.002492963 -0.058479147 0.042116959 -0.053944224 -0.055469808 -0.032701735 -0.000201463 0.000962628 0.002141519 0.004996647 0.028796388 0.011425025 -0.001193455 -0.000801330 0.005662605 -0.001495107 0.005132172 0.000495963 0.001024311 -0.002953510 -0.001768322 -0.009285045 -0.001889992 -0.001989652 0.001684633 -0.003784816 0.003635770 -0.002780429 -0.000686322 0.003919846 0.018831751 0.059814007 -0.042271841 -0.014186925 -0.025732183 -0.006348659 0.017725851 -0.039534832 -0.005817045 -0.040165545 -0.024341306 -0.016576272 0.051413794 0.059036284 0.028744980 0.009194820 -0.014900722 -0.000902260 0.000392376 0.002256341 0.001634386 -0.000814105 -0.001653975 -0.002417533 0.000136316 0.000349018 -0.004946050 0.001939592 0.004296403 -0.000845538 -0.000333322 0.001476564 -0.000983601 0.000972627 -0.000434098 0.001985623 0.002137634 0.000363444 0.000590035 -0.001195453 0.001599331 -0.007896273 0.003752803 -0.004269735 0.001400895 -0.005694290 -0.002245285 0.003641397 0.001886930 0.007183904 0.002305206 0.000022068 -0.000478330 -0.008009086 -0.006097843 -0.002506083 0.003130059 -0.006780236 0.001454258 -0.002989447 0.000711045 -0.008610885 -0.002260349 0.004380629 -0.001199595 0.000803207 0.066202688 0.020325339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1521.85925395078 -1521.85928180328 -0.000027852493 -1521.85928017283 0.000001630444 -1521.85928194055 -0.000001767718 -1521.85928198316 -0.000000042613 -1521.85928199300 -0.000000009840 -1521.85928199437 -0.000000001368 -1521.85928199451 -0.000000000134 -1521.85928199451 -0.000000000008 -1521.85928199450 0.000000000012 -1521.85928199 10 1.516153531334e+03 -6.514285541748e+03 2.010736901257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1.04170 0.38178 0.35666 0.27491 1.15913 0.83110 0.82051 0.73692 0.94534 1.00897 1.17048 0.11512 0.22661 0.46068 1.15913 0.83114 0.82420 0.73124 1.00424 1.07815 1.04177 0.22707 0.31756 0.24223 1.17433 0.81420 0.72414 0.62707 0.86089 0.90592 0.88144 0.04512 0.17711 0.15106 1.17436 0.81418 0.72498 0.54396 0.85386 0.86179 0.88306 0.02009 0.03637 0.11318 1.17428 0.81425 0.72349 0.62100 0.84588 0.93500 0.88108 0.03557 0.21171 0.13766 1.17426 0.81415 0.72335 0.66410 0.86763 0.90272 0.90932 0.10194 0.19586 0.20240 1.17427 0.81434 0.72516 0.69470 0.91789 0.86916 0.91405 0.23429 0.13919 0.23056 1.17428 0.81430 0.72539 0.69475 0.88341 0.90728 0.90640 0.17294 0.21996 0.21470 1.17461 0.81399 0.79145 0.27313 0.87950 0.83325 0.74207 0.09409 0.05512 0.13347 1.17424 0.81414 0.74701 0.32684 0.84013 0.88054 0.88357 -0.05406 0.08496 -0.03753 1.17436 0.81383 0.73634 0.78674 0.92598 0.83419 0.84253 0.11390 0.14363 0.02723 1.17434 0.81415 0.76740 0.17167 0.91220 0.83751 0.84557 -0.17018 0.04110 -0.01961 1.17455 0.81400 0.79198 0.21205 0.81301 0.83020 0.84167 0.16182 0.16488 0.11359 1.17431 0.81422 0.73327 0.76797 0.94184 0.84529 0.83382 0.20607 0.20328 0.14207 0.51461 0.30241 0.51230 0.29922 0.51637 0.29129 0.51149 0.23420 0.51300 0.29013 0.50591 0.24755 0.51388 0.27538 0.50971 0.28616 0.51273 0.25757 0.51124 0.28019 0.51172 0.27833 0.51008 0.28344 0.51132 0.27555 0.49152 0.19884 0.48582 0.18127 0.50183 0.20515 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.103543 0.132213 -0.220390 -0.210512 -0.474861 -0.456731 -0.361280 -0.025841 -0.379918 -0.555712 -0.713597 -0.713409 0.209318 0.340161 -0.398734 0.625849 0.082249 -0.662135 0.182977 0.188481 0.192333 0.254309 0.196864 0.246536 0.210746 0.204129 0.229706 0.208573 0.209953 0.206483 0.213132 0.309640 0.332906 0.293018 0.00000 1.24833924e+00 1.31654316e+00 2.58141222e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1730 3.3463 0.6561 4.6579 -92.0484 -123.2497 -128.7364 -9.5109 3.1623 -2.7371 22.6298 -8.5715 -14.0582 -9.5109 3.1623 -2.7371 76.3555 -50.3971 -79.5287 -15.7408 -81.9751 -24.8035 -40.7327 -2.5270 -32.0676 -0.0914 -10721.3065 -825.0996 -1371.1537 -298.8465 -537.6286 -41.1733 -248.8707 -510.6820 -259.1092 -2039.8073 -2126.4300 -360.5365 -34.5649 -183.6269 35.2791 0 -1521.859282 3.657E-9 2.11E-5 16.8246717,-6.3727069,-10.4519648,-7.071105,2.3511173,-2.0349663 C01 [X(C12H16N2O2S2)] 1.2483392 1.3165432 0.2581412 @ 0.000001114 0.000015246 0.000005326 -0.000003365 0.000023563 0.000002081 -0.000005319 -0.000009830 0.000021358 -0.000024605 -0.000022336 -0.000016311 0.000024122 0.000015632 -0.000007836 0.000038449 0.000013136 0.000047127 0.000002360 -0.000002119 -0.000002630 -0.000014525 0.000022136 -0.000005174 0.000021758 0.000004523 -0.000015729 -0.000056610 -0.000002955 0.000022568 0.000000097 -0.000025069 0.000006818 -0.000001289 -0.000005375 0.000008734 0.000027912 -0.000005277 0.000002149 -0.000009653 -0.000031088 -0.000037151 0.000026668 0.000016174 0.000039493 -0.000050663 -0.000061731 -0.000095989 -0.000012583 0.000053054 0.000015973 0.000031492 0.000035890 0.000048241 0.000002023 -0.000006479 -0.000005281 -0.000000927 -0.000009416 -0.000006185 0.000001683 0.000003327 -0.000003350 0.000004055 0.000002404 0.000003213 -0.000002463 0.000004814 -0.000001755 0.000008223 -0.000005187 -0.000011992 0.000005798 -0.000000921 -0.000001732 -0.000000044 0.000006000 0.000006442 -0.000003694 0.000007513 0.000006789 0.000000506 0.000004946 0.000008772 0.000003930 -0.000006399 -0.000010224 -0.000002306 -0.000010340 -0.000001731 0.000002218 -0.000004171 -0.000003599 -0.000017959 -0.000018920 -0.000023716 0.000002300 -0.000002019 0.000012850 0.000001297 0.000001272 -0.000007545 268.27059999999983 AuxInfo=1/0/N:11,12,9,7,10,18,8,16,13,14,15,17,6,5,3,4,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s9;s8;s8;s3s5s10;s5;s1s14;s6s15;s4s6s14;s2s16;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000185189 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.27059999999983 0 1 AuxInfo=1/0/N:11,12,9,7,10,18,8,16,13,14,15,17,6,5,3,4,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s9;s8;s8;s3s5s10;s5;s1s14;s6s15;s4s6s14;s2s16;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10809.inp" -scrdir="/scratch/" chk=000185189-Freq.chk nprocshared=4 mem=7GB #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 000185189 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000164 0.000045 0.082353 0.027922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.5358571982 228 520 228 75 75 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 0 268.27059999999983 AuxInfo=1/0/N:11,12,9,7,10,18,8,16,13,14,15,17,6,5,3,4,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s9;s8;s8;s3s5s10;s5;s1s14;s6s15;s4s6s14;s2s16;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326302 0.000000 4.777049 6.436928 0.000000 5.303559 6.206163 3.472895 0.000000 3.519495 5.424173 2.330589 3.068347 0.000000 3.974258 4.117438 4.362708 2.388395 3.684936 0.000000 7.767348 9.952604 4.402407 6.925818 4.998361 8.378380 0.000000 8.743345 10.919591 5.414615 8.270187 6.301867 9.609276 1.552817 0.000000 6.402229 8.522476 2.942634 5.781631 3.739968 7.013646 1.544185 2.604502 0.000000 5.608354 7.700840 2.464517 4.545586 2.473462 5.886580 2.564519 3.968455 1.544641 0.000000 9.232340 11.262359 5.405026 8.397003 6.809603 9.750591 2.573431 1.547746 3.135750 4.586484 0.000000 10.050562 12.279196 6.820640 9.429773 7.508822 10.912481 2.544611 1.547598 3.949224 5.099882 2.543201 0.000000 4.487386 6.403044 1.260286 3.444172 1.407312 4.475051 3.924624 5.159695 2.556544 1.530875 5.501192 6.449176 0.000000 2.918021 4.364930 2.823147 2.492770 1.414327 2.329274 6.319839 7.571208 4.975029 3.801207 7.930462 8.840839 2.464483 0.000000 1.790624 2.988461 3.780862 3.549739 2.527022 2.298696 7.339324 8.483469 5.937671 4.913526 8.847442 9.800775 3.575179 1.379571 0.000000 2.782955 2.736678 4.631904 3.533797 3.716879 1.398874 8.556582 9.712125 7.133691 6.090463 9.943842 11.053472 4.664145 2.328797 1.470061 0.000000 4.105506 4.959663 3.305883 1.256549 2.556761 1.430980 7.080418 8.374868 5.788990 4.580683 8.568469 9.621630 3.256285 1.498557 2.326280 2.330165 0.000000 3.001764 1.807399 5.812471 4.849217 4.942593 2.540187 9.732592 10.819014 8.282362 7.318609 11.043237 12.188466 5.896499 3.612899 2.465446 1.370022 3.681623 0.000000 7.734036 9.992709 4.954753 7.208204 5.046395 8.611211 1.111106 2.176301 2.179424 2.746288 3.517454 2.703920 4.223383 6.440393 7.422436 8.714688 7.308456 9.871648 0.000000 8.363422 10.480183 4.614258 6.772242 5.292206 8.483128 1.111436 2.181395 2.180337 2.834715 2.814495 2.794572 4.187782 6.571838 7.719937 8.835495 7.122715 10.082973 1.778341 0.000000 8.368190 10.562023 5.545124 8.585021 6.322283 9.680059 2.166274 1.111710 2.805974 4.205263 2.166767 2.167245 5.274995 7.569469 8.332067 9.623024 8.527939 10.639182 2.513742 3.083926 0.000000 6.681024 8.644964 2.582497 5.633306 4.053570 6.898597 2.196311 2.915779 1.104430 2.156362 2.861190 4.344864 2.686310 5.095637 6.070035 7.122244 5.716768 8.273451 3.102728 2.512451 3.236412 0.000000 5.957459 8.123698 3.211377 6.282387 3.870105 7.170155 2.184033 2.801508 1.108999 2.180439 3.415325 4.210541 2.861075 5.051613 5.794912 7.076570 6.073249 8.107227 2.576801 3.097573 2.546596 1.773610 0.000000 6.405171 8.389227 2.918382 4.345300 2.996627 6.076235 2.742045 4.238437 2.176149 1.109626 4.767303 5.185165 2.136630 4.215329 5.477678 6.507372 4.678477 7.810917 2.965310 2.557826 4.726003 2.548538 3.091065 0.000000 5.455625 7.653203 3.333977 5.017291 2.557931 6.198380 2.862071 4.271686 2.195828 1.108752 5.189060 5.227606 2.188206 3.972053 4.973079 6.260385 4.935695 7.434286 2.593412 3.273439 4.371621 3.084737 2.512700 1.777863 0.000000 9.728251 11.714770 5.556018 8.257650 7.023425 9.822949 2.823447 2.196896 3.490820 4.745809 1.107633 2.833835 5.682152 8.121919 9.152685 10.167748 8.589226 11.334527 3.812022 2.610003 3.095765 3.089263 4.056126 4.670250 5.439240 0.000000 8.512988 10.450384 4.653612 7.823168 6.278709 9.014058 2.863392 2.213132 2.836576 4.298332 1.104483 3.518071 4.937976 7.284193 8.128099 9.171785 7.914157 10.225422 3.881524 3.217674 2.511296 2.291924 2.995330 4.611519 5.023844 1.787661 0.000000 10.062450 12.078998 6.382414 9.460424 7.824810 10.743386 3.535051 2.199245 4.150880 5.641220 1.106075 2.758217 6.528180 8.928972 9.782427 10.886625 9.599581 11.938924 4.354725 3.815673 2.533796 3.889511 4.260629 5.863646 6.188141 1.788008 1.784722 0.000000 9.964159 12.247475 7.148164 9.599646 7.495370 11.040601 2.784560 2.206537 4.214149 5.164272 3.516394 1.106511 6.594685 8.877367 9.807056 11.119526 9.744093 12.239087 2.477479 3.143188 2.523909 4.843392 4.393057 5.288007 5.055167 3.851073 4.384151 3.781743 0.000000 10.569617 12.765322 7.018748 9.380045 7.763392 11.055378 2.818343 2.196717 4.288500 5.294385 2.811222 1.107399 6.669965 9.081123 10.146043 11.330715 9.714516 12.529270 3.069327 2.611675 3.096333 4.566616 4.792142 5.145451 5.510620 2.650625 3.846809 3.113919 1.788873 0.000000 10.796630 13.010973 7.612739 10.386739 8.429857 11.799335 3.517135 2.204222 4.790166 6.061361 2.787668 1.105970 7.337500 9.735516 10.637168 11.895273 10.543990 12.989379 3.726514 3.815654 2.520605 5.080636 4.907305 6.210693 6.211953 3.189148 3.791519 2.542886 1.789539 1.787343 0.000000 3.781330 5.779766 3.228202 3.643705 1.022828 4.313066 5.000977 6.373558 3.958321 2.578844 7.090832 7.439051 2.096768 2.111300 3.042377 4.277593 3.216257 5.439293 4.825892 5.310869 6.380362 4.502627 4.081727 3.053154 2.233103 7.316280 6.692254 8.105428 7.279352 7.702923 8.400444 0.000000 4.899130 4.696169 5.102441 2.711974 4.616426 1.018511 9.171998 10.405643 7.829652 6.709413 10.465092 11.701401 5.316399 3.308987 3.290815 2.165326 2.158227 2.946129 9.448593 9.196677 10.532001 7.636017 8.050585 6.793836 7.077978 10.466934 9.719080 11.460171 11.868770 11.784298 12.592399 5.235929 0.000000 4.069259 2.476918 6.646627 5.368458 5.908219 2.980512 10.698980 11.788107 9.240601 8.271282 11.943254 13.169934 6.820389 4.531102 3.499602 2.203160 4.319736 1.092066 10.874894 11.000654 11.638445 9.165354 9.105118 8.698741 8.435228 12.193339 11.100176 12.838613 13.252106 13.476824 13.971738 6.424405 3.019035 0.000000 C12H16N2O2S2 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 0 268.27059999999983 AuxInfo=1/0/N:11,12,9,7,10,18,8,16,13,14,15,17,6,5,3,4,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s9;s8;s8;s3s5s10;s5;s1s14;s6s15;s4s6s14;s2s16;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7359923 0.1155311 0.1051478 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= 54380 LenC2= 8794 LenP2D= 27247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.13D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.29661882455 -1521.21120150053 0.085417324023 -1520.87266214377 0.338539356755 -1519.16111495347 1.711547190295 -1519.67326434290 -0.512149389424 -1521.81337231496 -2.140107972060 -1521.80316563309 0.010206681868 -1521.84197256106 -0.038806927972 -1521.85699006146 -0.015017500396 -1521.85881802534 -0.001827963878 -1521.85894347322 -0.000125447886 -1521.85900899781 -0.000065524589 -1521.85901893589 -0.000009938080 -1521.85902688372 -0.000007947824 -1521.85924745453 -0.000220570813 -1521.85924256249 0.000004892045 -1521.85924805132 -0.000005488836 -1521.85924794511 0.000000106207 -1521.85924809662 -0.000000151505 -1521.85924810366 -0.000000007039 -1521.85924810427 -0.000000000608 -1521.85924810430 -0.000000000031 -1521.85924810432 -0.000000000020 -1521.85924810 23 1.516153694447e+03 -6.514285968149e+03 2.010737168399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789277. 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= 26106 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= 1.15D-14 1.00D-09 XBig12= 9.29D+02 2.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 6.69D+02 3.61D+00. 102 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.67D+00 2.17D-01. 102 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 6.99D-03 8.58D-03. 68 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.85D-06 1.38D-04. 14 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.81D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 3.56D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.157 39.953 198.190 -20.721 1.578 121.083 566.356 214.528 528.536 -81.317 -13.394 228.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2087S 2017-10-11T00:21:33.000+02:00 -88.15982 -88.15805 -18.75202 -18.73298 -14.05535 -14.04014 -10.01540 -10.00279 -9.99234 -9.97616 -9.97045 -9.96550 -9.90708 -9.89560 -9.88772 -9.88545 -9.87554 -9.87239 -7.75873 -7.75692 -5.78285 -5.78126 -5.77769 -5.77585 -5.76706 -5.76524 -0.96611 -0.94765 -0.90336 -0.85641 -0.80933 -0.75004 -0.73192 -0.70387 -0.69633 -0.67407 -0.62985 -0.60475 -0.58482 -0.56142 -0.54602 -0.53370 -0.52515 -0.50565 -0.49238 -0.46142 -0.43466 -0.43273 -0.41446 -0.40860 -0.39772 -0.39412 -0.38174 -0.38107 -0.36300 -0.35908 -0.35489 -0.34661 -0.34502 -0.33975 -0.32870 -0.32021 -0.31288 -0.30319 -0.29847 -0.28786 -0.28531 -0.27149 -0.27016 -0.26713 -0.24475 -0.22862 -0.21655 -0.20238 -0.19812 -0.15905 -0.10773 -0.03138 -0.02552 0.00798 0.01217 0.01839 0.05275 0.06278 0.08821 0.09230 0.09770 0.11292 0.12054 0.12813 0.13209 0.13856 0.14699 0.15353 0.16075 0.16691 0.17122 0.17464 0.17835 0.18239 0.19023 0.19619 0.20183 0.20628 0.21366 0.21959 0.22636 0.23522 0.24408 0.25181 0.25656 0.25979 0.26333 0.27201 0.28341 0.28573 0.29500 0.29983 0.30642 0.32130 0.32753 0.32942 0.33923 0.34399 0.34591 0.35842 0.36745 0.37228 0.37470 0.38290 0.39544 0.40040 0.41231 0.41870 0.42481 0.43016 0.43903 0.44965 0.45649 0.45850 0.47583 0.47799 0.48036 0.50023 0.50866 0.51626 0.52575 0.53923 0.54244 0.55115 0.55870 0.57530 0.58485 0.59472 0.60407 0.63044 0.64388 0.65149 0.67057 0.70830 0.74440 0.76748 0.77854 0.79328 0.79760 0.81502 0.82187 0.83611 0.84447 0.85579 0.86693 0.89198 0.92117 0.94472 0.94909 0.95743 0.97119 0.97758 1.00504 1.00792 1.02414 1.02646 1.05808 1.05994 1.07023 1.09080 1.10652 1.13413 1.14409 1.16766 1.18026 1.19727 1.20511 1.23035 1.27050 1.31139 1.35033 1.39264 1.48038 1.53085 1.69590 1.73740 5.03392 5.05988 5.06090 5.07099 5.08556 5.16061 7.28347 7.45252 22.28794 22.44306 22.46271 22.51168 22.52286 22.58983 22.63328 22.64163 22.65165 22.67665 22.68813 22.72784 31.47263 31.52189 41.55245 41.57807 191.50768 191.71610 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.103474 0.132173 -0.220360 -0.210469 -0.474959 -0.456761 -0.361231 -0.025815 -0.379815 -0.555781 -0.713579 -0.713424 0.209306 0.340336 -0.398705 0.625857 0.082219 -0.662117 0.182956 0.188452 0.192311 0.254278 0.196811 0.246554 0.210750 0.204122 0.229687 0.208570 0.209954 0.206488 0.213140 0.309645 0.332907 0.293025 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 S O O N N C C C C C C C C C C C C 0.103474 0.132173 -0.220360 -0.210469 -0.165314 -0.123854 0.010177 0.166496 0.071273 -0.098477 -0.071200 -0.083842 0.209306 0.340336 -0.398705 0.625857 0.082219 -0.369092 0.00000 -1.26645223e+00 -8.71775750e-01 -9.97231516e-01 2.69157194e+02 3.99534802e+01 1.98190216e+02 -2.07207554e+01 1.57754789e+00 1.21082617e+02 -7.2558 -3.5910 -2.8125 -1.8101 0.0003 0.0006 0.0024 18.6013 30.1706 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 -5.2678 18.4786 30.1267 35.3792 64.0295 84.8893 94.8774 114.7143 119.9729 130.6903 172.7994 202.2276 219.5202 238.2330 243.8066 257.0899 304.3798 312.7833 341.4028 375.0880 387.9461 394.3463 414.8464 429.9518 442.8648 461.1795 495.0030 518.6005 555.3452 606.9226 631.2695 663.4048 684.4766 703.6754 737.5716 738.3944 764.5241 769.0580 821.4087 836.4069 883.9578 910.9950 933.5081 947.8270 952.6006 993.4240 1031.1927 1050.4688 1072.9336 1087.7248 1120.8073 1136.4823 1161.1522 1169.7102 1176.2885 1198.0760 1248.5151 1263.9880 1273.7668 1287.4895 1305.5131 1312.3539 1332.1987 1340.7803 1351.2842 1357.6979 1374.9672 1393.0459 1427.8681 1439.1642 1456.9860 1467.4044 1471.9211 1479.2147 1482.6685 1489.0500 1589.1767 1631.4487 1638.4163 1657.1435 2942.8052 2952.7532 2965.1478 2966.5130 2970.8464 2981.2694 2998.8949 3019.3290 3057.5348 3062.4367 3066.6497 3068.2614 3076.2256 3194.0064 3516.4178 3602.5856 4.7903 5.7897 3.4868 5.0295 4.9221 3.6355 2.4185 3.2925 3.8726 9.5431 4.9018 1.0995 3.1547 1.2617 3.6719 3.9617 5.4970 8.4091 3.8376 2.4854 7.7342 17.3486 5.3444 2.0881 4.5476 3.6891 1.3513 1.2280 3.6615 5.0213 3.5192 5.8807 8.1103 7.4117 1.3510 1.5768 4.5388 4.7024 2.9364 1.4913 6.3225 1.1891 2.8881 2.4780 1.3972 1.5819 4.6546 4.5158 2.4974 1.7908 2.9057 2.5846 1.2992 2.2259 1.8131 1.7012 1.2959 1.5225 2.9426 1.1451 2.3704 1.3637 1.4181 1.5331 2.5253 1.6015 1.2233 1.2169 1.8322 1.1021 1.0712 1.0447 1.0599 1.0760 1.0686 1.0505 11.6502 7.7242 9.0542 8.9352 1.0605 1.0816 1.0363 1.0582 1.0365 1.0689 1.0960 1.0977 1.0994 1.1000 1.0997 1.0989 1.0986 1.0938 1.0768 1.0807 0.0001 0.0012 0.0019 0.0037 0.0119 0.0154 0.0128 0.0255 0.0328 0.0960 0.0862 0.0265 0.0896 0.0422 0.1286 0.1543 0.3001 0.4847 0.2635 0.2060 0.6858 1.5895 0.5419 0.2274 0.5255 0.4623 0.1951 0.1946 0.6653 1.0898 0.8263 1.5249 2.2387 2.1623 0.4330 0.5065 1.5631 1.6386 1.1673 0.6147 2.9107 0.5814 1.4828 1.3116 0.7470 0.9198 2.9162 2.9360 1.6939 1.2484 2.1506 1.9668 1.0320 1.7944 1.4781 1.4387 1.1902 1.4332 2.8129 1.1183 2.3803 1.3838 1.4828 1.6238 2.7168 1.7394 1.3626 1.3914 2.2009 1.3449 1.3397 1.3254 1.3529 1.3871 1.3841 1.3724 17.3351 12.1129 14.3202 14.4568 5.4113 5.5561 5.3680 5.4865 5.3900 5.5975 5.8073 5.8959 6.0555 6.0780 6.0935 6.0952 6.1255 6.5746 7.8452 8.2643 0.1063 3.0588 0.5161 1.1317 2.4164 3.7638 0.5818 1.2410 2.4297 0.7570 1.3721 0.4020 7.1860 0.3896 1.2823 1.9859 9.3866 4.5548 0.6911 1.8132 2.0617 0.7604 2.9813 0.2541 7.2455 6.2643 49.6693 104.2328 30.8778 5.5670 7.4275 8.0760 17.1841 7.9902 12.1327 74.2088 44.3069 12.2563 0.4994 5.8186 0.4138 4.3655 0.7545 8.4049 0.7534 0.7282 2.1496 29.5985 3.3171 9.9543 26.3023 7.3830 6.3341 79.6887 25.7987 31.0446 39.5051 18.5190 99.0481 2.1910 41.9215 33.5022 3.6862 3.3755 13.8073 8.7811 17.3122 16.6593 332.0044 17.8534 0.7310 2.5811 4.5057 12.3348 5.2538 24.8310 51.2217 81.2222 47.2737 414.0310 21.5346 24.3035 38.5930 23.3839 26.8890 31.0662 36.5103 8.6954 10.9481 9.0660 92.9213 82.0677 46.2803 9.0375 18.3275 64.7637 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.12 0.02 0.04 0.12 -0.07 0.08 -0.06 -0.05 0.02 -0.11 0.09 -0.10 0.00 0.13 -0.05 -0.06 0.01 -0.06 -0.02 0.03 0.03 -0.06 -0.09 -0.03 -0.04 -0.01 -0.02 0.00 0.13 0.03 -0.08 -0.26 0.04 -0.04 -0.04 0.01 -0.02 0.06 0.00 -0.01 0.08 -0.05 0.03 0.03 -0.01 0.00 -0.01 -0.02 -0.07 0.06 -0.08 0.04 -0.05 0.02 -0.01 0.16 -0.02 0.01 0.04 0.16 -0.10 -0.09 -0.16 -0.06 -0.12 0.04 -0.07 -0.02 -0.15 0.03 0.16 0.18 0.02 0.25 -0.05 -0.05 -0.26 0.17 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