Gaussian 09 GINC-KIMIK2080 CBGUSER 000106530 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.21239999999983 0 1 AuxInfo=1/0/N:14,15,12,13,9,8,11,10,17,7,6,16,19,18,5,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s2s8;s3s9;s6;s6;s7;s7;s1;s16;s2s4s16;s3s5s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11224.inp" -scrdir="/scratch/" chk=000106530.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000106530 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 45 10 18 11 19 18 19 8 12 13 20 9 14 15 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 18 42 19 43 44 1.8262 1.3413 1.4311 1.3681 1.4312 1.3663 1.224 1.2231 1.5372 1.5304 1.5293 1.0969 1.5372 1.5305 1.5293 1.0974 1.5241 1.0968 1.0976 1.524 1.0981 1.0978 1.0966 1.0945 1.0959 1.0942 1.096 1.0941 1.0952 1.095 1.0951 1.0953 1.0954 1.0939 1.0959 1.0953 1.095 1.095 1.5308 1.5175 1.0955 1.5146 1.0972 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 16 10 11 8 8 8 12 12 13 9 9 9 14 14 15 6 6 6 10 10 22 7 7 7 11 11 24 2 2 2 8 8 26 3 3 3 9 9 28 6 6 6 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 7 7 7 39 39 40 1 1 1 17 17 18 16 16 16 19 19 43 2 2 4 3 3 5 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 45 18 19 12 13 20 13 20 20 14 15 21 15 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 17 18 42 18 42 42 19 43 44 43 44 44 4 16 16 5 17 17 96.6132 115.5707 115.5009 109.8545 112.39 109.2204 109.7446 108.214 107.2994 109.8551 112.3954 108.7011 109.74 108.2905 107.7473 113.7462 110.0017 108.1037 109.1279 108.5976 107.0353 113.7414 110.1827 109.4893 109.1664 108.6723 105.2298 108.6957 108.6985 110.3737 108.794 111.9838 108.2295 108.6929 109.469 107.9209 110.1572 111.1059 109.4489 110.586 111.7301 111.5216 106.5257 107.7397 108.5258 110.6137 110.946 111.2052 107.813 108.0142 108.1187 111.4888 111.7862 110.5813 108.5051 107.7261 106.5409 111.1989 110.9586 110.5948 108.1353 108.0023 107.8215 111.378 109.4618 105.6898 109.8707 111.4791 108.8491 113.4111 111.1658 109.8413 105.5365 108.9041 107.751 125.382 108.9271 125.6703 125.8368 108.9064 125.2443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 45 45 45 18 18 18 10 10 19 19 19 11 11 12 12 12 13 13 13 20 20 20 8 8 8 13 13 13 20 20 20 8 8 8 12 12 12 20 20 20 14 14 14 15 15 15 21 21 21 9 9 9 15 15 15 21 21 21 9 9 9 14 14 14 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 18 18 18 42 42 42 1 1 17 17 42 42 16 16 43 43 44 44 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 16 16 16 10 10 10 18 18 11 11 11 19 19 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 18 42 8 26 27 4 16 9 28 29 5 17 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 24 25 11 24 25 11 24 25 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 19 43 44 19 43 44 19 43 44 2 4 2 4 2 4 3 5 3 5 3 5 176.6766 -61.6242 55.4521 -179.9999 61.7321 -56.8218 0.007 178.4307 179.9986 -59.6398 59.4049 0.0096 178.7753 59.9948 -62.7639 -179.3155 -177.5103 59.731 -56.8207 -58.549 178.6923 62.1407 173.6972 -67.827 53.8305 49.6492 168.125 -70.2175 -67.1402 51.3357 172.9931 58.6477 178.248 -61.3749 -178.7955 -59.1951 61.1819 -61.4331 58.1673 178.5443 59.9954 -62.9478 -178.2237 -177.5116 59.5453 -55.7307 -58.3318 178.725 63.4491 53.6944 -67.9529 173.5191 -70.3577 167.995 49.4671 172.275 50.6277 -67.9002 -61.4884 178.1093 58.5025 61.0696 -59.3327 -178.9395 178.7758 58.3735 -61.2333 60.8452 179.0528 -61.3607 -175.9178 -57.7103 61.8762 -59.5668 58.6407 178.2272 -179.1639 60.9014 -60.5573 -55.6659 -175.6006 62.9407 58.603 -61.3317 177.2096 -158.5727 -39.8458 79.3163 79.9658 -161.3073 -42.1452 -40.7901 77.9368 -162.9011 146.9333 -34.6487 -90.4649 87.9531 31.8646 -149.7174 -145.0733 33.7014 93.0055 -88.2197 -22.4425 156.3323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 12613 LenP2D= 38607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.14D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00118 0.00263 0.00308 0.00321 0.00327 0.00376 0.00390 0.00403 0.00431 0.00469 0.00582 0.00633 0.00990 0.02278 0.02513 0.03415 0.03460 0.03523 0.03616 0.03986 0.04564 0.04663 0.04685 0.04737 0.04837 0.04871 0.04941 0.04954 0.05033 0.05097 0.05334 0.05403 0.05454 0.05478 0.05492 0.05512 0.05559 0.05568 0.05582 0.05589 0.05668 0.05679 0.06292 0.08016 0.08434 0.08846 0.09057 0.11099 0.11542 0.12241 0.12513 0.12808 0.13569 0.13829 0.14630 0.15849 0.15953 0.15982 0.15992 0.16001 0.16010 0.16011 0.16022 0.16032 0.16052 0.16118 0.16207 0.16444 0.16839 0.16883 0.17128 0.17416 0.19187 0.21619 0.22081 0.22116 0.22794 0.23085 0.24458 0.24743 0.24881 0.25314 0.25746 0.26222 0.26620 0.27796 0.28945 0.29356 0.29425 0.29534 0.29880 0.29954 0.30049 0.30283 0.30888 0.32372 0.33357 0.33742 0.33890 0.33920 0.33932 0.33971 0.34007 0.34070 0.34077 0.34126 0.34145 0.34175 0.34198 0.34207 0.34217 0.34222 0.34227 0.34239 0.34251 0.34289 0.34316 0.34366 0.34412 0.34456 0.35209 0.37108 0.39287 0.41921 0.51672 0.52400 0.90158 0.93709 RFO step: Lambda=-9.16323197D-09. 1 2 0.00091839 0.00000038 0.00000022 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.61760 2.61813 2.83439 2.62849 2.83255 2.62226 2.36520 2.37096 2.93434 2.92515 2.92418 2.09507 2.93605 2.92713 2.92346 2.10022 2.89902 2.10027 2.09401 2.88886 2.09389 2.09197 2.08452 2.08468 2.09040 2.08643 2.08945 2.08704 2.09421 2.09078 2.08911 2.09387 2.09247 2.08872 2.08918 2.09224 2.08918 2.08985 2.89639 2.88124 2.07863 2.87713 2.08818 2.08790 1.66056 2.05638 2.03034 1.95567 1.91085 1.89290 1.93063 1.88845 1.88344 1.96034 1.91741 1.88400 1.92913 1.88635 1.88422 2.01847 1.90372 1.91010 1.87182 1.89160 1.86170 1.97612 1.91011 1.90762 1.90808 1.89210 1.86658 1.91117 1.82230 1.89140 1.94411 1.96780 1.92069 1.86116 1.88700 1.88527 1.95948 1.97579 1.89175 1.92593 1.95157 1.93392 1.87256 1.88048 1.89691 1.94472 1.93453 1.93560 1.88208 1.88382 1.88064 1.92955 1.96018 1.93183 1.88369 1.88040 1.87528 1.93165 1.93814 1.94480 1.88040 1.88190 1.88451 1.87515 1.90671 1.87463 1.94931 1.94898 1.90695 1.93561 1.93232 1.92655 1.90029 1.89395 1.87354 2.17794 1.91290 2.19222 2.15836 1.92943 2.19537 3.03380 -1.13180 0.93468 -1.89312 2.30664 0.25981 -0.05799 3.10046 3.10284 -1.06980 0.97389 -0.01415 3.13460 1.11139 -0.99933 -3.03005 -3.02307 1.14940 -0.88132 -0.97201 -3.08272 1.16974 3.08679 -1.11362 1.00549 0.94927 3.03204 -1.13204 -1.11039 0.97238 3.09149 1.00688 3.10291 -1.09208 -3.11282 -1.01679 1.07140 -1.05010 1.04593 3.13412 1.07445 -1.05887 -3.09768 -3.05392 1.09594 -0.94287 -1.00338 -3.13670 1.10768 0.99699 -1.10807 3.07920 -1.15125 3.02688 0.93096 3.07345 0.96839 -1.12753 -1.10171 3.09382 0.99221 1.07127 -1.01639 -3.11800 3.13107 1.04341 -1.05820 1.17132 -3.10514 -0.93582 -2.98403 -0.97730 1.19202 -0.98020 1.02653 -3.08734 3.04682 0.98325 -1.16568 -1.10192 3.11770 0.96877 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-0.00004 -0.00032 -0.00031 -0.00024 0.00052 0.00062 0.00058 -0.00012 0.00006 -0.00118 -0.00125 -0.00123 -0.00003 0.00006 0.00038 0.00039 0.00043 0.00032 0.00033 0.00037 0.00035 0.00035 0.00040 -0.00009 -0.00003 -0.00007 -0.00006 0.00000 -0.00004 -0.00007 -0.00001 -0.00005 -0.00012 -0.00013 -0.00014 -0.00020 -0.00021 -0.00022 -0.00016 -0.00017 -0.00018 0.00001 -0.00011 -0.00008 0.00007 -0.00004 -0.00001 0.00002 -0.00009 -0.00007 0.00077 0.00071 0.00076 0.00070 0.00063 0.00068 0.00075 0.00068 0.00073 0.00045 0.00044 0.00046 0.00059 0.00057 0.00059 0.00053 0.00051 0.00053 -0.00003 -0.00009 -0.00009 -0.00001 -0.00006 -0.00007 -0.00010 -0.00015 -0.00016 -0.00081 -0.00074 -0.00077 -0.00068 -0.00061 -0.00064 -0.00071 -0.00064 -0.00067 -0.00030 -0.00043 -0.00049 -0.00037 -0.00050 -0.00056 -0.00040 -0.00053 -0.00058 0.00011 0.00029 0.00008 0.00027 0.00007 0.00026 0.00103 0.00112 0.00120 0.00129 0.00120 0.00129 3.61753 2.61813 2.83439 2.62850 2.83255 2.62219 2.36519 2.37096 2.93432 2.92517 2.92419 2.09508 2.93603 2.92711 2.92346 2.10022 2.89900 2.10029 2.09402 2.88887 2.09389 2.09199 2.08453 2.08468 2.09040 2.08642 2.08946 2.08704 2.09422 2.09078 2.08911 2.09387 2.09248 2.08873 2.08920 2.09223 2.08919 2.08985 2.89640 2.88126 2.07863 2.87714 2.08820 2.08789 1.66062 2.05636 2.03038 1.95560 1.91087 1.89292 1.93060 1.88850 1.88344 1.96046 1.91741 1.88395 1.92912 1.88631 1.88420 2.01858 1.90371 1.91012 1.87177 1.89157 1.86166 1.97613 1.91018 1.90756 1.90812 1.89206 1.86656 1.91122 1.82227 1.89141 1.94402 1.96781 1.92073 1.86116 1.88696 1.88529 1.95944 1.97581 1.89178 1.92600 1.95154 1.93383 1.87259 1.88047 1.89694 1.94471 1.93452 1.93559 1.88208 1.88385 1.88065 1.92963 1.96020 1.93181 1.88368 1.88036 1.87524 1.93165 1.93813 1.94480 1.88042 1.88190 1.88450 1.87509 1.90680 1.87460 1.94931 1.94895 1.90699 1.93565 1.93220 1.92661 1.90024 1.89404 1.87353 2.17797 1.91290 2.19218 2.15839 1.92944 2.19533 3.03348 -1.13211 0.93444 -1.89260 2.30726 0.26039 -0.05811 3.10052 3.10165 -1.07106 0.97266 -0.01419 3.13466 1.11177 -0.99894 -3.02962 -3.02275 1.14973 -0.88095 -0.97166 -3.08237 1.17014 3.08670 -1.11365 1.00542 0.94921 3.03204 -1.13207 -1.11046 0.97237 3.09144 1.00676 3.10279 -1.09222 -3.11302 -1.01700 1.07118 -1.05026 1.04576 3.13394 1.07446 -1.05897 -3.09776 -3.05385 1.09590 -0.94288 -1.00336 -3.13679 1.10761 0.99776 -1.10736 3.07996 -1.15055 3.02752 0.93165 3.07419 0.96907 -1.12680 -1.10126 3.09426 0.99267 1.07186 -1.01581 -3.11741 3.13160 1.04392 -1.05767 1.17129 -3.10522 -0.93591 -2.98403 -0.97736 1.19195 -0.98029 1.02638 -3.08749 3.04600 0.98251 -1.16645 -1.10260 3.11709 0.96813 0.92630 -1.13719 2.99703 -3.00560 -0.89426 1.17775 1.18687 -2.98497 -0.91296 -0.95438 1.15697 -3.05420 1.43264 -1.69174 -2.77860 0.38020 -0.61357 2.54523 -3.14080 0.00824 1.01228 -2.12186 -1.02172 2.12732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.004958 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.612627e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 45 10 18 11 19 18 19 8 12 13 20 9 14 15 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 18 42 19 43 44 1.9144 1.3855 1.4999 1.3909 1.4989 1.3876 1.2516 1.2547 1.5528 1.5479 1.5474 1.1087 1.5537 1.549 1.547 1.1114 1.5341 1.1114 1.1081 1.5287 1.108 1.107 1.1031 1.1032 1.1062 1.1041 1.1057 1.1044 1.1082 1.1064 1.1055 1.108 1.1073 1.1053 1.1055 1.1072 1.1055 1.1059 1.5327 1.5247 1.1 1.5225 1.105 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 16 10 11 8 8 8 12 12 13 9 9 9 14 14 15 6 6 6 10 10 22 7 7 7 11 11 24 2 2 2 8 8 26 3 3 3 9 9 28 6 6 6 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 7 7 7 39 39 40 1 1 1 17 17 18 16 16 16 19 19 43 2 2 4 3 3 5 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 45 18 19 12 13 20 13 20 20 14 15 21 15 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 17 18 42 18 42 42 19 43 44 43 44 44 4 16 16 5 17 17 95.1429 117.8218 116.33 112.0514 109.4834 108.4549 110.6168 108.2004 107.9133 112.3195 109.8597 107.9452 110.5312 108.08 107.9579 115.6498 109.0749 109.4409 107.2475 108.3807 106.6674 113.2233 109.4413 109.2985 109.3247 108.4093 106.9473 109.5019 104.4103 108.369 111.3893 112.7465 110.0475 106.6364 108.1171 108.0178 112.27 113.2043 108.3893 110.3476 111.8165 110.8052 107.29 107.7433 108.6847 111.4242 110.8402 110.9017 107.8354 107.9352 107.7529 110.5549 112.3099 110.6858 107.9274 107.7391 107.4453 110.6752 111.0473 111.4287 107.7391 107.8249 107.9744 107.4384 109.2465 107.4086 111.687 111.6684 109.2604 110.9021 110.7141 110.3832 108.8789 108.5153 107.346 124.7865 109.6009 125.6048 123.6649 110.5482 125.7854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 45 45 45 18 18 18 10 10 19 19 19 11 11 12 12 12 13 13 13 20 20 20 8 8 8 13 13 13 20 20 20 8 8 8 12 12 12 20 20 20 14 14 14 15 15 15 21 21 21 9 9 9 15 15 15 21 21 21 9 9 9 14 14 14 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 18 18 18 42 42 42 1 1 17 17 42 42 16 16 43 43 44 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 16 16 16 10 10 10 18 18 11 11 11 19 19 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 17 18 42 8 26 27 4 16 9 28 29 5 17 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 24 25 11 24 25 11 24 25 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 19 43 44 19 43 44 19 43 44 2 4 2 4 2 4 3 5 3 5 3 173.8242 -64.8475 53.5533 -108.468 132.1607 14.8859 -3.3229 177.643 177.7794 -61.2951 55.7997 -0.811 179.5996 63.6777 -57.2574 -173.6089 -173.2092 65.8557 -50.4959 -55.692 -176.6271 67.0214 176.8601 -63.8059 57.6101 54.3891 173.723 -64.8609 -63.6208 55.7131 177.1292 57.69 177.7839 -62.5717 -178.3515 -58.2576 61.3867 -60.1663 59.9276 179.572 61.5617 -60.6685 -177.4838 -174.9769 62.7929 -54.0224 -57.4893 -179.7195 63.4651 57.1235 -63.4875 176.4252 -65.9615 173.4276 53.3402 176.0955 55.4845 -64.6028 -63.1232 177.2627 56.8494 61.3793 -58.2347 -178.6481 179.3971 59.783 -60.6303 67.1115 -177.9114 -53.6186 -170.9723 -55.9952 68.2977 -56.1613 58.8158 -176.8914 174.5697 56.3359 -66.7885 -63.1351 178.6311 55.5067 53.114 -65.1198 171.7558 -172.1909 -51.2124 67.5085 68.0237 -170.9978 -52.2769 -54.659 66.3195 -174.9596 82.0783 -96.946 -159.2068 21.7688 -35.1594 145.8163 -180.0134 0.4079 57.9308 -121.6479 -58.6086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21239999999983 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5.873684 7.925289 8.694773 0.000000 2.787924 3.711659 2.393049 2.884967 2.475122 5.319054 6.237974 5.661810 4.802700 4.969343 3.789389 5.642552 6.495775 6.787224 7.309670 1.532701 0.000000 2.813128 1.390936 4.327100 1.251611 3.052019 3.559744 7.867021 3.437079 6.647044 2.476247 5.360391 3.951465 4.981889 8.358144 9.107342 1.524689 2.530016 0.000000 4.186415 4.132873 1.387641 3.263678 1.254659 4.769827 5.009422 5.503868 3.720990 5.200541 2.453040 5.064828 5.729883 5.447126 6.247607 2.516408 1.522511 3.080264 0.000000 5.505965 2.759739 4.868305 3.203701 2.702439 1.108665 7.356574 2.174902 6.608161 2.823576 5.108198 2.167311 2.163087 7.487193 8.826342 3.782997 4.354444 2.943702 3.727571 0.000000 9.211088 8.752452 4.107641 7.332402 5.269363 7.741705 1.111386 9.116031 2.170987 9.306491 2.781990 7.370499 8.068810 2.168643 2.165340 7.620773 6.429319 7.755054 5.139935 7.028370 0.000000 6.745894 3.417599 7.733803 4.540019 5.687859 2.185032 10.307865 1.111413 9.571398 2.144703 8.112518 2.786977 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6.356182 2.346332 4.823483 2.869941 9.397838 2.208876 8.407842 1.103166 7.085350 2.846739 4.325301 9.911040 10.683155 4.018083 4.969602 2.520642 5.205618 3.128505 9.020199 2.570589 3.100597 8.985158 8.307752 1.807777 0.000000 6.840270 6.172377 2.121704 4.893210 2.749881 5.433500 2.832438 6.692069 2.200541 6.793008 1.106194 5.245598 6.001670 3.455256 4.234286 5.136392 4.118292 5.205664 2.727576 4.609945 2.585089 7.518746 7.122745 3.104639 2.554432 7.857450 6.584280 0.000000 6.751123 6.428183 2.118859 5.665914 2.664556 5.992961 2.926443 7.143682 2.210443 7.306252 1.104090 6.240989 6.384119 2.870808 4.352500 5.096282 4.097270 5.590485 2.685636 5.008403 3.251887 8.092719 7.310236 2.520346 3.097478 8.303185 7.347211 1.792561 0.000000 7.338564 4.696741 5.668462 4.064366 4.173528 2.192911 7.192994 3.528823 6.789242 4.186515 5.522218 1.105689 2.749654 7.547180 8.560032 5.658987 5.818151 4.555364 4.986288 2.531019 6.513941 3.787610 4.355235 7.661224 6.880503 5.205230 3.858486 4.602789 5.714821 0.000000 6.099391 3.516111 5.540474 2.651406 4.137674 2.210534 7.848312 2.877190 7.124221 2.897939 5.855052 1.104416 3.516699 8.395514 9.143005 4.681184 5.049639 3.323232 4.675965 2.501047 7.285915 3.200161 3.901416 7.903953 7.037526 3.890185 2.265568 5.087612 6.196995 1.779930 0.000000 7.569774 4.547459 7.042213 4.345455 5.378616 2.200637 8.936341 2.814316 8.429368 3.511016 7.125585 1.108210 2.842233 9.307533 10.286959 6.151530 6.669760 4.790974 6.161727 3.097736 8.270997 2.571451 3.797168 9.257571 8.451841 4.303265 3.140372 6.270194 7.312374 1.788164 1.797793 0.000000 7.457961 4.489212 6.980342 5.624520 4.701365 2.206649 8.890022 2.773109 8.419105 4.189695 6.922531 3.517930 1.106392 8.647914 10.428133 5.883334 6.616581 5.192030 5.899046 2.519593 8.536232 3.174774 2.463155 8.960571 8.898464 4.845654 4.810218 6.431306 6.515684 3.773654 4.381653 3.858637 0.000000 7.991233 5.137462 6.447739 5.518084 4.432435 2.198593 7.782715 3.503966 7.517383 4.786635 6.114017 2.787549 1.105508 7.625825 9.292736 6.226564 6.604570 5.441395 5.616377 2.508825 7.265768 3.823425 3.715846 8.222439 7.955539 5.667164 5.040643 5.413707 5.829368 2.532271 3.781503 3.199283 1.787596 0.000000 8.299290 5.076134 7.743286 5.824237 5.622489 2.201276 9.441240 2.805897 9.068124 4.280143 7.631125 2.814794 1.108031 9.373529 10.935022 6.758621 7.447116 5.727315 6.742905 3.095731 8.895133 2.628453 3.037757 9.771039 9.403887 4.922420 4.601162 6.921152 7.423060 3.103369 3.854863 2.661696 1.790769 1.787981 0.000000 9.465836 9.489773 4.616446 8.629175 5.731374 8.875777 2.197679 10.123862 2.812944 10.368004 3.442255 9.022716 9.021874 1.107286 2.846416 7.998285 6.830047 8.620872 5.602377 7.959185 3.096346 11.030099 10.252538 2.608647 3.813275 11.371000 10.378829 4.071379 3.070666 8.309428 9.042072 10.032628 9.120269 8.271083 10.006864 0.000000 9.077192 8.501691 4.254860 7.715016 4.771345 7.432242 2.218304 8.781944 2.888904 9.198773 2.831746 7.547086 7.446290 1.105302 3.520480 7.391435 6.409267 7.752494 4.975151 6.611994 2.507928 9.613255 8.949457 3.253438 3.897917 10.239293 9.209740 3.048731 2.327384 6.763901 7.701946 8.505446 7.611904 6.619432 8.382188 1.789198 0.000000 10.589529 10.170979 5.547000 9.182335 6.438851 9.044063 2.198040 10.440475 3.535738 10.836393 4.127228 8.995222 9.035753 1.105547 2.745908 8.975063 7.858934 9.337596 6.492122 8.275663 2.543061 11.228324 10.666818 3.817066 4.361514 11.895489 10.759879 4.317042 3.908010 8.123109 9.118366 9.903505 9.267896 8.139296 9.908372 1.787254 1.782304 0.000000 10.088483 10.557117 5.146572 9.180660 6.991002 10.215112 2.197409 11.435844 2.814198 11.419502 4.262237 10.037299 10.639782 2.809621 1.107165 8.853334 7.431866 9.438116 6.469908 9.326937 3.095494 12.312249 11.756883 2.616015 3.093734 12.427977 11.204573 4.815172 4.573771 9.314942 9.816438 11.026842 10.928130 9.922918 11.578263 2.662652 3.853511 3.089736 0.000000 11.058287 11.050880 5.922702 9.594847 7.471476 10.224905 2.200914 11.579165 3.510308 11.716654 4.756347 9.881102 10.509263 2.789217 1.105548 9.643349 8.301249 9.985151 7.160492 9.466246 2.512672 12.349189 11.979927 3.818015 3.738853 12.778794 11.433345 4.934043 5.088625 9.019850 9.762637 10.775615 10.908396 9.673219 11.348470 3.210513 3.785123 2.531315 1.787157 0.000000 9.951728 10.236458 5.014772 8.561982 6.897391 9.783059 2.205998 11.023352 2.773938 10.941147 4.186280 9.346896 10.324158 3.517294 1.105900 8.699220 7.270346 9.045874 6.342240 8.999585 2.524111 11.812083 11.503189 3.135714 2.491933 11.968961 10.564957 4.407930 4.848866 8.596320 9.037582 10.266172 10.782098 9.615473 11.176546 3.858863 4.387379 3.773530 1.788417 1.788809 0.000000 2.476823 2.472327 4.042945 3.272098 2.725924 4.518578 7.657961 4.477609 6.385597 3.934396 5.100993 5.390123 5.542921 7.852185 8.917215 1.099962 2.191821 2.154302 2.747071 3.605270 7.813274 5.564350 4.351870 6.446777 6.618082 4.482508 4.414548 5.328356 4.987460 5.812404 5.062301 6.323913 5.360004 5.913493 6.480680 7.866819 7.225052 8.890987 9.030869 9.828505 9.054130 0.000000 2.876646 4.545843 2.634793 3.946224 3.174494 6.296681 6.358136 6.599320 4.861445 5.904367 4.060824 6.710720 7.390430 6.843515 7.312998 2.183654 1.105016 3.486144 2.151242 5.289812 6.729325 7.651437 6.718826 4.694304 4.892734 6.548428 5.982934 4.639545 4.276949 6.856050 6.149297 7.747207 7.407046 7.475439 8.379797 6.709988 6.562371 7.943411 7.269466 8.347963 7.311780 2.586894 0.000000 3.027742 4.075534 2.634276 2.640795 3.170863 5.672152 6.332738 6.008041 4.879885 5.160057 4.054261 5.715625 6.969230 7.110924 7.278662 2.179344 1.104868 2.727533 2.146427 4.818435 6.444203 6.945249 6.411356 5.062368 4.608105 5.880140 4.930309 4.261633 4.615304 5.888631 4.953978 6.692700 7.235678 7.069801 7.845690 7.229955 6.838116 8.155218 7.464365 8.285883 7.073044 3.102624 1.780391 0.000000 1.385457 2.864603 6.131185 3.968711 5.178494 5.935572 9.943280 5.237802 8.552719 4.102502 7.409091 6.671583 7.149140 10.314126 11.076426 2.461653 3.780695 2.957201 4.962601 5.368492 10.078826 6.095076 5.127304 8.571783 8.558860 4.040986 4.549743 7.595272 7.473508 7.393088 6.127884 7.362992 6.987081 7.791715 7.851013 10.303354 9.763823 11.374406 11.161535 12.053427 11.048301 2.624994 3.998522 4.152145 0.000000 0.3850993 0.1464709 0.1139925 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= 236 237 238 238 238 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 12114 LenP2D= 36684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.48D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1246.33305608024 -1246.30455830248 0.028497777766 -1246.66934863830 -0.364790335818 -1246.49600245602 0.173346182274 -1246.82041678460 -0.324414328579 -1246.86017409223 -0.039757307629 -1246.86064320027 -0.000469108038 -1246.86105792620 -0.000414725934 -1246.86109097258 -0.000033046378 -1246.86122543387 -0.000134461291 -1246.86122692462 -0.000001490748 -1246.86122695695 -0.000000032332 -1246.86122742978 -0.000000472824 -1246.86122752101 -0.000000091233 -1246.86122752388 -0.000000002869 -1246.86122752400 -0.000000000122 -1246.86122752397 0.000000000032 -1246.86122752404 -0.000000000070 -1246.86122752 18 1.242858244699e+03 -6.265367640465e+03 2.106562496454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.51558732e-01 9.56833566e-01 1.52038131e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002305438 -0.039160011 -0.008701972 0.007543290 -0.006297814 0.017368368 -0.006035873 -0.011020671 -0.017412135 -0.014262103 0.003319015 -0.035513434 0.003779008 0.019875123 0.036142042 0.004740050 0.002156601 -0.005563876 0.000406244 -0.005791437 0.005528908 0.003392356 -0.005611449 0.009770393 -0.003341806 -0.000438324 -0.008136157 -0.008298668 0.031859334 -0.009669303 0.027655392 0.010998897 0.003794810 0.006343263 -0.003952207 -0.000362257 -0.004447679 0.000437408 0.002451956 0.003948082 0.005274071 0.005771340 -0.003748897 0.000828825 -0.004264055 0.000581797 0.012152550 0.011040929 0.000353196 -0.004108643 -0.004385964 0.012260575 -0.012230439 0.024957841 -0.022907428 -0.015415861 -0.026445964 -0.001564387 -0.007017290 0.003261522 -0.003032492 0.008203508 0.001082731 -0.001171927 0.005284228 -0.005188192 -0.005715321 0.000733770 0.004890027 0.003296019 -0.006516309 0.001141337 -0.003364283 0.003223832 -0.005889534 -0.006492835 -0.001105669 -0.004667897 0.002199347 -0.001606109 -0.005996154 -0.002242687 0.006678097 0.003909300 0.002255565 0.001277493 0.007480641 0.007129227 0.001336192 0.000962864 -0.001112418 -0.005665535 -0.005347815 -0.001775347 0.005578402 -0.004695876 -0.003490046 0.001679543 0.006705492 0.006301299 -0.000125524 0.001544413 -0.000773615 0.007026377 -0.003640036 0.000691262 -0.007083485 -0.000686644 -0.004057169 -0.000170658 0.006388202 0.006306085 0.002218471 0.001476867 0.002326715 -0.006802327 -0.000959789 0.005324119 0.003232171 0.001809832 -0.001297970 0.001896384 -0.007538611 0.008008681 0.004488292 0.003396292 -0.003420809 -0.007584710 0.001636882 0.001042380 -0.003593720 -0.002931420 -0.015635633 0.011539606 0.005484097 0.039160011 0.009741471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1246.88779562463 -1246.88781962935 -0.000024004722 -1246.88781961048 0.000000018877 -1246.88781966431 -0.000000053835 -1246.88781967194 -0.000000007628 -1246.88781967448 -0.000000002537 -1246.88781967473 -0.000000000254 -1246.88781967473 0.000000000000 -1246.88781967 8 1.241579937233e+03 -6.160797594215e+03 2.055495694982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.091414 -18.809581 -18.806454 -18.766680 -18.762873 -10.035192 -10.032798 -9.959415 -9.955624 -9.951099 -9.927724 -9.911227 -9.900111 -9.894910 -9.891045 -9.886749 -9.885550 -9.873032 -9.867414 -7.693156 -5.716538 -5.712066 -5.701353 -1.012912 -1.007457 -0.935456 -0.932370 -0.764636 -0.742781 -0.728377 -0.695142 -0.673306 -0.664329 -0.617640 -0.614967 -0.601404 -0.584298 -0.560237 -0.517472 -0.508159 -0.495565 -0.484189 -0.470160 -0.462593 -0.440340 -0.425451 -0.421428 -0.413495 -0.406150 -0.399762 -0.393035 -0.386863 -0.383014 -0.378151 -0.368807 -0.362676 -0.353692 -0.351019 -0.342284 -0.337341 -0.333134 -0.328205 -0.326747 -0.315541 -0.314361 -0.308349 -0.301075 -0.295609 -0.292170 -0.287673 -0.284291 -0.279573 -0.272468 -0.268726 -0.260388 -0.251897 -0.238812 -0.234294 -0.209680 -0.065306 -0.050113 0.001053 0.020482 0.044101 0.055360 0.079626 0.090346 0.094508 0.097814 0.108238 0.109846 0.118122 0.123391 0.124120 0.126354 0.130440 0.133976 0.137275 0.139624 0.148987 0.153541 0.155997 0.160530 0.164025 0.164680 0.172235 0.174008 0.176470 0.177794 0.183733 0.189756 0.192980 0.195519 0.198727 0.206219 0.207627 0.212782 0.217436 0.225954 0.227712 0.238205 0.245499 0.250417 0.253545 0.264205 0.267656 0.273299 0.287708 0.292100 0.298193 0.299792 0.307909 0.313120 0.315004 0.318989 0.328175 0.332114 0.339079 0.352522 0.355721 0.357225 0.360389 0.367698 0.368720 0.379962 0.391677 0.401398 0.406558 0.412608 0.429138 0.442583 0.449720 0.452064 0.455488 0.461055 0.464789 0.472889 0.482056 0.484139 0.490341 0.496191 0.504105 0.512831 0.528559 0.534228 0.544200 0.570073 0.606288 0.616406 0.640658 0.672032 0.685304 0.704674 0.726798 0.757203 0.771513 0.781020 0.795400 0.827877 0.840694 0.851636 0.860693 0.887470 0.892387 0.908631 0.913913 0.930247 0.939226 0.950218 0.954727 0.962118 0.983502 0.987093 0.993825 1.018967 1.032730 1.037354 1.043186 1.054958 1.065152 1.070452 1.077342 1.098361 1.112223 1.115366 1.127738 1.137585 1.146658 1.156659 1.160204 1.166967 1.189513 1.193671 1.207216 1.242666 1.248386 1.281818 1.293345 1.309268 1.356394 1.403541 1.411366 1.417794 1.679233 1.723229 1.741194 1.762755 5.108034 5.146400 5.185711 7.363456 22.374884 22.423686 22.472849 22.484124 22.559005 22.571713 22.575773 22.628380 22.641725 22.650466 22.651054 22.655232 22.663460 22.688689 41.506606 41.521613 41.541821 41.563896 191.592727 121.096172 29.115424 29.115646 29.116921 29.116752 15.957151 15.957165 15.957143 15.958754 15.958653 15.955146 15.960406 15.956955 15.957343 15.959766 15.957210 15.957092 15.957104 15.957064 18.391540 17.451884 17.458422 17.473829 2.480850 2.494322 2.804160 2.818390 1.592314 1.383346 1.396374 1.648858 1.565998 1.823915 1.339954 1.776905 1.338655 1.597593 1.586265 1.630153 1.335408 1.614862 1.457635 1.212383 1.396711 1.180166 1.375197 1.665714 1.501704 1.419231 1.720329 1.299187 1.097951 1.243983 1.241636 1.416322 1.469640 1.463755 1.352468 1.110530 1.251868 1.338566 1.083835 1.342034 1.302043 1.247686 1.946194 1.813670 1.885401 1.372668 1.437940 1.127059 1.446208 1.301595 1.211460 2.197793 2.195088 2.304614 2.408803 1.979034 2.303903 2.259937 1.611960 2.158424 1.982902 2.195215 1.298159 1.215141 1.270353 1.048000 1.078041 1.300831 1.177429 1.154482 1.112040 1.149413 1.118587 1.154420 1.545238 1.389608 1.129649 1.321668 1.213995 1.423330 1.217258 1.286801 1.087530 1.198042 1.490209 1.561790 1.234102 1.086931 1.137377 1.149253 1.131000 1.675594 1.640890 1.184504 1.409064 1.576318 1.545122 1.668210 1.417244 1.656419 1.305014 1.521972 1.325777 1.555044 1.422282 1.539952 1.498647 1.628698 1.347159 1.756963 1.648310 1.626450 1.622698 1.314148 1.485201 2.073463 1.422830 1.418733 1.813173 1.870381 1.678181 2.152381 2.169726 1.910922 1.907763 1.909395 1.882851 2.305209 2.236284 2.058086 2.197490 2.270117 2.430572 2.274762 2.351124 2.422505 2.516985 2.663675 2.633708 2.746553 2.025330 1.620852 2.188810 2.461961 2.166173 2.258995 2.245065 2.239123 2.494585 2.359329 2.695513 2.535247 2.477808 2.591526 2.678866 2.788170 2.930328 2.818419 2.724261 2.790498 2.758249 2.865003 2.873112 2.936325 2.845155 3.015543 3.029091 2.931235 3.061451 2.919971 3.019694 2.907607 2.964403 2.815299 2.686712 2.636764 2.669308 2.595697 2.673632 2.842505 2.676492 2.626104 2.641627 2.705676 2.643866 2.687430 2.655656 2.915643 2.783041 2.681419 2.802649 2.997190 2.617344 2.732357 2.742470 2.963647 2.883687 2.871931 2.917121 2.845527 5.046297 5.183396 5.230798 5.365505 13.841913 13.890177 13.876798 29.684365 57.407557 57.402168 57.413252 57.412529 57.403289 57.401219 57.401159 57.397632 57.388529 57.393224 57.384881 57.391706 57.371077 57.374108 105.849448 105.847906 105.840597 105.840822 495.134521 1.241579937233D+03 PT14580.500S 2017-07-31T11:56:17.000+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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.046621 -0.222360 -0.228774 -0.187136 -0.214041 -0.022707 -0.017552 -0.419466 -0.411453 -0.318282 -0.304964 -0.740171 -0.714971 -0.727154 -0.716736 -0.689723 -0.494465 0.311948 0.255398 0.252482 0.199881 0.198470 0.216627 0.208817 0.217639 0.232591 0.240459 0.223983 0.244721 0.208326 0.225028 0.214271 0.219399 0.215035 0.203066 0.213657 0.222413 0.217766 0.211952 0.217733 0.217358 0.338979 0.271330 0.275379 0.108628 0.00000 -10.03519 -10.03280 -9.95941 -9.95562 -9.95110 -9.92772 -9.91123 -9.90011 -9.89491 -9.89104 -9.88675 -9.88555 -9.87303 -9.86741 -7.69316 -5.71654 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09141 -18.80958 -18.80645 -18.76668 -18.76287 -10.03519 -10.03280 -9.95941 -9.95562 -9.95110 -9.92772 -9.91123 -9.90011 -9.89491 -9.89104 -9.88675 -9.88555 -9.87303 -9.86741 -7.69316 -5.71654 -5.71207 -5.70135 -1.01291 -1.00746 -0.93546 -0.93237 -0.76464 -0.74278 -0.72838 -0.69514 -0.67331 -0.66433 -0.61764 -0.61497 -0.60140 -0.58430 -0.56024 -0.51747 -0.50816 -0.49557 -0.48419 -0.47016 -0.46259 -0.44034 -0.42545 -0.42143 -0.41350 -0.40615 -0.39976 -0.39304 -0.38686 -0.38301 -0.37815 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80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74105 1.22736 0.97747 1.00893 1.07598 0.89591 1.78984 1.79813 1.80770 0.21240 0.21161 0.20989 0.58927 0.68890 0.81495 0.39785 0.66814 0.88105 1.13240 0.85928 0.94896 0.90374 1.16187 1.05223 1.20206 0.35353 0.24635 0.40615 1.13241 0.85925 0.95217 0.90092 0.97827 1.20193 1.23382 0.15489 0.40874 0.43716 1.13253 0.85914 0.97503 0.86100 1.10695 1.22582 1.04477 0.38396 0.40400 0.24936 1.13253 0.85916 0.97409 0.86609 1.30449 1.04468 1.02834 0.45005 0.25792 0.33499 1.17433 0.81419 0.72389 0.55258 0.84748 0.90745 0.85423 0.04956 0.10976 -0.00111 1.17436 0.81422 0.72455 0.54272 0.84757 0.88980 0.86281 0.02993 0.11060 0.02770 1.17432 0.81420 0.72797 0.61497 0.87807 0.88048 0.89920 0.09546 0.11417 0.15742 1.17429 0.81419 0.72510 0.62634 0.85666 0.88970 0.91998 0.05288 0.14355 0.18479 1.17444 0.81410 0.74655 0.65181 0.93240 0.69528 0.94740 0.16721 0.04542 0.15970 1.17444 0.81413 0.74815 0.62908 0.73134 0.88478 0.95951 0.02655 0.13008 0.19384 1.17426 0.81433 0.72400 0.69787 0.91120 0.91275 0.87993 0.22501 0.22503 0.15859 1.17428 0.81430 0.72499 0.70018 0.91306 0.89126 0.89300 0.22767 0.18354 0.18779 1.17426 0.81435 0.72486 0.69631 0.91607 0.91640 0.86930 0.22874 0.23307 0.13782 1.17427 0.81431 0.72537 0.69621 0.89068 0.90110 0.90776 0.18469 0.19843 0.21313 1.17437 0.81404 0.70975 0.81027 0.82525 0.82297 0.95086 0.13668 0.09596 0.29522 1.17421 0.81416 0.72333 0.65580 0.83296 0.91465 0.94993 0.04727 0.18130 0.18571 1.17466 0.81396 0.80646 0.20965 0.75521 0.85143 0.82309 0.11456 0.01139 0.07128 1.17465 0.81397 0.80805 0.23828 0.84637 0.82947 0.75424 0.03677 0.08545 0.13637 0.51459 0.23204 0.51600 0.28794 0.50920 0.30176 0.51222 0.27543 0.51151 0.28317 0.51188 0.27211 0.51560 0.26549 0.50939 0.24600 0.51260 0.26140 0.51433 0.24737 0.51109 0.27758 0.51054 0.23953 0.51051 0.29619 0.51163 0.27704 0.51104 0.27264 0.51022 0.29202 0.50951 0.28270 0.51317 0.26643 0.51072 0.27386 0.50983 0.28253 0.51104 0.27403 0.51131 0.27291 0.50640 0.17167 0.50404 0.22674 0.50031 0.21511 0.49144 0.38199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.003580 -0.266565 -0.259570 -0.242563 -0.252344 -0.032360 -0.024262 -0.356256 -0.387481 -0.334314 -0.291906 -0.722973 -0.710067 -0.711182 -0.705951 -0.635373 -0.479327 0.368313 0.276376 0.253370 0.196061 0.189041 0.212344 0.205321 0.216018 0.218909 0.244608 0.225999 0.238302 0.211332 0.249930 0.193308 0.211327 0.216323 0.197758 0.207790 0.220403 0.215415 0.207638 0.214931 0.215782 0.321938 0.269222 0.284584 0.126569 0.00000 4.74526056e-01 1.69092772e-01 5.02868368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2061 0.4298 1.2782 1.8092 -105.5051 -123.9504 -130.3296 -7.7765 -4.7395 -2.4360 14.4233 -4.0220 -10.4013 -7.7765 -4.7395 -2.4360 -3.7768 10.0992 40.8365 -6.1104 18.0307 18.6310 10.5068 -7.6819 13.5762 3.7744 -8026.9384 -3789.1932 -684.9666 768.5291 80.0398 735.5908 -266.0324 82.6994 -235.6947 -2003.4469 -1575.0018 -753.6849 -124.8156 47.6144 274.5762 0 -1246.8878197 7.551E-9 6.473E-6 10.7233615,-2.9902865,-7.733075,-5.7816029,-3.5237364,-1.8111012 C01 [X(C14H26O4S1)] 0.4745261 0.1690928 0.5028684 @ 0.000008187 -0.000001271 0.000001107 -0.000012554 0.000005320 0.000007314 -0.000016626 0.000015259 0.000002981 -0.000004978 -0.000010477 0.000002900 -0.000003743 -0.000012824 0.000001386 -0.000008486 -0.000001945 0.000014613 -0.000001772 -0.000000640 0.000002769 0.000012835 -0.000007991 -0.000007307 0.000004662 0.000004996 0.000010407 0.000004140 -0.000005907 -0.000003611 -0.000008460 -0.000000784 -0.000000993 0.000000922 0.000004242 -0.000008653 0.000003944 0.000003890 0.000002809 -0.000003639 -0.000004449 -0.000014374 -0.000004006 -0.000005058 0.000000759 -0.000002215 0.000000300 -0.000009517 -0.000009960 0.000014017 -0.000009107 0.000018742 0.000021731 -0.000004553 0.000030402 0.000003483 -0.000004284 0.000000794 -0.000005141 -0.000000149 -0.000001298 0.000000323 -0.000003166 -0.000002414 0.000003018 -0.000000916 -0.000003410 0.000001576 0.000005284 0.000000919 -0.000003835 -0.000004097 -0.000001855 -0.000002031 -0.000008767 -0.000003985 0.000002895 0.000008462 -0.000000041 0.000002459 -0.000000931 0.000001456 -0.000002388 -0.000002696 -0.000000225 -0.000002929 -0.000000689 0.000004029 0.000002834 -0.000001827 0.000001036 -0.000002096 0.000004331 -0.000003088 0.000003901 0.000009815 0.000000530 -0.000002410 0.000003502 0.000001993 -0.000001925 0.000002585 0.000000794 0.000000016 0.000001447 0.000003807 -0.000003384 0.000003076 -0.000000655 0.000001873 0.000003481 0.000004672 0.000003302 0.000001672 -0.000003798 -0.000001266 -0.000005427 0.000001727 0.000001980 0.000000256 0.000001454 0.000002036 -0.000005120 -0.000004610 -0.000008288 0.000003601 -0.000000371 -0.000002762 0.000003719 -0.000002962 -0.000008792 -0.000002583 -0.000001893 -0.000000862 0.000000490 264.21239999999983 AuxInfo=1/0/N:14,15,12,13,9,8,11,10,17,7,6,16,19,18,5,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s2s8;s3s9;s6;s6;s7;s7;s1;s16;s2s4s16;s3s5s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000106530 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H26O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21239999999983 0 1 AuxInfo=1/0/N:14,15,12,13,9,8,11,10,17,7,6,16,19,18,5,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s2s8;s3s9;s6;s6;s7;s7;s1;s16;s2s4s16;s3s5s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24855.inp" -scrdir="/scratch/" chk=000106530-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000106530 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000067 0.078346 0.025682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.704473e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.8340883724 250 572 250 79 79 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:14,15,12,13,9,8,11,10,17,7,6,16,19,18,5,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s2s8;s3s9;s6;s6;s7;s7;s1;s16;s2s4s16;s3s5s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.347743 0.000000 5.171970 5.473672 0.000000 3.614791 2.342581 4.266006 0.000000 4.714047 3.769458 2.330221 3.355864 0.000000 6.219354 3.121942 5.871312 3.663904 3.784568 0.000000 9.017079 8.894234 3.845966 7.570925 5.274936 8.179210 0.000000 5.823498 2.477788 6.756397 3.773101 4.667286 1.552784 9.484558 0.000000 7.557877 7.758777 2.428127 6.406381 4.254300 7.522380 1.553692 8.675345 0.000000 4.678511 1.499895 6.475072 2.821701 4.682555 2.612828 9.609374 1.534093 8.607818 0.000000 6.562695 6.372043 1.498920 5.222769 2.764263 6.052002 2.573727 7.196214 1.528720 7.202845 0.000000 6.762575 3.886926 5.950646 3.535505 4.279060 1.547924 7.969336 2.571382 7.394111 3.168601 6.058297 0.000000 7.508447 4.437995 6.739908 5.171033 4.573071 1.547409 8.536891 2.531490 8.105319 3.939053 6.639890 2.545068 0.000000 9.508583 9.223788 4.486557 8.249104 5.468184 8.326807 1.548971 9.661256 2.577053 9.968646 3.105355 8.340528 8.442010 0.000000 10.042082 10.219180 4.955518 8.743252 6.678855 9.642556 1.547031 10.925909 2.537786 10.960489 3.918747 9.342156 10.049963 2.544301 0.000000 1.914353 2.383748 3.740929 2.472492 2.833427 4.640597 7.515199 4.611710 6.165096 3.795111 4.968976 5.220148 5.873684 7.925289 8.694773 0.000000 2.787924 3.711660 2.393049 2.884967 2.475122 5.319054 6.237974 5.661811 4.802700 4.969343 3.789389 5.642552 6.495775 6.787224 7.309670 1.532702 0.000000 2.813128 1.390936 4.327100 1.251611 3.052019 3.559744 7.867021 3.437078 6.647044 2.476246 5.360391 3.951465 4.981888 8.358144 9.107342 1.524689 2.530016 0.000000 4.186415 4.132873 1.387641 3.263678 1.254659 4.769827 5.009422 5.503867 3.720990 5.200541 2.453040 5.064829 5.729883 5.447127 6.247607 2.516408 1.522511 3.080263 0.000000 5.505964 2.759739 4.868305 3.203701 2.702439 1.108665 7.356575 2.174901 6.608160 2.823576 5.108198 2.167312 2.163088 7.487193 8.826342 3.782997 4.354444 2.943701 3.727570 0.000000 9.211088 8.752452 4.107642 7.332402 5.269363 7.741704 1.111386 9.116031 2.170987 9.306491 2.781990 7.370499 8.068810 2.168644 2.165340 7.620773 6.429318 7.755054 5.139936 7.028370 0.000000 6.745893 3.417599 7.733803 4.540019 5.687858 2.185031 10.307865 1.111412 9.571397 2.144703 8.112518 2.786978 2.809457 10.503623 11.742374 5.643716 6.686028 4.374686 6.525366 3.090925 9.855346 0.000000 5.872785 2.670862 7.069201 4.455117 4.855896 2.187329 9.845079 1.108102 9.025470 2.157176 7.511838 3.520454 2.687572 9.874874 11.320402 4.729947 5.897266 3.832711 5.757705 2.550363 9.564818 1.780334 0.000000 7.528424 8.112155 2.683685 6.911170 4.634991 8.171029 2.188085 9.232593 1.108041 9.105069 2.164677 8.190704 8.759155 2.825244 2.794919 6.291840 4.887862 7.005994 3.980405 7.185435 3.090146 10.189769 9.487656 0.000000 7.477167 7.830572 2.584442 6.205648 4.633671 7.750233 2.185482 8.847803 1.107025 8.633785 2.152064 7.448331 8.488506 3.524971 2.720497 6.215242 4.783321 6.610948 3.920598 6.885890 2.517753 9.707084 9.302779 1.779989 0.000000 4.867979 2.071223 7.410280 3.647736 5.651035 3.562626 10.661472 2.191929 9.614339 1.103081 8.218960 4.146195 4.721522 11.011434 12.000573 4.378753 5.697431 3.208239 6.109658 3.843376 10.386265 2.469126 2.503429 10.061956 9.625407 0.000000 4.887571 2.123565 6.356182 2.346332 4.823483 2.869942 9.397839 2.208877 8.407842 1.103167 7.085350 2.846740 4.325302 9.911040 10.683155 4.018083 4.969602 2.520642 5.205618 3.128505 9.020199 2.570589 3.100597 8.985158 8.307752 1.807777 0.000000 6.840271 6.172377 2.121704 4.893210 2.749881 5.433501 2.832439 6.692069 2.200540 6.793008 1.106194 5.245598 6.001670 3.455255 4.234286 5.136393 4.118292 5.205664 2.727577 4.609945 2.585088 7.518745 7.122745 3.104640 2.554433 7.857450 6.584281 0.000000 6.751123 6.428184 2.118859 5.665914 2.664556 5.992961 2.926443 7.143682 2.210443 7.306252 1.104090 6.240989 6.384120 2.870808 4.352500 5.096283 4.097270 5.590485 2.685637 5.008403 3.251887 8.092719 7.310237 2.520346 3.097479 8.303185 7.347211 1.792561 0.000000 7.338563 4.696741 5.668462 4.064366 4.173528 2.192910 7.192993 3.528823 6.789241 4.186516 5.522217 1.105689 2.749654 7.547180 8.560032 5.658987 5.818151 4.555364 4.986287 2.531019 6.513940 3.787610 4.355235 7.661224 6.880503 5.205231 3.858487 4.602789 5.714820 0.000000 6.099392 3.516112 5.540475 2.651407 4.137675 2.210534 7.848312 2.877190 7.124221 2.897940 5.855052 1.104416 3.516700 8.395514 9.143005 4.681185 5.049639 3.323232 4.675965 2.501047 7.285915 3.200160 3.901416 7.903954 7.037527 3.890186 2.265568 5.087613 6.196995 1.779930 0.000000 7.569774 4.547460 7.042213 4.345455 5.378616 2.200637 8.936341 2.814316 8.429367 3.511016 7.125584 1.108210 2.842233 9.307533 10.286959 6.151530 6.669760 4.790974 6.161726 3.097736 8.270996 2.571451 3.797168 9.257571 8.451842 4.303266 3.140373 6.270194 7.312374 1.788164 1.797792 0.000000 7.457961 4.489213 6.980342 5.624520 4.701365 2.206648 8.890023 2.773109 8.419105 4.189695 6.922531 3.517931 1.106392 8.647915 10.428134 5.883334 6.616582 5.192030 5.899047 2.519593 8.536232 3.174774 2.463155 8.960571 8.898465 4.845655 4.810218 6.431307 6.515685 3.773654 4.381653 3.858637 0.000000 7.991233 5.137463 6.447739 5.518084 4.432435 2.198592 7.782715 3.503966 7.517382 4.786635 6.114016 2.787549 1.105508 7.625825 9.292736 6.226564 6.604570 5.441394 5.616377 2.508825 7.265768 3.823425 3.715846 8.222439 7.955540 5.667164 5.040643 5.413707 5.829368 2.532271 3.781503 3.199283 1.787597 0.000000 8.299289 5.076134 7.743286 5.824237 5.622488 2.201275 9.441240 2.805897 9.068123 4.280143 7.631125 2.814794 1.108030 9.373529 10.935022 6.758620 7.447116 5.727314 6.742904 3.095731 8.895132 2.628454 3.037756 9.771039 9.403887 4.922420 4.601162 6.921151 7.423060 3.103369 3.854863 2.661696 1.790768 1.787981 0.000000 9.465836 9.489773 4.616446 8.629175 5.731374 8.875778 2.197679 10.123862 2.812944 10.368005 3.442255 9.022716 9.021874 1.107286 2.846416 7.998286 6.830047 8.620872 5.602378 7.959186 3.096346 11.030099 10.252538 2.608647 3.813276 11.371001 10.378830 4.071379 3.070666 8.309428 9.042072 10.032628 9.120270 8.271084 10.006864 0.000000 9.077193 8.501692 4.254860 7.715016 4.771345 7.432242 2.218304 8.781944 2.888904 9.198773 2.831746 7.547086 7.446290 1.105302 3.520480 7.391435 6.409267 7.752494 4.975152 6.611994 2.507928 9.613255 8.949458 3.253438 3.897917 10.239294 9.209740 3.048731 2.327384 6.763901 7.701946 8.505446 7.611905 6.619433 8.382188 1.789198 0.000000 10.589530 10.170980 5.547001 9.182336 6.438852 9.044064 2.198040 10.440475 3.535739 10.836394 4.127228 8.995222 9.035753 1.105548 2.745908 8.975064 7.858934 9.337596 6.492123 8.275663 2.543062 11.228324 10.666819 3.817067 4.361515 11.895490 10.759880 4.317042 3.908010 8.123108 9.118366 9.903505 9.267897 8.139296 9.908372 1.787254 1.782304 0.000000 10.088483 10.557118 5.146572 9.180660 6.991002 10.215112 2.197409 11.435844 2.814199 11.419502 4.262237 10.037299 10.639782 2.809621 1.107165 8.853334 7.431865 9.438116 6.469908 9.326937 3.095495 12.312249 11.756884 2.616015 3.093733 12.427977 11.204573 4.815172 4.573771 9.314941 9.816439 11.026841 10.928130 9.922918 11.578263 2.662653 3.853511 3.089736 0.000000 11.058286 11.050880 5.922702 9.594846 7.471476 10.224905 2.200914 11.579165 3.510307 11.716654 4.756346 9.881102 10.509263 2.789217 1.105547 9.643349 8.301248 9.985151 7.160492 9.466246 2.512672 12.349189 11.979927 3.818014 3.738853 12.778794 11.433345 4.934043 5.088624 9.019850 9.762637 10.775614 10.908396 9.673219 11.348470 3.210512 3.785122 2.531315 1.787157 0.000000 9.951728 10.236458 5.014772 8.561982 6.897391 9.783060 2.205998 11.023352 2.773938 10.941148 4.186281 9.346896 10.324158 3.517294 1.105901 8.699221 7.270345 9.045874 6.342241 8.999585 2.524111 11.812083 11.503190 3.135715 2.491933 11.968961 10.564958 4.407930 4.848866 8.596320 9.037583 10.266172 10.782099 9.615473 11.176546 3.858864 4.387379 3.773531 1.788417 1.788809 0.000000 2.476824 2.472328 4.042945 3.272098 2.725924 4.518578 7.657961 4.477609 6.385597 3.934396 5.100993 5.390124 5.542921 7.852185 8.917215 1.099962 2.191822 2.154302 2.747071 3.605270 7.813274 5.564350 4.351871 6.446777 6.618082 4.482508 4.414548 5.328356 4.987460 5.812404 5.062302 6.323913 5.360004 5.913493 6.480679 7.866819 7.225052 8.890987 9.030869 9.828505 9.054130 0.000000 2.876646 4.545843 2.634792 3.946223 3.174494 6.296681 6.358136 6.599320 4.861445 5.904367 4.060823 6.710720 7.390430 6.843514 7.312998 2.183654 1.105015 3.486144 2.151241 5.289812 6.729324 7.651437 6.718826 4.694303 4.892734 6.548428 5.982933 4.639545 4.276948 6.856049 6.149297 7.747206 7.407046 7.475439 8.379796 6.709987 6.562371 7.943411 7.269465 8.347962 7.311779 2.586894 0.000000 3.027742 4.075534 2.634276 2.640794 3.170864 5.672152 6.332739 6.008040 4.879885 5.160056 4.054262 5.715625 6.969230 7.110925 7.278662 2.179345 1.104868 2.727533 2.146427 4.818434 6.444203 6.945248 6.411356 5.062369 4.608105 5.880140 4.930308 4.261634 4.615304 5.888630 4.953978 6.692699 7.235678 7.069801 7.845689 7.229955 6.838116 8.155219 7.464366 8.285882 7.073044 3.102624 1.780391 0.000000 1.385457 2.864602 6.131185 3.968711 5.178495 5.935573 9.943281 5.237801 8.552719 4.102502 7.409091 6.671583 7.149140 10.314126 11.076427 2.461652 3.780695 2.957201 4.962601 5.368492 10.078826 6.095075 5.127303 8.571784 8.558860 4.040986 4.549742 7.595272 7.473509 7.393087 6.127884 7.362992 6.987081 7.791715 7.851012 10.303355 9.763824 11.374406 11.161535 12.053427 11.048301 2.624995 3.998523 4.152145 0.000000 C14H26O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:14,15,12,13,9,8,11,10,17,7,6,16,19,18,5,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s2s8;s3s9;s6;s6;s7;s7;s1;s16;s2s4s16;s3s5s17;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3850993 0.1464709 0.1139925 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= 14535 NPrTT= 71352 LenC2= 12114 LenP2D= 36684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.48D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 239 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1246.37570175743 -1246.27796843294 0.097733324492 -1246.65995629197 -0.381987859030 -1246.47203141676 0.187924875207 -1246.84656574290 -0.374534326138 -1246.88635523388 -0.039789490979 -1246.88700729357 -0.000652059694 -1246.88772812475 -0.000720831179 -1246.88779169449 -0.000063569737 -1246.88781781183 -0.000026117339 -1246.88781704435 0.000000767482 -1246.88781915778 -0.000002113433 -1246.88781923112 -0.000000073339 -1246.88781948150 -0.000000250383 -1246.88781948558 -0.000000004074 -1246.88781948575 -0.000000000178 -1246.88781948585 -0.000000000095 -1246.88781948584 0.000000000005 -1246.88781949 18 1.241579950413e+03 -6.160797684978e+03 2.055495826707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209560 IEndB= 209560 NGot= 402653184 MDV= 402523015 LenX= 402523015 LenY= 402460074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.98D+02 4.52D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 6.95D+01 2.48D+00. 135 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.12D-01 8.67D-02. 135 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 8.95D-05 6.84D-04. 63 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 7.01D-09 5.60D-06. 4 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.14D-13 4.66D-08. 1 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.66D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 608 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.871 -6.177 192.016 -9.763 -2.976 143.699 303.882 4.042 305.647 -32.033 -7.465 261.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4325.100S 2017-07-31T12:14:52.000+02:00 -88.09140 -18.80958 -18.80646 -18.76668 -18.76288 -10.03519 -10.03281 -9.95942 -9.95562 -9.95110 -9.92773 -9.91122 -9.90011 -9.89491 -9.89105 -9.88675 -9.88555 -9.87303 -9.86741 -7.69314 -5.71653 -5.71205 -5.70134 -1.01291 -1.00746 -0.93545 -0.93237 -0.76464 -0.74278 -0.72838 -0.69514 -0.67331 -0.66433 -0.61764 -0.61497 -0.60140 -0.58430 -0.56024 -0.51747 -0.50816 -0.49557 -0.48419 -0.47016 -0.46259 -0.44034 -0.42545 -0.42143 -0.41349 -0.40615 -0.39976 -0.39303 -0.38686 -0.38302 -0.37815 -0.36881 -0.36268 -0.35369 -0.35102 -0.34229 -0.33734 -0.33313 -0.32821 -0.32675 -0.31554 -0.31436 -0.30835 -0.30107 -0.29561 -0.29217 -0.28767 -0.28429 -0.27957 -0.27247 -0.26872 -0.26039 -0.25190 -0.23881 -0.23429 -0.20967 -0.06531 -0.05011 0.00106 0.02048 0.04410 0.05535 0.07962 0.09035 0.09451 0.09781 0.10824 0.10985 0.11812 0.12339 0.12412 0.12635 0.13043 0.13397 0.13727 0.13962 0.14899 0.15353 0.15599 0.16052 0.16403 0.16468 0.17223 0.17401 0.17647 0.17779 0.18374 0.18976 0.19297 0.19551 0.19873 0.20622 0.20763 0.21278 0.21744 0.22596 0.22771 0.23820 0.24550 0.25042 0.25356 0.26421 0.26766 0.27330 0.28771 0.29210 0.29819 0.29979 0.30791 0.31311 0.31500 0.31900 0.32818 0.33211 0.33908 0.35253 0.35573 0.35724 0.36039 0.36771 0.36872 0.37996 0.39166 0.40140 0.40657 0.41263 0.42915 0.44256 0.44971 0.45207 0.45547 0.46105 0.46479 0.47289 0.48206 0.48413 0.49034 0.49619 0.50410 0.51283 0.52856 0.53423 0.54419 0.57006 0.60629 0.61642 0.64067 0.67203 0.68531 0.70468 0.72680 0.75721 0.77151 0.78101 0.79542 0.82788 0.84070 0.85165 0.86071 0.88748 0.89239 0.90864 0.91392 0.93024 0.93921 0.95021 0.95472 0.96211 0.98349 0.98709 0.99383 1.01896 1.03274 1.03736 1.04319 1.05496 1.06516 1.07045 1.07734 1.09835 1.11222 1.11536 1.12773 1.13759 1.14665 1.15666 1.16020 1.16698 1.18952 1.19367 1.20722 1.24268 1.24838 1.28182 1.29335 1.30927 1.35639 1.40354 1.41138 1.41780 1.67923 1.72323 1.74120 1.76277 5.10801 5.14640 5.18572 7.36346 22.37488 22.42368 22.47285 22.48412 22.55901 22.57171 22.57577 22.62839 22.64173 22.65046 22.65105 22.65523 22.66346 22.68868 41.50661 41.52161 41.54182 41.56390 191.59274 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.003633 -0.266508 -0.259588 -0.242508 -0.252354 -0.032314 -0.024086 -0.356362 -0.387415 -0.334344 -0.291930 -0.722864 -0.710147 -0.711296 -0.706126 -0.635368 -0.479488 0.368175 0.276459 0.253379 0.196024 0.189064 0.212360 0.205289 0.216009 0.218914 0.244644 0.225995 0.238309 0.211317 0.249882 0.193300 0.211337 0.216337 0.197780 0.207816 0.220409 0.215447 0.207674 0.214958 0.215808 0.321950 0.269241 0.284629 0.126562 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 19 S O O O O C C C C C C C C C C C C C C 0.130195 -0.266508 -0.259588 -0.242508 -0.252354 0.221065 0.171937 0.045061 0.033883 0.129214 0.172373 -0.068366 -0.084693 -0.067624 -0.067686 -0.313418 0.074383 0.368175 0.276459 0.00000 -3.79090468e-01 3.79277673e-01 -4.68080170e-01 2.13870839e+02 -6.17669266e+00 1.92015735e+02 -9.76275990e+00 -2.97568679e+00 1.43698718e+02 -6.6658 -0.0006 0.0017 0.0019 2.7549 3.4184 16.5260 21.0905 29.3305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2258 20.7296 28.8909 35.2068 48.2294 54.8562 62.1380 70.8040 81.4739 105.3313 117.1132 132.0948 137.1592 172.2955 181.4247 197.6534 201.4085 208.4749 215.2560 230.7571 234.7783 245.4381 252.3417 279.7493 316.1862 329.7408 354.5095 377.2369 381.7277 410.0495 434.6027 440.3763 496.6422 531.5876 539.9332 592.8646 648.8195 675.6121 754.7632 765.1906 776.4775 785.6593 814.4514 831.4126 845.0683 887.5172 910.1079 913.7357 916.4488 925.7635 932.0169 943.8167 954.3740 957.7108 981.3025 982.4354 1006.0427 1046.0722 1079.3271 1106.0954 1126.5216 1136.9747 1141.0349 1150.8950 1151.8428 1152.5296 1178.2305 1179.0464 1182.6448 1207.5092 1211.1175 1228.6880 1249.8095 1275.8381 1277.8085 1314.8886 1323.3144 1329.3460 1332.6995 1338.4148 1348.6104 1360.9319 1361.9021 1373.8736 1377.0986 1379.9108 1395.5923 1397.1590 1427.5263 1441.8376 1460.2980 1462.5430 1465.7238 1469.5878 1473.6400 1474.3122 1480.3728 1480.5560 1484.3102 1490.8543 1498.0407 1626.2904 1640.0512 2445.8199 2958.4740 2961.9312 2964.2934 2968.7315 2969.1773 2971.9586 2985.9867 2992.4567 3005.1367 3020.3232 3023.2517 3034.3994 3041.4153 3056.0308 3061.9526 3064.3617 3068.4411 3070.4092 3070.9389 3074.4820 3076.2280 3079.0538 3081.4830 3095.6976 3100.8862 4.1864 3.9784 2.9030 4.0627 5.8686 4.6913 3.1085 3.5166 7.5357 2.2248 3.3293 6.2006 3.1448 3.3274 5.0244 1.2226 1.2019 1.1063 1.9736 2.1504 1.4857 1.3757 1.9886 7.0949 2.8122 3.1811 2.8675 2.1547 2.4050 2.0779 2.6504 2.4334 2.8314 2.7189 3.5407 6.8350 6.0420 6.3011 2.6310 3.6566 1.4772 2.6631 1.9264 1.6994 2.2366 4.6898 1.9757 2.1006 1.1737 1.2880 2.0742 1.9964 1.5806 1.3635 1.6553 2.5330 1.6962 2.2423 2.9946 3.7166 2.4278 2.0798 2.3540 2.1424 1.6342 2.1755 1.6803 1.7794 1.4351 1.3918 1.3770 1.2464 1.2955 1.1600 1.2201 1.5151 1.2098 1.4504 1.4144 1.4192 1.5422 1.5092 1.4481 1.5166 1.2067 1.2724 1.2175 1.2171 1.0919 1.0856 1.0777 1.0879 1.0541 1.0485 1.0589 1.0495 1.0621 1.0760 1.0639 1.0494 1.0493 9.5734 9.3506 1.0382 1.0830 1.0578 1.0385 1.0396 1.0356 1.0364 1.0602 1.0813 1.0577 1.0605 1.0837 1.0723 1.1016 1.0986 1.0995 1.0984 1.1005 1.0991 1.0990 1.0992 1.0976 1.0993 1.1066 1.0887 1.1084 0.0006 0.0010 0.0014 0.0030 0.0080 0.0083 0.0071 0.0104 0.0295 0.0145 0.0269 0.0637 0.0349 0.0582 0.0974 0.0281 0.0287 0.0283 0.0539 0.0675 0.0482 0.0488 0.0746 0.3271 0.1656 0.2038 0.2123 0.1807 0.2065 0.2058 0.2949 0.2780 0.4115 0.4527 0.6082 1.4155 1.4986 1.6946 0.8830 1.2615 0.5247 0.9685 0.7529 0.6921 0.9411 2.1765 0.9642 1.0333 0.5808 0.6504 1.0616 1.0478 0.8482 0.7369 0.9391 1.4404 1.0115 1.4457 2.0554 2.6790 1.8153 1.5841 1.8057 1.6720 1.2774 1.7026 1.3743 1.4575 1.1826 1.1956 1.1900 1.1086 1.1922 1.1125 1.1738 1.5433 1.2482 1.5101 1.4801 1.4979 1.6526 1.6469 1.5825 1.6866 1.3483 1.4275 1.3971 1.3998 1.3110 1.3297 1.3540 1.3710 1.3343 1.3342 1.3548 1.3441 1.3714 1.3897 1.3810 1.3743 1.3874 14.9181 14.8184 3.6592 5.5849 5.4678 5.3764 5.3984 5.3789 5.3936 5.5695 5.7052 5.6279 5.7000 5.8362 5.8174 6.0037 6.0452 6.0738 6.0769 6.1047 6.1047 6.1067 6.1218 6.1200 6.1403 6.1908 6.1472 6.2792 0.3177 0.6297 0.1665 0.5383 1.2184 0.4527 0.3085 0.1521 1.3500 0.1826 0.6519 1.9054 1.2739 7.1147 1.4477 1.0742 22.7006 6.9242 3.3208 5.1472 1.8631 1.4325 3.2002 12.8801 2.5154 15.3378 4.6268 1.7439 6.1561 3.7745 1.6490 9.8788 4.3860 0.6773 8.2129 13.6424 7.2165 2.9431 3.4540 5.8423 4.8801 4.0046 0.9521 5.6217 7.4030 17.3781 0.2335 18.3969 3.0847 10.5539 4.8830 48.9142 15.7409 0.2627 2.3256 27.7978 6.0621 21.2717 26.7222 123.5017 358.1052 33.1243 1.6896 109.3558 4.9300 91.9241 18.6307 8.7019 40.7305 28.5378 1.9984 6.7459 4.5898 2.3522 0.4781 110.7328 2.2528 6.5535 4.4555 13.1389 45.7966 3.0525 18.1875 13.7584 17.9282 10.7066 19.0404 13.3272 42.7113 4.8441 0.9558 14.3692 4.8082 1.9404 7.1534 14.2114 5.0519 10.6813 3.6434 27.3409 20.1439 229.7781 124.1762 17.8263 15.9194 19.8600 47.2863 38.1525 37.5332 22.2045 20.4548 7.1681 22.9011 9.5589 16.8279 44.2684 4.7900 15.5926 10.6002 70.2659 26.0912 73.2241 45.4474 73.2580 0.5455 36.1503 55.2301 1.8319 13.8290 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.01 -0.02 0.00 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