Gaussian 09 GINC-KIMIK2025 CBGUSER 000191731 EM64L-G09RevD.01 19-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 204.22509999999988 0 1 AuxInfo=1/0/N:12,8,10,6,11,7,9,5,13,3,4,2,1/CRV:9.3,11.1/rA:31SSOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s7;s8;s10;s9;s3s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25320.inp" -scrdir="/scratch/" chk=000191731.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 000191731 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 32 16 16 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 31.9720718 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 5 29 9 30 13 31 13 6 7 14 8 15 16 9 17 18 10 19 20 12 21 11 22 23 13 24 25 26 27 28 1.842 1.3588 1.84 1.3486 1.3857 0.9971 1.2054 1.5265 1.5288 1.12 1.5349 1.1099 1.1109 1.5277 1.1126 1.1105 1.5335 1.1087 1.1104 1.5168 1.1213 1.5357 1.1083 1.1108 1.499 1.1132 1.1118 1.0961 1.0996 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 13 1 1 1 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 2 2 2 7 7 12 8 8 8 11 11 22 10 10 10 13 13 24 9 9 9 26 26 27 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 29 30 31 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 12 21 12 21 21 11 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 4 11 11 100.4937 99.9809 112.5764 110.3014 108.1052 105.4879 111.8419 110.2453 110.6465 112.7573 110.4194 109.3647 110.4087 108.8933 104.6668 113.3283 110.0229 109.5846 108.9161 110.1249 104.4914 112.5509 109.5375 110.89 109.3465 109.549 104.6613 109.7784 109.1812 104.537 112.3872 110.764 109.8908 112.9564 110.1827 109.3198 108.8558 109.4991 105.774 110.7822 110.2001 110.1519 110.4562 108.8065 106.3385 113.081 111.0638 111.7201 106.9043 107.2448 106.4626 119.2272 110.0531 130.7161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 31 31 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 7 7 7 21 21 21 8 8 8 22 22 22 23 23 23 10 10 24 24 25 25 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 9 9 9 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 6 7 14 7 12 21 4 11 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 2 12 21 2 12 21 2 12 21 11 22 23 11 22 23 11 22 23 26 27 28 26 27 28 26 27 28 13 24 25 13 24 25 13 24 25 3 4 3 4 3 4 -21.297 101.2713 -140.3339 70.3728 -53.2431 -170.7816 1.2421 -179.3801 -67.1738 56.8596 171.5186 172.4782 -63.4884 51.1706 48.9246 172.9579 -72.383 68.982 -53.2206 -167.5727 -169.396 68.4013 -45.9508 -46.0689 -168.2715 77.3764 158.1621 -79.9689 35.0489 34.1229 155.9919 -88.9904 -80.2628 41.6062 156.6239 67.6294 -170.6528 -47.3067 -169.554 -47.8363 75.5098 -55.5188 66.1989 -170.455 -66.0354 55.9462 171.7812 171.9874 -66.031 49.804 57.8245 179.8061 -64.359 67.7921 -172.0203 -53.3146 -54.2652 65.9224 -175.3719 -178.0984 -57.9108 60.7949 -63.9458 58.5981 175.619 173.3301 -64.1261 52.8948 58.1371 -179.3191 -62.2981 109.6727 -71.0437 -12.722 166.5615 -129.0948 50.1887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 7503 NPrTT= 35836 LenC2= 6706 LenP2D= 21252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.07D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00135 0.00206 0.00286 0.00360 0.00372 0.00416 0.00435 0.00534 0.00557 0.01949 0.03264 0.03404 0.03431 0.03685 0.03976 0.04079 0.04207 0.04464 0.04608 0.04665 0.04761 0.04790 0.04820 0.04940 0.05400 0.05653 0.05721 0.07380 0.07553 0.08405 0.08559 0.08715 0.08833 0.09373 0.11915 0.12376 0.12453 0.12520 0.13047 0.15543 0.15849 0.15924 0.16025 0.16280 0.16502 0.16814 0.17489 0.19078 0.20005 0.20265 0.20924 0.21314 0.22376 0.22712 0.23387 0.23686 0.24974 0.25510 0.25734 0.26801 0.28619 0.29059 0.29649 0.29828 0.30622 0.30874 0.31443 0.31620 0.32070 0.32355 0.32375 0.32465 0.32498 0.32537 0.32610 0.32720 0.32771 0.32839 0.33170 0.33759 0.33921 0.34196 0.34287 0.47847 0.48457 0.93839 RFO step: Lambda=-3.56588034D-09. 1 2 0.00060823 0.00000018 0.00000009 0.00000001 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 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 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 3.62651 2.62318 3.62364 2.62282 2.65917 1.88355 2.36258 2.91707 2.91508 2.09183 2.91767 2.09565 2.10057 2.91434 2.09947 2.09940 2.92441 2.09521 2.09255 2.90519 2.08907 2.93799 2.09401 2.09019 2.86447 2.08118 2.09146 2.09168 2.09272 2.08424 1.65741 1.66306 1.90036 1.94138 1.93291 1.78513 1.96188 1.92823 1.90631 1.99391 1.89676 1.87996 1.92878 1.90073 1.85831 2.01368 1.90260 1.89321 1.89030 1.90033 1.85759 1.99081 1.89861 1.90580 1.89367 1.91848 1.85116 1.94225 1.93137 1.78201 1.96558 1.90605 1.92802 1.99425 1.91942 1.90337 1.88397 1.88872 1.86996 1.94446 1.95250 1.89827 1.91033 1.87426 1.88122 1.94073 1.92451 1.93751 1.88134 1.88681 1.89113 2.12246 1.95294 2.20777 -1.00326 1.19178 -3.06189 1.20659 -0.99279 -3.04502 -0.00075 -3.13500 -1.12727 1.03532 3.04198 2.97705 -1.14355 0.86311 0.84274 3.00532 -1.27120 1.08659 -1.04411 -3.06002 -3.01308 1.13940 -0.87650 -0.86641 -2.99712 1.27016 3.11947 -1.04733 0.96560 0.97416 3.09055 -1.17970 -1.06132 1.05507 3.06800 1.09605 -3.00679 -0.85804 -3.04985 -0.86951 1.27925 -1.03672 1.14362 -2.99080 -1.10215 1.01946 3.06522 3.06191 -1.09967 0.94610 1.04484 -3.11674 -1.07098 1.16446 -3.03289 -0.93689 -1.02180 1.06403 -3.12315 3.12494 -1.07241 1.02359 -1.07186 1.07277 -3.13443 3.07032 -1.06824 1.00775 1.05204 -3.08652 -1.01053 2.16077 -0.97305 -0.00783 3.14154 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-0.00036 -0.00038 -0.00044 -0.00046 0.00005 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00005 0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00006 -0.00002 -0.00002 0.00002 0.00004 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00014 -0.00014 -0.00015 0.00003 0.00005 -0.00021 -0.00020 -0.00023 -0.00021 -0.00020 -0.00023 -0.00021 -0.00020 -0.00023 0.00020 0.00018 0.00017 0.00020 0.00018 0.00016 0.00015 0.00014 0.00012 -0.00048 -0.00046 -0.00047 -0.00046 -0.00043 -0.00044 -0.00047 -0.00044 -0.00046 -0.00018 -0.00016 -0.00017 -0.00015 -0.00014 -0.00014 -0.00015 -0.00014 -0.00015 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00036 0.00032 0.00036 0.00034 0.00031 0.00035 0.00035 0.00031 0.00036 -0.00083 -0.00081 -0.00078 -0.00075 -0.00088 -0.00085 3.62655 2.62319 3.62366 2.62283 2.65919 1.88355 2.36258 2.91707 2.91506 2.09183 2.91769 2.09565 2.10057 2.91434 2.09946 2.09940 2.92441 2.09521 2.09255 2.90522 2.08906 2.93802 2.09402 2.09019 2.86448 2.08117 2.09145 2.09168 2.09272 2.08424 1.65744 1.66303 1.90035 1.94136 1.93291 1.78516 1.96189 1.92818 1.90633 1.99388 1.89673 1.87996 1.92882 1.90075 1.85830 2.01366 1.90263 1.89321 1.89030 1.90032 1.85759 1.99084 1.89860 1.90578 1.89368 1.91847 1.85117 1.94225 1.93139 1.78201 1.96557 1.90605 1.92803 1.99426 1.91941 1.90337 1.88398 1.88870 1.86996 1.94440 1.95248 1.89825 1.91035 1.87430 1.88127 1.94072 1.92452 1.93751 1.88135 1.88681 1.89113 2.12247 1.95295 2.20774 -1.00326 1.19180 -3.06183 1.20646 -0.99293 -3.04517 -0.00073 -3.13495 -1.12747 1.03512 3.04176 2.97684 -1.14375 0.86289 0.84253 3.00512 -1.27143 1.08680 -1.04393 -3.05985 -3.01288 1.13958 -0.87634 -0.86626 -2.99698 1.27028 3.11898 -1.04778 0.96513 0.97370 3.09012 -1.18015 -1.06179 1.05463 3.06755 1.09588 -3.00696 -0.85821 -3.05000 -0.86965 1.27911 -1.03687 1.14348 -2.99095 -1.10216 1.01947 3.06523 3.06189 -1.09967 0.94609 1.04481 -3.11675 -1.07099 1.16450 -3.03285 -0.93684 -1.02178 1.06406 -3.12312 3.12498 -1.07237 1.02364 -1.07150 1.07309 -3.13406 3.07066 -1.06793 1.00810 1.05239 -3.08620 -1.01017 2.15993 -0.97386 -0.00861 3.14078 -2.04635 1.10305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003532 0.000608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.878760e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 5 29 9 30 13 31 13 6 7 14 8 15 16 9 17 18 10 19 20 12 21 11 22 23 13 24 25 26 27 28 1.9191 1.3881 1.9175 1.3879 1.4072 0.9967 1.2502 1.5436 1.5426 1.1069 1.544 1.109 1.1116 1.5422 1.111 1.111 1.5475 1.1087 1.1073 1.5374 1.1055 1.5547 1.1081 1.1061 1.5158 1.1013 1.1068 1.1069 1.1074 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 13 1 1 1 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 2 2 2 7 7 12 8 8 8 11 11 22 10 10 10 13 13 24 9 9 9 26 26 27 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 29 30 31 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 12 21 12 21 21 11 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 4 11 11 94.9626 95.2862 108.8825 111.2326 110.7476 102.2804 112.4072 110.4793 109.2236 114.2425 108.6761 107.7135 110.5112 108.9037 106.4736 115.3755 109.011 108.4732 108.306 108.8811 106.4322 114.065 108.7826 109.1944 108.4994 109.9207 106.0639 111.2826 110.6595 102.1018 112.6194 109.2089 110.4677 114.262 109.9745 109.0553 107.9435 108.2155 107.1409 111.4093 111.8699 108.7629 109.4539 107.3874 107.786 111.1958 110.2664 111.0111 107.7929 108.106 108.3536 121.6078 111.895 126.4957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 30 31 31 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 7 7 7 21 21 21 8 8 8 22 22 22 23 23 23 10 10 24 24 25 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 5 5 5 9 9 9 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 6 7 14 7 12 21 4 11 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 2 12 21 2 12 21 2 12 21 11 22 23 11 22 23 11 22 23 26 27 28 26 27 28 26 27 28 13 24 25 13 24 25 13 24 25 3 4 3 4 3 -57.4828 68.2841 -175.4336 69.1328 -56.8826 -174.4669 -0.0432 -179.6226 -64.5876 59.3196 174.2929 170.5724 -65.5205 49.4528 48.2852 172.1924 -72.8343 62.2572 -59.8231 -175.3261 -172.6367 65.283 -50.22 -49.6418 -171.7221 72.7749 178.7324 -60.0075 55.325 55.8154 177.0755 -67.5919 -60.8091 60.451 175.7836 62.7993 -172.2767 -49.1618 -174.7434 -49.8193 73.2955 -59.3994 65.5246 -171.3605 -63.1483 58.4107 175.6243 175.4348 -63.0063 54.2073 59.8649 -178.5762 -61.3625 66.7189 -173.7716 -53.6796 -58.545 60.9645 -178.9435 179.0458 -61.4447 58.6473 -61.4129 61.4651 -179.5893 175.9165 -61.2054 57.7401 60.2774 -176.8445 -57.899 123.8027 -55.7517 -0.4486 179.997 -117.1971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.22509999999988 AuxInfo=1/0/N:12,8,10,6,11,7,9,5,13,3,4,2,1/CRV:9.3,11.1/rA:31SSOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s7;s8;s10;s9;s3s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.308595 0.000000 3.152303 7.267796 0.000000 4.880027 8.623743 2.237012 0.000000 1.841979 3.273044 4.136927 5.531404 0.000000 2.770263 4.522356 3.735474 4.805367 1.526529 0.000000 2.735058 2.760778 5.201053 6.844579 1.528848 2.530664 0.000000 3.271821 5.422579 3.416170 3.780521 2.549317 1.534918 3.902708 0.000000 3.255031 1.839968 6.202815 7.903314 2.553676 3.896536 1.527749 5.083072 0.000000 4.401727 6.869784 3.370427 3.170812 3.879699 2.552093 5.070793 1.533547 6.397702 0.000000 4.341675 7.549828 2.364670 2.461184 4.317080 3.128170 5.378528 2.558757 6.724893 1.535700 0.000000 4.498943 2.742301 7.292871 9.144690 3.895168 5.060364 2.529818 6.396587 1.516833 7.598020 7.808793 0.000000 4.058439 7.810929 1.385679 1.205402 4.607110 3.816057 5.817991 3.053804 6.961385 2.497811 1.499025 8.131785 0.000000 2.397718 2.775120 4.800234 5.902957 1.119992 2.183557 2.190725 2.728072 2.724125 4.230775 4.942646 4.198292 5.139708 0.000000 2.935757 5.250496 3.300045 4.623553 2.178159 1.109889 2.817993 2.185397 4.280287 2.636131 2.673676 5.242916 3.491393 3.106709 0.000000 3.753064 4.485666 4.768245 5.674322 2.165416 1.110910 2.704987 2.166650 4.088899 2.961615 3.772170 5.111252 4.706400 2.597221 1.757940 0.000000 2.850930 3.741033 4.945696 6.800235 2.177178 2.854685 1.112607 4.298210 2.161942 5.237472 5.241419 2.678608 5.694265 3.106176 2.692315 3.136468 0.000000 3.722366 2.907623 5.888252 7.364874 2.169998 2.671529 1.110534 4.095996 2.175960 5.159316 5.639437 2.839345 6.318774 2.643009 3.014287 2.369924 1.757713 0.000000 3.961106 5.275409 4.448396 4.529607 2.965115 2.173330 4.274827 1.108687 5.317826 2.169667 3.503214 6.676484 3.991475 2.741711 3.068558 2.384577 4.887556 4.309157 0.000000 2.756366 5.504150 2.880206 3.266203 2.650293 2.191919 4.148807 1.110423 5.123974 2.173574 2.790891 6.518615 2.693842 2.732230 2.737327 3.070761 4.529528 4.596774 1.756538 0.000000 2.766663 2.382955 5.863843 7.619032 2.734665 4.216662 2.192241 5.216056 1.121287 6.559907 6.763744 2.171495 6.756292 2.865265 4.565211 4.662523 2.623056 3.109137 5.530238 5.016226 0.000000 5.111678 7.075111 4.278259 4.150286 4.266020 2.777219 5.236504 2.180094 6.650659 1.108276 2.164894 7.738548 3.445046 4.644177 2.803381 2.774679 5.390648 5.095620 2.550542 3.096226 6.984716 0.000000 5.109960 7.549123 3.855773 2.967647 4.699883 3.499704 6.002110 2.170860 7.243711 1.110751 2.175061 8.521592 2.730696 4.859356 3.716217 3.873880 6.253339 6.102903 2.433698 2.531618 7.343805 1.769557 0.000000 3.980315 7.144910 2.391313 3.305845 3.916833 2.784227 4.728551 2.808842 6.121423 2.185920 1.113215 7.062210 2.157021 4.742811 1.987776 3.420399 4.416798 4.991811 3.845777 3.133510 6.216332 2.534890 3.102166 0.000000 5.430670 8.582259 3.157637 2.774963 5.372253 4.093167 6.354120 3.515260 7.748730 2.184238 1.111798 8.769295 2.134880 6.002322 3.564853 4.575029 6.152270 6.525538 4.336934 3.823944 7.829776 2.460262 2.532069 1.780922 0.000000 5.191172 3.036473 7.812225 9.593435 4.260038 5.198462 2.782319 6.610878 2.192230 7.733265 8.026988 1.096121 8.535893 4.571104 5.371848 5.019894 2.939439 2.650873 6.824848 6.906082 3.110247 7.717041 8.686412 7.249896 8.923836 0.000000 4.483072 3.733377 7.055496 9.056520 4.195002 5.275043 2.843457 6.652481 2.169994 7.735376 7.729530 1.099617 8.007985 4.721581 5.235984 5.444679 2.546784 3.303369 7.095820 6.730476 2.505088 7.905898 8.709240 6.890967 8.652125 1.763969 0.000000 5.184285 2.887058 8.124555 9.967962 4.722397 5.999232 3.492158 7.251638 2.178329 8.529653 8.776059 1.099817 9.006254 4.848698 6.257376 6.066461 3.729098 3.814123 7.459439 7.290472 2.533565 8.714557 9.406362 8.069318 9.766492 1.768008 1.761875 0.000000 1.358772 5.446389 1.985587 3.977636 2.480083 2.670213 3.351502 3.068059 4.244675 3.760098 3.297184 5.321369 3.011111 3.297738 2.374082 3.737767 3.120984 4.192239 4.031678 2.641633 3.913891 4.493047 4.538050 2.845310 4.323438 5.893436 5.123166 6.139156 0.000000 5.208654 1.348640 7.970403 9.300790 3.845780 4.797495 3.042989 5.839527 2.462617 7.167783 7.922777 2.855658 8.413927 3.494564 5.479008 4.453074 3.959521 2.691315 5.628765 6.157067 3.366765 7.164814 7.901698 7.453167 8.876944 2.630830 3.914414 3.094608 6.171161 0.000000 3.401694 7.649054 0.997080 2.360788 4.697170 4.524143 5.782202 4.120087 6.605282 4.183547 3.260819 7.713251 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74097 1.22748 0.97596 1.00996 1.05793 0.86673 1.79953 1.79720 1.80230 0.21037 0.21180 0.21088 0.72098 0.67734 0.74407 0.65283 0.59730 0.76480 0.74099 1.22744 0.97635 1.00977 1.06388 0.86837 1.80737 1.79443 1.79651 0.21011 0.21190 0.21127 0.80905 0.64665 0.67794 0.88409 0.47794 0.58702 1.13232 0.85943 0.94958 0.87611 1.20899 1.09690 1.15817 0.44309 0.32339 0.39009 1.13246 0.85921 0.97636 0.82410 1.08701 1.20359 1.12013 0.28553 0.41752 0.28554 1.17436 0.81404 0.71078 0.73642 0.88246 0.84013 0.88387 0.07164 0.12822 0.19190 1.17429 0.81417 0.72299 0.60878 0.87705 0.90581 0.87966 0.08572 0.19825 0.13806 1.17433 0.81410 0.72496 0.58245 0.86276 0.91792 0.87246 0.00801 0.27532 0.11580 1.17426 0.81421 0.72069 0.62868 0.85539 0.92049 0.89317 0.05398 0.18329 0.13989 1.17436 0.81409 0.71187 0.72410 0.87726 0.83024 0.89788 0.09988 0.13003 0.20622 1.17429 0.81424 0.72407 0.63425 0.88872 0.85417 0.91682 0.12055 0.11353 0.18802 1.17422 0.81422 0.72672 0.64194 0.93492 0.89097 0.87098 0.18978 0.10022 0.12282 1.17423 0.81429 0.72613 0.66459 0.90027 0.91394 0.90508 0.19695 0.20303 0.17684 1.17464 0.81390 0.81434 0.21262 0.78297 0.78716 0.88148 0.11520 0.10193 0.12108 0.50287 0.20568 0.51493 0.27925 0.51314 0.26880 0.50939 0.26545 0.51194 0.27549 0.51387 0.26733 0.51056 0.25690 0.50232 0.19568 0.51369 0.27263 0.51104 0.25355 0.50741 0.26357 0.50490 0.25560 0.51356 0.27356 0.51264 0.26424 0.51022 0.24302 0.48980 0.37432 0.51054 0.40379 0.46799 0.14847 0.0765 0.1431 -4.0553 4.0586 -106.9413 -90.9166 -98.0122 -0.8117 2.3283 -3.5478 -8.3179 7.7068 0.6112 -0.8117 2.3283 -3.5478 83.7283 7.3069 -36.1305 54.2067 -4.0262 -76.7279 50.3995 0.3442 -4.1987 -0.1238 -5620.4724 -738.6687 -499.6062 62.3189 -18.9956 -7.1218 24.5707 -6.4820 42.0863 -923.1604 -992.9281 -198.1840 -38.6649 38.2079 8.8422 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 0 204.22509999999988 AuxInfo=1/0/N:12,8,10,6,11,7,9,5,13,3,4,2,1/CRV:9.3,11.1/rA:31SSOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s7;s8;s10;s9;s3s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.293010 0.000000 4.411877 8.184588 0.000000 5.311239 8.874917 2.321047 0.000000 1.919065 3.356231 4.857702 5.658269 0.000000 2.865541 4.675113 3.976350 4.665223 1.543646 0.000000 2.856541 2.863939 5.785460 6.947131 1.542595 2.564727 0.000000 3.357408 5.563814 3.740189 3.626314 2.593040 1.543963 3.952920 0.000000 3.338824 1.917548 7.026404 8.157661 2.607106 3.964501 1.542200 5.182269 0.000000 4.738045 6.958760 3.564363 3.075586 3.980452 2.593700 5.154299 1.547530 6.522380 0.000000 5.039999 7.837989 2.422527 2.472855 4.596148 3.181354 5.602779 2.605623 7.046619 1.554717 0.000000 4.649428 2.849672 8.007506 9.381395 3.960544 5.125986 2.562344 6.492348 1.537360 7.713530 8.096710 0.000000 4.777110 8.253458 1.407170 1.250222 4.929939 3.817071 6.067959 3.099320 7.374318 2.536795 1.515812 8.493156 0.000000 2.410768 2.834169 5.640783 6.073652 1.106946 2.191766 2.174715 2.773630 2.782499 4.250459 5.164964 4.258927 5.514149 0.000000 3.018824 5.381468 3.243757 4.426142 2.170022 1.108970 2.842524 2.193973 4.309737 2.828099 2.825138 5.281749 3.384157 3.092526 0.000000 3.838046 4.668239 4.793871 5.414102 2.159299 1.111573 2.700363 2.175192 4.130694 2.842526 3.563149 5.132542 4.529106 2.587932 1.778913 0.000000 3.017883 3.840820 5.381690 6.874469 2.174957 2.846223 1.110989 4.317781 2.165406 5.356781 5.492341 2.712446 5.888758 3.084954 2.674138 3.078657 0.000000 3.837726 3.022163 6.281195 7.346247 2.167916 2.718094 1.110955 4.130367 2.172895 5.151642 5.701145 2.845661 6.421241 2.579527 3.095836 2.380414 1.779554 0.000000 3.771634 5.236119 4.804448 4.384237 2.833887 2.171515 4.199965 1.108738 5.250493 2.170940 3.539501 6.632519 4.062396 2.566901 3.098440 2.496285 4.806471 4.272103 0.000000 2.863408 5.830044 3.298675 3.092653 2.803728 2.175820 4.280611 1.107329 5.361021 2.188323 2.860699 6.733047 2.767377 3.010289 2.572681 3.088300 4.563470 4.710619 1.770573 0.000000 2.810015 2.405815 6.857869 7.988185 2.778298 4.259581 2.173098 5.318099 1.105491 6.740237 7.196513 2.184988 7.295596 2.957274 4.539846 4.681295 2.579496 3.081688 5.433143 5.265935 0.000000 5.406550 7.004070 4.423228 4.084783 4.289546 2.839933 5.255262 2.189593 6.663902 1.108104 2.169458 7.754263 3.474247 4.510009 3.151246 2.637930 5.505805 5.015010 2.526803 3.105097 7.052207 0.000000 5.337562 7.611514 4.032719 2.835712 4.765376 3.530188 6.062313 2.176221 7.343484 1.106082 2.171557 8.617850 2.765179 4.863322 3.851699 3.815476 6.338788 6.094224 2.454045 2.521717 7.490593 1.781508 0.000000 4.868209 7.533654 2.422150 3.327572 4.306717 2.900849 5.055241 2.902048 6.548636 2.214871 1.101313 7.446049 2.150012 5.051215 2.245200 3.197374 4.786537 5.119187 3.914198 3.259412 6.766259 2.537163 3.103585 0.000000 6.145847 8.818458 3.115105 2.806921 5.640367 4.171761 6.594505 3.539878 8.068806 2.179216 1.106755 9.074183 2.127264 6.167946 3.828908 4.377394 6.469589 6.590934 4.338327 3.854046 8.268650 2.470244 2.474565 1.783941 0.000000 5.354154 3.107102 8.393078 9.735416 4.307159 5.262758 2.821834 6.679552 2.195251 7.782151 8.210396 1.106870 8.791631 4.572173 5.452354 5.032809 3.024757 2.657355 6.775742 7.088272 3.110723 7.664742 8.721544 7.517368 9.116312 0.000000 4.670739 3.840757 7.674833 9.271750 4.226627 5.270101 2.826819 6.695391 2.183873 7.837727 8.007400 1.107420 8.324648 4.762245 5.193108 5.371592 2.520122 3.248870 7.007761 6.865976 2.539279 7.935924 8.790442 7.267787 8.977808 1.789044 0.000000 5.274986 2.983241 8.923209 10.250052 4.785142 6.071116 3.521084 7.358008 2.189944 8.653132 9.091649 1.102933 9.419954 4.926957 6.286225 6.113413 3.745898 3.835804 7.414945 7.532718 2.530342 8.722838 9.509782 8.482139 10.091138 1.788970 1.792216 0.000000 1.388127 5.172336 3.594051 5.051154 2.463857 2.931567 3.033573 3.651938 3.795029 4.737384 4.616486 4.804040 4.304354 3.352346 2.553220 3.902777 2.681705 3.982451 4.383976 3.216601 3.382361 5.403887 5.477031 4.231364 5.696987 5.464945 4.523079 5.563594 0.000000 5.188406 1.387938 8.620245 9.355997 3.832285 4.853032 3.057323 5.869974 2.468555 7.088174 7.984961 2.916119 8.632253 3.423735 5.548565 4.527056 3.998162 2.706750 5.532865 6.364953 3.352285 6.918314 7.813726 7.596477 8.878120 2.645430 3.960481 3.195209 5.869666 0.000000 4.619123 8.657136 0.996729 2.388085 5.406145 4.714917 6.380489 4.380744 7.495788 4.319015 3.284419 8.502696 1.970131 6.141730 4.047510 5.622241 5.974155 6.988870 5.381783 3.726619 7.189291 5.263985 4.624891 3.409489 3.904117 8.988399 8.139236 9.353910 3.841412 9.217550 0.000000 1.1984933 0.2185932 0.2091402 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= 174 174 174 175 175 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 35836 LenC2= 6628 LenP2D= 20878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.88D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1299.16350943438 -1299.18606747962 -0.022558045234 -1299.40570335688 -0.219635877263 -1299.26472174064 0.140981616238 -1299.48587821422 -0.221156473575 -1299.49436487088 -0.008486656664 -1299.49473339478 -0.000368523897 -1299.49474100611 -0.000007611327 -1299.49463849906 0.000102507046 -1299.49463856023 -0.000000061174 -1299.49463875335 -0.000000193117 -1299.49463882382 -0.000000070465 -1299.49463882815 -0.000000004337 -1299.49463882835 -0.000000000196 -1299.49463882841 -0.000000000059 -1299.49463882841 -0.000000000003 -1299.49463883 16 1.295482919765e+03 -5.164906126838e+03 1.520744141454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01146324e-02 5.63091531e-02 -1.59548467e+00 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 16 16 8 8 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 -0.007706870 -0.019123356 0.030805760 -0.004189885 0.014167648 0.037735004 -0.017778365 -0.023049181 -0.003279827 0.053080825 0.020663662 0.041236044 -0.004120335 0.010936302 -0.008395230 0.001666051 0.008017809 -0.004089974 0.001106140 -0.002100807 -0.010911696 0.001687810 0.005043221 0.005898329 0.001903201 -0.009951716 -0.004976905 0.005859044 0.014717258 0.001281595 0.004379321 -0.000070586 -0.017514999 -0.008216463 -0.014485960 -0.002653752 -0.032386781 -0.015387374 -0.033143585 0.001032550 -0.005228973 -0.007468294 -0.002987996 -0.002162444 0.002219274 -0.000988133 0.000323646 0.001505869 0.002122430 0.000183670 0.003697640 -0.003226480 0.002299552 0.002158979 -0.000158751 -0.000141414 -0.001619757 -0.001415054 -0.001344728 -0.002644735 -0.000751816 0.006956319 -0.007185192 -0.000664212 -0.001014684 -0.000537750 -0.000177233 -0.002338715 -0.001313633 0.005558226 0.001449071 0.006050672 -0.001809265 0.000751418 0.004199047 0.000433561 0.006332593 -0.004409382 0.003242784 -0.004418373 -0.002341880 -0.001998719 0.000764440 0.002641133 0.007674706 -0.000407742 -0.009366594 -0.003827847 0.004606903 -0.016984873 0.002657559 0.004012541 -0.000591286 0.053080825 0.012107381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.51397183158 -1299.51405014617 -0.000078314590 -1299.51405028280 -0.000000136629 -1299.51426037355 -0.000210090751 -1299.51425302067 0.000007352888 -1299.51426113147 -0.000008110804 -1299.51426138316 -0.000000251692 -1299.51426141038 -0.000000027219 -1299.51426141074 -0.000000000358 -1299.51426141081 -0.000000000075 -1299.51426141081 0.000000000005 -1299.51426141 11 1.294764015808e+03 -5.089675360250e+03 1.483555843086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.074306 -88.073585 -18.814015 -18.768369 -10.039782 -9.939385 -9.938474 -9.919075 -9.912169 -9.907126 -9.904649 -9.896343 -9.894618 -7.676306 -7.675568 -5.699569 -5.698872 -5.694766 -5.694078 -5.685085 -5.684260 -1.017748 -0.937668 -0.766127 -0.740545 -0.718763 -0.671443 -0.644603 -0.636849 -0.615301 -0.567605 -0.535830 -0.519031 -0.510554 -0.451292 -0.436303 -0.424081 -0.413200 -0.409353 -0.402376 -0.389958 -0.374899 -0.365417 -0.362799 -0.355782 -0.348881 -0.345446 -0.332809 -0.323286 -0.317237 -0.307514 -0.296954 -0.289879 -0.283960 -0.277579 -0.273583 -0.270341 -0.234704 -0.202614 -0.199820 -0.054328 -0.003359 0.001462 0.017000 0.030151 0.037222 0.083988 0.090547 0.092268 0.101338 0.113389 0.115713 0.118817 0.134467 0.136196 0.139961 0.152459 0.158177 0.160255 0.170015 0.178564 0.184688 0.187457 0.192248 0.202782 0.204070 0.212144 0.222872 0.231196 0.238282 0.250032 0.265260 0.272565 0.284483 0.293812 0.305720 0.318607 0.333784 0.338346 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2.881054 3.006884 2.896715 2.880726 3.053945 2.872831 2.730755 2.904740 2.941571 2.628559 2.704126 2.726252 2.836539 2.705092 2.747457 2.733279 2.737318 2.648008 2.706829 2.732444 2.743283 2.816960 2.813666 3.013509 4.716989 5.194653 13.844037 13.877873 13.874828 13.902912 13.897443 13.841087 29.684360 29.675765 57.406063 57.415757 57.414350 57.409727 57.400130 57.389106 57.383352 57.378488 57.370562 105.853545 105.842777 495.116830 495.146110 1.294764015808D+03 PT3113.400S 2017-10-19T21:57:11.000+02:00 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 S S O O 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 -0.068403 -0.001094 -0.438077 -0.191443 -0.433810 -0.404777 -0.348107 -0.384052 -0.465952 -0.428664 -0.466788 -0.675354 0.194672 0.291446 0.205825 0.218055 0.225151 0.212572 0.218804 0.232535 0.302005 0.213687 0.235408 0.229015 0.239497 0.212877 0.223124 0.246760 0.135876 0.085669 0.383543 0.00000 -9.93939 -9.93847 -9.91908 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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0.14250 1.17445 0.81409 0.71246 0.72935 0.86045 0.79222 0.91147 0.08893 0.14323 0.20232 1.17431 0.81425 0.72375 0.64261 0.88083 0.85872 0.90975 0.11389 0.13414 0.16024 1.17424 0.81423 0.72826 0.64206 0.92220 0.88831 0.87722 0.17875 0.10658 0.14130 1.17427 0.81431 0.72567 0.67650 0.90080 0.90411 0.89669 0.19771 0.18836 0.17437 1.17474 0.81392 0.81537 0.24252 0.74729 0.79779 0.86079 0.15162 0.07926 0.11760 0.50776 0.20930 0.51359 0.26683 0.51195 0.29126 0.51006 0.27927 0.51024 0.27900 0.51332 0.28587 0.51033 0.25740 0.50805 0.19866 0.51361 0.28258 0.51178 0.25270 0.51149 0.25077 0.50673 0.25688 0.50927 0.28255 0.50903 0.27618 0.50847 0.24597 0.49247 0.41492 0.49351 0.42097 0.47320 0.15191 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 S S O O 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 -0.039943 -0.033067 -0.421003 -0.234940 -0.441406 -0.364424 -0.329153 -0.349880 -0.428965 -0.412492 -0.473157 -0.652798 0.199112 0.282945 0.219578 0.196784 0.210673 0.210766 0.200803 0.232271 0.293291 0.203810 0.235519 0.237742 0.236390 0.208181 0.214788 0.245554 0.092617 0.085519 0.374887 0.00000 -1.86821029e-01 -3.31881363e-01 -1.68112704e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4749 -0.8436 -4.2730 4.3813 -108.0043 -89.0169 -100.1270 0.0628 2.3979 -4.8622 -8.9549 10.0325 -1.0776 0.0628 2.3979 -4.8622 117.5134 -20.1998 -49.5712 59.2676 -28.1184 -79.1310 45.8041 -0.6064 -6.1884 -4.6671 -6145.7612 -726.5038 -594.3224 94.9483 16.2241 31.6154 6.8445 18.1448 39.0298 -997.4103 -1088.9013 -220.7336 -77.8079 62.4033 22.5234 0 -1299.5142614 6.184E-9 7.241E-6 -6.6577247,7.4589024,-0.8011777,0.0466737,1.7827848,-3.614952 C01 [X(C9H18O2S2)] -0.186821 -0.3318814 -1.681127 @ -0.000003137 -0.000002348 0.000005681 -0.000000180 0.000012436 -0.000004952 -0.000006584 -0.000008616 0.000010054 0.000003038 0.000004473 0.000012242 -0.000013008 0.000001627 -0.000011527 -0.000001661 0.000001378 0.000003824 0.000012566 0.000003940 -0.000000476 0.000010161 0.000007266 0.000002143 -0.000000448 0.000009696 -0.000000477 0.000003106 -0.000004858 0.000011642 0.000007957 -0.000014663 -0.000007616 -0.000005637 -0.000001047 -0.000013984 -0.000014464 -0.000015577 0.000021516 0.000003849 0.000006783 -0.000005857 -0.000003039 -0.000003427 0.000000872 0.000003302 -0.000003041 -0.000005206 -0.000000880 0.000000409 -0.000004397 0.000003406 -0.000001921 -0.000006198 -0.000000146 -0.000000919 -0.000000356 -0.000003818 -0.000001094 0.000004364 -0.000004133 0.000010151 -0.000011251 0.000002504 -0.000004392 0.000002944 0.000003801 -0.000006533 0.000003789 0.000006288 -0.000003987 0.000010936 0.000002431 -0.000003739 0.000011554 0.000004275 0.000006725 -0.000011276 -0.000001845 0.000003650 -0.000006735 -0.000001644 0.000008814 -0.000010286 -0.000004684 -0.000001834 0.000002506 0.000004377 0.000005108 -0.000014396 -0.000005752 -0.000004459 0.000010923 204.22509999999988 AuxInfo=1/0/N:12,8,10,6,11,7,9,5,13,3,4,2,1/CRV:9.3,11.1/rA:31SSOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s7;s8;s10;s9;s3s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000191731 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H18O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.22509999999988 0 1 AuxInfo=1/0/N:12,8,10,6,11,7,9,5,13,3,4,2,1/CRV:9.3,11.1/rA:31SSOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s7;s8;s10;s9;s3s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26259.inp" -scrdir="/scratch/" chk=000191731-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 000191731 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 32 16 16 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 31.9720718 15.9949146 15.9949146 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 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 (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| 0.000255 0.000068 0.144632 0.030869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.800467e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.8412585430 182 408 182 60 60 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 31 31 31 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 0 204.22509999999988 AuxInfo=1/0/N:12,8,10,6,11,7,9,5,13,3,4,2,1/CRV:9.3,11.1/rA:31SSOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s7;s8;s10;s9;s3s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.293011 0.000000 4.411877 8.184588 0.000000 5.311238 8.874917 2.321047 0.000000 1.919065 3.356231 4.857702 5.658269 0.000000 2.865541 4.675112 3.976350 4.665223 1.543646 0.000000 2.856541 2.863938 5.785460 6.947131 1.542594 2.564726 0.000000 3.357408 5.563814 3.740189 3.626313 2.593040 1.543963 3.952920 0.000000 3.338824 1.917548 7.026404 8.157661 2.607106 3.964500 1.542199 5.182268 0.000000 4.738045 6.958760 3.564363 3.075586 3.980452 2.593701 5.154299 1.547530 6.522379 0.000000 5.040000 7.837989 2.422527 2.472855 4.596148 3.181355 5.602780 2.605622 7.046619 1.554717 0.000000 4.649428 2.849672 8.007506 9.381395 3.960544 5.125986 2.562344 6.492349 1.537361 7.713530 8.096711 0.000000 4.777109 8.253458 1.407170 1.250222 4.929939 3.817071 6.067959 3.099319 7.374318 2.536794 1.515813 8.493156 0.000000 2.410769 2.834169 5.640783 6.073652 1.106947 2.191766 2.174714 2.773630 2.782498 4.250459 5.164965 4.258927 5.514150 0.000000 3.018823 5.381467 3.243757 4.426141 2.170022 1.108970 2.842524 2.193972 4.309736 2.828099 2.825139 5.281749 3.384157 3.092526 0.000000 3.838045 4.668238 4.793871 5.414102 2.159299 1.111573 2.700362 2.175192 4.130693 2.842526 3.563150 5.132542 4.529106 2.587932 1.778913 0.000000 3.017883 3.840820 5.381690 6.874469 2.174957 2.846222 1.110989 4.317781 2.165406 5.356781 5.492342 2.712447 5.888758 3.084954 2.674138 3.078656 0.000000 3.837726 3.022164 6.281194 7.346247 2.167916 2.718093 1.110955 4.130367 2.172895 5.151642 5.701145 2.845662 6.421241 2.579527 3.095836 2.380414 1.779554 0.000000 3.771634 5.236119 4.804448 4.384237 2.833887 2.171515 4.199965 1.108739 5.250493 2.170940 3.539502 6.632519 4.062396 2.566902 3.098439 2.496285 4.806471 4.272103 0.000000 2.863408 5.830045 3.298675 3.092653 2.803728 2.175820 4.280611 1.107329 5.361021 2.188324 2.860700 6.733048 2.767377 3.010289 2.572681 3.088300 4.563471 4.710619 1.770574 0.000000 2.810016 2.405815 6.857869 7.988184 2.778298 4.259580 2.173097 5.318099 1.105491 6.740237 7.196513 2.184987 7.295596 2.957274 4.539845 4.681294 2.579496 3.081689 5.433144 5.265935 0.000000 5.406550 7.004070 4.423227 4.084783 4.289546 2.839934 5.255262 2.189593 6.663902 1.108104 2.169458 7.754263 3.474247 4.510009 3.151246 2.637931 5.505806 5.015010 2.526803 3.105097 7.052208 0.000000 5.337561 7.611514 4.032719 2.835712 4.765376 3.530189 6.062313 2.176221 7.343484 1.106082 2.171557 8.617851 2.765178 4.863323 3.851699 3.815477 6.338788 6.094223 2.454045 2.521717 7.490594 1.781507 0.000000 4.868208 7.533654 2.422150 3.327572 4.306717 2.900849 5.055241 2.902048 6.548636 2.214870 1.101313 7.446049 2.150012 5.051215 2.245201 3.197374 4.786537 5.119187 3.914198 3.259412 6.766259 2.537163 3.103585 0.000000 6.145846 8.818458 3.115104 2.806921 5.640366 4.171761 6.594504 3.539878 8.068806 2.179215 1.106754 9.074183 2.127264 6.167946 3.828908 4.377394 6.469589 6.590933 4.338327 3.854046 8.268650 2.470243 2.474565 1.783940 0.000000 5.354153 3.107102 8.393078 9.735416 4.307159 5.262757 2.821834 6.679552 2.195250 7.782151 8.210396 1.106870 8.791631 4.572173 5.452354 5.032808 3.024757 2.657355 6.775742 7.088272 3.110722 7.664743 8.721544 7.517368 9.116312 0.000000 4.670739 3.840757 7.674833 9.271750 4.226627 5.270101 2.826820 6.695391 2.183873 7.837727 8.007401 1.107420 8.324648 4.762245 5.193108 5.371592 2.520122 3.248871 7.007761 6.865976 2.539279 7.935925 8.790442 7.267787 8.977808 1.789043 0.000000 5.274986 2.983241 8.923209 10.250051 4.785142 6.071115 3.521084 7.358009 2.189945 8.653132 9.091649 1.102933 9.419955 4.926957 6.286226 6.113413 3.745898 3.835805 7.414946 7.532719 2.530342 8.722838 9.509782 8.482139 10.091138 1.788970 1.792215 0.000000 1.388127 5.172335 3.594052 5.051155 2.463857 2.931567 3.033573 3.651938 3.795028 4.737384 4.616487 4.804040 4.304355 3.352346 2.553219 3.902777 2.681705 3.982450 4.383976 3.216601 3.382360 5.403887 5.477031 4.231365 5.696987 5.464945 4.523078 5.563594 0.000000 5.188406 1.387938 8.620245 9.355996 3.832285 4.853032 3.057323 5.869975 2.468555 7.088174 7.984961 2.916120 8.632253 3.423735 5.548565 4.527055 3.998162 2.706751 5.532865 6.364953 3.352285 6.918314 7.813726 7.596477 8.878119 2.645430 3.960481 3.195210 5.869665 0.000000 4.619123 8.657136 0.996730 2.388086 5.406146 4.714917 6.380489 4.380744 7.495789 4.319015 3.284419 8.502696 1.970132 6.141730 4.047510 5.622241 5.974156 6.988870 5.381784 3.726619 7.189291 5.263985 4.624891 3.409489 3.904117 8.988399 8.139237 9.353911 3.841413 9.217550 0.000000 C9H18O2S2 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 0 204.22509999999988 AuxInfo=1/0/N:12,8,10,6,11,7,9,5,13,3,4,2,1/CRV:9.3,11.1/rA:31SSOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s7;s8;s10;s9;s3s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1984934 0.2185932 0.2091402 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= 7503 NPrTT= 35836 LenC2= 6628 LenP2D= 20878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.88D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1299.18058423802 -1299.17039590376 0.010188334260 -1299.39366178057 -0.223265876805 -1298.98446876865 0.409193011918 -1299.47361985395 -0.489151085307 -1299.51224113086 -0.038621276907 -1299.51426331896 -0.002022188103 -1299.51433371925 -0.000070400289 -1299.51433830297 -0.000004583721 -1299.51423233040 0.000105972570 -1299.51423261387 -0.000000283469 -1299.51423255560 0.000000058276 -1299.51423264867 -0.000000093076 -1299.51423266612 -0.000000017446 -1299.51423266651 -0.000000000394 -1299.51423266658 -0.000000000066 -1299.51423266658 -0.000000000003 -1299.51423267 17 1.294764128868e+03 -5.089675404563e+03 1.483555784485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742832. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.62D-15 1.04D-09 XBig12= 1.56D+02 3.76D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.62D-15 1.04D-09 XBig12= 3.55D+01 2.54D+00. 93 vectors produced by pass 2 Test12= 7.62D-15 1.04D-09 XBig12= 9.30D-02 3.98D-02. 93 vectors produced by pass 3 Test12= 7.62D-15 1.04D-09 XBig12= 3.27D-05 6.34D-04. 48 vectors produced by pass 4 Test12= 7.62D-15 1.04D-09 XBig12= 2.10D-09 6.11D-06. 4 vectors produced by pass 5 Test12= 7.62D-15 1.04D-09 XBig12= 9.97D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 424 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.151 5.643 134.672 4.006 -0.095 120.919 192.452 17.953 242.102 10.093 -2.823 232.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1434.500S 2017-10-19T22:03:18.000+02:00 -88.07432 -88.07358 -18.81401 -18.76837 -10.03978 -9.93938 -9.93847 -9.91908 -9.91217 -9.90712 -9.90465 -9.89634 -9.89461 -7.67632 -7.67556 -5.69958 -5.69887 -5.69478 -5.69407 -5.68510 -5.68426 -1.01775 -0.93767 -0.76613 -0.74054 -0.71876 -0.67144 -0.64460 -0.63685 -0.61530 -0.56761 -0.53583 -0.51903 -0.51055 -0.45129 -0.43630 -0.42408 -0.41320 -0.40935 -0.40237 -0.38996 -0.37490 -0.36542 -0.36280 -0.35578 -0.34888 -0.34545 -0.33281 -0.32329 -0.31724 -0.30751 -0.29695 -0.28988 -0.28396 -0.27758 -0.27358 -0.27034 -0.23470 -0.20262 -0.19982 -0.05433 -0.00336 0.00146 0.01700 0.03015 0.03722 0.08399 0.09055 0.09227 0.10133 0.11339 0.11571 0.11882 0.13447 0.13620 0.13996 0.15247 0.15818 0.16026 0.17002 0.17857 0.18469 0.18746 0.19225 0.20278 0.20407 0.21214 0.22287 0.23120 0.23828 0.25003 0.26526 0.27257 0.28448 0.29382 0.30571 0.31862 0.33380 0.33835 0.34871 0.35547 0.35948 0.37215 0.38241 0.40318 0.41478 0.43077 0.43587 0.43853 0.45806 0.45983 0.47336 0.48322 0.48483 0.49380 0.50084 0.52410 0.53263 0.55207 0.57691 0.58985 0.60675 0.61200 0.62388 0.65420 0.67446 0.72417 0.75393 0.76546 0.77906 0.78650 0.81188 0.82587 0.85546 0.89569 0.90056 0.91283 0.91834 0.93792 0.96278 0.98811 1.00660 1.02180 1.04880 1.08366 1.08932 1.10594 1.10867 1.13127 1.13770 1.15209 1.17459 1.18779 1.22224 1.23512 1.25701 1.32492 1.35495 1.46654 1.63299 1.68234 5.14352 5.15432 5.16442 5.16727 5.17272 5.18031 7.36607 7.39449 22.37712 22.46742 22.54930 22.58302 22.61866 22.63612 22.64901 22.66755 22.68026 41.45174 41.53037 191.59431 191.62052 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 S S O O 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 -0.039910 -0.033077 -0.420978 -0.234920 -0.441641 -0.364474 -0.328952 -0.349727 -0.428921 -0.412379 -0.473159 -0.652795 0.199009 0.282990 0.219589 0.196783 0.210651 0.210716 0.200769 0.232253 0.293269 0.203766 0.235472 0.237735 0.236407 0.208172 0.214786 0.245553 0.092628 0.085496 0.374888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O C C C C C C C C C 0.052718 0.052418 -0.046090 -0.234920 -0.158651 0.051898 0.092415 0.083295 -0.135651 0.026860 0.000983 0.015716 0.199009 0.00000 1.76079124e-01 1.75759914e-01 1.70573809e+00 1.44150721e+02 5.64317067e+00 1.34672269e+02 4.00573852e+00 -9.50605983e-02 1.20919153e+02 -18.2484 -8.9458 -1.3401 -0.0023 -0.0014 -0.0008 13.1497 17.2631 27.2457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1832 17.1135 26.6437 37.1846 49.2537 90.2641 112.0423 145.5942 162.8401 201.6257 208.8576 213.7021 237.3679 262.7267 285.3693 316.2325 338.4667 349.6278 394.2831 419.5991 453.7151 518.8703 538.9632 560.7393 574.3743 620.1767 686.6681 733.3286 788.8292 812.4861 829.9988 842.8485 882.5564 897.1199 925.0285 948.0601 997.6883 1014.7128 1034.2557 1066.6703 1085.3226 1095.8864 1100.0484 1115.5021 1135.9411 1152.3753 1175.8617 1187.9865 1231.3906 1251.6161 1263.8322 1280.9532 1281.9802 1287.1067 1309.0068 1312.4966 1344.8347 1348.3271 1356.2234 1361.7424 1386.4743 1439.8103 1456.5381 1459.9553 1463.2806 1465.9106 1472.7857 1480.6479 1668.3429 2416.0437 2420.8412 2944.6403 2951.8087 2970.1730 2976.8634 2986.3870 2999.9526 3001.8385 3014.0585 3026.5285 3032.7046 3040.4424 3052.8613 3061.7042 3094.6194 3094.9839 3501.2904 6.6705 6.8107 8.3717 6.8159 4.0982 4.1325 3.5599 5.1418 2.3480 1.5749 1.2485 1.4631 1.0925 2.7239 2.3183 2.5592 3.0618 3.0445 2.4672 3.2298 2.2225 3.2702 3.0897 3.9824 3.9012 1.7403 1.9488 1.3504 1.7461 1.1224 1.4801 1.7687 2.0194 1.7808 1.8927 1.8824 2.2801 2.1141 2.0815 2.0911 1.8018 2.0487 2.7406 2.7001 1.9331 1.3551 1.1902 1.2933 1.3071 1.2555 1.5234 1.1986 1.2393 1.1915 1.1447 1.3285 1.5833 1.4284 1.5790 1.4875 1.2067 1.0846 1.0788 1.0848 1.1049 1.0450 1.0484 1.0855 8.2629 1.0381 1.0381 1.0598 1.0598 1.0372 1.0620 1.0632 1.0962 1.0934 1.0646 1.0894 1.0886 1.0993 1.1020 1.0973 1.0978 1.0985 1.0637 0.0004 0.0012 0.0035 0.0056 0.0059 0.0198 0.0263 0.0642 0.0367 0.0377 0.0321 0.0394 0.0363 0.1108 0.1112 0.1508 0.2067 0.2193 0.2260 0.3350 0.2696 0.5187 0.5288 0.7378 0.7583 0.3944 0.5414 0.4279 0.6402 0.4366 0.6008 0.7403 0.9267 0.8444 0.9542 0.9969 1.3372 1.2825 1.3119 1.4018 1.2504 1.4497 1.9540 1.9796 1.4696 1.0602 0.9696 1.0754 1.1677 1.1588 1.4336 1.1588 1.2001 1.1630 1.1557 1.3483 1.6872 1.5300 1.7112 1.6252 1.3666 1.3248 1.3485 1.3623 1.3939 1.3231 1.3399 1.4021 13.5504 3.5703 3.5845 5.4143 5.4407 5.3912 5.5447 5.5866 5.8126 5.8048 5.6985 5.8795 5.8990 5.9874 6.0514 6.0604 6.1944 6.1996 7.6829 0.2345 0.8278 1.1476 0.5473 0.3479 0.2492 0.5926 0.4543 0.0896 2.9385 45.0359 8.2405 3.1334 1.4558 1.0835 0.7474 1.5314 3.5452 4.3996 3.6553 1.6279 30.9181 3.6878 11.0182 5.3873 67.9157 106.8103 14.1733 6.1110 14.3264 4.9033 8.5628 11.8100 2.4521 5.3001 9.7658 7.4462 28.1852 107.1432 66.9416 13.3166 4.3508 3.6051 28.3392 23.9312 2.8415 21.8092 2.9379 11.6741 7.3132 0.9665 23.3790 6.2880 0.6656 8.2028 3.8471 3.4397 4.7002 19.2739 10.6280 15.2058 4.2728 7.6347 11.1432 22.3931 15.6626 7.0857 14.8876 208.7457 21.2248 28.0274 1.6281 43.2527 33.9570 23.6041 34.1647 19.3415 4.1530 18.4493 3.7101 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