Gaussian 09 GINC-KIMIK2077 CBGUSER 000217742 EM64L-G09RevD.01 30-Nov-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 396.3549999999997 0 1 AuxInfo=1/0/N:11,13,12,14,21,23,22,24,25,26,27,28,9,10,19,20,15,16,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:40SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s3s7;s4s7;s5s8;s6s8;s1;s2;s11s19;s12s20;s13s19;s14s20;s15;s16s25;s17;s18s27;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31910.inp" -scrdir="/scratch/" chk=000217742.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217742 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 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 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 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 23 24 25 25 26 27 27 28 2 19 20 15 16 17 18 9 15 16 10 17 18 11 13 12 14 21 29 22 30 23 31 24 32 25 26 27 28 21 23 22 24 33 34 35 36 26 37 38 28 39 40 2.0535 1.7475 1.7475 1.1983 1.1982 1.1982 1.1983 1.4406 1.4542 1.4543 1.4406 1.4543 1.4542 1.4082 1.4082 1.4082 1.4082 1.3952 1.0936 1.3952 1.0937 1.3952 1.0937 1.3952 1.0936 1.5146 1.5146 1.5146 1.5146 1.3978 1.3979 1.3979 1.3978 1.093 1.0932 1.0932 1.093 1.3352 1.081 1.081 1.3352 1.081 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 1 9 9 15 10 10 17 7 7 11 8 8 12 9 9 21 10 10 22 9 9 23 10 10 24 3 3 7 4 4 7 5 5 8 6 6 8 1 1 21 2 2 22 11 11 19 12 12 20 13 13 19 14 14 20 15 15 26 16 16 25 17 17 28 18 18 27 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 20 15 16 16 17 18 18 11 13 13 12 14 14 21 29 29 22 30 30 23 31 31 24 32 32 7 25 25 7 26 26 8 27 27 8 28 28 21 23 23 22 24 24 19 33 33 20 34 34 19 35 35 20 36 36 26 37 37 25 38 38 28 39 39 27 40 40 105.1946 105.1929 125.2908 125.2983 109.4109 125.2982 125.2906 109.4111 119.7905 119.8171 120.3925 119.817 119.7906 120.3924 119.5486 121.0976 119.3526 119.5438 121.1013 119.3534 119.5438 121.1015 119.3532 119.5487 121.0976 119.3525 126.0334 128.724 105.2425 126.0229 128.7377 105.2392 126.0229 128.7379 105.2391 126.0333 128.7242 105.2424 119.6343 119.4753 120.8322 119.4715 119.638 120.8322 119.8391 119.5419 120.619 119.8427 119.5275 120.6297 119.8427 119.5274 120.6297 119.8391 119.542 120.6189 110.053 119.815 130.132 110.0538 119.8134 130.1328 110.0538 119.8134 130.1327 110.053 119.815 130.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 2 2 1 1 15 15 16 16 9 9 16 16 9 9 15 15 17 17 18 18 10 10 18 18 10 10 17 17 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 3 3 7 7 4 4 7 7 5 5 8 8 6 6 8 8 1 1 23 23 1 1 21 21 2 2 24 24 2 2 22 22 15 15 37 37 17 17 39 39 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 2 19 19 20 20 9 9 9 9 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 20 21 23 22 24 11 13 11 13 3 25 3 25 4 26 4 26 12 14 12 14 5 27 5 27 6 28 6 28 21 29 21 29 23 31 23 31 22 30 22 30 24 32 24 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 26 37 26 37 25 38 25 38 28 39 28 39 27 40 27 40 11 33 11 33 13 35 13 35 12 34 12 34 14 36 14 36 16 38 16 38 18 40 18 40 -81.5663 -90.4271 92.3238 92.3602 -90.3903 -13.9406 166.1055 166.1261 -13.8278 0.1591 -179.9198 -179.8985 0.0225 0.1423 -179.9491 -179.8 0.1086 -13.8303 166.1235 166.1018 -13.9444 0.1409 -179.9507 -179.8004 0.108 0.1618 -179.9185 -179.8969 0.0228 179.9349 0.3457 -0.1114 -179.7007 -179.9904 0.4676 0.056 -179.486 -179.9908 0.4672 0.0556 -179.4864 179.9343 0.3455 -0.1121 -179.701 -0.0858 179.8738 179.5106 -0.5297 0.1973 -179.9263 179.7473 -0.3762 0.1963 -179.9273 179.7463 -0.3772 -0.0846 179.8752 179.5114 -0.5287 179.7515 -0.1855 -0.1667 179.8963 179.6856 -0.2588 -0.2196 179.8359 179.6862 -0.2586 -0.2188 179.8364 179.7504 -0.187 -0.1664 179.8962 -176.8689 3.1718 0.3421 -179.6172 176.8175 -3.0576 -0.398 179.727 176.8175 -3.0576 -0.3984 179.7265 -176.8698 3.1707 0.3414 -179.618 0.2395 -179.8235 -179.832 0.105 0.2388 -179.8322 -179.8238 0.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 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= 20100 NPrTT= 103000 LenC2= 15060 LenP2D= 45568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.63D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00769 0.00802 0.00857 0.00942 0.01023 0.01034 0.01064 0.01066 0.01154 0.01488 0.01517 0.01651 0.01668 0.01736 0.01859 0.01925 0.01934 0.02005 0.02028 0.02054 0.02057 0.02074 0.02087 0.02109 0.02111 0.02119 0.02124 0.02135 0.02136 0.02137 0.02142 0.02193 0.02197 0.02911 0.04408 0.04750 0.06762 0.13784 0.15799 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16029 0.16030 0.16407 0.22000 0.22033 0.22706 0.22709 0.22973 0.22984 0.23313 0.23999 0.24780 0.24798 0.24958 0.24987 0.24998 0.24999 0.25000 0.25004 0.25014 0.25040 0.25089 0.25432 0.27877 0.29729 0.29760 0.30698 0.30728 0.30930 0.33990 0.34375 0.34394 0.34404 0.34447 0.34456 0.34470 0.34477 0.35483 0.35851 0.35875 0.35875 0.35876 0.35924 0.36169 0.37011 0.39229 0.39499 0.40393 0.41320 0.41330 0.41680 0.43561 0.44007 0.44786 0.45291 0.45859 0.46080 0.46262 0.46427 0.48599 0.55529 0.55617 0.86758 1.05698 1.05733 1.05816 RFO step: Lambda=-7.55231717D-07. 1 2 3 0.00222547 0.00000210 0.00000000 0.00000117 0.00000037 0.00000037 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4.42477 3.45718 3.45705 2.36745 2.36745 2.36746 2.36744 2.71520 2.71799 2.71796 2.71517 2.71805 2.71798 2.68206 2.68094 2.68089 2.68211 2.66085 2.06330 2.66258 2.06348 2.66251 2.06348 2.66084 2.06331 2.84222 2.84209 2.84204 2.84219 2.67709 2.67823 2.67819 2.67712 2.06775 2.06814 2.06819 2.06777 2.56735 2.05956 2.05955 2.56735 2.05956 2.05956 1.77207 1.77194 2.19132 2.18941 1.90245 2.18945 2.19128 1.90246 2.09243 2.09293 2.09782 2.09291 2.09246 2.09781 2.08890 2.10044 2.09376 2.08881 2.10187 2.09244 2.08880 2.10189 2.09244 2.08888 2.10044 2.09378 2.20747 2.21842 1.85726 2.20668 2.21906 1.85742 2.20664 2.21908 1.85740 2.20744 2.21849 1.85725 2.09796 2.09701 2.08761 2.09675 2.09826 2.08757 2.10192 2.09556 2.08568 2.10130 2.09464 2.08719 2.10129 2.09458 2.08727 2.10196 2.09553 2.08568 1.90390 2.11747 2.26181 1.90373 2.11759 2.26186 1.90374 2.11759 2.26184 1.90393 2.11749 2.26177 -1.47982 -1.59910 1.57981 1.58702 -1.59201 -0.57751 2.56328 2.56125 -0.58115 -0.00611 -3.13945 3.13793 0.00459 -0.00828 3.13993 3.13087 -0.00410 -0.58088 2.56194 2.56235 -0.57801 -0.01036 -3.14072 3.12982 -0.00054 -0.00351 3.14117 3.13950 0.00099 -3.14078 0.01429 0.00162 -3.12649 3.13589 0.00558 -0.00650 -3.13682 3.13625 0.00613 -0.00657 -3.13669 -3.14159 0.01388 0.00123 -3.12649 0.00420 3.13846 3.13236 -0.01657 0.00598 3.13651 3.13617 -0.01648 0.00561 3.13643 3.13599 -0.01638 0.00473 3.13909 3.13250 -0.01633 -3.13664 0.00302 -0.00337 3.13630 -3.13294 0.00564 0.00197 3.14055 -3.13043 0.00805 -0.00017 3.13830 -3.13959 0.00011 -0.00111 3.13860 -3.10957 0.03932 -0.00509 -3.13939 3.10464 -0.02622 0.00015 -3.13072 3.10429 -0.02628 -0.00009 -3.13067 -3.10967 0.03912 -0.00531 -3.13972 0.00085 -3.13740 -3.13860 0.00633 0.00078 -3.13872 -3.13736 0.00633 0.00000 0.00002 0.00002 -0.00006 -0.00004 -0.00004 -0.00006 0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00007 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00007 0.00004 -0.00007 -0.00003 0.00006 -0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00008 0.00003 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-0.00039 0.00074 0.00088 0.00011 0.00032 -0.00117 -0.00096 -0.00038 0.00003 -0.00075 -0.00034 0.00041 0.00044 0.00078 0.00081 0.00038 0.00039 0.00070 0.00071 -0.00042 -0.00003 -0.00074 -0.00034 0.00027 0.00016 -0.00001 -0.00012 0.00027 0.00003 0.00011 -0.00012 -0.00041 0.00020 0.00021 0.00005 0.00005 0.00005 0.00005 0.00006 -0.00007 -0.00009 0.00007 -0.00009 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 0.00005 0.00002 0.00006 0.00001 0.00006 0.00001 0.00006 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00008 -0.00008 -0.00008 -0.00008 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00024 -0.00026 -0.00008 0.00001 0.00007 -0.00002 -0.00004 0.00006 -0.00010 -0.00004 0.00015 -0.00005 -0.00009 0.00015 -0.00005 -0.00001 0.00007 -0.00005 -0.00001 0.00006 -0.00006 -0.00001 0.00007 -0.00006 0.00000 0.00006 -0.00005 0.00009 -0.00002 -0.00005 0.00005 -0.00002 -0.00004 0.00009 -0.00002 -0.00005 0.00007 -0.00003 -0.00013 -0.00009 0.00022 -0.00007 -0.00015 0.00022 -0.00013 0.00003 0.00010 -0.00014 0.00005 0.00009 -0.00013 0.00004 0.00009 -0.00013 0.00003 0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00071 0.00024 0.00016 0.00007 0.00019 -0.00102 -0.00112 -0.00092 -0.00102 0.00123 -0.00164 0.00114 -0.00173 -0.00090 0.00157 -0.00081 0.00165 -0.00125 -0.00128 -0.00076 -0.00079 0.00136 -0.00234 0.00093 -0.00277 -0.00137 0.00233 -0.00094 0.00276 -0.00003 -0.00004 0.00007 0.00006 0.00000 0.00004 -0.00010 -0.00007 -0.00013 -0.00007 -0.00010 -0.00004 0.00011 0.00008 0.00008 0.00005 0.00005 -0.00001 0.00006 0.00000 0.00001 0.00006 -0.00006 -0.00001 0.00000 0.00006 -0.00003 0.00002 0.00004 -0.00002 0.00007 0.00001 -0.00174 -0.00175 0.00115 0.00114 0.00156 0.00144 -0.00093 -0.00105 -0.00202 -0.00200 0.00171 0.00173 0.00204 0.00201 -0.00169 -0.00172 -0.00022 -0.00016 -0.00015 -0.00009 0.00020 0.00014 0.00012 0.00007 0.00022 0.00017 0.00011 0.00006 -0.00025 -0.00019 -0.00014 -0.00008 -0.00013 0.00000 -0.00012 0.00001 -0.00001 0.00002 -0.00004 -0.00001 4.42436 3.45739 3.45726 2.36750 2.36751 2.36751 2.36749 2.71527 2.71791 2.71787 2.71524 2.71796 2.71791 2.68198 2.68087 2.68082 2.68203 2.66090 2.06332 2.66264 2.06349 2.66258 2.06349 2.66090 2.06333 2.84220 2.84207 2.84202 2.84218 2.67701 2.67814 2.67810 2.67704 2.06772 2.06811 2.06816 2.06774 2.56737 2.05954 2.05954 2.56737 2.05955 2.05954 1.77182 1.77168 2.19124 2.18943 1.90252 2.18943 2.19124 1.90251 2.09233 2.09289 2.09797 2.09285 2.09237 2.09796 2.08885 2.10043 2.09383 2.08876 2.10186 2.09251 2.08875 2.10188 2.09250 2.08882 2.10044 2.09384 2.20743 2.21851 1.85724 2.20663 2.21911 1.85740 2.20660 2.21917 1.85738 2.20739 2.21856 1.85722 2.09783 2.09692 2.08783 2.09668 2.09811 2.08780 2.10179 2.09559 2.08578 2.10117 2.09469 2.08728 2.10116 2.09462 2.08736 2.10183 2.09556 2.08577 1.90390 2.11749 2.26180 1.90373 2.11761 2.26185 1.90373 2.11761 2.26184 1.90392 2.11751 2.26175 -1.47910 -1.59885 1.57997 1.58709 -1.59182 -0.57853 2.56216 2.56033 -0.58217 -0.00488 -3.14109 3.13907 0.00286 -0.00918 3.14150 3.13006 -0.00245 -0.58213 2.56066 2.56160 -0.57880 -0.00900 3.14012 3.13075 -0.00331 -0.00487 -3.13969 3.13856 0.00374 -3.14081 0.01425 0.00169 -3.12643 3.13590 0.00561 -0.00661 -3.13689 3.13612 0.00606 -0.00667 -3.13673 -3.14149 0.01396 0.00130 -3.12644 0.00425 3.13845 3.13242 -0.01657 0.00599 3.13657 3.13612 -0.01649 0.00562 3.13649 3.13596 -0.01635 0.00477 3.13907 3.13257 -0.01632 -3.13838 0.00127 -0.00222 3.13744 -3.13138 0.00708 0.00104 3.13950 -3.13245 0.00605 0.00154 3.14004 -3.13755 0.00213 -0.00279 3.13688 -3.10979 0.03915 -0.00524 -3.13948 3.10484 -0.02608 0.00027 -3.13065 3.10452 -0.02611 0.00002 -3.13060 -3.10992 0.03893 -0.00545 -3.13979 0.00072 -3.13740 -3.13873 0.00634 0.00077 -3.13870 -3.13740 0.00632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000026 0.007252 0.002226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.996387e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 23 24 25 25 26 27 27 28 2 19 20 15 16 17 18 9 15 16 10 17 18 11 13 12 14 21 29 22 30 23 31 24 32 25 26 27 28 21 23 22 24 33 34 35 36 26 37 38 28 39 40 2.3415 1.8295 1.8294 1.2528 1.2528 1.2528 1.2528 1.4368 1.4383 1.4383 1.4368 1.4383 1.4383 1.4193 1.4187 1.4187 1.4193 1.4081 1.0919 1.409 1.0919 1.4089 1.0919 1.4081 1.0919 1.504 1.504 1.5039 1.504 1.4167 1.4173 1.4172 1.4167 1.0942 1.0944 1.0944 1.0942 1.3586 1.0899 1.0899 1.3586 1.0899 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 1 9 9 15 10 10 17 7 7 11 8 8 12 9 9 21 10 10 22 9 9 23 10 10 24 3 3 7 4 4 7 5 5 8 6 6 8 1 1 21 2 2 22 11 11 19 12 12 20 13 13 19 14 14 20 15 15 26 16 16 25 17 17 28 18 18 27 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 20 15 16 16 17 18 18 11 13 13 12 14 14 21 29 29 22 30 30 23 31 31 24 32 32 7 25 25 7 26 26 8 27 27 8 28 28 21 23 23 22 24 24 19 33 33 20 34 34 19 35 35 20 36 36 26 37 37 25 38 38 28 39 39 27 40 40 101.5319 101.5248 125.5534 125.4442 109.0023 125.4464 125.5509 109.0027 119.8877 119.9162 120.1961 119.9149 119.8893 120.1958 119.6852 120.3464 119.9638 119.6801 120.4284 119.8882 119.6797 120.4293 119.8878 119.6841 120.3464 119.9647 126.4788 127.1061 106.4131 126.4334 127.1429 106.4225 126.4312 127.1441 106.4211 126.4772 127.1101 106.4125 120.2044 120.1501 119.6112 120.1351 120.2212 119.6092 120.4313 120.0665 119.5009 120.3959 120.0139 119.5872 120.395 120.0103 119.5918 120.4333 120.065 119.5004 109.0856 121.3221 129.5922 109.0758 121.329 129.5949 109.0765 121.3291 129.5941 109.0871 121.3231 129.5897 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 2 2 1 1 15 15 16 16 9 9 16 16 9 9 15 15 17 17 18 18 10 10 18 18 10 10 17 17 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 3 3 7 7 4 4 7 7 5 5 8 8 6 6 8 8 1 1 23 23 1 1 21 21 2 2 24 24 2 2 22 22 15 15 37 37 17 17 39 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 2 19 19 20 20 9 9 9 9 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 20 21 23 22 24 11 13 11 13 3 25 3 25 4 26 4 26 12 14 12 14 5 27 5 27 6 28 6 28 21 29 21 29 23 31 23 31 22 30 22 30 24 32 24 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 26 37 26 37 25 38 25 38 28 39 28 39 27 40 27 40 11 33 11 33 13 35 13 35 12 34 12 34 14 36 14 36 16 38 16 38 18 40 18 -84.7873 -91.6216 90.5167 90.9295 -91.2155 -33.0888 146.8651 146.7487 -33.2974 -0.3498 -179.8771 179.7902 0.2629 -0.4742 179.9048 179.3859 -0.2351 -33.2817 146.7884 146.8121 -33.1178 -0.5936 180.0498 179.3257 -0.031 -0.2009 -180.0244 179.8799 0.0565 -179.9536 0.819 0.0927 -179.1348 179.6735 0.3195 -0.3727 -179.7267 179.6941 0.3511 -0.3762 -179.7193 -180.0 0.7951 0.0703 -179.1346 0.2406 179.8203 179.471 -0.9493 0.3429 179.709 179.6895 -0.9443 0.3215 179.7041 179.679 -0.9383 0.271 179.8566 179.479 -0.9354 -179.7162 0.1731 -0.1929 179.6965 -179.5044 0.3229 0.1131 179.9404 -179.3603 0.461 -0.0097 179.8116 -179.8854 0.0065 -0.0634 179.8285 -178.1652 2.2527 -0.2919 -179.874 177.8829 -1.5023 0.0084 -179.3768 177.863 -1.5059 -0.0051 -179.3739 -178.1707 2.2414 -0.3045 -179.8924 0.0488 -179.7598 -179.8286 0.3628 0.0446 -179.8355 -179.7572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.3549999999997 AuxInfo=1/0/N:11,13,12,14,21,23,22,24,25,26,27,28,9,10,19,20,15,16,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:40SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s3s7;s4s7;s5s8;s6s8;s1;s2;s11s19;s12s20;s13s19;s14s20;s15;s16s25;s17;s18s27;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1.252796 10.883650 1.438291 9.952165 2.556595 10.441748 3.764790 8.719539 3.058419 12.310046 10.697989 2.341942 0.000000 1.829463 3.246877 5.274821 5.267843 7.120310 8.860482 4.265330 7.278904 2.828509 6.018963 2.451578 5.159865 2.452420 5.950187 5.234701 5.231707 7.687829 8.536064 0.000000 3.246668 1.829391 8.863157 7.116846 5.268243 5.274408 7.278707 4.265350 6.018970 2.828546 5.954162 2.452441 5.155337 2.451612 8.537070 7.685853 5.231950 5.234529 3.909477 0.000000 2.821624 3.997878 4.272775 5.280498 8.274813 10.106353 3.757583 8.522725 2.444666 7.247942 1.408061 6.269921 2.830155 7.213137 4.441588 4.951168 8.902226 9.793905 1.416655 4.999792 0.000000 3.988686 2.821081 8.452761 6.054566 4.268943 5.286832 6.596718 3.758139 5.500246 2.444858 5.711939 1.408974 4.570414 2.830195 7.943354 6.773041 4.440060 4.953856 4.021169 1.417236 5.057984 0.000000 2.821369 3.984034 5.286996 4.268524 6.054476 8.445332 3.758152 6.592192 2.444849 5.495042 2.830191 4.569948 1.408942 5.702761 4.954099 4.439994 6.770938 7.937711 1.417256 4.015551 2.449417 3.722398 0.000000 3.992879 2.821806 10.103982 8.269717 5.280737 4.272145 8.518882 3.757585 7.244012 2.444670 7.212875 2.830135 6.261615 1.408055 9.790700 8.897686 4.951469 4.441502 4.995261 1.416672 6.187615 2.449389 5.048427 0.000000 8.376838 9.275136 2.470864 3.538959 10.091324 13.735873 2.356551 11.543486 3.755556 10.739116 4.466747 9.469936 4.768060 11.376119 1.504039 2.333073 11.198263 12.978913 6.557845 9.595889 5.858582 8.839000 6.091531 10.851499 0.000000 8.379902 9.090954 3.538962 2.471191 9.094270 12.949140 2.356627 10.692478 3.755111 10.003958 4.769112 8.722279 4.464851 10.776582 2.333273 1.503969 10.237314 12.121722 6.556495 9.168910 6.090909 8.254416 5.857169 10.395817 1.358584 0.000000 9.091769 8.379930 12.948210 9.096190 2.471186 3.538986 10.692858 2.356626 10.004596 3.755102 10.780411 4.465343 8.719037 4.768684 12.121415 10.238335 1.503944 2.333282 9.169673 6.556596 10.399679 5.857595 8.251183 6.090623 12.556766 11.543331 0.000000 9.273708 8.376676 13.735116 10.093217 3.538950 2.470887 11.543819 2.356524 10.739275 3.755503 11.379703 4.768419 9.465529 4.466214 12.978785 11.199384 2.333063 1.504023 9.595167 6.557753 10.854708 6.091800 8.833957 5.858096 13.514632 12.557412 1.358584 0.000000 4.991674 5.924835 2.427517 4.809991 9.503914 11.874323 2.704017 10.110178 2.184572 8.924071 1.091852 7.768382 3.450832 9.098127 2.787788 4.042170 10.297721 11.452380 3.439686 6.873097 2.170366 6.649334 3.922001 8.160285 4.198059 4.753163 11.796676 12.398777 0.000000 5.911084 4.991302 9.289190 5.808868 2.434874 4.812601 7.096874 2.705374 6.321318 2.184970 6.941854 1.091946 5.249416 3.451599 8.525696 6.830540 2.790764 4.042877 5.612241 3.440214 6.627758 2.170455 4.830883 3.922069 9.112289 8.242081 4.198368 4.752687 7.883183 0.000000 4.991564 5.905234 4.812479 2.434439 5.803925 9.279903 2.705450 7.089064 2.185003 6.313072 3.451604 5.245565 1.091946 6.930486 4.043198 2.791049 6.824327 8.517395 3.440196 5.604892 3.922088 4.827602 2.170422 6.616862 4.751966 4.197487 8.235453 9.104472 4.356890 5.045905 0.000000 5.918752 4.991869 11.868309 9.498733 4.809857 2.426946 10.104383 2.704064 8.918249 2.184601 9.095945 3.450830 7.758230 1.091858 11.446454 10.292169 4.042443 2.788124 6.867068 3.439727 8.158352 3.922011 6.638412 2.170376 12.392884 11.791001 4.752372 4.197131 10.098822 4.356886 7.870100 0.000000 2.944186 4.015529 4.739067 6.286766 9.141279 10.578849 4.642345 9.177706 3.438516 7.837950 2.173415 6.927641 3.924338 7.648364 5.121814 5.891885 9.681282 10.380856 2.175056 5.347949 1.094207 5.623376 3.438769 6.490031 6.571008 6.935210 11.168834 11.527574 2.501643 7.380849 5.016259 8.554576 0.000000 4.007586 2.944491 7.592233 5.224790 4.736360 6.292659 5.721749 4.642571 4.695740 3.438438 4.915441 2.173844 3.934851 3.924570 7.050945 5.890931 5.120333 5.893911 3.610268 2.176682 4.432662 1.094413 3.311745 3.439419 7.916286 7.345510 6.569364 6.935221 5.796698 2.500587 4.255644 5.016359 5.049850 0.000000 2.945002 3.999255 6.292767 4.735815 5.221967 7.578977 4.642580 5.712165 3.438434 4.684824 3.924591 3.928571 2.173798 4.900640 5.894206 5.120300 5.885071 7.040072 2.176771 3.599107 3.439492 3.305680 1.094439 4.417724 6.934740 6.568691 7.338243 7.906433 5.016374 4.253651 2.500501 5.780630 4.339858 3.194286 0.000000 4.007029 2.944538 10.573884 9.134655 6.287074 4.738176 9.171647 4.642360 7.831649 3.438528 7.645349 3.924330 6.917452 2.173404 10.375283 9.674891 5.892298 5.121730 5.340616 2.175075 6.487113 3.438754 5.611863 1.094219 11.522169 11.163039 6.934765 6.570280 8.553725 5.016253 7.368586 2.501635 6.635827 4.339787 5.033862 0.000000 9.289939 10.238128 2.827236 4.580056 11.157913 14.825012 3.387473 12.632549 4.737209 11.826705 5.296652 10.555744 5.803627 12.449896 2.270294 3.404220 12.274976 14.068105 7.490039 10.634985 6.693216 9.905704 7.100808 11.898733 1.089872 2.218312 13.623152 14.594215 4.869181 10.196289 5.807030 13.465976 7.313740 8.972526 7.963743 12.544821 0.000000 9.295524 9.897337 4.579975 2.827911 9.263947 13.315982 3.387567 11.014104 4.736479 10.441500 5.804770 9.159970 5.294046 11.319671 3.404409 2.270302 10.441367 12.425593 7.487622 9.842998 7.099769 8.826027 6.690626 11.044896 2.218333 1.089869 11.670641 12.748440 5.809131 8.568005 4.868016 12.324527 7.964092 7.929030 7.310007 11.869608 2.747820 0.000000 9.898796 9.295645 13.314689 9.266644 2.827920 4.579999 11.014652 3.387578 10.442405 4.736490 11.323550 5.294820 9.157378 5.804168 12.425183 10.442828 2.270284 3.404417 9.844244 7.487803 11.048874 6.691315 8.823640 7.099375 12.747555 11.670677 1.089874 2.218330 12.330074 4.869404 8.562194 5.807997 11.875354 7.311097 7.923139 7.963450 13.792035 11.706996 0.000000 10.235479 9.289735 14.824095 11.160451 4.580032 2.827298 12.633006 3.387456 11.826718 4.737165 12.453362 5.804174 10.550923 5.295887 14.068054 12.276569 3.404198 2.270289 10.633508 7.489898 11.901541 7.101226 9.899934 6.692490 14.594579 13.624396 2.218287 1.089870 13.471995 5.808097 10.188115 4.867805 12.549894 7.964477 8.961777 7.312603 15.672645 13.793757 2.747773 0.000000 0.2481809 0.0682531 0.0552349 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= 293 293 293 293 293 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 20100 NPrTT= 103000 LenC2= 14920 LenP2D= 45041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.82D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 294 294 294 294 295 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1973.60370212683 -1973.74125171173 -0.137549584894 -1973.98618528506 -0.244933573329 -1972.80856182211 1.177623462944 -1974.03690446761 -1.228342645501 -1974.14636527684 -0.109460809228 -1974.15079470629 -0.004429429442 -1974.15093139861 -0.000136692326 -1974.15097028716 -0.000038888547 -1974.15097432715 -0.000004039993 -1974.15133648155 -0.000362154402 -1974.15134355049 -0.000007068933 -1974.15133519920 0.000008351281 -1974.15134492543 -0.000009726229 -1974.15134531433 -0.000000388895 -1974.15134531594 -0.000000001611 -1974.15134531612 -0.000000000182 -1974.15134531616 -0.000000000040 -1974.15134531614 0.000000000025 -1974.15134532 19 1.968337643993e+03 -9.856795226383e+03 3.306483831402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 402653184 MDV= 402442875 LenX= 402442875 LenY= 402340034 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. 1.94422635e-02 2.31323374e+00 1.34559983e-02 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 16 16 8 8 8 8 7 7 6 6 6 6 6 6 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 0.016895019 -0.033708829 0.072763677 -0.017395869 -0.032625060 -0.073123402 0.040477609 -0.067556723 -0.016667785 -0.066088116 0.041144908 0.021104587 0.066764916 0.040266389 -0.020675924 -0.041597918 -0.067055077 0.015926584 0.001160091 0.001167330 -0.000070626 -0.001149494 0.001188554 0.000090915 0.011326021 0.012349638 -0.001894520 -0.011104929 0.012533870 0.002041499 0.009970206 -0.005294000 -0.007961615 0.003991757 0.011741951 -0.005922677 -0.003805868 0.011741684 0.006061299 -0.010068912 -0.005218797 0.007908859 -0.044065761 0.072966602 0.018599711 0.071337208 -0.044932143 -0.023262547 -0.072068782 -0.043988867 0.022793481 0.045274181 0.072427383 -0.017796342 0.009485589 0.010101870 -0.004064124 -0.009327100 0.010223583 0.004176069 0.006902109 -0.002994748 -0.003746531 0.003350909 0.006861094 -0.003577584 -0.003233110 0.006889832 0.003656602 -0.006953747 -0.002920739 0.003702081 0.010880641 -0.018596930 -0.004667325 -0.018136667 0.011074795 0.005868793 0.018319271 0.010831373 -0.005756248 -0.011190408 -0.018467470 0.004460789 -0.002396957 0.001313628 0.001721055 -0.001219461 -0.002722628 0.001349698 0.001172391 -0.002724163 -0.001383495 0.002419665 0.001289505 -0.001703263 -0.001220039 -0.001209895 0.000427738 0.000813904 -0.001461951 -0.000640284 -0.000871429 -0.001446926 0.000597651 0.001200918 -0.001226352 -0.000440342 0.006559240 0.002178196 -0.001538385 0.002066714 0.006777457 0.000068708 -0.001951788 0.006810819 0.000007934 -0.006522006 0.002270838 0.001565289 0.073123402 0.024859656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1974.19903081418 -1974.19913009332 -0.000099279139 -1974.19912286466 0.000007228656 -1974.19936430930 -0.000241444634 -1974.19937310338 -0.000008794086 -1974.19936583571 0.000007267675 -1974.19937438624 -0.000008550530 -1974.19937505907 -0.000000672828 -1974.19937506839 -0.000000009328 -1974.19937506893 -0.000000000536 -1974.19937506914 -0.000000000212 -1974.19937506922 -0.000000000080 -1974.19937506918 0.000000000037 -1974.19937507 13 1.966493806380e+03 -9.760644338350e+03 3.259494137318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 402653184 MDV= 402442875 LenX= 402442875 LenY= 402340034 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74115 1.22719 0.97985 1.00680 1.08393 0.94391 1.79727 1.80200 1.79269 0.21149 0.21071 0.21306 0.67718 0.74032 0.60151 0.57715 0.67669 0.65506 0.74115 1.22719 0.97985 1.00680 1.08393 0.94387 1.79758 1.80180 1.79257 0.21145 0.21073 0.21308 0.68106 0.73802 0.59995 0.58691 0.66872 0.65320 1.13257 0.85909 0.98307 0.85375 1.25713 1.12291 0.98100 0.36914 0.26782 0.34745 1.13257 0.85909 0.98302 0.85411 1.11023 1.25970 0.99116 0.24771 0.38188 0.35424 1.13257 0.85909 0.98303 0.85410 1.10645 1.26199 0.99262 0.24490 0.38433 0.35459 1.13257 0.85909 0.98307 0.85376 1.25294 1.12622 0.98189 0.36598 0.27106 0.34737 1.15921 0.83097 0.82130 0.75242 0.96989 0.98018 1.13434 0.11604 0.14263 0.43907 1.15921 0.83097 0.82130 0.75243 0.96988 0.98069 1.13383 0.11499 0.14482 0.43800 1.17438 0.81412 0.76416 0.31221 0.86501 0.87141 0.83646 -0.10366 -0.16209 0.11908 1.17438 0.81412 0.76416 0.31224 0.86722 0.86951 0.83614 -0.10238 -0.16321 0.11892 1.17436 0.81406 0.75416 0.54727 0.93213 0.89679 0.79355 0.17343 0.02723 0.23048 1.17436 0.81405 0.75370 0.54873 0.88222 0.95573 0.78486 0.05631 0.17970 0.20346 1.17436 0.81405 0.75370 0.54871 0.88285 0.95505 0.78491 0.05420 0.18082 0.20455 1.17436 0.81406 0.75416 0.54727 0.93126 0.89718 0.79400 0.17513 0.02532 0.23077 1.17458 0.81409 0.79901 0.24267 0.83576 0.90081 0.74225 0.11731 0.05631 0.15805 1.17458 0.81409 0.79902 0.24282 0.90553 0.83469 0.73857 0.04953 0.12232 0.15951 1.17458 0.81409 0.79902 0.24278 0.90465 0.83509 0.73904 0.04950 0.12261 0.15915 1.17458 0.81409 0.79902 0.24270 0.83507 0.90079 0.74295 0.11712 0.05690 0.15774 1.17445 0.81402 0.74263 0.63967 0.86554 0.88043 0.81811 0.07299 0.03928 0.22534 1.17445 0.81402 0.74263 0.63971 0.86625 0.87984 0.81804 0.07531 0.03734 0.22503 1.17443 0.81402 0.75799 0.53831 0.88129 0.94572 0.77319 -0.04377 0.17422 0.17446 1.17443 0.81399 0.75812 0.53846 0.91840 0.89976 0.78204 0.16084 -0.09219 0.22349 1.17443 0.81399 0.75813 0.53836 0.91934 0.89913 0.78173 0.15790 -0.08919 0.22291 1.17443 0.81402 0.75800 0.53820 0.88047 0.94647 0.77323 -0.04028 0.17171 0.17308 1.17445 0.81408 0.76427 0.55165 0.97082 0.88121 0.74201 0.12685 0.01936 0.20627 1.17445 0.81408 0.76425 0.55155 0.89099 0.95589 0.74730 -0.00259 0.13931 0.21548 1.17445 0.81408 0.76425 0.55159 0.89161 0.95425 0.74833 -0.00420 0.14103 0.21544 1.17445 0.81408 0.76428 0.55160 0.97122 0.88027 0.74255 0.12486 0.02223 0.20528 0.51077 0.21445 0.51059 0.21284 0.51059 0.21284 0.51075 0.21447 0.51240 0.22677 0.51168 0.21914 0.51167 0.21921 0.51239 0.22681 0.50582 0.21399 0.50583 0.21407 0.50583 0.21407 0.50582 0.21398 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 S S O O O O N N C C C C C C 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 0.062044 0.062138 -0.173922 -0.173692 -0.173671 -0.173933 -0.346048 -0.346107 0.508922 0.508903 -0.343454 -0.353119 -0.353212 -0.343533 0.159171 0.159347 0.159481 0.159064 -0.272461 -0.272615 -0.189854 -0.177336 -0.176742 -0.189316 -0.250962 -0.250690 -0.250805 -0.250818 0.274780 0.276571 0.276572 0.274779 0.260830 0.269182 0.269119 0.260793 0.280190 0.280103 0.280107 0.280194 0.00000 1.77299859e-02 2.14048060e+00 1.40885634e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0451 5.4406 0.0358 5.4409 -138.2011 -172.8470 -176.2529 -0.2458 -14.4349 0.1516 24.2326 -10.4133 -13.8192 -0.2458 -14.4349 0.1516 9.0400 218.5551 3.4663 -3.8832 348.0782 2.6088 0.4264 64.7385 1.4410 6.5058 -17136.3543 -5023.8174 -574.9326 68.7957 -650.4281 38.1926 -11.3260 65.4480 -15.2364 -3101.5168 -3205.6293 -963.2757 4.7525 -94.6951 17.4734 0 -1974.1993751 3.733E-9 6.647E-5 18.0163096,-7.7420487,-10.2742609,-0.1827622,-10.7320037,0.1127026 C01 [X(C20H12N2O4S2)] 0.01773 2.1404806 0.0140886 @ -0.000036969 0.000001241 0.000027703 0.000037218 -0.000004740 -0.000031030 -0.000043646 0.000021873 -0.000112596 0.000039745 -0.000020411 -0.000074082 -0.000035901 0.000018257 -0.000102252 0.000038678 0.000071430 -0.000087350 0.000033270 -0.000025207 -0.000137862 -0.000036326 0.000046112 -0.000185659 -0.000031755 -0.000026109 -0.000038970 0.000035925 -0.000007569 -0.000034891 0.000011689 -0.000008168 -0.000005909 -0.000007367 0.000010088 -0.000010149 0.000013943 0.000020050 0.000017297 -0.000021902 -0.000008093 0.000012700 0.000024239 0.000007843 0.000319488 -0.000051250 0.000059086 0.000204148 0.000048901 -0.000074941 0.000324472 -0.000028825 -0.000128845 0.000282098 0.000007661 0.000017560 0.000013799 -0.000008091 0.000021480 -0.000012173 0.000015190 0.000015202 -0.000019087 0.000012020 -0.000025356 0.000003218 -0.000009339 -0.000028491 0.000000007 -0.000007019 0.000017516 0.000023638 -0.000018584 -0.000005247 -0.000116593 0.000025486 -0.000004254 -0.000053638 -0.000022366 0.000031631 -0.000121851 0.000012873 0.000044907 -0.000087558 0.000007624 0.000002606 0.000002462 -0.000001269 -0.000014482 -0.000001668 -0.000001850 -0.000018119 -0.000000776 -0.000001794 0.000000003 -0.000005268 0.000004010 -0.000003796 0.000006050 0.000006143 0.000001664 0.000010304 -0.000004712 0.000002550 -0.000009295 -0.000003971 -0.000003585 -0.000005524 0.000001609 -0.000003403 0.000000398 -0.000002045 0.000002548 0.000003859 0.000001444 0.000000482 0.000000971 -0.000002686 -0.000003311 0.000001571 396.3549999999997 AuxInfo=1/0/N:11,13,12,14,21,23,22,24,25,26,27,28,9,10,19,20,15,16,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:40SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s3s7;s4s7;s5s8;s6s8;s1;s2;s11s19;s12s20;s13s19;s14s20;s15;s16s25;s17;s18s27;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000217742 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H12N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.3549999999997 0 1 AuxInfo=1/0/N:11,13,12,14,21,23,22,24,25,26,27,28,9,10,19,20,15,16,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:40SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s3s7;s4s7;s5s8;s6s8;s1;s2;s11s19;s12s20;s13s19;s14s20;s15;s16s25;s17;s18s27;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-313.inp" -scrdir="/scratch/" chk=000217742-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 000217742 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 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 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| 0.000327 0.000067 0.025785 0.007117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.477411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2560.4569965602 320 744 320 105 105 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 40 40 40 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 0 396.3549999999997 AuxInfo=1/0/N:11,13,12,14,21,23,22,24,25,26,27,28,9,10,19,20,15,16,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:40SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s3s7;s4s7;s5s8;s6s8;s1;s2;s11s19;s12s20;s13s19;s14s20;s15;s16s25;s17;s18s27;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341487 0.000000 6.948945 8.153873 0.000000 6.960736 7.393348 4.724246 0.000000 7.398131 6.961044 10.523583 6.651518 0.000000 8.149364 6.948477 13.556920 10.524216 4.724253 0.000000 6.094266 6.991965 2.404319 2.403832 8.245657 11.567315 0.000000 6.992084 6.094204 11.567282 8.245624 2.403857 2.404294 9.454999 0.000000 4.657489 5.649526 3.022905 3.019929 7.622932 10.541685 1.436823 8.548534 0.000000 5.649425 4.657449 10.542271 7.621684 3.019981 3.022803 8.548329 1.436806 7.523887 0.000000 4.137012 5.160726 2.993203 4.318109 8.499508 10.883300 2.472076 9.094549 1.419284 7.920522 0.000000 5.156929 4.137246 9.363278 6.351477 2.992019 4.321539 7.315317 2.471868 6.356421 1.418667 6.798390 0.000000 4.137440 5.153195 4.321600 2.991656 6.350060 9.357344 2.471922 7.311098 1.418694 6.351758 2.460187 5.268253 0.000000 5.156697 4.137126 10.880131 8.495320 4.318117 2.992778 9.090783 2.472103 7.916768 1.419311 8.102879 2.460182 6.790092 0.000000 7.024577 8.057691 1.252800 3.554209 9.668764 12.974344 1.438296 10.883561 2.556643 9.952245 3.058311 8.724390 3.765057 10.438217 0.000000 7.030804 7.687582 3.554427 1.252802 7.778637 11.495406 1.438283 9.264522 2.555376 8.529958 3.764039 7.257404 3.057379 9.276947 2.341901 0.000000 7.690290 7.030946 11.494947 7.779022 1.252807 3.554461 9.264643 1.438332 8.530785 2.555430 9.280994 3.057324 7.254734 3.764273 10.697635 8.884207 0.000000 8.055885 7.024329 12.974176 9.669382 3.554236 1.252796 10.883649 1.438291 9.952165 2.556594 10.441748 3.764789 8.719538 3.058419 12.310046 10.697989 2.341943 0.000000 1.829463 3.246878 5.274821 5.267843 7.120310 8.860482 4.265330 7.278903 2.828510 6.018962 2.451578 5.159865 2.452420 5.950188 5.234701 5.231707 7.687829 8.536064 0.000000 3.246668 1.829392 8.863157 7.116846 5.268244 5.274409 7.278707 4.265350 6.018969 2.828546 5.954162 2.452440 5.155337 2.451612 8.537069 7.685852 5.231950 5.234528 3.909476 0.000000 2.821624 3.997878 4.272776 5.280499 8.274813 10.106353 3.757583 8.522725 2.444667 7.247942 1.408061 6.269921 2.830156 7.213137 4.441588 4.951169 8.902226 9.793904 1.416655 4.999791 0.000000 3.988687 2.821082 8.452761 6.054566 4.268943 5.286832 6.596719 3.758139 5.500246 2.444857 5.711940 1.408974 4.570415 2.830196 7.943354 6.773040 4.440060 4.953856 4.021170 1.417236 5.057984 0.000000 2.821369 3.984034 5.286996 4.268524 6.054476 8.445333 3.758152 6.592192 2.444848 5.495042 2.830191 4.569949 1.408942 5.702761 4.954099 4.439994 6.770938 7.937711 1.417256 4.015551 2.449417 3.722398 0.000000 3.992879 2.821806 10.103982 8.269717 5.280737 4.272146 8.518882 3.757585 7.244012 2.444671 7.212876 2.830135 6.261615 1.408055 9.790700 8.897686 4.951469 4.441502 4.995260 1.416672 6.187614 2.449389 5.048427 0.000000 8.376838 9.275136 2.470864 3.538958 10.091323 13.735873 2.356551 11.543485 3.755556 10.739116 4.466747 9.469936 4.768059 11.376119 1.504039 2.333073 11.198263 12.978912 6.557845 9.595888 5.858582 8.839000 6.091530 10.851498 0.000000 8.379902 9.090955 3.538961 2.471191 9.094270 12.949141 2.356627 10.692478 3.755111 10.003958 4.769112 8.722279 4.464852 10.776583 2.333273 1.503969 10.237314 12.121722 6.556495 9.168910 6.090910 8.254416 5.857169 10.395817 1.358583 0.000000 9.091768 8.379930 12.948210 9.096190 2.471186 3.538986 10.692858 2.356626 10.004596 3.755101 10.780412 4.465343 8.719037 4.768684 12.121415 10.238335 1.503944 2.333282 9.169673 6.556595 10.399679 5.857595 8.251183 6.090623 12.556766 11.543331 0.000000 9.273708 8.376676 13.735116 10.093217 3.538950 2.470887 11.543820 2.356524 10.739275 3.755503 11.379703 4.768419 9.465529 4.466213 12.978785 11.199384 2.333063 1.504024 9.595167 6.557753 10.854707 6.091799 8.833957 5.858096 13.514631 12.557413 1.358584 0.000000 4.991673 5.924834 2.427517 4.809991 9.503914 11.874323 2.704017 10.110178 2.184572 8.924070 1.091851 7.768381 3.450832 9.098127 2.787788 4.042169 10.297720 11.452379 3.439686 6.873096 2.170366 6.649333 3.922000 8.160285 4.198059 4.753163 11.796675 12.398776 0.000000 5.911084 4.991303 9.289189 5.808868 2.434874 4.812601 7.096874 2.705374 6.321318 2.184969 6.941854 1.091947 5.249415 3.451600 8.525696 6.830539 2.790764 4.042877 5.612240 3.440214 6.627758 2.170455 4.830883 3.922069 9.112289 8.242081 4.198368 4.752687 7.883183 0.000000 4.991564 5.905235 4.812480 2.434439 5.803924 9.279903 2.705451 7.089063 2.185003 6.313071 3.451605 5.245565 1.091946 6.930487 4.043199 2.791050 6.824326 8.517394 3.440197 5.604892 3.922089 4.827602 2.170422 6.616862 4.751966 4.197488 8.235453 9.104471 4.356891 5.045905 0.000000 5.918753 4.991869 11.868309 9.498734 4.809858 2.426947 10.104384 2.704064 8.918250 2.184602 9.095945 3.450831 7.758231 1.091859 11.446455 10.292170 4.042443 2.788124 6.867068 3.439728 8.158352 3.922012 6.638413 2.170376 12.392884 11.791002 4.752372 4.197131 10.098822 4.356887 7.870100 0.000000 2.944186 4.015530 4.739067 6.286766 9.141278 10.578850 4.642345 9.177705 3.438515 7.837950 2.173414 6.927640 3.924337 7.648365 5.121814 5.891884 9.681282 10.380856 2.175056 5.347949 1.094207 5.623377 3.438769 6.490031 6.571008 6.935210 11.168833 11.527573 2.501642 7.380849 5.016259 8.554576 0.000000 4.007586 2.944492 7.592233 5.224790 4.736361 6.292660 5.721749 4.642571 4.695739 3.438438 4.915441 2.173844 3.934850 3.924571 7.050945 5.890931 5.120334 5.893911 3.610268 2.176682 4.432661 1.094414 3.311745 3.439419 7.916285 7.345510 6.569364 6.935221 5.796697 2.500588 4.255645 5.016360 5.049850 0.000000 2.945002 3.999255 6.292768 4.735815 5.221967 7.578977 4.642581 5.712164 3.438435 4.684823 3.924592 3.928570 2.173798 4.900640 5.894207 5.120301 5.885071 7.040071 2.176771 3.599107 3.439492 3.305680 1.094439 4.417722 6.934740 6.568692 7.338243 7.906432 5.016374 4.253650 2.500502 5.780630 4.339857 3.194286 0.000000 4.007029 2.944538 10.573885 9.134656 6.287075 4.738176 9.171647 4.642361 7.831650 3.438529 7.645349 3.924330 6.917453 2.173404 10.375284 9.674891 5.892298 5.121730 5.340616 2.175076 6.487113 3.438754 5.611864 1.094220 11.522169 11.163040 6.934765 6.570280 8.553725 5.016254 7.368587 2.501635 6.635828 4.339788 5.033862 0.000000 9.289938 10.238128 2.827235 4.580056 11.157913 14.825012 3.387473 12.632549 4.737209 11.826705 5.296652 10.555744 5.803627 12.449896 2.270294 3.404220 12.274976 14.068104 7.490039 10.634984 6.693216 9.905704 7.100808 11.898732 1.089872 2.218312 13.623152 14.594215 4.869181 10.196289 5.807031 13.465976 7.313740 8.972526 7.963743 12.544821 0.000000 9.295525 9.897338 4.579975 2.827911 9.263947 13.315982 3.387568 11.014104 4.736479 10.441500 5.804770 9.159971 5.294046 11.319672 3.404410 2.270302 10.441367 12.425593 7.487623 9.842998 7.099770 8.826027 6.690626 11.044896 2.218333 1.089869 11.670641 12.748440 5.809131 8.568005 4.868016 12.324528 7.964092 7.929030 7.310008 11.869608 2.747820 0.000000 9.898796 9.295645 13.314689 9.266644 2.827920 4.579999 11.014653 3.387578 10.442405 4.736489 11.323551 5.294820 9.157378 5.804167 12.425184 10.442828 2.270284 3.404418 9.844244 7.487803 11.048874 6.691315 8.823640 7.099375 12.747555 11.670678 1.089874 2.218330 12.330074 4.869404 8.562194 5.807997 11.875353 7.311098 7.923139 7.963450 13.792035 11.706996 0.000000 10.235479 9.289735 14.824095 11.160451 4.580033 2.827298 12.633006 3.387456 11.826718 4.737166 12.453362 5.804174 10.550924 5.295886 14.068054 12.276569 3.404198 2.270290 10.633508 7.489898 11.901541 7.101225 9.899935 6.692490 14.594579 13.624397 2.218287 1.089870 13.471995 5.808097 10.188115 4.867805 12.549894 7.964477 8.961777 7.312604 15.672645 13.793757 2.747773 0.000000 C20H12N2O4S2 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 0 396.3549999999997 AuxInfo=1/0/N:11,13,12,14,21,23,22,24,25,26,27,28,9,10,19,20,15,16,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:40SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s9;s10;s9;s10;s3s7;s4s7;s5s8;s6s8;s1;s2;s11s19;s12s20;s13s19;s14s20;s15;s16s25;s17;s18s27;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2481809 0.0682531 0.0552349 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= 20100 NPrTT= 103000 LenC2= 14920 LenP2D= 45041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.82D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 294 294 294 294 295 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1973.64580692049 -1973.69610128095 -0.050294360463 -1970.87435823487 2.821743046079 -1973.74559444258 -2.871236207706 -1974.17621121985 -0.430616777270 -1974.15483727223 0.021373947618 -1974.18206561448 -0.027228342252 -1974.19876971761 -0.016704103127 -1974.19910210246 -0.000332384856 -1974.19914670291 -0.000044600446 -1974.19915373241 -0.000007029501 -1974.19936638384 -0.000212651434 -1974.19936920750 -0.000002823660 -1974.19935827188 0.000010935629 -1974.19937649064 -0.000018218760 -1974.19937848488 -0.000001994240 -1974.19937859443 -0.000000109558 -1974.19937859818 -0.000000003751 -1974.19937859881 -0.000000000628 -1974.19937859892 -0.000000000104 -1974.19937859898 -0.000000000061 -1974.19937860 21 1.966493760939e+03 -9.760644154587e+03 3.259494018488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330190 IEndB= 330190 NGot= 402653184 MDV= 402442355 LenX= 402442355 LenY= 402339514 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652460 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= 620000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 1.37D+03 2.30D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.05D+03 7.68D+00. 120 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 4.78D+00 2.65D-01. 120 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 6.51D-03 6.49D-03. 116 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 2.22D-06 1.04D-04. 31 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 1.48D-10 7.60D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 3.44D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.41D-14 Solved reduced A of dimension 630 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.863 0.012 321.723 -1.033 -0.194 140.143 883.154 -0.030 740.149 -44.472 -1.089 287.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7085.900S 2017-11-30T06:54:15.000+01:00 -88.10074 -88.10074 -18.79488 -18.79485 -18.79483 -18.79481 -14.08224 -14.08223 -10.05013 -10.05011 -10.05011 -10.05009 -9.97662 -9.97660 -9.96504 -9.96503 -9.96453 -9.96451 -9.94633 -9.94632 -9.92512 -9.92510 -9.92505 -9.92502 -9.92465 -9.92462 -9.92456 -9.92454 -7.69985 -7.69985 -5.72402 -5.72401 -5.71942 -5.71942 -5.70773 -5.70773 -1.01035 -1.01034 -0.99423 -0.99421 -0.91161 -0.91160 -0.81119 -0.81029 -0.77821 -0.77509 -0.72565 -0.70701 -0.69734 -0.69675 -0.66332 -0.64390 -0.64387 -0.63132 -0.58736 -0.58683 -0.58508 -0.56522 -0.55266 -0.55200 -0.52678 -0.52391 -0.47488 -0.47377 -0.46126 -0.45862 -0.45148 -0.45141 -0.43350 -0.43318 -0.43236 -0.41974 -0.41346 -0.41327 -0.40512 -0.40509 -0.40214 -0.39421 -0.39248 -0.39185 -0.38855 -0.38825 -0.37684 -0.37636 -0.36390 -0.35342 -0.34094 -0.32746 -0.32685 -0.31626 -0.31199 -0.29691 -0.29367 -0.29197 -0.27698 -0.26595 -0.26576 -0.24493 -0.24426 -0.24411 -0.24175 -0.23574 -0.21924 -0.21154 -0.20612 -0.15583 -0.15581 -0.12074 -0.06468 -0.05694 -0.05174 -0.05051 -0.01046 -0.00883 -0.00880 -0.00677 0.02149 0.02354 0.07053 0.07322 0.07943 0.08414 0.10084 0.10166 0.10436 0.10538 0.10587 0.10928 0.12673 0.12758 0.13162 0.13180 0.13624 0.14472 0.14544 0.14866 0.15029 0.15951 0.16627 0.17030 0.18435 0.19059 0.20440 0.21563 0.21686 0.22171 0.22996 0.23066 0.23076 0.23400 0.23883 0.24716 0.26407 0.27292 0.28417 0.28824 0.29027 0.29466 0.29518 0.29641 0.29812 0.30314 0.30482 0.31256 0.31274 0.32484 0.32499 0.32974 0.33410 0.33464 0.34370 0.34564 0.34871 0.34989 0.35045 0.35078 0.35120 0.36379 0.36537 0.37034 0.37357 0.38062 0.38606 0.38619 0.38849 0.39254 0.40611 0.40746 0.41807 0.42394 0.42768 0.42844 0.43091 0.43656 0.44061 0.44409 0.44641 0.44821 0.44889 0.45554 0.46163 0.47847 0.48070 0.48809 0.49277 0.49604 0.50893 0.53831 0.54106 0.55958 0.57550 0.57786 0.59023 0.59627 0.60103 0.60581 0.60910 0.61647 0.61842 0.62358 0.62864 0.63711 0.65390 0.65996 0.67393 0.67506 0.68688 0.68929 0.71069 0.72715 0.73043 0.74729 0.75262 0.75656 0.76023 0.77376 0.77512 0.77802 0.81837 0.81956 0.82392 0.82498 0.84768 0.85279 0.86251 0.87319 0.87680 0.89958 0.90817 0.91119 0.91640 0.92103 0.94820 0.96310 0.96707 0.97479 0.98960 0.99443 1.01182 1.02910 1.03127 1.03449 1.03870 1.04792 1.05183 1.07270 1.13828 1.13989 1.19635 1.19667 1.22121 1.23272 1.30616 1.30777 1.34356 1.34694 1.41388 1.41618 1.45896 1.49073 1.64028 1.64117 1.65306 1.65441 5.11947 5.13450 5.14035 5.16720 5.18706 5.19110 7.38194 7.43954 22.24341 22.25055 22.33448 22.33827 22.40935 22.41000 22.46825 22.46846 22.52070 22.52274 22.55118 22.56570 22.61301 22.61430 22.64821 22.64843 22.68465 22.68653 22.75962 22.76711 31.48611 31.48756 41.50278 41.50292 41.51081 41.51111 191.61877 191.67421 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 S S O O O O N N C C C C C C 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 0.062037 0.062151 -0.173918 -0.173687 -0.173674 -0.173935 -0.346048 -0.346092 0.508912 0.508896 -0.343466 -0.353110 -0.353201 -0.343530 0.159163 0.159337 0.159488 0.159062 -0.272420 -0.272648 -0.189837 -0.177324 -0.176780 -0.189330 -0.250954 -0.250692 -0.250807 -0.250824 0.274790 0.276570 0.276569 0.274777 0.260827 0.269183 0.269128 0.260794 0.280187 0.280105 0.280106 0.280195 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 20 21 22 23 24 25 26 27 28 S S O O O O N N C C C C C C C C C C C C C C C C C C C C 0.062037 0.062151 -0.173918 -0.173687 -0.173674 -0.173935 -0.346048 -0.346092 0.508912 0.508896 -0.068676 -0.076540 -0.076632 -0.068752 0.159163 0.159337 0.159488 0.159062 -0.272420 -0.272648 0.070990 0.091859 0.092348 0.071464 0.029234 0.029414 0.029299 0.029371 0.00000 -4.74853814e-04 -2.14059160e+00 -1.49405560e-03 4.53862738e+02 1.20911647e-02 3.21723043e+02 -1.03273613e+00 -1.93764897e-01 1.40142515e+02 -2.7122 0.0016 0.0016 0.0017 1.6843 3.8110 9.3268 10.7453 14.9926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3251 10.7125 14.9841 35.2662 38.8021 52.6837 62.5454 71.6576 81.6746 97.1629 115.3930 143.1729 153.9770 181.2588 207.6742 245.9638 247.7832 253.8145 267.0757 280.6544 280.7469 319.3302 351.2279 368.9360 386.1660 393.2175 401.2225 403.9371 405.9876 408.5172 500.9065 501.7985 518.7144 520.5167 568.6442 569.1282 617.8599 618.0681 621.2598 621.4003 630.0954 630.4501 683.8469 684.1716 720.3334 720.4939 725.4092 726.2315 736.8307 736.8602 822.4948 822.6812 830.4342 834.8541 843.1452 845.7981 939.0830 939.2779 943.3386 943.3558 959.7375 961.4525 973.3318 976.4834 997.1073 997.2664 1001.9353 1001.9730 1055.8649 1056.3941 1071.3819 1076.4354 1088.4680 1088.6967 1123.5644 1124.9090 1190.6418 1191.4710 1200.5077 1202.0502 1287.7373 1287.7564 1296.9678 1298.4563 1340.4112 1344.4934 1365.1298 1365.5272 1406.6987 1406.8748 1480.2038 1480.9740 1566.0678 1566.1478 1590.9898 1591.1043 1595.7095 1596.8236 1624.2372 1625.5825 1676.5869 1677.3245 3156.9886 3158.0728 3159.7045 3159.8541 3189.2368 3189.3666 3192.4347 3192.5744 3207.8909 3207.9146 3235.9772 3236.0019 8.9570 9.1107 10.1333 8.4279 7.3294 4.3060 4.6288 6.7380 6.4362 7.4085 10.9954 11.0869 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