Gaussian 09 GINC-KIMIK2123 CBGUSER 000080332 EM64L-G09RevD.01 12-Jun-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 440.3198999999998 0 1 AuxInfo=1/0/N:27,25,23,28,18,20,24,16,22,17,19,26,15,29,14,21,30,13,12,9,5,10,11,3,4,6,7,8,1,2/E:(24,25)(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,23.1,24.1,25.1,27.1,28.1/rA:44SSO1O1O1OO1O1OOO1NN2C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;s2;;;;;s12;s1;s12s14;s15;s1;s14;s2s16;;s5s12s20;s13s20;s18s19;s17;s17;s24;s22;s25;s9s26s28;s10s11s26;s16;s18;s20;s20;s23;s24;s25;s27;s27;s27;s28;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23323.inp" -scrdir="/scratch/" chk=000080332.chk nprocshared=8 mem=31GB #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 000080332 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 32 32 16 16 16 16 16 16 16 16 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 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 R45 R46 1 1 1 1 2 2 2 2 5 6 9 9 10 10 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 20 22 23 24 24 25 25 26 26 27 27 27 28 28 3 4 14 17 6 7 8 19 21 42 29 43 30 44 30 13 15 21 22 15 18 16 19 31 24 25 23 32 23 21 22 33 34 27 35 26 36 28 37 29 30 38 39 40 29 41 1.4554 1.4548 1.7513 1.771 1.6349 1.4557 1.4546 1.7461 1.2193 0.9861 1.3629 0.9726 1.3606 0.981 1.2341 1.3775 1.3856 1.4036 1.2947 1.4011 1.395 1.4007 1.3949 1.0878 1.3827 1.3827 1.3948 1.0864 1.3948 1.5015 1.4922 1.0914 1.0914 1.4881 1.0863 1.3949 1.0856 1.3948 1.0855 1.3948 1.4564 1.093 1.0931 1.0929 1.3948 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 14 6 6 6 7 7 8 2 29 30 13 13 15 12 1 1 15 12 12 14 15 15 19 1 1 24 14 14 23 2 2 16 21 21 21 22 22 33 5 5 12 13 13 20 18 18 19 17 17 26 17 17 28 24 24 29 22 22 22 38 38 39 25 25 29 9 9 26 10 10 11 1 1 1 1 1 1 2 2 2 2 2 2 6 9 10 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 4 14 17 14 17 17 7 8 19 8 19 19 42 43 44 15 21 21 22 15 18 18 14 16 16 19 31 31 24 25 25 23 32 32 16 23 23 22 33 34 33 34 34 12 20 20 20 27 27 19 35 35 26 36 36 28 37 37 29 30 30 38 39 40 39 40 40 29 41 41 26 28 28 11 26 26 119.9907 108.9046 105.1512 106.1516 107.8968 108.3284 106.9496 108.0833 105.2247 120.6579 107.9916 106.948 115.3818 109.0741 111.8607 123.2999 113.4003 123.2998 106.9912 120.9784 118.6118 120.4097 121.5455 119.299 119.1554 120.4274 119.1361 120.4351 119.1285 119.0866 121.785 120.004 121.1957 118.8003 120.0628 119.936 120.001 101.2299 110.8607 110.8841 110.6977 110.7155 111.9754 129.2535 126.1471 104.5994 113.7791 124.2 122.0209 120.0024 118.6669 121.329 119.0984 120.4166 120.4839 119.1122 121.9691 118.918 120.0045 119.132 120.8634 109.3314 110.4183 109.3697 109.2327 109.1807 109.2883 119.994 119.211 120.7949 120.892 119.1022 120.0058 122.252 112.4006 125.3473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 3 3 4 4 17 17 3 3 4 4 14 14 7 8 19 6 6 7 7 8 8 43 43 44 44 15 21 13 13 21 21 13 13 15 15 12 12 1 1 18 18 1 1 15 15 12 12 14 14 15 15 31 31 1 1 25 25 1 1 24 24 14 14 32 32 2 2 16 16 22 22 33 33 34 34 21 21 33 33 34 34 13 13 13 20 20 20 17 17 36 36 17 17 37 37 24 24 30 30 24 24 29 29 25 25 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 10 10 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 14 14 14 14 14 14 17 17 17 17 17 17 6 6 6 19 19 19 19 19 19 29 29 30 30 13 13 15 15 15 15 21 21 21 21 22 22 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 15 18 15 18 15 18 24 25 24 25 24 25 42 42 42 16 23 16 23 16 23 26 28 11 26 22 22 14 16 14 16 5 20 5 20 20 27 12 16 12 16 23 32 23 32 19 31 19 31 2 23 2 23 26 36 26 36 28 37 28 37 19 35 19 35 18 35 18 35 5 12 5 12 5 12 13 27 13 27 13 27 38 39 40 38 39 40 29 30 29 30 29 41 29 41 9 28 9 28 10 11 10 11 9 26 9 26 -3.741 176.1499 -134.2264 45.6646 110.1176 -69.9914 26.3114 -153.6847 155.4823 -24.5138 -90.0032 90.0007 -52.8812 175.7976 61.8017 -90.1598 90.0003 23.7974 -156.0425 155.0541 -24.7858 179.9974 0.0155 0.0323 -179.9042 -179.9803 0.033 -89.937 90.0163 90.0484 -89.9983 179.9679 -0.012 -0.0188 -179.9987 -0.0406 -179.9896 -0.1811 179.8656 179.93 -0.0234 -179.8694 0.1832 0.0222 -179.9252 -179.937 -0.371 0.0174 179.5835 -179.85 -0.0102 0.5896 -179.5706 179.9963 -0.378 -0.0077 179.618 -179.9845 -0.2948 0.0195 179.7092 -0.0148 -179.5602 179.9339 0.3884 179.8488 -0.6181 0.0088 179.5419 -179.9914 -0.0106 62.5392 -117.4801 -62.4915 117.4892 0.0326 179.9828 117.6208 -62.429 -117.5899 62.3603 120.4826 0.2784 -120.0189 -59.4623 -179.6665 60.0362 -0.0044 -179.9561 -179.6299 0.4185 -0.0192 179.9112 -179.7184 0.2119 -179.9774 0.0044 -0.0265 179.9552 29.9358 -149.9984 -150.0155 30.0504 179.9896 0.0075 0.0603 -179.9218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 23436 NPrTT= 119986 LenC2= 18823 LenP2D= 56395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.84D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00212 0.00216 0.00602 0.00836 0.00969 0.01073 0.01182 0.01321 0.01714 0.01737 0.01773 0.01905 0.01946 0.02000 0.02024 0.02100 0.02139 0.02157 0.02159 0.02162 0.02172 0.02175 0.02182 0.02208 0.02236 0.02252 0.02312 0.02340 0.02593 0.03014 0.05435 0.05794 0.07070 0.07195 0.07306 0.07562 0.08599 0.09509 0.10010 0.10268 0.11048 0.11811 0.13813 0.13942 0.15589 0.15806 0.15880 0.15916 0.15967 0.15998 0.16005 0.16024 0.16034 0.16057 0.16152 0.16191 0.17577 0.18766 0.20449 0.20914 0.22409 0.22467 0.23551 0.23780 0.24119 0.24242 0.24410 0.24711 0.24848 0.24902 0.24937 0.25035 0.25135 0.25161 0.25791 0.26037 0.27090 0.27594 0.28824 0.30236 0.31350 0.32142 0.32400 0.33718 0.34446 0.34462 0.34506 0.34635 0.34690 0.35010 0.35197 0.35226 0.35247 0.35320 0.35423 0.36871 0.37856 0.41377 0.42180 0.42963 0.43748 0.44163 0.44513 0.45675 0.45964 0.46391 0.46970 0.47093 0.47883 0.48184 0.48937 0.49425 0.50284 0.51240 0.52254 0.52619 0.52847 0.57453 0.65131 0.87866 0.88757 0.90440 0.93250 0.93606 0.95003 RFO step: Lambda=-6.79304779D-08. 1 2 0.00073377 0.00000048 0.00000038 0.00000003 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 R45 R46 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 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 D107 3.07295 3.10150 3.65971 3.60529 3.51179 3.05201 3.05507 3.55057 2.36590 1.89268 2.62069 1.87362 2.68009 1.88036 2.36049 2.71160 2.67116 2.69386 2.49859 2.68204 2.65661 2.68944 2.63800 2.06665 2.64008 2.65972 2.66417 2.06971 2.65077 2.89525 2.85956 2.08680 2.09011 2.82842 2.06622 2.68467 2.06608 2.65327 2.06897 2.70507 2.81165 2.09190 2.08201 2.09031 2.68528 2.07307 2.08293 1.92237 1.96403 1.80752 1.80045 1.86917 1.90157 1.89329 1.64853 2.11385 1.93034 1.91859 1.88000 1.94026 1.87677 2.10857 1.97136 2.20233 1.87204 2.17472 1.96089 2.13878 2.17302 2.05874 2.05105 2.06720 2.10066 2.11528 2.12602 2.00634 2.14956 2.09487 2.07678 2.11014 2.05392 2.05209 2.17717 1.79818 1.94199 1.91425 1.98201 1.95843 1.86926 2.20038 2.26757 1.81519 1.96663 2.12288 2.19355 2.03689 2.12784 2.11782 2.08010 2.10410 2.09871 2.05861 2.09199 2.13254 2.07167 2.08959 2.12182 1.92515 1.93394 1.93696 1.89464 1.86812 1.90332 2.10678 2.08819 2.08820 2.07146 2.11202 2.09959 2.10463 1.94135 2.23717 -0.38376 2.61840 -2.63024 0.37191 1.75727 -1.52376 0.87838 -2.21077 -3.13714 0.05689 -1.23653 1.95751 1.18986 -1.14355 -3.11114 -1.61838 1.52462 0.33929 -2.80090 2.71890 -0.42128 -3.12402 0.00152 -0.03491 3.09792 3.07579 -0.02232 -0.76325 2.40852 2.32872 -0.78269 -3.10576 0.04497 0.08211 -3.05035 -0.01216 -3.13744 -0.13519 2.97635 -3.12370 -0.01216 -3.01838 0.06711 -0.01292 3.07258 3.13735 0.00504 0.02380 -3.10850 3.13130 -0.01181 -0.01965 3.12042 -3.09785 0.06903 -0.01305 -3.12936 3.09413 -0.03741 0.00577 -3.12577 0.02484 3.12886 -3.05956 0.04446 3.12712 0.02287 -0.01295 -3.11720 3.10398 -0.04724 0.97419 -2.17703 -1.09080 2.04116 0.03829 -3.12040 2.14088 -1.01781 -2.01932 1.10518 1.96743 -0.13107 -2.24838 -1.15563 3.02905 0.91174 0.01384 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0.00014 -0.00008 -0.00004 0.00002 0.00001 -0.00001 -0.00007 0.00000 -0.00001 -0.00021 0.00000 0.00015 0.00000 0.00004 0.00006 -0.00005 -0.00001 0.00001 0.00003 -0.00005 -0.00005 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00000 -0.00005 0.00000 0.00004 0.00001 0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00004 0.00009 -0.00009 0.00004 0.00002 -0.00001 -0.00002 -0.00003 0.00007 0.00002 -0.00015 0.00011 -0.00030 0.00001 0.00006 0.00006 0.00003 -0.00011 0.00005 -0.00005 0.00014 -0.00009 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00000 0.00005 -0.00006 0.00000 0.00003 -0.00007 0.00003 -0.00011 0.00015 -0.00004 0.00002 -0.00016 0.00017 -0.00018 0.00018 -0.00001 -0.00007 0.00013 -0.00005 -0.00002 0.00011 -0.00009 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00000 -0.00011 0.00005 0.00006 -0.00012 0.00003 0.00008 -0.00003 -0.00002 0.00006 -0.00007 0.00006 0.00000 0.00004 0.00000 -0.00004 0.00008 0.00006 0.00005 0.00003 0.00001 -0.00001 0.00001 0.00006 -0.00009 -0.00004 -0.00004 0.00002 0.00079 0.00080 0.00066 -0.00118 -0.00112 -0.00121 -0.00115 -0.00121 -0.00115 -0.00001 -0.00018 0.00013 -0.00022 -0.00033 0.00034 0.00002 0.00005 -0.00074 -0.00071 -0.00038 -0.00044 0.00033 0.00027 -0.00007 0.00014 -0.00015 -0.00018 -0.00015 -0.00018 0.00017 0.00004 0.00015 0.00002 0.00004 0.00005 0.00007 0.00007 0.00014 0.00007 0.00013 0.00006 0.00003 -0.00003 -0.00003 -0.00009 -0.00004 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00012 0.00013 -0.00016 -0.00017 -0.00010 -0.00011 0.00030 0.00036 0.00059 0.00066 0.00059 0.00066 -0.00019 -0.00041 -0.00047 -0.00069 -0.00048 -0.00070 -0.00134 -0.00115 -0.00133 -0.00110 -0.00091 -0.00109 0.00002 0.00019 0.00009 0.00025 0.00000 0.00004 0.00000 0.00005 -0.00018 -0.00001 -0.00035 -0.00018 -0.00104 -0.00143 -0.00088 -0.00126 0.00018 0.00000 0.00013 -0.00005 3.07305 3.10150 3.65911 3.60548 3.51237 3.05190 3.05520 3.55049 2.36585 1.89270 2.62070 1.87361 2.68002 1.88036 2.36048 2.71139 2.67115 2.69401 2.49859 2.68208 2.65667 2.68939 2.63799 2.06666 2.64011 2.65967 2.66412 2.06971 2.65078 2.89524 2.85958 2.08682 2.09009 2.82840 2.06622 2.68462 2.06609 2.65331 2.06898 2.70508 2.81170 2.09192 2.08201 2.09030 2.68523 2.07306 2.08288 1.92246 1.96394 1.80757 1.80047 1.86916 1.90155 1.89326 1.64860 2.11387 1.93019 1.91870 1.87970 1.94027 1.87683 2.10863 1.97139 2.20222 1.87209 2.17467 1.96103 2.13869 2.17301 2.05870 2.05110 2.06722 2.10064 2.11529 2.12608 2.00628 2.14956 2.09490 2.07671 2.11017 2.05381 2.05224 2.17713 1.79820 1.94183 1.91442 1.98183 1.95861 1.86926 2.20031 2.26770 1.81513 1.96660 2.12298 2.19347 2.03692 2.12782 2.11782 2.08006 2.10412 2.09872 2.05864 2.09202 2.13249 2.07170 2.08955 2.12181 1.92504 1.93399 1.93702 1.89452 1.86816 1.90341 2.10674 2.08817 2.08826 2.07140 2.11208 2.09959 2.10467 1.94135 2.23712 -0.38368 2.61845 -2.63019 0.37194 1.75728 -1.52377 0.87839 -2.21071 -3.13724 0.05685 -1.23656 1.95752 1.19065 -1.14275 -3.11048 -1.61956 1.52350 0.33808 -2.80204 2.71769 -0.42243 -3.12402 0.00134 -0.03478 3.09770 3.07545 -0.02198 -0.76323 2.40857 2.32799 -0.78340 -3.10613 0.04453 0.08244 -3.05008 -0.01223 -3.13730 -0.13534 2.97616 -3.12384 -0.01234 -3.01821 0.06716 -0.01277 3.07260 3.13739 0.00509 0.02387 -3.10843 3.13144 -0.01174 -0.01952 3.12048 -3.09782 0.06900 -0.01308 -3.12945 3.09409 -0.03745 0.00579 -3.12576 0.02483 3.12886 -3.05944 0.04459 3.12696 0.02270 -0.01305 -3.11731 3.10428 -0.04688 0.97478 -2.17637 -1.09021 2.04182 0.03810 -3.12081 2.14040 -1.01851 -2.01980 1.10447 1.96609 -0.13222 -2.24971 -1.15673 3.02814 0.91065 0.01386 -3.11140 3.13031 0.00505 0.00039 -3.13523 3.13169 -0.00393 3.11735 -0.00814 -0.04089 3.11681 -0.23759 2.89403 2.92081 -0.23076 -3.12412 0.00098 0.01149 3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000012 0.004127 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.356336e-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 R45 R46 1 1 1 1 2 2 2 2 5 6 9 9 10 10 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 20 22 23 24 24 25 25 26 26 27 27 27 28 28 3 4 14 17 6 7 8 19 21 42 29 43 30 44 30 13 15 21 22 15 18 16 19 31 24 25 23 32 23 21 22 33 34 27 35 26 36 28 37 29 30 38 39 40 29 41 1.6261 1.6412 1.9366 1.9078 1.8584 1.6151 1.6167 1.8789 1.252 1.0016 1.3868 0.9915 1.4182 0.995 1.2491 1.4349 1.4135 1.4255 1.3222 1.4193 1.4058 1.4232 1.396 1.0936 1.3971 1.4075 1.4098 1.0952 1.4027 1.5321 1.5132 1.1043 1.106 1.4967 1.0934 1.4207 1.0933 1.4041 1.0949 1.4315 1.4879 1.107 1.1018 1.1061 1.421 1.097 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 14 6 6 6 7 7 8 2 29 30 13 13 15 12 1 1 15 12 12 14 15 15 19 1 1 24 14 14 23 2 2 16 21 21 21 22 22 33 5 5 12 13 13 20 18 18 19 17 17 26 17 17 28 24 24 29 22 22 22 38 38 39 25 25 29 9 9 26 10 10 11 1 1 1 1 1 1 2 2 2 2 2 2 6 9 10 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 4 14 17 14 17 17 7 8 19 8 19 19 42 43 44 15 21 21 22 15 18 18 14 16 16 19 31 31 24 25 25 23 32 32 16 23 23 22 33 34 33 34 34 12 20 20 20 27 27 19 35 35 26 36 36 28 37 37 29 30 30 38 39 40 39 40 40 29 41 41 26 28 28 11 26 26 119.343 110.1439 112.5307 103.5633 103.1581 107.0956 108.9522 108.4774 94.4539 121.1145 110.6001 109.9269 107.7158 111.1684 107.5312 120.8122 112.9506 126.1841 107.2598 124.6025 112.3509 122.543 124.5049 117.957 117.5167 118.442 120.3589 121.1969 121.8122 114.9548 123.1604 120.0273 118.991 120.9022 117.6812 117.5761 124.7426 103.0281 111.268 109.6786 113.5609 112.2099 107.1009 126.0727 129.9224 104.0025 112.6794 121.6319 125.6814 116.7052 121.9165 121.3424 119.1807 120.5562 120.2472 117.9497 119.8623 122.1854 118.6977 119.7246 121.5711 110.3028 110.8065 110.9799 108.555 107.0356 109.0523 120.7094 119.6446 119.6451 118.6861 121.0099 120.2975 120.5862 111.2313 128.1802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 3 3 4 4 17 17 3 3 4 4 14 14 7 8 19 6 6 7 7 8 8 43 43 44 44 15 21 13 13 21 21 13 13 15 15 12 12 1 1 18 18 1 1 15 15 12 12 14 14 15 15 31 31 1 1 25 25 1 1 24 24 14 14 32 32 2 2 16 16 22 22 33 33 34 34 21 21 33 33 34 34 13 13 13 20 20 20 17 17 36 36 17 17 37 37 24 24 30 30 24 24 29 29 25 25 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 10 10 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 14 14 14 14 14 14 17 17 17 17 17 17 6 6 6 19 19 19 19 19 19 29 29 30 30 13 13 15 15 15 15 21 21 21 21 22 22 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 15 18 15 18 15 18 24 25 24 25 24 25 42 42 42 16 23 16 23 16 23 26 28 11 26 22 22 14 16 14 16 5 20 5 20 20 27 12 16 12 16 23 32 23 32 19 31 19 31 2 23 2 23 26 36 26 36 28 37 28 37 19 35 19 35 18 35 18 35 5 12 5 12 5 12 13 27 13 27 13 27 38 39 40 38 39 40 29 30 29 30 29 41 29 41 9 28 9 28 10 11 10 11 9 26 9 -21.9879 150.023 -150.7018 21.309 100.6841 -87.305 50.3276 -126.6679 -179.7451 3.2593 -70.8477 112.1568 68.1739 -65.5207 -178.2552 -92.7264 87.3544 19.4397 -160.4795 155.7815 -24.1377 -178.993 0.0871 -2.0004 177.4979 176.2297 -1.2788 -43.7311 137.9983 133.426 -44.8446 -177.9469 2.5766 4.7045 -174.7721 -0.6966 -179.7621 -7.7456 170.532 -178.9746 -0.697 -172.9406 3.8453 -0.7402 176.0458 179.7569 0.2889 1.3638 -178.1042 179.4105 -0.6765 -1.1261 178.7868 -177.4937 3.9551 -0.7479 -179.2991 177.2807 -2.1435 0.3305 -179.0937 1.4235 179.2707 -175.3 2.5472 179.171 1.3106 -0.742 -178.6024 177.845 -2.7066 55.817 -124.7346 -62.4982 116.9501 2.1939 -178.7857 122.6631 -58.3164 -115.6985 63.3219 112.7255 -7.5097 -128.8226 -66.2129 173.5519 52.2389 0.793 -178.2807 179.3488 0.2751 0.0225 -179.6378 179.4325 -0.2278 178.6215 -0.4654 -2.3227 178.5904 -13.5531 165.8974 167.4006 -13.149 -179.0092 0.0562 0.6511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 440.3198999999998 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0.000000 2.801315 5.000504 4.276942 2.363784 6.158452 5.454380 6.226870 5.148520 7.043680 7.133423 7.879908 4.664637 5.142795 2.160646 3.453523 3.927206 3.590326 1.095245 3.402171 6.870774 5.826501 6.379255 2.184759 4.652384 3.766510 5.667593 7.412537 4.947401 5.783725 6.905513 5.020000 0.000000 6.050485 7.467570 5.110949 7.547009 2.890839 7.893361 6.910825 8.896138 9.700676 5.999841 8.275270 3.127549 3.149484 5.622648 4.472513 4.993893 6.772894 6.911206 6.388988 1.104284 2.189559 2.201173 7.267082 6.234689 8.174518 7.291981 3.034057 8.997194 8.623663 7.231957 4.541518 7.778855 0.000000 5.237506 7.808350 3.976854 6.596168 2.901089 8.500055 7.419643 9.046335 9.543859 6.285100 8.542312 3.060003 3.095034 5.225857 4.361302 5.179010 6.241088 6.555218 6.493175 1.106040 2.170697 2.185967 7.136358 5.973124 7.575040 7.167611 3.045144 8.535098 8.369891 7.386211 5.004461 7.275207 1.777942 0.000000 4.977717 2.934057 6.211063 4.815938 6.227797 3.512166 4.431609 2.704383 8.898559 8.570038 9.350858 5.380120 6.273119 3.441701 3.967978 3.462081 5.781631 2.193862 2.181445 7.645833 6.294745 7.478404 1.093396 6.520937 6.106179 7.482651 8.728999 7.111819 7.744084 8.471937 4.351980 2.550734 8.339106 8.206233 0.000000 3.036873 7.442350 3.248189 4.516703 5.726201 7.272837 7.990618 8.519162 4.604952 2.356828 3.964325 3.381178 2.220843 3.544668 3.726935 4.949819 2.168001 4.631728 5.729379 4.465252 4.575730 3.074743 5.652389 1.093324 3.450590 2.185974 3.233215 3.923699 3.451004 2.731349 5.502610 4.959701 5.181801 5.053748 6.585050 0.000000 2.866194 8.191435 4.143801 2.318164 8.058353 8.309545 9.309272 8.501315 4.631763 6.085582 6.301714 6.020643 5.668013 4.123759 5.436914 6.498503 2.171222 4.122670 6.447433 7.716996 7.287302 6.715149 5.440071 3.445425 1.094853 3.954638 7.124508 2.192648 3.460504 5.442052 7.512166 3.391699 8.706282 7.964400 5.852926 4.334801 0.000000 5.235490 9.459901 4.043631 6.724142 5.445380 9.702870 9.412754 10.714461 7.598499 4.213724 6.410559 4.241719 3.142484 5.915636 5.486838 6.661081 5.351772 7.306059 7.886983 3.032495 4.296558 2.148361 8.222860 4.650304 6.591754 5.433352 1.106988 7.154565 6.662541 5.361064 6.748302 7.792772 3.488844 2.991613 9.291853 3.816496 7.259387 0.000000 4.867177 8.881741 4.192515 6.442747 5.748774 8.808198 9.012513 10.167573 6.201567 2.467610 4.739939 3.981960 2.587161 5.382535 5.033303 6.181065 4.463242 6.692625 7.311112 3.572699 4.503355 2.150722 7.586111 3.417222 5.707739 3.993411 1.101754 6.062213 5.345805 3.705327 6.352159 7.175519 3.978735 4.027293 8.620312 2.521962 6.555492 1.793179 0.000000 6.110439 9.197048 5.196631 7.719904 5.382009 9.214065 9.008236 10.608742 7.940798 3.922878 6.201629 4.298270 3.237349 6.318269 5.602525 6.533741 6.065645 7.682151 7.829100 2.953914 4.261939 2.156231 8.381637 5.101628 7.381654 5.735131 1.106146 7.825954 7.116912 5.295544 6.408754 8.329584 2.892818 3.383654 9.458038 4.098003 8.164501 1.779453 1.798073 0.000000 4.974517 9.875593 6.073488 4.826777 9.935984 9.568403 11.047157 10.261344 2.688401 5.849005 5.133307 7.665950 6.973311 6.081244 7.228197 8.257150 3.408594 6.111411 8.230321 9.208310 9.007903 7.940720 7.282891 3.927593 2.167603 3.465062 7.972522 1.097019 2.182832 4.728071 9.202830 5.473802 10.078462 9.568807 7.624583 5.020710 2.529987 8.179815 7.123451 8.897682 0.000000 7.998131 2.364188 8.908196 8.498936 6.904881 1.001563 3.063234 3.034357 10.799727 9.487679 10.299300 6.627647 7.541808 6.109593 5.645993 4.413250 8.441560 5.582979 3.650136 8.454218 7.172548 8.502426 4.344304 8.525386 9.097673 9.265653 9.727801 9.790940 9.876354 9.658199 4.379810 6.368330 8.634529 9.327822 4.258598 8.226117 9.254539 10.601500 9.700885 10.031281 10.455365 0.000000 6.496750 11.054259 7.377358 6.779441 10.934927 10.438500 12.131679 11.641726 0.991475 5.232308 3.710869 8.556733 7.599605 7.454699 8.342346 9.353445 4.634596 7.676168 9.483273 9.840261 9.878479 8.410417 8.742540 4.426705 3.891368 3.266183 8.116573 2.494222 1.974665 3.863723 10.162596 7.254782 10.548859 10.306980 9.159825 5.399365 4.629602 8.417918 7.095548 8.856930 2.307080 11.275432 0.000000 6.326313 9.727179 6.306203 7.744570 7.901733 9.095893 10.085787 10.994295 4.771604 0.995044 2.357229 5.868652 4.558636 6.658945 6.503656 7.439063 5.102851 7.661408 8.308020 6.083246 6.709832 4.672165 8.452539 3.706743 5.982504 3.247468 3.894884 5.710588 4.483200 1.962576 7.672215 8.036078 6.287609 6.770742 9.335782 3.299747 7.047830 4.618853 2.906177 4.021573 6.648137 9.899386 5.761993 0.000000 0.1853685 0.0832791 0.0734678 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= 314 316 316 318 321 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 23436 NPrTT= 119986 LenC2= 18516 LenP2D= 55170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.74D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 315 316 317 318 318 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2235.27432818249 -2234.20669142166 1.067636760825 -2235.69523093113 -1.488539509468 -2234.27725784088 1.417973090252 -2236.29296464965 -2.015706808771 -2236.33292246509 -0.039957815438 -2236.42732922380 -0.094406758712 -2236.43537084528 -0.008041621485 -2236.43670428883 -0.001333443548 -2236.43687863911 -0.000174350279 -2236.43690906308 -0.000030423967 -2236.43691087291 -0.000001809829 -2236.43691220817 -0.000001335260 -2236.43691268279 -0.000000474623 -2236.43691273642 -0.000000053634 -2236.43691326298 -0.000000526556 -2236.43691333027 -0.000000067294 -2236.43691333311 -0.000000002836 -2236.43691333347 -0.000000000363 -2236.43691333356 -0.000000000094 -2236.43691333366 -0.000000000098 -2236.43691333355 0.000000000111 -2236.43691333 22 2.232315595641e+03 -1.213690214385e+04 4.230246815097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557572. IVT= 378462 IEndB= 378462 NGot= 4160749568 MDV= 2399723637 LenX= 2399723637 LenY= 2399604860 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41405434e+00 2.47119005e-01 1.77317505e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 8 8 8 8 8 8 8 8 8 7 7 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 1 1 -0.016220453 0.059048806 0.076979482 -0.068192870 -0.016037712 -0.008433751 -0.023130602 -0.173017018 0.020732909 0.015056116 0.069090766 -0.166447885 0.033208318 0.014659855 -0.036838540 -0.032351336 0.039872944 0.069179943 0.097756616 -0.133485029 0.031849039 0.054314282 0.131817750 -0.073817140 -0.011117205 -0.006642927 0.017230470 0.029008491 -0.014009320 0.007814340 -0.028964065 0.000600350 0.008487392 0.027699521 -0.009433920 -0.013873654 -0.018014386 0.020640694 0.028691394 0.036520814 0.018281322 0.029822566 0.001300700 0.018715662 0.005993978 0.005738018 -0.002525160 0.005298169 -0.010601880 0.013318156 0.015826721 -0.000200291 0.003431881 -0.002714213 -0.046767757 -0.017118854 -0.019904668 -0.006898136 0.002868785 0.010212321 -0.015268711 -0.015908286 0.012393337 -0.013844386 -0.031027865 0.007566775 -0.000774839 0.012342418 -0.003215418 0.003457752 -0.005817119 0.002903798 -0.004099047 0.019662472 -0.006344939 0.005403955 -0.010627544 0.005796204 0.000902314 0.010646664 0.001593136 0.010189691 0.003667983 -0.012849512 -0.004711961 0.008949961 -0.007906140 -0.009580903 0.005135943 -0.003142976 0.003287633 -0.004584649 0.001256044 -0.003227347 0.001663471 -0.004794696 0.004628997 -0.008959284 -0.003232074 0.000001374 -0.006247281 -0.006751472 0.005111567 0.004728363 0.000616093 0.001700563 -0.004587751 0.003384802 0.004215264 -0.000482162 -0.006575328 -0.006022971 -0.006181779 -0.002056147 -0.003425329 0.001999206 0.004900499 0.001514138 -0.008095106 0.004258326 -0.003163493 0.006119768 -0.001696541 -0.000113028 -0.003803173 0.005553902 -0.006964070 0.015706731 -0.004447703 -0.007361058 -0.004378008 0.006701157 0.173017018 0.034679437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2236.60600417663 -2236.60605798187 -0.000053805245 -2236.60605181161 0.000006170267 -2236.60605881370 -0.000007002096 -2236.60616497716 -0.000106163459 -2236.60616376633 0.000001210829 -2236.60616521233 -0.000001446000 -2236.60616543359 -0.000000221255 -2236.60616574438 -0.000000310793 -2236.60616575852 -0.000000014139 -2236.60616575982 -0.000000001304 -2236.60616575999 -0.000000000171 -2236.60616576005 -0.000000000056 -2236.60616576005 0.000000000002 -2236.60616576 14 2.228149868430e+03 -1.190086746590e+04 4.116027836284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557572. IVT= 378462 IEndB= 378462 NGot= 4160749568 MDV= 2399723637 LenX= 2399723637 LenY= 2399604860 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V -88.333154 -88.309156 -18.832339 -18.824275 -18.813960 -18.797374 -18.796849 -18.780735 -18.776544 -18.774533 -18.770665 -14.099086 -14.068763 -10.056427 -10.038849 -10.021172 -10.012214 -9.992423 -9.988735 -9.982211 -9.973988 -9.964626 -9.964529 -9.962670 -9.961345 -9.958492 -9.953589 -9.952521 -9.949284 -9.921869 -7.923672 -7.900362 -5.943262 -5.942354 -5.940797 -5.920121 -5.918386 -5.917664 -1.030170 -1.016375 -1.016282 -1.005730 -0.979791 -0.961227 -0.949198 -0.929734 -0.913678 -0.886698 -0.857928 -0.828926 -0.815473 -0.758984 -0.744633 -0.735326 -0.730385 -0.729533 -0.684371 -0.678853 -0.647065 -0.635286 -0.623378 -0.610446 -0.585971 -0.575695 -0.559944 -0.538848 -0.530851 -0.506751 -0.497783 -0.488589 -0.484525 -0.480688 -0.475366 -0.465430 -0.458407 -0.451858 -0.439279 -0.432499 -0.427125 -0.425404 -0.424216 -0.420492 -0.413679 -0.407038 -0.404937 -0.402747 -0.396312 -0.393215 -0.387996 -0.386964 -0.378090 -0.373243 -0.368678 -0.366997 -0.366214 -0.353763 -0.340432 -0.338983 -0.335025 -0.299419 -0.298131 -0.290541 -0.289977 -0.286502 -0.284286 -0.275379 -0.274201 -0.270223 -0.261548 -0.258121 -0.254215 -0.250028 -0.246730 -0.243206 -0.240840 -0.235631 -0.226875 -0.134326 -0.115446 -0.111581 -0.094753 -0.090404 -0.086695 -0.084525 -0.062772 -0.039030 -0.034796 -0.026473 -0.019359 -0.010295 0.000113 0.004078 0.005055 0.021746 0.039952 0.040135 0.064435 0.068158 0.073563 0.078892 0.093235 0.096226 0.104589 0.116680 0.119018 0.122294 0.125162 0.134766 0.139976 0.144347 0.147346 0.161056 0.172115 0.176229 0.179409 0.183174 0.185387 0.190153 0.193470 0.202666 0.206992 0.216035 0.221372 0.227844 0.237613 0.240474 0.243081 0.249738 0.259649 0.264952 0.269172 0.274257 0.274536 0.278066 0.289958 0.303266 0.308594 0.308945 0.312587 0.318891 0.327881 0.331903 0.339528 0.341190 0.345428 0.347739 0.350033 0.353192 0.361963 0.363579 0.371221 0.375108 0.378199 0.383673 0.390801 0.396847 0.398917 0.408655 0.413314 0.419438 0.424132 0.428869 0.432867 0.437404 0.443760 0.452882 0.458951 0.464635 0.471523 0.476953 0.488435 0.494115 0.499796 0.509397 0.520256 0.521114 0.532084 0.543139 0.554361 0.570989 0.577413 0.580710 0.584176 0.589001 0.602333 0.606085 0.614689 0.623627 0.626496 0.632752 0.642740 0.643964 0.650343 0.665595 0.675819 0.678952 0.693119 0.699867 0.708172 0.720825 0.725216 0.730389 0.741120 0.746139 0.752239 0.754926 0.766486 0.768572 0.777386 0.785131 0.788699 0.795227 0.801347 0.804115 0.810286 0.824633 0.828866 0.837669 0.841990 0.852735 0.859338 0.867055 0.891073 0.896217 0.908666 0.916193 0.921640 0.936208 0.951934 0.961914 0.966152 0.983236 0.990599 1.019839 1.025789 1.046543 1.051432 1.066312 1.073325 1.082714 1.086015 1.098193 1.121174 1.135415 1.151313 1.180702 1.195729 1.206883 1.257390 1.277624 1.285386 1.301920 1.329737 1.352749 1.373219 1.393475 1.410444 1.470586 1.489285 1.558433 1.571497 1.588101 1.607189 1.665909 1.704806 1.719316 4.995468 5.037342 5.068728 5.071568 5.126511 5.177202 7.293158 7.468071 22.210851 22.250184 22.379705 22.441920 22.472233 22.504579 22.533556 22.545209 22.557992 22.608746 22.624638 22.632105 22.637048 22.663330 22.678886 22.743765 22.764907 31.473076 31.505377 41.342328 41.397608 41.422343 41.435625 41.445415 41.458026 41.485908 41.525009 41.528443 191.524570 191.726390 121.098355 121.098150 29.116066 29.116288 29.119317 29.118153 29.118285 29.116755 29.116858 29.118863 29.118648 22.044083 22.046227 15.956877 15.956826 15.956262 15.955566 15.952456 15.953587 15.955256 15.952925 15.953597 15.952895 15.954214 15.954055 15.954378 15.954215 15.952171 15.953770 15.955135 18.407943 18.407305 17.470456 17.476447 17.477329 17.469404 17.475434 17.476714 2.493145 2.588444 2.585407 2.138022 2.584095 2.436900 2.859878 2.777402 2.870863 2.835054 1.681128 1.593179 1.821056 1.912896 1.711979 1.788888 1.671177 1.836338 1.932199 2.042495 2.455945 1.767025 1.624851 1.745953 1.747856 1.673748 1.856779 1.884923 1.585321 1.625716 1.755746 2.246974 1.416263 1.541530 1.665469 1.720079 1.436590 1.809621 1.336186 1.470215 1.624473 1.691374 2.458537 1.657119 1.680156 2.022509 1.936170 2.091127 1.328244 1.323738 1.681116 1.600668 2.066333 1.658383 1.551980 1.702299 1.506207 2.018184 1.898719 1.748984 1.720785 1.566791 2.130736 2.164430 2.178895 1.659578 1.903222 1.932151 1.536276 2.334656 2.151549 2.479914 2.073568 2.257934 2.238401 2.440572 2.111661 2.308595 1.880300 3.163374 2.021027 2.026316 1.965346 2.864773 1.766829 1.795379 2.775782 2.254955 2.322424 2.686346 2.802150 2.621824 2.713667 1.729925 2.953863 1.646582 1.622864 1.998014 2.073846 1.421927 1.731285 1.958535 1.705115 1.511583 1.316787 1.625387 2.002166 1.748418 1.649339 1.741281 1.514202 1.502624 1.824326 1.709923 1.537952 1.421114 1.462662 1.572155 1.503605 1.491890 1.542976 1.429313 1.903073 1.467923 1.495002 1.655330 1.807745 1.759397 1.467764 1.481350 1.415035 1.428566 1.430426 1.763542 1.649722 1.848077 1.724098 1.587612 1.519653 1.689730 1.837541 2.044701 2.171749 1.872282 2.019238 1.877940 1.969798 2.150450 1.823446 2.052467 1.770846 1.901800 2.217967 2.044046 2.070329 1.964406 2.052975 2.065781 1.989666 1.688078 1.811299 2.051721 2.180028 2.034292 2.340816 2.217008 2.098157 1.890232 2.215232 2.945621 2.446241 2.649172 2.262990 2.519263 2.270590 2.375742 2.689248 2.703675 2.275663 2.656977 1.964359 3.313882 2.917690 2.913536 2.627110 2.419981 2.304582 2.494802 2.257610 2.252787 2.329954 2.337197 2.381047 2.478757 2.620762 2.684739 2.564993 2.469384 2.549885 2.599555 2.415277 2.592011 2.505047 2.561281 2.474000 2.662598 2.543743 2.424305 2.591991 2.513495 2.567224 2.632242 2.529037 2.541227 2.870581 2.930405 2.463413 2.702509 2.837481 2.749591 2.784238 2.936051 2.939136 2.847920 2.748225 2.619507 2.832354 2.855358 2.946490 2.910864 3.031304 2.917347 3.029411 2.867320 2.941267 3.191491 2.985701 3.147295 2.810847 2.928293 2.906270 3.091079 2.757916 2.922177 2.960564 3.069037 2.902636 2.912816 2.802868 3.069332 2.695760 4.151016 3.265797 3.176542 2.958935 3.082107 4.713195 3.991531 3.526438 4.313020 4.100714 4.468501 4.427957 4.389401 4.374504 5.123193 5.082037 5.064715 13.805165 13.877322 13.880953 13.881567 13.810052 13.859251 29.709434 29.811080 57.410628 57.405983 57.415684 57.407092 57.403651 57.407911 57.405525 57.404936 57.405696 57.392054 57.380878 57.396864 57.401075 57.396983 57.396840 57.386805 57.388083 80.089892 80.051306 105.861193 105.855817 105.855115 105.853027 105.853616 105.850876 105.845974 105.844018 105.841506 495.318985 495.517098 2.228149868430D+03 PT25732.500S 2017-06-12T01:16:51.000+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 S S O O O O O O O O O N N 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 H H 1.011096 1.181312 -0.571443 -0.535174 -0.167859 -0.576758 -0.526330 -0.512796 -0.359159 -0.417640 -0.207052 -0.333259 -0.029156 -0.233519 0.544079 -0.294840 -0.092123 -0.150930 -0.227220 -0.636502 0.183457 0.200113 -0.223653 -0.277026 -0.246654 0.197860 -0.755747 -0.404156 0.191861 0.099927 0.305153 0.275585 0.273968 0.294581 0.296090 0.323960 0.279996 0.239757 0.247365 0.232297 0.241611 0.402342 0.366375 0.390210 0.00000 -18.79737 -18.79685 -18.78074 -18.77654 -18.77453 -18.77067 -14.09909 -14.06876 -10.05643 -10.03885 -10.02117 -10.01221 -9.99242 -9.98873 -9.98221 -9.97399 -9.96463 -9.96453 -9.96267 -9.96134 -9.95849 -9.95359 -9.95252 -9.94928 -9.92187 -7.92367 -7.90036 -5.94326 -5.94235 -5.94080 -5.92012 -5.91839 -5.91766 -1.03017 -1.01637 -1.01628 -1.00573 -0.97979 -0.96123 -0.94920 -0.92973 -0.91368 -0.88670 -0.85793 -0.82893 -0.81547 -0.75898 -0.74463 -0.73533 -0.73038 -0.72953 -0.68437 -0.67885 -0.64707 -0.63529 -0.62338 -0.61045 -0.58597 -0.57570 -0.55994 -0.53885 -0.53085 -0.50675 -0.49778 -0.48859 -0.48452 -0.48069 -0.47537 -0.46543 -0.45841 -0.45186 -0.43928 -0.43250 -0.42713 -0.42540 -0.42422 -0.42049 -0.41368 -0.40704 -0.40494 -0.40275 -0.39631 -0.39321 -0.38800 -0.38696 -0.37809 -0.37324 -0.36868 -0.36700 -0.36621 -0.35376 -0.34043 -0.33898 -0.33502 -0.29942 -0.29813 -0.29054 -0.28998 -0.28650 -0.28429 -0.27538 -0.27420 -0.27022 -0.26155 -0.25812 -0.25421 -0.25003 -0.24673 -0.24321 -0.24084 -0.23563 -0.22687 -0.13433 -0.11545 -0.11158 -0.09475 -0.09040 -0.08670 -0.08453 -0.06277 -0.03903 -0.03480 -0.02647 -0.01936 -0.01029 0.00011 0.00408 0.00505 0.02175 0.03995 0.04014 0.06443 0.06816 0.07356 0.07889 0.09324 0.09623 0.10459 0.11668 0.11902 0.12229 0.12516 0.13477 0.13998 0.14435 0.14735 0.16106 0.17211 0.17623 0.17941 0.18317 0.18539 0.19015 0.19347 0.20267 0.20699 0.21603 0.22137 0.22784 0.23761 0.24047 0.24308 0.24974 0.25965 0.26495 0.26917 0.27426 0.27454 0.27807 0.28996 0.30327 0.30859 0.30894 0.31259 0.31889 0.32788 0.33190 0.33953 0.34119 0.34543 0.34774 0.35003 0.35319 0.36196 0.36358 0.37122 0.37511 0.37820 0.38367 0.39080 0.39685 0.39892 0.40866 0.41331 0.41944 0.42413 0.42887 0.43287 0.43740 0.44376 0.45288 0.45895 0.46464 0.47152 0.47695 0.48843 0.49412 0.49980 0.50940 0.52026 0.52111 0.53208 0.54314 0.55436 0.57099 0.57741 0.58071 0.58418 0.58900 0.60233 0.60608 0.61469 0.62363 0.62650 0.63275 0.64274 0.64396 0.65034 0.66560 0.67582 0.67895 0.69312 0.69987 0.70817 0.72082 0.72522 0.73039 0.74112 0.74614 0.75224 0.75493 0.76649 0.76857 0.77739 0.78513 0.78870 0.79523 0.80135 0.80412 0.81029 0.82463 0.82887 0.83767 0.84199 0.85274 0.85934 0.86705 0.89107 0.89622 0.90867 0.91619 0.92164 0.93621 0.95193 0.96191 0.96615 0.98324 0.99060 1.01984 1.02579 1.04654 1.05143 1.06631 1.07333 1.08271 1.08601 1.09819 1.12117 1.13542 1.15131 1.18070 1.19573 1.20688 1.25739 1.27762 1.28539 1.30192 1.32974 1.35275 1.37322 1.39348 1.41044 1.47059 1.48928 1.55843 1.57150 1.58810 1.60719 1.66591 1.70481 1.71932 4.99547 5.03734 5.06873 5.07157 5.12651 5.17720 7.29316 7.46807 22.21085 22.25018 22.37971 22.44192 22.47223 22.50458 22.53356 22.54521 22.55799 22.60875 22.62464 22.63210 22.63705 22.66333 22.67889 22.74376 22.76491 31.47308 31.50538 41.34233 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0.38588 1.13254 0.85913 0.97915 0.85636 1.03917 1.31237 1.02014 0.20911 0.42390 0.35725 1.13266 0.85920 0.96504 0.95939 1.07433 1.25301 1.00964 0.44086 0.51638 0.35808 1.13290 0.85883 0.98680 1.01194 1.13143 0.94323 1.17772 0.43050 0.34208 0.46974 1.13289 0.85884 0.98551 1.01207 1.19180 0.98369 1.07838 0.46289 0.36993 0.41715 1.13233 0.85937 0.95456 0.89664 1.08251 1.14961 1.21857 0.31187 0.34533 0.42037 1.13236 0.85939 0.94998 0.90215 1.23165 1.07870 1.13301 0.47634 0.32837 0.36897 1.13256 0.85910 0.98050 0.85735 1.03560 1.21737 1.11371 0.29252 0.41028 0.30610 1.15924 0.83089 0.82701 0.75218 0.91910 0.97517 1.16577 0.13894 0.13783 0.43391 1.16005 0.82989 0.90912 0.83158 0.87010 1.06447 0.89111 0.09746 0.13193 0.27905 1.17447 0.81378 0.74275 0.62553 0.80863 0.92129 0.81911 0.11589 0.09789 0.12288 1.17432 0.81397 0.76197 0.32225 0.90523 0.82880 0.85251 -0.15406 -0.03837 0.00119 1.17434 0.81393 0.75479 0.57994 0.88764 0.91855 0.81844 0.08986 0.07014 0.21525 1.17442 0.81385 0.74137 0.59062 0.80143 0.88982 0.88403 0.08863 0.06969 0.03767 1.17439 0.81401 0.75758 0.54165 0.87664 0.90588 0.83087 0.03928 0.02055 0.19461 1.17444 0.81382 0.75165 0.61086 0.79087 0.93462 0.84922 0.01339 -0.02979 0.14084 1.17416 0.81417 0.72482 0.69772 0.86238 0.91788 0.94490 0.06901 0.17732 0.25740 1.17457 0.81406 0.79498 0.23159 0.87607 0.85629 0.74285 0.05470 0.11162 0.15223 1.17445 0.81412 0.77878 0.33270 0.91627 0.85990 0.76055 -0.04747 -0.03030 0.14724 1.17437 0.81403 0.75493 0.56463 0.87039 0.94230 0.80466 0.02903 0.17706 0.12599 1.17438 0.81375 0.75717 0.59751 0.86963 0.88635 0.85458 0.04485 0.20157 0.04516 1.17442 0.81401 0.75935 0.55670 0.85767 0.84446 0.90211 0.02906 0.10745 0.19629 1.17428 0.81395 0.74819 0.45471 0.89006 0.87064 0.86825 -0.05483 0.02444 0.03726 1.17415 0.81431 0.72240 0.73599 0.88229 0.93984 0.92772 0.15353 0.23102 0.20581 1.17431 0.81413 0.74602 0.54209 0.88876 0.88107 0.86817 0.17259 0.19849 0.09238 1.17448 0.81385 0.77769 0.35785 0.77741 0.86849 0.87129 0.04578 0.05615 0.08381 1.17463 0.81386 0.80361 0.24081 0.78542 0.78356 0.87315 0.14212 0.11626 0.14576 0.49972 0.17858 0.50234 0.19589 0.49995 0.22226 0.49666 0.21179 0.50487 0.20034 0.49791 0.14939 0.50202 0.19039 0.50300 0.24694 0.50355 0.20731 0.50566 0.26467 0.51063 0.25067 0.47291 0.14098 0.48111 0.15096 0.47153 0.14151 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 S S O O O O O O O O O N N 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 H H 0.860449 0.993199 -0.510038 -0.535488 -0.189109 -0.568579 -0.485162 -0.493141 -0.371164 -0.460920 -0.205085 -0.340037 -0.064763 -0.242224 0.532192 -0.322881 -0.091535 -0.155446 -0.049912 -0.639765 0.191046 0.293769 -0.257389 -0.244935 -0.241523 0.173048 -0.787054 -0.378007 0.173188 0.120814 0.321699 0.301771 0.277783 0.291553 0.294797 0.352708 0.307594 0.250052 0.289139 0.229668 0.238697 0.386101 0.367932 0.386958 0.00000 -2.61721868e+00 -1.13657626e-01 1.23052521e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6523 -0.2889 3.1277 7.3566 -216.9044 -154.4081 -201.3746 -5.8604 17.8318 -12.8943 -26.0087 36.4876 -10.4789 -5.8604 17.8318 -12.8943 -418.7481 -98.4864 74.4567 -150.6038 81.2701 -52.1621 12.1981 -17.6490 29.1758 74.7623 -13720.9936 -4069.1994 -2547.7796 -845.9510 614.2216 -561.8073 30.2479 59.4721 118.1175 -2604.1834 -2438.0607 -1055.2744 32.7092 96.4259 89.6944 0 -2236.6061658 6.051E-9 2.442E-5 -19.3368633,27.1276628,-7.7907995,-4.3570396,13.2574866,-9.5865626 C01 [X(C17H14N2O9S2)] -2.6172187 -0.1136576 1.2305252 @ 0.000101138 0.000051201 0.000050943 0.000015789 -0.000106999 -0.000049944 -0.000011656 -0.000033954 -0.000010156 0.000003529 -0.000014674 0.000000136 -0.000013652 0.000010325 0.000003440 -0.000055242 0.000026962 0.000085967 -0.000021070 0.000029731 -0.000000375 0.000032492 0.000038749 -0.000038916 0.000000024 -0.000003833 -0.000003373 -0.000006697 0.000021509 -0.000001475 0.000012146 0.000010006 -0.000004245 -0.000007621 0.000018826 0.000028181 -0.000002275 -0.000008503 -0.000010395 -0.000102081 -0.000007838 -0.000070782 0.000029202 -0.000004446 0.000005772 -0.000013629 -0.000014077 -0.000000092 -0.000000161 0.000001871 -0.000002819 0.000013595 0.000011970 0.000014289 0.000022927 0.000034824 0.000001994 -0.000008648 -0.000006559 -0.000029192 0.000022359 -0.000030803 0.000001064 -0.000005837 0.000030872 0.000015739 -0.000009626 -0.000019584 -0.000002225 -0.000012490 0.000006963 0.000015667 0.000011835 -0.000023025 0.000000269 0.000014669 0.000004220 -0.000016993 0.000010422 -0.000011515 0.000017955 -0.000012906 -0.000000061 0.000009280 0.000003937 0.000016068 -0.000016301 -0.000017052 -0.000032273 0.000003101 0.000000255 -0.000000916 0.000002002 0.000002989 -0.000004771 -0.000002663 -0.000000455 0.000008146 0.000014568 0.000000159 -0.000006004 0.000013907 -0.000002255 0.000000215 0.000000319 -0.000002724 -0.000001451 0.000000434 -0.000000488 0.000001811 -0.000004446 -0.000001480 0.000007351 -0.000003078 -0.000002986 -0.000001330 -0.000000465 -0.000000806 0.000001483 -0.000000794 0.000005121 -0.000002257 -0.000007857 0.000008000 0.000000613 -0.000002980 0.000001154 -0.000000619 -0.000005399 0.000000099 0.000001772 -0.000000063 440.3198999999998 AuxInfo=1/0/N:27,25,23,28,18,20,24,16,22,17,19,26,15,29,14,21,30,13,12,9,5,10,11,3,4,6,7,8,1,2/E:(24,25)(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,23.1,24.1,25.1,27.1,28.1/rA:44SSO1O1O1OO1O1OOO1NN2C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;s2;;;;;s12;s1;s12s14;s15;s1;s14;s2s16;;s5s12s20;s13s20;s18s19;s17;s17;s24;s22;s25;s9s26s28;s10s11s26;s16;s18;s20;s20;s23;s24;s25;s27;s27;s27;s28;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000080332 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H14N2O9S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 440.3198999999998 0 1 AuxInfo=1/0/N:27,25,23,28,18,20,24,16,22,17,19,26,15,29,14,21,30,13,12,9,5,10,11,3,4,6,7,8,1,2/E:(24,25)(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,23.1,24.1,25.1,27.1,28.1/rA:44SSO1O1O1OO1O1OOO1NN2C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;s2;;;;;s12;s1;s12s14;s15;s1;s14;s2s16;;s5s12s20;s13s20;s18s19;s17;s17;s24;s22;s25;s9s26s28;s10s11s26;s16;s18;s20;s20;s23;s24;s25;s27;s27;s27;s28;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4729.inp" -scrdir="/scratch/" chk=000080332-Freq.chk nprocshared=8 mem=31GB #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 000080332 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 32 32 16 16 16 16 16 16 16 16 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 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| 0.000201 0.000051 0.025157 0.009307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.227205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3320.0835645808 344 800 344 117 117 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 44 44 44 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 0 440.3198999999998 AuxInfo=1/0/N:27,25,23,28,18,20,24,16,22,17,19,26,15,29,14,21,30,13,12,9,5,10,11,3,4,6,7,8,1,2/E:(24,25)(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,23.1,24.1,25.1,27.1,28.1/rA:44SSO1O1O1OO1O1OOO1NN2C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;s2;;;;;s12;s1;s12s14;s15;s1;s14;s2s16;;s5s12s20;s13s20;s18s19;s17;s17;s24;s22;s25;s9s26s28;s10s11s26;s16;s18;s20;s20;s23;s24;s25;s27;s27;s27;s28;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.539407 0.000000 1.626135 7.303524 0.000000 1.641244 6.937214 2.820230 0.000000 5.251462 5.204636 4.692559 6.375165 0.000000 7.000523 1.858361 7.920853 7.537142 6.171938 0.000000 7.290129 1.615053 7.743150 7.881583 4.613928 2.830451 0.000000 7.187925 1.616672 8.101043 7.224785 6.447563 2.823381 2.814340 0.000000 6.080452 10.586607 6.865537 6.594718 10.234453 9.952010 11.574968 11.294150 0.000000 5.360152 9.151700 5.396645 6.758676 7.360970 8.631443 9.590320 10.355241 4.254999 0.000000 6.585016 10.300399 7.015146 7.656216 9.399279 9.501422 10.987532 11.340673 2.760350 2.318309 0.000000 3.352467 5.238263 3.090389 4.776694 2.387742 5.712688 5.302447 6.487862 7.848791 5.203161 7.119925 0.000000 3.261195 6.421569 2.851069 4.881757 3.585104 6.612215 6.584711 7.672049 6.821977 3.874734 5.913921 1.434916 0.000000 1.936637 4.622978 2.926421 2.816928 4.236092 5.116558 5.404968 5.393418 6.973683 5.800211 7.095308 2.507044 3.085599 0.000000 2.981054 4.145004 3.360840 4.116133 3.001289 4.684905 4.551194 5.257711 7.737592 5.766508 7.360132 1.413517 2.476870 1.419276 0.000000 4.265448 2.813511 4.732930 5.151762 3.035907 3.509517 3.141963 4.091655 8.764395 6.797030 8.298112 2.430988 3.651011 2.430273 1.423189 0.000000 1.907839 7.456241 2.943079 2.785517 6.565000 7.458128 8.331435 8.165564 4.176107 4.117500 4.876566 4.302989 3.666105 3.092364 4.048800 5.282087 0.000000 2.792408 4.123074 4.080262 2.920339 5.206653 4.631225 5.248563 4.532143 7.334115 6.806539 7.780124 3.792059 4.449959 1.405816 2.477351 2.834120 3.739837 0.000000 4.663925 1.878882 5.476852 5.160571 4.270724 2.743356 2.876442 2.866067 9.006043 7.630600 8.846677 3.700967 4.816594 2.744100 2.422114 1.395971 5.632290 2.394303 0.000000 5.016384 7.113690 4.020702 6.489256 2.525220 7.635505 6.746121 8.449558 9.039811 5.633265 7.884197 2.331605 2.362396 4.734955 3.716221 4.466008 5.858089 6.066359 5.832369 0.000000 4.494605 5.656119 3.846002 5.826937 1.251978 6.351306 5.318196 6.952508 9.143845 6.155303 8.239835 1.425527 2.384608 3.728277 2.531680 3.064811 5.610883 4.924197 4.416152 1.532101 0.000000 4.280655 7.363490 3.418355 5.881617 3.617877 7.619988 7.286063 8.680860 7.585342 4.156663 6.406220 2.221044 1.322198 4.297945 3.554732 4.594194 4.704166 5.686032 5.878046 1.513216 2.383784 0.000000 4.140924 2.817440 5.275611 4.266477 5.248909 3.450875 4.118619 3.144618 8.388442 7.682808 8.650695 4.287537 5.196864 2.438748 2.874925 2.479567 5.040565 1.409820 1.402725 6.561202 5.233419 6.389298 0.000000 2.898570 7.779744 3.473407 4.106809 6.557401 7.565471 8.513805 8.701183 3.713349 2.724029 3.691021 4.188161 3.193092 3.704204 4.252022 5.466910 1.397071 4.559743 6.028194 5.460799 5.464251 4.104964 5.696983 0.000000 2.808310 8.192866 3.992201 2.894386 7.834331 8.143028 9.242379 8.686915 3.725034 5.032550 5.217021 5.631235 5.071521 4.033271 5.197904 6.322334 1.407464 4.271706 6.425223 7.243276 6.945624 6.100088 5.575043 2.466550 0.000000 4.215050 8.806082 4.816148 5.204304 7.865477 8.353226 9.603680 9.707901 2.424484 2.398636 2.464074 5.488223 4.403974 4.996895 5.548722 6.663339 2.430125 5.681850 7.142025 6.623655 6.745626 5.180565 6.756958 1.420665 2.860319 0.000000 5.071135 8.752611 4.134784 6.662067 5.052395 8.851259 8.710077 10.076419 7.243944 3.529473 5.825622 3.661965 2.462565 5.460914 4.910384 6.001662 5.065985 6.838557 7.242399 2.678090 3.846614 1.496738 7.656596 4.205635 6.380646 4.976662 0.000000 4.129848 9.164242 5.181055 4.285789 8.944967 8.874750 10.246454 9.685390 2.443959 4.862389 4.440037 6.642133 5.897177 5.228419 6.289185 7.369960 2.409302 5.436917 7.468864 8.144081 7.980275 6.858998 6.641385 2.830606 1.404050 2.473995 6.903947 0.000000 4.694273 9.451456 5.527003 5.264766 8.970394 8.978942 10.420317 10.163607 1.386807 3.734894 3.029193 6.593410 5.634974 5.635547 6.446618 7.527891 2.789483 6.051571 7.794592 7.889135 7.906218 6.483158 7.173391 2.453655 2.455268 1.431463 6.313694 1.420988 0.000000 5.410719 9.427289 5.777469 6.572829 8.260934 8.801889 10.081194 10.482589 2.877018 1.418241 1.249117 5.959291 4.733286 5.977325 6.239307 7.265119 3.790919 6.765686 7.880686 6.757775 7.090181 5.269478 7.702469 2.515583 4.347901 1.487862 4.783229 3.845910 2.548133 0.000000 5.159355 2.927446 5.390087 6.151067 2.572375 3.611198 2.682574 4.398324 9.511877 7.135304 8.770299 2.656154 3.917060 3.431429 2.189694 1.093622 6.147938 3.927323 2.174007 4.232366 2.836476 4.617402 3.462307 6.164655 7.272071 7.332544 6.043060 8.275319 8.312521 7.762707 0.000000 2.801315 5.000503 4.276942 2.363785 6.158453 5.454379 6.226869 5.148520 7.043680 7.133424 7.879908 4.664637 5.142796 2.160646 3.453523 3.927206 3.590326 1.095245 3.402170 6.870774 5.826502 6.379256 2.184759 4.652384 3.766511 5.667594 7.412538 4.947401 5.783726 6.905514 5.020000 0.000000 6.050484 7.467571 5.110949 7.547009 2.890839 7.893360 6.910825 8.896138 9.700676 5.999841 8.275270 3.127549 3.149483 5.622648 4.472512 4.993892 6.772893 6.911205 6.388988 1.104285 2.189558 2.201172 7.267082 6.234688 8.174517 7.291980 3.034057 8.997193 8.623662 7.231957 4.541518 7.778855 0.000000 5.237506 7.808350 3.976854 6.596168 2.901089 8.500054 7.419643 9.046335 9.543858 6.285100 8.542312 3.060002 3.095033 5.225857 4.361302 5.179010 6.241087 6.555218 6.493175 1.106040 2.170697 2.185966 7.136358 5.973124 7.575040 7.167611 3.045144 8.535098 8.369891 7.386211 5.004461 7.275207 1.777943 0.000000 4.977717 2.934056 6.211062 4.815938 6.227797 3.512165 4.431609 2.704382 8.898560 8.570038 9.350858 5.380120 6.273119 3.441700 3.967978 3.462080 5.781631 2.193862 2.181444 7.645833 6.294744 7.478403 1.093396 6.520937 6.106179 7.482651 8.728999 7.111819 7.744085 8.471938 4.351980 2.550734 8.339105 8.206233 0.000000 3.036873 7.442350 3.248189 4.516703 5.726201 7.272837 7.990619 8.519162 4.604952 2.356829 3.964325 3.381178 2.220843 3.544668 3.726935 4.949819 2.168001 4.631728 5.729378 4.465252 4.575730 3.074744 5.652389 1.093324 3.450590 2.185974 3.233216 3.923698 3.451004 2.731350 5.502610 4.959702 5.181801 5.053748 6.585050 0.000000 2.866194 8.191434 4.143800 2.318163 8.058353 8.309544 9.309273 8.501315 4.631763 6.085582 6.301714 6.020643 5.668013 4.123758 5.436914 6.498504 2.171222 4.122671 6.447433 7.716996 7.287302 6.715149 5.440071 3.445424 1.094853 3.954639 7.124508 2.192648 3.460504 5.442053 7.512166 3.391699 8.706281 7.964399 5.852927 4.334801 0.000000 5.235489 9.459900 4.043631 6.724142 5.445379 9.702870 9.412754 10.714461 7.598499 4.213724 6.410559 4.241718 3.142483 5.915636 5.486838 6.661081 5.351771 7.306059 7.886983 3.032495 4.296558 2.148361 8.222860 4.650304 6.591754 5.433352 1.106988 7.154565 6.662541 5.361064 6.748302 7.792772 3.488844 2.991613 9.291852 3.816496 7.259387 0.000000 4.867177 8.881741 4.192516 6.442747 5.748774 8.808197 9.012514 10.167574 6.201566 2.467609 4.739938 3.981960 2.587161 5.382536 5.033303 6.181065 4.463242 6.692625 7.311111 3.572699 4.503356 2.150723 7.586111 3.417222 5.707739 3.993411 1.101755 6.062212 5.345805 3.705327 6.352159 7.175519 3.978735 4.027293 8.620312 2.521961 6.555491 1.793180 0.000000 6.110439 9.197049 5.196632 7.719905 5.382009 9.214065 9.008236 10.608742 7.940797 3.922878 6.201629 4.298270 3.237349 6.318270 5.602525 6.533741 6.065644 7.682152 7.829100 2.953915 4.261940 2.156232 8.381637 5.101629 7.381654 5.735130 1.106146 7.825954 7.116912 5.295544 6.408754 8.329585 2.892818 3.383654 9.458038 4.098003 8.164501 1.779453 1.798074 0.000000 4.974517 9.875592 6.073488 4.826777 9.935984 9.568403 11.047158 10.261344 2.688401 5.849005 5.133307 7.665950 6.973312 6.081245 7.228197 8.257151 3.408594 6.111412 8.230321 9.208310 9.007904 7.940720 7.282892 3.927593 2.167603 3.465062 7.972523 1.097020 2.182832 4.728072 9.202830 5.473803 10.078461 9.568807 7.624584 5.020710 2.529987 8.179814 7.123451 8.897682 0.000000 7.998131 2.364188 8.908196 8.498937 6.904882 1.001564 3.063235 3.034358 10.799727 9.487680 10.299300 6.627647 7.541808 6.109593 5.645992 4.413250 8.441560 5.582978 3.650137 8.454218 7.172548 8.502426 4.344304 8.525386 9.097672 9.265652 9.727802 9.790940 9.876354 9.658199 4.379810 6.368330 8.634529 9.327822 4.258598 8.226117 9.254539 10.601500 9.700885 10.031281 10.455365 0.000000 6.496750 11.054259 7.377358 6.779441 10.934927 10.438500 12.131679 11.641727 0.991474 5.232308 3.710869 8.556734 7.599606 7.454699 8.342347 9.353446 4.634596 7.676168 9.483273 9.840260 9.878479 8.410417 8.742541 4.426705 3.891368 3.266183 8.116573 2.494223 1.974665 3.863723 10.162595 7.254783 10.548858 10.306979 9.159825 5.399365 4.629603 8.417917 7.095547 8.856930 2.307081 11.275432 0.000000 6.326313 9.727179 6.306203 7.744570 7.901733 9.095892 10.085788 10.994295 4.771604 0.995044 2.357228 5.868652 4.558636 6.658945 6.503656 7.439063 5.102851 7.661408 8.308020 6.083246 6.709833 4.672166 8.452539 3.706743 5.982504 3.247467 3.894884 5.710588 4.483200 1.962576 7.672215 8.036079 6.287609 6.770742 9.335782 3.299748 7.047831 4.618853 2.906177 4.021573 6.648137 9.899386 5.761992 0.000000 C17H14N2O9S2 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 0 440.3198999999998 AuxInfo=1/0/N:27,25,23,28,18,20,24,16,22,17,19,26,15,29,14,21,30,13,12,9,5,10,11,3,4,6,7,8,1,2/E:(24,25)(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,23.1,24.1,25.1,27.1,28.1/rA:44SSO1O1O1OO1O1OOO1NN2C3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;s2;;;;;s12;s1;s12s14;s15;s1;s14;s2s16;;s5s12s20;s13s20;s18s19;s17;s17;s24;s22;s25;s9s26s28;s10s11s26;s16;s18;s20;s20;s23;s24;s25;s27;s27;s27;s28;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1853685 0.0832791 0.0734678 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= 23436 NPrTT= 119986 LenC2= 18516 LenP2D= 55170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.74D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 314 316 317 318 318 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2235.33736253328 -2233.22059841397 2.116764119311 -2234.98959102328 -1.768992609312 -2233.21430338324 1.775287640044 -2236.49920752556 -3.284904142329 -2236.39303355137 0.106173974192 -2236.52710619391 -0.134072642534 -2236.60392764495 -0.076821451043 -2236.60513031981 -0.001202674864 -2236.60607842083 -0.000948101016 -2236.60617342308 -0.000095002253 -2236.60618788938 -0.000014466300 -2236.60619408024 -0.000006190855 -2236.60621467748 -0.000020597243 -2236.60620804669 0.000006630788 -2236.60621570138 -0.000007654690 -2236.60621526215 0.000000439230 -2236.60621581285 -0.000000550694 -2236.60621583529 -0.000000022445 -2236.60621583724 -0.000000001949 -2236.60621583758 -0.000000000337 -2236.60621583775 -0.000000000167 -2236.60621583782 -0.000000000071 -2236.60621584 23 2.228149593729e+03 -1.190086735567e+04 4.116027981518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1781558132. IVT= 379022 IEndB= 379022 NGot= 4160749568 MDV= 2399723077 LenX= 2399723077 LenY= 2399604300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1781192457. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 8.46D+02 7.79D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 6.01D+02 4.08D+00. 132 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 1.58D+00 2.35D-01. 132 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 3.23D-03 1.16D-02. 123 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 1.44D-06 8.59D-05. 33 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 1.31D-10 9.47D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 2.65D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 687 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.266 1.466 313.879 12.622 -21.407 218.998 618.351 23.032 734.559 69.937 -79.549 474.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5597.200S 2017-06-12T01:28:59.000+02:00 -88.33316 -88.30915 -18.83233 -18.82428 -18.81397 -18.79739 -18.79685 -18.78073 -18.77655 -18.77453 -18.77066 -14.09908 -14.06877 -10.05642 -10.03884 -10.02116 -10.01222 -9.99244 -9.98874 -9.98220 -9.97398 -9.96462 -9.96454 -9.96268 -9.96135 -9.95848 -9.95358 -9.95252 -9.94929 -9.92187 -7.92368 -7.90035 -5.94327 -5.94236 -5.94080 -5.92011 -5.91838 -5.91766 -1.03017 -1.01637 -1.01629 -1.00573 -0.97979 -0.96123 -0.94920 -0.92974 -0.91368 -0.88669 -0.85793 -0.82892 -0.81548 -0.75898 -0.74463 -0.73533 -0.73038 -0.72953 -0.68437 -0.67886 -0.64706 -0.63528 -0.62338 -0.61044 -0.58597 -0.57569 -0.55994 -0.53885 -0.53085 -0.50675 -0.49779 -0.48859 -0.48453 -0.48069 -0.47536 -0.46543 -0.45840 -0.45185 -0.43928 -0.43250 -0.42713 -0.42540 -0.42422 -0.42049 -0.41368 -0.40704 -0.40494 -0.40274 -0.39631 -0.39322 -0.38800 -0.38696 -0.37809 -0.37325 -0.36868 -0.36700 -0.36621 -0.35376 -0.34043 -0.33898 -0.33503 -0.29942 -0.29814 -0.29054 -0.28998 -0.28650 -0.28429 -0.27538 -0.27420 -0.27023 -0.26155 -0.25813 -0.25421 -0.25002 -0.24673 -0.24320 -0.24084 -0.23563 -0.22687 -0.13433 -0.11545 -0.11158 -0.09475 -0.09040 -0.08670 -0.08452 -0.06278 -0.03903 -0.03479 -0.02647 -0.01936 -0.01029 0.00010 0.00408 0.00504 0.02174 0.03995 0.04014 0.06443 0.06816 0.07357 0.07889 0.09323 0.09621 0.10458 0.11668 0.11902 0.12229 0.12516 0.13477 0.13997 0.14435 0.14735 0.16104 0.17212 0.17622 0.17940 0.18317 0.18538 0.19014 0.19342 0.20269 0.20699 0.21605 0.22137 0.22783 0.23763 0.24047 0.24312 0.24975 0.25966 0.26492 0.26916 0.27424 0.27453 0.27803 0.28996 0.30326 0.30858 0.30894 0.31260 0.31890 0.32790 0.33190 0.33954 0.34114 0.34543 0.34774 0.35004 0.35317 0.36196 0.36358 0.37123 0.37514 0.37823 0.38373 0.39080 0.39684 0.39891 0.40863 0.41333 0.41942 0.42413 0.42888 0.43287 0.43744 0.44375 0.45298 0.45893 0.46462 0.47151 0.47695 0.48842 0.49410 0.49979 0.50937 0.52023 0.52111 0.53208 0.54310 0.55435 0.57098 0.57741 0.58071 0.58417 0.58899 0.60233 0.60609 0.61465 0.62362 0.62645 0.63275 0.64273 0.64395 0.65036 0.66560 0.67583 0.67894 0.69312 0.69987 0.70818 0.72082 0.72523 0.73039 0.74109 0.74614 0.75222 0.75491 0.76649 0.76857 0.77739 0.78513 0.78870 0.79524 0.80134 0.80412 0.81028 0.82464 0.82885 0.83768 0.84198 0.85274 0.85933 0.86705 0.89105 0.89620 0.90867 0.91620 0.92165 0.93622 0.95194 0.96194 0.96615 0.98325 0.99062 1.01987 1.02578 1.04655 1.05143 1.06632 1.07332 1.08271 1.08602 1.09825 1.12120 1.13545 1.15131 1.18070 1.19572 1.20689 1.25736 1.27762 1.28539 1.30190 1.32974 1.35276 1.37321 1.39344 1.41044 1.47059 1.48927 1.55842 1.57151 1.58809 1.60719 1.66589 1.70483 1.71931 4.99546 5.03732 5.06874 5.07156 5.12651 5.17719 7.29313 7.46808 22.21086 22.25018 22.37971 22.44193 22.47224 22.50457 22.53356 22.54521 22.55800 22.60875 22.62464 22.63211 22.63704 22.66332 22.67889 22.74376 22.76491 31.47308 31.50538 41.34233 41.39760 41.42235 41.43562 41.44541 41.45803 41.48591 41.52500 41.52844 191.52456 191.72640 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 S S O O O O O O O O O N N 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 H H 0.860552 0.993083 -0.510058 -0.535493 -0.189087 -0.568548 -0.485091 -0.493136 -0.371206 -0.460904 -0.205118 -0.339938 -0.064923 -0.242274 0.532240 -0.322873 -0.091529 -0.155419 -0.050108 -0.639814 0.191044 0.293980 -0.257436 -0.245098 -0.241462 0.173194 -0.787097 -0.378151 0.173294 0.120827 0.321762 0.301743 0.277783 0.291560 0.294806 0.352777 0.307549 0.250056 0.289133 0.229680 0.238725 0.386103 0.367928 0.386947 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 29 30 S S O O O O O O O O O N N C C C C C C C C C C C C C C C C C 0.860552 0.993083 -0.510058 -0.535493 -0.189087 -0.182445 -0.485091 -0.493136 -0.003278 -0.073957 -0.205118 -0.339938 -0.064923 -0.242274 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