Gaussian 09 GINC-KIMIK2019 CBGUSER 000233010 EM64L-G09RevD.01 15-Dec-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 368.27869999999973 0 1 AuxInfo=1/0/N:19,20,21,22,14,15,17,18,25,26,23,24,27,16,10,11,12,13,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s7;s9;s9;s2s10;s2s11;s10;s11;s1;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s8s25s26;s9;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6587.inp" -scrdir="/scratch/" chk=000233010.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233010 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 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 5 6 7 7 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 3 4 7 16 12 13 8 8 9 29 27 10 11 28 12 14 13 15 17 18 19 30 20 31 23 24 21 32 22 33 21 34 22 35 36 37 25 38 26 39 27 40 27 41 1.4504 1.4436 1.7095 1.7489 1.3924 1.3954 1.2184 1.2186 1.4935 1.0306 1.4916 1.5131 1.5133 1.1268 1.402 1.4036 1.401 1.4045 1.4044 1.4038 1.3952 1.09 1.3945 1.0992 1.3961 1.3968 1.3924 1.0881 1.3928 1.0876 1.4035 1.0883 1.4035 1.089 1.0906 1.0905 1.3992 1.0971 1.3981 1.0978 1.4001 1.0961 1.4009 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 12 1 1 9 5 5 6 7 7 7 10 10 11 9 9 12 9 9 13 2 2 10 2 2 11 10 10 19 11 11 20 1 1 23 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 25 16 16 26 23 23 27 24 24 27 8 8 25 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 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 4 7 16 7 16 16 13 9 29 29 6 27 27 10 11 28 11 28 28 12 14 14 13 15 15 10 17 17 11 18 18 19 30 30 20 31 31 23 24 24 21 32 32 22 33 33 21 34 34 22 35 35 19 36 36 20 37 37 25 38 38 26 39 39 27 40 40 27 41 41 25 26 26 121.6223 108.2002 107.7598 106.4923 108.7028 102.4145 117.207 120.5011 117.9279 112.0928 125.3183 117.3607 117.3207 106.9135 111.4479 108.6478 111.171 109.6009 109.0048 121.2027 121.1125 117.66 121.1985 121.293 117.5071 123.4207 113.7639 122.8154 123.385 113.5586 123.0548 120.597 119.3712 120.0291 120.5605 119.4774 119.9616 119.6078 119.4504 120.9409 118.0633 119.8769 122.0597 117.9287 119.9894 122.0813 120.3939 119.9547 119.6512 120.4965 119.7524 119.751 120.468 119.7333 119.7984 120.4233 119.7371 119.8386 119.8595 120.5816 119.5549 119.8941 120.406 119.6939 118.7687 121.0233 120.2079 118.7509 121.085 120.1638 119.1322 119.0877 121.7799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 3 3 4 4 16 16 3 3 4 4 7 7 13 13 12 12 1 1 1 29 29 29 5 5 6 6 7 7 11 11 28 28 7 7 10 10 28 28 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 2 2 10 10 2 2 11 11 10 10 30 30 11 11 31 31 1 1 24 24 1 1 23 23 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 38 38 16 16 39 39 23 23 40 40 24 24 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 7 7 7 7 16 16 16 16 16 16 12 12 13 13 9 9 9 9 9 9 27 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 29 9 29 9 29 23 24 23 24 23 24 10 17 11 18 10 11 28 10 11 28 25 26 25 26 12 14 12 14 12 14 13 15 13 15 13 15 2 17 2 17 19 30 19 30 2 18 2 18 20 31 20 31 21 32 21 32 22 33 22 33 21 34 21 34 22 35 22 35 25 38 25 38 26 39 26 39 19 36 19 36 20 37 20 37 17 36 17 36 18 37 18 37 27 40 27 40 27 41 27 41 8 26 8 26 8 25 8 25 -9.8461 133.8913 -142.1416 1.5957 103.8044 -112.4583 -162.1612 17.4847 -28.5565 151.0894 83.8645 -96.4895 -10.2375 169.6753 9.9691 -169.5921 -149.8912 88.4388 -31.683 64.4426 -57.2274 -177.3492 0.6258 -179.2244 -179.2045 0.9452 -107.9957 70.1504 13.8489 -168.0051 134.4204 -47.4335 105.0714 -74.4878 -14.095 166.3458 -135.0175 45.4233 -2.3362 177.7588 179.4558 -0.4492 -178.021 1.3845 0.1886 179.5942 2.8675 -177.6124 -177.5572 1.963 177.9918 -1.7448 -1.5831 178.6803 -179.6619 0.233 0.2514 -179.8537 178.6454 -1.0634 -0.9175 179.3737 0.2557 -179.9125 -179.1459 0.6859 0.2266 -179.6382 179.9619 0.0971 -179.5832 1.1414 0.7763 -178.4991 179.5975 -1.3005 -0.7614 178.3406 0.2108 -179.9705 -179.6817 0.1371 -0.5308 179.8409 179.1715 -0.4568 -0.4626 179.7188 179.7051 -0.1136 0.8689 -179.5033 -179.2663 0.3616 -0.1696 179.9624 179.1132 -0.7547 0.14 179.9539 -178.9684 0.8455 179.7007 -0.4533 -0.4303 179.4157 -179.6858 0.4681 0.4985 -179.3476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 246 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 15571 LenP2D= 48184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.38D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00216 0.00481 0.00568 0.00901 0.01319 0.01458 0.01505 0.01613 0.01727 0.01737 0.01872 0.02014 0.02040 0.02074 0.02076 0.02082 0.02085 0.02089 0.02094 0.02098 0.02102 0.02109 0.02110 0.02116 0.02118 0.02120 0.02131 0.02135 0.02139 0.02141 0.02151 0.02209 0.04580 0.06726 0.07117 0.08989 0.09755 0.10196 0.11232 0.12375 0.12738 0.15672 0.15885 0.15935 0.15969 0.15987 0.15999 0.15999 0.16000 0.16000 0.16005 0.16016 0.16022 0.16297 0.16784 0.18575 0.20289 0.22000 0.22002 0.22018 0.22597 0.22682 0.23080 0.23704 0.23975 0.24480 0.24704 0.24852 0.24999 0.25035 0.25213 0.26328 0.27508 0.27759 0.29776 0.31425 0.32054 0.33602 0.33929 0.33999 0.34120 0.34146 0.34471 0.34748 0.34771 0.34807 0.34922 0.34991 0.35045 0.35101 0.35283 0.38723 0.41102 0.41344 0.41612 0.41862 0.41925 0.42729 0.43960 0.44687 0.44898 0.45055 0.45456 0.45572 0.45668 0.45908 0.45952 0.46063 0.46180 0.46293 0.46486 0.46637 0.49789 0.91592 0.96039 0.96945 RFO step: Lambda=-9.48086558D-09. 1 2 0.00054408 0.00000016 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D108 D109 D110 3.08946 3.08021 3.56893 3.57625 2.66644 2.67344 2.43657 2.43697 2.88210 1.97042 2.81580 2.87435 2.87631 2.08935 2.67718 2.67752 2.67823 2.68063 2.66900 2.66613 2.66082 2.07122 2.66262 2.07218 2.65356 2.65402 2.65947 2.06707 2.66138 2.06724 2.68133 2.06848 2.67921 2.06820 2.06951 2.06951 2.66530 2.06823 2.66360 2.06777 2.66807 2.06504 2.66930 2.06502 2.13963 1.86008 1.86053 1.93829 1.86717 1.75957 2.06261 1.98741 1.82040 1.94543 2.17176 2.05599 2.05543 1.82996 1.98073 1.82836 1.95469 1.93727 1.92725 2.10510 2.11830 2.05907 2.10393 2.12070 2.05773 2.13831 2.02044 2.12443 2.13600 2.01880 2.12828 2.11496 2.07051 2.09753 2.11101 2.07257 2.09957 2.05565 2.06118 2.16601 2.08065 2.07537 2.12712 2.07844 2.07732 2.12733 2.08880 2.09730 2.09706 2.09280 2.09259 2.09778 2.09825 2.08807 2.09684 2.09750 2.08776 2.09787 2.05819 2.10265 2.12200 2.05851 2.10150 2.12280 2.06954 2.12566 2.08798 2.06961 2.12605 2.08753 2.07005 2.06874 2.14435 0.39361 2.51801 -1.97638 0.14803 2.33304 -1.82574 -2.69498 0.41938 -0.37814 2.73622 1.64913 -1.51970 -0.19802 2.93823 0.18228 -2.94434 -2.71177 1.43293 -0.67064 1.51783 -0.62066 -2.72422 -0.00295 -3.13466 3.14057 0.00886 -1.83919 1.26099 0.31611 -2.86690 2.47905 -0.70396 1.73731 -1.35954 -0.33060 2.85574 -2.49914 0.68720 -0.06617 3.08108 3.11546 -0.02048 -3.09172 0.02951 0.00951 3.13074 0.09670 -3.06080 -3.08806 0.03763 3.07011 -0.06255 -0.02787 3.12265 -3.12256 0.00833 0.01374 -3.13855 3.10743 -0.01984 -0.01926 3.13666 0.00783 -3.14028 -3.11309 0.02199 0.00039 -3.13492 3.13292 -0.00239 3.12696 0.01276 0.01439 -3.09982 -3.12536 -0.01307 -0.01287 3.09942 0.00428 3.13868 -3.12628 0.00812 -0.00955 -3.14034 3.11729 -0.01350 -0.01488 3.13394 3.13323 -0.00114 0.01881 -3.13364 -3.12908 0.00165 -0.00137 -3.14076 3.11252 -0.02688 -0.00159 3.13780 -3.11351 0.02588 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-0.00018 -0.00023 -0.00021 -0.00025 0.00022 0.00013 0.00019 0.00010 0.00023 0.00013 0.00001 -0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00007 0.00008 -0.00002 -0.00005 -0.00011 -0.00015 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00002 0.00009 -0.00002 0.00012 0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00006 0.00007 0.00005 0.00001 0.00007 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 -0.00005 0.00010 0.00007 -0.00001 -0.00002 -0.00003 -0.00003 -0.00007 0.00001 0.00009 0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00005 0.00004 -0.00018 -0.00004 0.00010 0.00001 0.00000 -0.00012 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00005 0.00004 -0.00002 -0.00005 -0.00004 0.00004 -0.00004 0.00000 0.00005 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00009 0.00007 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00006 0.00000 -0.00002 0.00006 0.00004 0.00072 0.00071 0.00078 0.00077 0.00061 0.00060 0.00023 0.00025 -0.00028 -0.00026 0.00009 0.00006 0.00006 0.00021 0.00018 0.00018 0.00000 0.00000 0.00002 0.00001 -0.00039 -0.00037 -0.00033 -0.00030 -0.00042 -0.00040 0.00032 0.00027 0.00028 0.00023 0.00038 0.00033 0.00008 0.00006 0.00006 0.00004 -0.00005 -0.00008 -0.00003 -0.00005 0.00002 0.00000 0.00007 0.00005 0.00000 -0.00002 -0.00005 -0.00007 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00005 -0.00001 -0.00006 -0.00007 -0.00005 -0.00006 0.00004 0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00003 0.00004 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 3.08942 3.08017 3.56903 3.57632 2.66643 2.67343 2.43654 2.43695 2.88203 1.97043 2.81589 2.87439 2.87633 2.08935 2.67717 2.67753 2.67823 2.68064 2.66901 2.66614 2.66082 2.07122 2.66262 2.07218 2.65356 2.65402 2.65947 2.06707 2.66137 2.06724 2.68134 2.06848 2.67922 2.06820 2.06951 2.06951 2.66531 2.06824 2.66361 2.06777 2.66805 2.06504 2.66930 2.06502 2.13968 1.86013 1.86058 1.93811 1.86713 1.75967 2.06262 1.98741 1.82028 1.94548 2.17178 2.05599 2.05542 1.82998 1.98079 1.82840 1.95467 1.93722 1.92721 2.10514 2.11826 2.05907 2.10398 2.12066 2.05772 2.13833 2.02042 2.12442 2.13603 2.01879 2.12827 2.11497 2.07050 2.09753 2.11103 2.07257 2.09955 2.05556 2.06124 2.16603 2.08066 2.07535 2.12712 2.07846 2.07729 2.12734 2.08880 2.09730 2.09707 2.09279 2.09259 2.09779 2.09824 2.08808 2.09685 2.09749 2.08777 2.09788 2.05819 2.10260 2.12206 2.05849 2.10154 2.12276 2.06952 2.12566 2.08800 2.06959 2.12605 2.08754 2.07004 2.06872 2.14439 0.39357 2.51795 -1.97638 0.14801 2.33310 -1.82570 -2.69426 0.42009 -0.37736 2.73699 1.64974 -1.51910 -0.19780 2.93848 0.18200 -2.94459 -2.71168 1.43299 -0.67058 1.51803 -0.62048 -2.72405 -0.00294 -3.13466 3.14059 0.00887 -1.83958 1.26062 0.31578 -2.86720 2.47862 -0.70436 1.73763 -1.35926 -0.33033 2.85597 -2.49876 0.68753 -0.06609 3.08114 3.11552 -0.02044 -3.09177 0.02943 0.00949 3.13069 0.09672 -3.06080 -3.08799 0.03767 3.07012 -0.06257 -0.02792 3.12258 -3.12259 0.00832 0.01373 -3.13855 3.10739 -0.01988 -0.01928 3.13664 0.00783 -3.14029 -3.11306 0.02201 0.00043 -3.13494 3.13298 -0.00240 3.12691 0.01269 0.01434 -3.09988 -3.12532 -0.01303 -0.01284 3.09945 0.00426 3.13868 -3.12632 0.00810 -0.00954 -3.14033 3.11730 -0.01349 -0.01485 3.13395 3.13326 -0.00113 0.01880 -3.13366 -3.12903 0.00170 -0.00135 -3.14072 3.11255 -0.02683 -0.00158 3.13778 -3.11349 0.02587 3.13911 -0.01281 -0.00465 3.12662 -3.13760 0.01432 0.00618 -3.12509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002747 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310482e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 5 6 7 7 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 3 4 7 16 12 13 8 8 9 29 27 10 11 28 12 14 13 15 17 18 19 30 20 31 23 24 21 32 22 33 21 34 22 35 36 37 25 38 26 39 27 40 27 41 1.6349 1.63 1.8886 1.8925 1.411 1.4147 1.2894 1.2896 1.5251 1.0427 1.4901 1.521 1.5221 1.1056 1.4167 1.4169 1.4173 1.4185 1.4124 1.4109 1.408 1.096 1.409 1.0965 1.4042 1.4044 1.4073 1.0938 1.4083 1.0939 1.4189 1.0946 1.4178 1.0944 1.0951 1.0951 1.4104 1.0945 1.4095 1.0942 1.4119 1.0928 1.4125 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 12 1 1 9 5 5 6 7 7 7 10 10 11 9 9 12 9 9 13 2 2 10 2 2 11 10 10 19 11 11 20 1 1 23 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 25 16 16 26 23 23 27 24 24 27 8 8 25 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 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 4 7 16 7 16 16 13 9 29 29 6 27 27 10 11 28 11 28 28 12 14 14 13 15 15 10 17 17 11 18 18 19 30 30 20 31 31 23 24 24 21 32 32 22 33 33 21 34 34 22 35 35 19 36 36 20 37 37 25 38 38 26 39 39 27 40 40 27 41 41 25 26 26 122.5918 106.5745 106.6008 111.0557 106.981 100.8157 118.1789 113.8701 104.3012 111.4648 124.4329 117.7995 117.7675 104.8491 113.4877 104.7573 111.9953 110.9973 110.423 120.6132 121.3699 117.9759 120.5461 121.5073 117.899 122.5159 115.7626 121.7208 122.384 115.6685 121.9417 121.1786 118.6317 120.1794 120.952 118.7496 120.2964 117.7798 118.0968 124.1034 119.2123 118.9098 121.875 119.086 119.0216 121.8871 119.6796 120.1664 120.1529 119.9083 119.8968 120.1938 120.2206 119.6379 120.1402 120.1778 119.62 120.1993 117.9258 120.4731 121.5819 117.9437 120.407 121.6273 118.5759 121.7915 119.6325 118.5798 121.8135 119.6066 118.6049 118.5301 122.8624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 3 3 4 4 16 16 3 3 4 4 7 7 13 13 12 12 1 1 1 29 29 29 5 5 6 6 7 7 11 11 28 28 7 7 10 10 28 28 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 2 2 10 10 2 2 11 11 10 10 30 30 11 11 31 31 1 1 24 24 1 1 23 23 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 38 38 16 16 39 39 23 23 40 40 24 24 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 7 7 7 7 16 16 16 16 16 16 12 12 13 13 9 9 9 9 9 9 27 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 29 9 29 9 29 23 24 23 24 23 24 10 17 11 18 10 11 28 10 11 28 25 26 25 26 12 14 12 14 12 14 13 15 13 15 13 15 2 17 2 17 19 30 19 30 2 18 2 18 20 31 20 31 21 32 21 32 22 33 22 33 21 34 21 34 22 35 22 35 25 38 25 38 26 39 26 39 19 36 19 36 20 37 20 37 17 36 17 36 18 37 18 37 27 40 27 40 27 41 27 41 8 26 8 26 8 25 8 22.5521 144.2716 -113.238 8.4814 133.6731 -104.6074 -154.4111 24.0285 -21.6658 156.7738 94.4882 -87.0722 -11.346 168.3481 10.4438 -168.698 -155.373 82.1007 -38.4246 86.9651 -35.5612 -156.0865 -0.1688 -179.6029 179.9415 0.5075 -105.3777 72.2492 18.1116 -164.2614 142.0389 -40.3341 99.5403 -77.8957 -18.9422 163.6218 -143.1903 39.3738 -3.7913 176.5326 178.5029 -1.1731 -177.1424 1.6909 0.5451 179.3784 5.5407 -175.3708 -176.9327 2.1558 175.9046 -3.584 -1.5968 178.9146 -178.9094 0.4773 0.7873 -179.826 178.0426 -1.1365 -1.1034 179.7175 0.4487 -179.9246 -178.3667 1.2601 0.0226 -179.6176 179.5033 -0.1369 179.1619 0.7308 0.8243 -177.6067 -179.0702 -0.7489 -0.7376 177.5837 0.245 179.833 -179.1228 0.4652 -0.5469 -179.9283 178.6077 -0.7736 -0.8526 179.5615 179.5206 -0.0653 1.0778 -179.5444 -179.283 0.0948 -0.0786 -179.9525 178.3341 -1.5398 -0.0911 179.7825 -178.3907 1.4828 179.8572 -0.7347 -0.266 179.1421 -179.7694 0.8222 0.3542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.27869999999973 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H 1S|2S 0.74090 1.22758 0.97489 1.00626 1.15264 0.39237 1.80018 1.79828 1.80079 0.20827 0.20876 0.20688 0.75427 0.72543 0.76434 0.47137 0.45043 0.18606 1.13226 0.85936 0.94406 0.90364 1.11717 1.09671 1.24784 0.27850 0.25542 0.42568 1.13251 0.85907 0.95398 1.02992 1.21792 1.19196 1.00959 0.44115 0.42981 0.29274 1.13253 0.85903 0.95819 1.02108 1.24447 1.12698 1.04273 0.45506 0.36945 0.32854 1.13261 0.85892 0.98355 0.90713 1.22350 1.06543 1.05867 0.34331 0.35523 0.24466 1.13261 0.85892 0.98343 0.90717 1.31417 1.04770 0.98593 0.39743 0.34501 0.20155 1.15935 0.83092 0.81766 0.82311 1.12848 0.98196 0.95367 0.43852 0.28855 0.22334 1.15950 0.83052 0.90155 0.55807 1.02742 0.98703 0.96865 0.19531 0.28336 0.04792 1.17431 0.81392 0.71994 0.71280 0.87356 0.86018 0.87602 0.07499 0.04429 0.21865 1.17426 0.81389 0.74734 0.35191 0.91421 0.89020 0.83005 -0.14475 -0.16035 0.18501 1.17426 0.81392 0.74833 0.34492 0.88918 0.90608 0.84204 -0.18255 -0.05064 0.15061 1.17438 0.81374 0.77081 0.34719 0.78642 0.92948 0.84716 0.11183 -0.04595 0.17803 1.17438 0.81374 0.77122 0.34116 0.96526 0.77136 0.82608 -0.05403 0.10608 0.18111 1.17436 0.81399 0.75393 0.54937 0.91893 0.92325 0.78663 0.15190 0.07676 0.23143 1.17436 0.81397 0.75355 0.57475 0.94593 0.89431 0.78873 0.07238 0.13236 0.22016 1.17428 0.81383 0.75407 0.52458 0.86564 0.83359 0.95648 -0.08048 0.22414 -0.00751 1.17431 0.81405 0.75096 0.53555 0.93755 0.90021 0.80607 0.10433 0.10776 0.23326 1.17431 0.81405 0.75065 0.53655 0.91315 0.91352 0.81863 0.12770 0.10132 0.21984 1.17436 0.81413 0.75235 0.51803 0.92645 0.91063 0.79347 0.12912 0.03594 0.20525 1.17436 0.81411 0.75231 0.52580 0.91646 0.90867 0.80437 -0.00428 0.16505 0.21063 1.17439 0.81412 0.75629 0.53175 0.90532 0.93391 0.77937 -0.03161 0.14791 0.20504 1.17439 0.81412 0.75651 0.53024 0.94300 0.88747 0.78757 0.13160 0.01579 0.17418 1.17436 0.81402 0.75408 0.54813 0.91042 0.76123 0.95124 -0.02785 0.18397 0.13037 1.17436 0.81402 0.75265 0.55490 0.92580 0.75925 0.94000 0.00312 0.18709 0.09717 1.17437 0.81404 0.75593 0.56019 0.92939 0.75387 0.94033 0.10448 0.19866 0.10856 1.17436 0.81403 0.75526 0.56232 0.91478 0.75640 0.95295 0.07805 0.20323 0.13230 1.17440 0.81394 0.77279 0.35925 0.78946 0.82849 0.95972 -0.02537 0.20298 -0.24464 0.50254 0.20907 0.47981 0.17106 0.51850 0.24051 0.50700 0.19109 0.51349 0.21767 0.51400 0.21902 0.51859 0.24653 0.51824 0.24588 0.51764 0.24422 0.51797 0.24557 0.50657 0.21026 0.50565 0.20966 0.50410 0.20090 0.50429 0.20044 -1.9346 2.3555 0.1785 3.0533 -182.2628 -164.9975 -161.5930 -1.4978 1.4738 5.5842 -12.6450 4.6203 8.0247 -1.4978 1.4738 5.5842 -367.6604 166.3238 -31.0903 2.4624 -5.8202 14.1076 12.3269 22.0140 -10.6149 -17.3102 -12750.4270 -3783.0776 -778.1122 818.3044 179.5570 674.4770 -10.0622 103.0086 -177.3381 -2368.5501 -2073.8315 -842.9998 2.4926 23.2067 200.9518 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 0 368.27869999999973 AuxInfo=1/0/N:19,20,21,22,14,15,17,18,25,26,23,24,27,16,10,11,12,13,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s7;s9;s9;s2s10;s2s11;s10;s11;s1;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s8s25s26;s9;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.456088 0.000000 1.634873 5.883233 0.000000 1.629979 5.972792 2.863641 0.000000 6.822882 10.914403 7.661763 7.226238 0.000000 6.822945 10.851538 7.226629 7.668374 2.281650 0.000000 1.888597 3.803193 2.828633 2.904410 7.442309 7.404411 0.000000 6.125791 10.278551 6.773448 6.776513 1.289375 1.289591 6.755270 0.000000 2.867755 2.953309 3.032734 3.935704 8.760839 8.454292 1.525140 7.959814 0.000000 4.115682 2.479329 4.358516 5.226105 9.081532 8.684993 2.414252 8.279054 1.521039 0.000000 3.557481 2.481499 3.677789 4.110613 9.957262 9.808522 2.548167 9.231061 1.522078 2.522788 0.000000 5.199968 1.411019 5.573842 6.044569 10.128633 9.883909 3.398174 9.420211 2.552507 1.416703 2.849176 0.000000 4.781621 1.414726 5.079685 5.141101 10.881445 10.840890 3.483688 10.227399 2.553046 2.851328 1.417261 2.424406 0.000000 4.615219 3.744708 4.752766 5.952099 8.576862 7.929925 3.093387 7.691725 2.562203 1.416885 3.839711 2.428553 4.260307 0.000000 3.577147 3.748140 3.416152 3.831405 10.349991 10.227711 3.309665 9.627092 2.566257 3.840695 1.418529 4.257918 2.429458 5.048903 0.000000 1.892468 6.711942 2.832338 2.835500 4.967976 4.966578 2.913693 4.233431 4.143146 4.973911 5.195057 6.158584 6.324447 4.983958 5.425455 0.000000 6.419050 2.391269 6.818105 7.308044 10.655490 10.360462 4.566672 9.969171 3.860592 2.471019 4.254647 1.412375 3.678621 2.824517 5.655307 7.138539 0.000000 5.744070 2.391889 6.014083 5.791864 12.020734 12.091917 4.688982 11.421393 3.861045 4.256095 2.472831 3.676106 1.410857 5.658308 2.828372 7.415734 4.755954 0.000000 5.947880 4.219840 6.152517 7.229610 9.184237 8.501275 4.339512 8.343057 3.859100 2.460865 4.970951 2.810827 5.083834 1.408048 6.270011 6.143972 2.450312 6.419266 0.000000 4.776531 4.219259 4.675376 4.658282 11.539493 11.540259 4.555958 10.883054 3.861076 4.971064 2.460376 5.078495 2.806918 6.271244 1.408999 6.657807 6.413874 2.449684 7.395114 0.000000 6.730654 3.688183 7.057644 7.823002 10.212573 9.721605 4.943479 9.471036 4.364168 2.844237 5.134220 2.432190 4.846526 2.444254 6.521764 7.126258 1.407333 6.037079 1.418900 7.453402 0.000000 5.733950 3.689482 5.840503 5.574210 12.317761 12.406113 5.121803 11.714712 4.365661 5.136295 2.845527 4.843818 2.430176 6.525738 2.446934 7.553296 6.035899 1.408340 7.458275 1.417778 7.245098 0.000000 2.833785 7.377716 4.073510 3.084191 4.178924 4.807631 3.709863 3.784915 5.139115 5.881511 6.068498 6.907418 7.051199 5.933088 6.309282 1.404205 7.816464 8.061237 6.964530 7.416477 7.835876 8.216225 0.000000 2.838558 7.282516 3.093585 4.086014 4.807600 4.176248 3.633129 3.783941 4.553035 5.196494 5.804637 6.517296 6.988697 4.864056 6.092968 1.404445 7.379458 8.181441 5.954256 7.421734 7.131419 8.364016 2.481080 0.000000 4.148799 8.514561 5.203729 4.472759 2.769129 3.650031 4.900344 2.495620 6.298877 6.860229 7.355275 7.906916 8.313761 6.671883 7.664990 2.411663 8.666619 9.380765 7.549665 8.807394 8.499795 9.596620 1.410415 2.853465 0.000000 4.151361 8.432541 4.477502 5.213284 3.650043 2.767336 4.842575 2.495208 5.830663 6.283444 7.138945 7.569117 8.260796 5.743108 7.487362 2.411326 8.275566 9.484057 6.630507 8.811125 7.856349 9.722947 2.853505 1.409517 2.480523 0.000000 4.635739 8.958585 5.335301 5.338038 2.382187 2.381967 5.336877 1.490057 6.559397 7.004244 7.787374 8.172819 8.819929 6.558901 8.144757 2.743378 8.847981 9.990879 7.371457 9.395192 8.482490 10.243679 2.426454 2.426293 1.411880 1.412533 0.000000 2.800496 3.892156 2.383916 4.113198 8.699868 8.157635 2.099413 7.784365 1.105634 2.177425 2.171085 3.391027 3.390547 2.770041 2.759934 4.008233 4.598245 4.599069 4.147525 4.142141 4.893330 4.892362 5.210146 4.153983 6.313187 5.474137 6.391100 0.000000 2.372111 3.583605 3.587760 2.785155 7.699334 7.944083 1.042703 7.166660 2.139424 2.868116 2.646357 3.461667 3.276049 3.740147 3.407871 3.417599 4.613845 4.335471 4.827101 4.434562 5.185570 4.816265 3.868111 4.379338 5.104713 5.502219 5.772056 2.961488 0.000000 4.213786 4.637955 4.189612 5.707557 7.879524 7.054047 3.064516 6.902563 2.754730 2.167295 4.207033 3.419453 4.919513 1.096042 5.218086 4.342431 3.920412 6.318055 2.176131 6.548134 3.440437 7.015954 5.408036 3.987406 6.059269 4.835040 5.783250 2.594515 3.914874 0.000000 3.040997 4.642494 2.541052 3.414999 9.841900 9.627877 3.308850 9.070277 2.762833 4.207920 2.170477 4.917375 3.421758 5.215949 1.096549 4.877864 6.313514 3.924909 6.542924 2.178660 7.009006 3.443535 5.857698 5.460972 7.188039 6.867819 7.589498 2.577533 3.620154 5.152859 0.000000 7.277486 2.573614 7.730604 8.021396 11.548616 11.355434 5.417418 10.922558 4.716122 3.448439 4.839952 2.164493 3.971950 3.917956 6.198907 8.075531 1.093846 4.788943 3.453825 6.759402 2.191553 6.157301 8.676090 8.401002 9.548561 9.300216 9.808937 5.519076 5.312146 5.013788 6.977273 0.000000 6.708821 2.574253 7.059111 6.719563 12.764470 12.891254 5.512394 12.206861 4.716170 4.841574 3.450484 3.970343 2.164424 6.202450 3.921861 8.306732 4.790713 1.093937 6.766608 3.453286 6.160475 2.192667 8.881061 9.083446 10.168847 10.345983 10.806459 5.521391 5.074496 6.981956 5.018318 4.572374 0.000000 6.550308 5.314202 6.690249 7.917382 9.032286 8.166070 5.094373 8.153233 4.735420 3.450260 5.952891 3.905405 6.155460 2.174789 7.198643 6.478607 3.441406 7.500477 1.094590 8.378309 2.184421 8.509422 7.288578 6.083119 7.691935 6.562599 7.334723 4.866484 5.656998 2.509170 7.370198 4.362344 7.857957 0.000000 5.202872 5.313416 4.956974 4.914296 11.967051 11.980916 5.328296 11.318869 4.736549 5.952114 3.448614 6.149304 3.901341 7.199010 2.172635 7.091480 7.493772 3.441226 8.376735 1.094444 8.502907 2.183727 7.833271 7.859488 9.228339 9.249689 9.830212 4.858684 5.237955 7.375236 2.507696 7.849474 4.362476 9.328446 0.000000 7.779864 4.558892 8.123432 8.862443 10.815599 10.302913 5.992264 10.106164 5.459130 3.939368 6.194619 3.425285 5.806408 3.437733 7.585962 8.069085 2.168922 6.914936 2.184736 8.470201 1.095135 8.176689 8.718478 8.021669 9.285902 8.636401 9.222735 5.971449 6.194707 4.347793 8.095788 2.526636 6.917253 2.518612 9.529636 0.000000 6.704387 4.560074 6.807683 6.387260 13.273769 13.430633 6.174332 12.708473 5.460433 6.197048 3.940644 5.803885 3.423402 7.590983 3.440174 8.538070 6.914205 2.169636 8.476410 2.184360 8.177544 1.095137 9.141558 9.391617 10.533918 10.751058 11.235534 5.971374 5.805972 8.104287 4.350547 6.914222 2.527613 9.537756 2.519069 9.063501 0.000000 2.933866 7.226293 4.387109 2.613565 4.861906 5.791248 3.774506 4.683515 5.254875 6.076809 5.952589 6.948609 6.832790 6.350336 6.122351 2.174493 7.912288 7.707793 7.390255 7.082510 8.104380 7.811784 1.094462 3.461000 2.191800 3.947143 3.433317 5.487381 3.650279 5.978937 5.766941 8.679577 8.491680 7.835671 7.471710 9.001989 8.667035 0.000000 2.940561 7.054396 2.634381 4.404398 5.791023 4.859264 3.640450 4.682613 4.202185 4.861349 5.471332 6.253356 6.718441 4.484578 5.724614 2.173799 7.139319 7.925456 5.635597 7.090923 6.871316 8.080630 3.460254 1.094215 3.946838 2.191255 3.433323 3.575612 4.549639 3.517487 5.037962 8.191579 8.857674 5.759578 7.518498 7.785146 9.122060 4.344223 0.000000 5.026192 9.207166 6.187978 5.089575 2.421257 3.969574 5.722476 2.689558 7.180605 7.704416 8.164929 8.654672 9.040144 7.550127 8.474329 3.419972 9.365605 10.050859 8.350859 9.543346 9.220771 10.273960 2.192576 3.945643 1.092773 3.457577 2.171002 7.285694 5.775050 7.008292 8.046444 10.189879 10.790201 8.488598 9.951557 9.958982 11.169134 2.559433 5.039172 0.000000 5.030287 9.075362 5.098937 6.200765 3.968151 2.418136 5.636697 2.688177 6.453074 6.790965 7.822821 8.110597 8.955827 6.070952 8.192574 3.419793 8.726557 10.219890 6.853028 9.549981 8.163468 10.480362 3.945652 2.191984 3.457270 1.092764 2.171303 5.983025 6.382414 5.079981 7.542003 9.781356 11.081752 6.627556 9.986628 8.879849 11.525990 5.039426 2.559486 4.337647 0.000000 0.2989070 0.0943869 0.0775851 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= 290 290 290 290 291 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 15253 LenP2D= 46803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.94D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 286 286 287 287 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1613.38487017303 -1613.57597077917 -0.191100606142 -1607.20229478735 6.373675991819 -1613.85486795742 -6.652573170060 -1614.04517506162 -0.190307104210 -1613.96422828984 0.080946771789 -1614.12993286167 -0.165704571833 -1614.16252382001 -0.032590958341 -1614.16393769263 -0.001413872617 -1614.16478111998 -0.000843427350 -1614.16487859821 -0.000097478237 -1614.16488441905 -0.000005820839 -1614.16492489428 -0.000040475227 -1614.16493578702 -0.000010892738 -1614.16493396639 0.000001820627 -1614.16494022987 -0.000006263484 -1614.16494116302 -0.000000933142 -1614.16494128129 -0.000000118273 -1614.16494129442 -0.000000013132 -1614.16494129491 -0.000000000493 -1614.16494129502 -0.000000000105 -1614.16494129500 0.000000000021 -1614.16494129 22 1.609927793772e+03 -8.905622245224e+03 3.120194907929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 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. -7.61148542e-01 9.26709797e-01 7.02263520e-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 41 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039445207 0.110435806 0.015509555 -0.002107172 0.002297047 0.002410098 -0.056681499 -0.050588563 -0.163120982 -0.017923016 -0.112804798 0.151713108 0.051683189 0.002406179 0.081446486 0.029604623 0.018985315 -0.089735365 -0.019479512 0.038528520 0.004081494 -0.069040550 -0.018267807 0.006970140 0.004683032 0.002786856 -0.010091055 -0.000176511 -0.003961575 -0.003248742 0.002619783 0.001242364 -0.004482509 -0.005685238 0.007932957 0.004752976 -0.010711937 0.003372431 0.005133776 0.003917776 -0.001202530 -0.002527457 0.006277527 -0.009017685 -0.007342447 0.046898462 0.011338396 -0.007040653 0.001101809 0.000429834 0.000857281 0.000347898 -0.001380343 0.000374088 0.010983795 0.003682349 -0.002149933 -0.002973605 -0.009509626 -0.004372375 0.000468749 0.012030749 0.003730198 -0.012296477 -0.003663360 0.000827031 -0.001106741 -0.001792190 0.015472796 -0.006225658 0.001219968 -0.014283470 0.005481409 -0.000052809 0.009004077 0.005334737 0.002220008 -0.009116187 -0.004773878 -0.000929692 -0.000447023 -0.001765475 -0.001242701 0.013237953 0.006522046 -0.007429175 -0.000026079 0.002953467 -0.002811974 -0.001325459 -0.001711545 0.002603608 0.002529202 -0.003363222 0.000471008 0.001005592 -0.001393291 0.003247263 0.001584925 0.004112821 0.001998588 -0.000704616 -0.001001382 -0.003532511 -0.001718783 0.000420034 0.003228522 0.000715854 -0.003371577 -0.000884361 -0.000021897 -0.000745168 -0.000336713 -0.001907571 0.000005739 -0.000918137 0.002414992 -0.000478314 0.000122052 -0.002356070 0.000149662 -0.000253270 0.002247050 0.163120982 0.030291373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1614.25029440151 -1614.25033517387 -0.000040772357 -1614.25033511393 0.000000059934 -1614.25033514350 -0.000000029562 -1614.25033541634 -0.000000272839 -1614.25033547683 -0.000000060495 -1614.25033548279 -0.000000005958 -1614.25033548294 -0.000000000157 -1614.25033548284 0.000000000101 -1614.25033548300 -0.000000000153 -1614.25033548 10 1.607514434952e+03 -8.738602682676e+03 3.038704481563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.320580 -18.826012 -18.820724 -18.820688 -18.788733 -18.787704 -14.231328 -14.055994 -10.004282 -9.993984 -9.986266 -9.983601 -9.976756 -9.968640 -9.968377 -9.967730 -9.967671 -9.939469 -9.933976 -9.926044 -9.925899 -9.922981 -9.922250 -9.920311 -9.920300 -9.918306 -9.915365 -7.911668 -5.931538 -5.929915 -5.928753 -1.130565 -1.010698 -0.995436 -0.975709 -0.902804 -0.856279 -0.850062 -0.801526 -0.789877 -0.776389 -0.739571 -0.731905 -0.710691 -0.694742 -0.691741 -0.676765 -0.639121 -0.614248 -0.611972 -0.593425 -0.580175 -0.563901 -0.554865 -0.526867 -0.521088 -0.513566 -0.498417 -0.488915 -0.482366 -0.478378 -0.468114 -0.451029 -0.449325 -0.447191 -0.443290 -0.435159 -0.430163 -0.426352 -0.412898 -0.411217 -0.405349 -0.400350 -0.396260 -0.389290 -0.384420 -0.375354 -0.363994 -0.351229 -0.349967 -0.346552 -0.329435 -0.323094 -0.313632 -0.300763 -0.293998 -0.291020 -0.290108 -0.282865 -0.276194 -0.271769 -0.264579 -0.262819 -0.257855 -0.253606 -0.247014 -0.240136 -0.230536 -0.205537 -0.160870 -0.114093 -0.094221 -0.090680 -0.065033 -0.055321 -0.050207 -0.039214 -0.031882 -0.029293 -0.010451 0.035498 0.043458 0.051164 0.061218 0.072820 0.078042 0.085053 0.086088 0.103540 0.116530 0.117218 0.118328 0.123807 0.127551 0.128765 0.131732 0.134773 0.136242 0.142056 0.150908 0.167548 0.169544 0.174948 0.180448 0.185690 0.190615 0.194569 0.207675 0.216054 0.223223 0.228394 0.231623 0.243544 0.246314 0.256108 0.259462 0.266098 0.272082 0.273400 0.279809 0.286025 0.287430 0.290191 0.301727 0.302702 0.305128 0.315058 0.319027 0.323505 0.324505 0.327235 0.335040 0.344205 0.344980 0.346360 0.351272 0.352647 0.355179 0.359186 0.360140 0.362893 0.366774 0.369798 0.373663 0.377492 0.385398 0.391341 0.393770 0.396179 0.404808 0.406973 0.414521 0.427254 0.438024 0.448343 0.450317 0.454607 0.462011 0.465719 0.477833 0.488647 0.493054 0.500043 0.514556 0.520785 0.522475 0.532163 0.540596 0.545923 0.557225 0.567507 0.574616 0.580328 0.587734 0.596538 0.602501 0.608181 0.614094 0.618426 0.623716 0.631300 0.636941 0.657128 0.661917 0.669480 0.677128 0.683891 0.694110 0.711530 0.716575 0.722844 0.730800 0.753188 0.764450 0.773229 0.791665 0.804238 0.805726 0.816872 0.825920 0.835570 0.838699 0.855504 0.864767 0.872058 0.896454 0.904496 0.916499 0.928537 0.938751 0.946594 0.958241 0.976364 0.983880 0.987708 1.000405 1.008758 1.018813 1.020832 1.056590 1.063230 1.078796 1.096170 1.123519 1.126930 1.157264 1.166283 1.184312 1.204188 1.216303 1.247365 1.279068 1.302874 1.319432 1.346145 1.349862 1.398990 1.416319 1.421716 1.475663 1.497296 1.528926 1.573043 1.725038 1.764074 5.046170 5.109914 5.158038 7.366729 22.215632 22.266062 22.381371 22.481948 22.507309 22.520615 22.536068 22.552653 22.570055 22.574474 22.615721 22.654388 22.657661 22.663262 22.666541 22.707419 22.720776 22.768256 22.772927 31.321209 31.437553 41.409469 41.426244 41.429861 41.534687 41.539069 191.611809 121.098164 29.115142 29.116484 29.116939 29.118815 29.118704 22.046773 22.047121 15.954907 15.953323 15.954769 15.954745 15.957246 15.954269 15.954694 15.954133 15.954577 15.953590 15.953779 15.955985 15.954511 15.954209 15.955901 15.954180 15.955787 15.954313 15.955625 18.407232 17.469128 17.475494 17.476890 2.500822 2.536287 2.560059 2.819474 2.841423 1.867375 1.578462 1.543086 1.664479 1.860378 1.650179 1.731096 1.706275 1.675586 2.127468 1.729830 2.206735 2.021951 1.544401 1.709232 1.402956 1.703549 1.536103 1.840326 1.611256 1.502155 1.901723 1.708252 1.752101 1.633038 1.872179 2.045502 1.330210 1.695202 1.542795 1.196160 1.318574 1.391276 1.931832 1.813608 1.739746 1.433470 1.447399 1.337046 1.234322 1.439666 1.425990 1.693623 1.425037 1.032822 1.396975 1.494776 1.425531 1.783077 1.398463 1.919983 1.944078 1.733590 2.365194 2.121934 2.242317 2.326269 2.581502 1.598557 1.198199 1.334457 1.642542 1.689828 2.407587 3.122445 1.464065 2.241995 1.542402 1.587064 1.556941 2.324373 2.070823 2.716214 2.757493 2.781033 1.967055 1.869020 1.784676 1.657666 1.537422 1.796431 1.764046 1.438753 1.349560 1.387152 1.492944 1.480132 1.612429 1.204918 1.433743 2.049228 1.584463 1.602955 1.684061 2.165849 1.340794 1.790889 1.781010 1.815067 1.940788 2.125707 1.316150 1.055509 1.349310 1.704723 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74107 1.22732 0.97842 1.00448 1.14530 0.60319 1.79767 1.79592 1.79646 0.20970 0.20950 0.20824 0.70115 0.68294 0.70176 0.53991 0.44289 0.30213 1.13229 0.85936 0.94438 0.90893 1.14999 1.06406 1.23069 0.32496 0.24286 0.41749 1.13286 0.85891 0.97856 1.02133 1.23083 1.21647 0.81466 0.50099 0.49454 0.28201 1.13288 0.85887 0.98190 1.01454 1.21837 0.99699 1.03993 0.48852 0.36661 0.41322 1.13277 0.85881 0.99299 0.93107 1.28179 1.04788 0.95316 0.40084 0.35471 0.24023 1.13277 0.85881 0.99290 0.93099 1.25291 1.00631 1.02376 0.38548 0.33260 0.27859 1.15993 0.83027 0.87067 0.89129 1.08262 0.86542 0.92828 0.38706 0.30408 0.17581 1.15967 0.83046 0.89546 0.64476 1.00298 0.95875 0.94632 0.18180 0.26257 0.08986 1.17433 0.81388 0.72261 0.73481 0.83482 0.86348 0.90787 0.05574 0.08373 0.25604 1.17431 0.81392 0.74762 0.37808 0.88912 0.88229 0.83985 -0.08025 -0.17179 0.11880 1.17430 0.81397 0.74674 0.37710 0.87629 0.89999 0.84126 -0.11675 -0.04573 0.08873 1.17442 0.81379 0.76978 0.36069 0.79288 0.91018 0.83781 0.12259 -0.06246 0.16226 1.17442 0.81379 0.76975 0.35627 0.94046 0.75786 0.84248 -0.03129 0.09316 0.15331 1.17439 0.81401 0.75443 0.56105 0.88031 0.91935 0.81146 0.16387 0.05937 0.22854 1.17438 0.81401 0.75344 0.57931 0.91365 0.88504 0.81557 0.09576 0.10859 0.22598 1.17449 0.81385 0.75667 0.57439 0.79063 0.83750 0.92694 -0.06220 0.17202 0.02118 1.17434 0.81408 0.75039 0.54565 0.90216 0.89493 0.83311 0.13013 0.08872 0.22038 1.17434 0.81408 0.75007 0.54934 0.88992 0.90544 0.83553 0.14071 0.07981 0.21890 1.17439 0.81416 0.75251 0.52980 0.88813 0.91031 0.81430 0.14788 0.04610 0.17837 1.17439 0.81414 0.75302 0.53597 0.88870 0.90830 0.81419 0.02854 0.16707 0.17060 1.17443 0.81415 0.75660 0.54234 0.86503 0.93444 0.80093 0.02885 0.14247 0.15482 1.17442 0.81414 0.75647 0.54241 0.91375 0.88256 0.80457 0.14177 0.03494 0.15077 1.17438 0.81406 0.75522 0.55829 0.91990 0.79168 0.90449 0.00381 0.19787 0.10277 1.17438 0.81405 0.75566 0.55273 0.91464 0.77817 0.92280 -0.02373 0.17190 0.14151 1.17439 0.81405 0.75804 0.56147 0.91928 0.77416 0.91700 0.08333 0.18389 0.14413 1.17439 0.81405 0.75792 0.56105 0.92498 0.77963 0.90647 0.09122 0.19959 0.12192 1.17443 0.81400 0.77269 0.35895 0.77434 0.85330 0.93616 -0.06170 0.13846 -0.15657 0.50695 0.16837 0.48818 0.19665 0.51542 0.24967 0.51026 0.21544 0.51093 0.22694 0.51112 0.22805 0.51517 0.25198 0.51489 0.24927 0.51501 0.24882 0.51509 0.24932 0.50468 0.20062 0.50526 0.20774 0.50428 0.19689 0.50440 0.19749 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 S O 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 H H H H H H H H H H H H H H 0.911939 -0.275014 -0.531165 -0.511823 -0.194245 -0.195127 -0.495431 0.027372 -0.447299 0.408055 0.344105 0.118060 0.129773 -0.366774 -0.365717 -0.005473 -0.353879 -0.358124 -0.255955 -0.254931 -0.214056 -0.215799 -0.222464 -0.202118 -0.329736 -0.331219 0.395949 0.324678 0.315172 0.234915 0.274300 0.262129 0.260834 0.232843 0.235845 0.236168 0.235584 0.294693 0.287003 0.298821 0.298110 0.00000 -1.04727416e+00 1.02701862e+00 2.14901493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6619 2.6104 0.5462 3.7681 -187.2732 -160.8659 -162.7475 2.9651 -7.0702 -1.3114 -16.9777 9.4296 7.5480 2.9651 -7.0702 -1.3114 -444.1597 172.3756 -15.7015 -9.3260 14.4255 -13.5727 7.6045 25.1879 2.7788 -18.7405 -14432.1907 -4164.1192 -829.9004 1565.4320 -361.7172 1032.1986 51.5073 -13.5272 -82.9581 -2645.9268 -2199.7055 -908.7571 76.2823 -14.2310 344.7029 0 -1614.2503355 4.637E-9 9.23E-6 -12.6224949,7.0107077,5.6117872,2.2044726,-5.2565422,-0.9750235 C01[X(C19H14N2O5S1)] -1.0472742 1.0270186 0.2149015 @ 0.000001397 -0.000029242 -0.000019282 -0.000006288 -0.000001275 -0.000003905 0.000006186 0.000000956 0.000012286 0.000001974 0.000023316 -0.000003871 -0.000010500 0.000007751 -0.000011815 -0.000012348 -0.000002779 0.000014980 -0.000016346 0.000018095 0.000006488 0.000052623 0.000005492 0.000005663 -0.000000928 -0.000014567 -0.000004623 -0.000004751 0.000003840 0.000006172 0.000000218 0.000006166 0.000001652 -0.000000315 -0.000006878 -0.000000595 0.000003347 0.000003130 0.000000836 0.000002055 0.000004208 0.000001818 -0.000001940 -0.000000113 -0.000002500 0.000010621 -0.000001558 -0.000007747 0.000002159 0.000001470 -0.000000061 -0.000001468 -0.000010536 -0.000004821 -0.000000579 -0.000003260 0.000001028 0.000004537 -0.000003642 -0.000002533 -0.000005391 0.000000175 0.000004952 -0.000001018 0.000000853 -0.000001886 0.000000427 -0.000004027 0.000003881 -0.000002938 0.000001573 0.000004064 0.000015922 0.000004506 -0.000000215 0.000015201 0.000005682 0.000001265 -0.000049585 -0.000004318 -0.000001422 -0.000000910 0.000002458 -0.000002357 0.000004621 -0.000007182 0.000004476 -0.000000386 0.000000189 0.000002536 0.000002344 -0.000000628 -0.000002568 -0.000003183 -0.000002806 0.000002587 -0.000000031 -0.000001676 -0.000000695 -0.000001541 0.000000781 0.000003730 0.000001955 -0.000000790 -0.000005498 -0.000003077 -0.000000922 0.000003468 0.000000817 -0.000002486 -0.000003613 -0.000004312 0.000000990 -0.000002963 0.000003002 0.000004026 -0.000000340 -0.000001450 -0.000000177 -0.000000249 -0.000000120 0.000003203 0.000001675 368.27869999999973 AuxInfo=1/0/N:19,20,21,22,14,15,17,18,25,26,23,24,27,16,10,11,12,13,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s7;s9;s9;s2s10;s2s11;s10;s11;s1;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s8s25s26;s9;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000233010 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H14N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.27869999999973 0 1 AuxInfo=1/0/N:19,20,21,22,14,15,17,18,25,26,23,24,27,16,10,11,12,13,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s7;s9;s9;s2s10;s2s11;s10;s11;s1;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s8s25s26;s9;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12605.inp" -scrdir="/scratch/" chk=000233010-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 000233010 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 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000046 0.092853 0.026724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.364045e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2478.1334122075 306 716 306 99 99 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 41 41 41 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 0 368.27869999999973 AuxInfo=1/0/N:19,20,21,22,14,15,17,18,25,26,23,24,27,16,10,11,12,13,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s7;s9;s9;s2s10;s2s11;s10;s11;s1;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s8s25s26;s9;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.456088 0.000000 1.634873 5.883232 0.000000 1.629978 5.972791 2.863640 0.000000 6.822882 10.914402 7.661763 7.226237 0.000000 6.822945 10.851537 7.226629 7.668374 2.281650 0.000000 1.888597 3.803192 2.828633 2.904409 7.442309 7.404411 0.000000 6.125791 10.278550 6.773449 6.776513 1.289375 1.289591 6.755271 0.000000 2.867755 2.953308 3.032734 3.935703 8.760839 8.454292 1.525139 7.959814 0.000000 4.115683 2.479329 4.358516 5.226104 9.081532 8.684993 2.414252 8.279054 1.521039 0.000000 3.557482 2.481499 3.677789 4.110613 9.957262 9.808522 2.548167 9.231062 1.522077 2.522788 0.000000 5.199969 1.411019 5.573841 6.044568 10.128632 9.883908 3.398174 9.420211 2.552506 1.416703 2.849176 0.000000 4.781622 1.414725 5.079684 5.141101 10.881445 10.840890 3.483688 10.227399 2.553046 2.851327 1.417261 2.424406 0.000000 4.615219 3.744707 4.752767 5.952099 8.576863 7.929925 3.093387 7.691725 2.562204 1.416885 3.839711 2.428552 4.260307 0.000000 3.577147 3.748140 3.416151 3.831405 10.349991 10.227711 3.309664 9.627093 2.566257 3.840695 1.418529 4.257918 2.429459 5.048903 0.000000 1.892468 6.711941 2.832337 2.835500 4.967977 4.966578 2.913693 4.233431 4.143145 4.973911 5.195057 6.158583 6.324447 4.983958 5.425456 0.000000 6.419051 2.391269 6.818105 7.308044 10.655490 10.360462 4.566673 9.969172 3.860592 2.471019 4.254648 1.412375 3.678621 2.824517 5.655308 7.138539 0.000000 5.744071 2.391889 6.014083 5.791863 12.020734 12.091917 4.688982 11.421393 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5.098938 6.200766 3.968152 2.418136 5.636698 2.688178 6.453074 6.790964 7.822821 8.110597 8.955827 6.070952 8.192574 3.419793 8.726557 10.219891 6.853028 9.549981 8.163468 10.480363 3.945653 2.191985 3.457270 1.092765 2.171303 5.983025 6.382414 5.079981 7.542003 9.781356 11.081752 6.627556 9.986628 8.879848 11.525991 5.039425 2.559487 4.337648 0.000000 C19H14N2O5S 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 0 368.27869999999973 AuxInfo=1/0/N:19,20,21,22,14,15,17,18,25,26,23,24,27,16,10,11,12,13,9,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:41SOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s7;s9;s9;s2s10;s2s11;s10;s11;s1;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s8s25s26;s9;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2989070 0.0943869 0.0775851 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= 18915 NPrTT= 97628 LenC2= 15253 LenP2D= 46803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.94D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 286 286 286 286 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1613.40591741572 -1613.46303891448 -0.057121498765 -1599.40786723177 14.055171682718 -1613.44446753011 -14.036600298346 -1613.18350201825 0.260965511863 -1614.19934518451 -1.015843166265 -1614.15580606164 0.043539122871 -1614.16140651620 -0.005600454557 -1614.24874574687 -0.087339230666 -1614.24935042000 -0.000604673131 -1614.25016083711 -0.000810417113 -1614.25032564178 -0.000164804670 -1614.25034180562 -0.000016163836 -1614.25034349652 -0.000001690900 -1614.25032982874 0.000013667776 -1614.25034798672 -0.000018157977 -1614.25035236207 -0.000004375357 -1614.25035420869 -0.000001846619 -1614.25035450050 -0.000000291804 -1614.25035451516 -0.000000014663 -1614.25035451591 -0.000000000754 -1614.25035451691 -0.000000000994 -1614.25035451688 0.000000000025 -1614.25035452 23 1.607514388833e+03 -8.738602724273e+03 3.038704568716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 402653184 MDV= 402460055 LenX= 402460055 LenY= 402365978 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652464 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= 690000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.71D+02 1.19D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 5.32D+02 3.65D+00. 123 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.74D+00 1.68D-01. 123 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.68D-03 3.89D-03. 113 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.97D-07 7.72D-05. 28 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 4.42D-11 8.72D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.11D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 636 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.314 -31.861 288.655 -20.308 9.024 183.910 615.075 -61.856 600.946 -67.674 49.447 504.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7689.500S 2017-12-15T02:04:09.000+01:00 -88.32057 -18.82601 -18.82072 -18.82069 -18.78874 -18.78768 -14.23132 -14.05599 -10.00428 -9.99399 -9.98626 -9.98361 -9.97676 -9.96864 -9.96838 -9.96773 -9.96767 -9.93946 -9.93398 -9.92604 -9.92590 -9.92298 -9.92225 -9.92031 -9.92030 -9.91831 -9.91537 -7.91166 -5.93153 -5.92991 -5.92875 -1.13056 -1.01070 -0.99543 -0.97571 -0.90280 -0.85628 -0.85007 -0.80153 -0.78988 -0.77639 -0.73957 -0.73191 -0.71069 -0.69474 -0.69174 -0.67677 -0.63912 -0.61425 -0.61197 -0.59342 -0.58018 -0.56390 -0.55486 -0.52687 -0.52109 -0.51357 -0.49842 -0.48891 -0.48237 -0.47838 -0.46811 -0.45103 -0.44932 -0.44719 -0.44329 -0.43516 -0.43016 -0.42635 -0.41290 -0.41121 -0.40535 -0.40035 -0.39626 -0.38929 -0.38442 -0.37535 -0.36399 -0.35123 -0.34997 -0.34655 -0.32943 -0.32309 -0.31363 -0.30076 -0.29400 -0.29102 -0.29010 -0.28287 -0.27620 -0.27176 -0.26457 -0.26282 -0.25785 -0.25360 -0.24702 -0.24013 -0.23053 -0.20554 -0.16087 -0.11409 -0.09422 -0.09068 -0.06503 -0.05532 -0.05021 -0.03921 -0.03188 -0.02928 -0.01045 0.03550 0.04346 0.05117 0.06122 0.07282 0.07804 0.08506 0.08609 0.10354 0.11653 0.11722 0.11832 0.12381 0.12757 0.12876 0.13174 0.13478 0.13625 0.14207 0.15091 0.16754 0.16953 0.17495 0.18044 0.18569 0.19062 0.19458 0.20768 0.21605 0.22323 0.22842 0.23166 0.24354 0.24632 0.25611 0.25946 0.26610 0.27204 0.27339 0.27980 0.28606 0.28742 0.29017 0.30172 0.30273 0.30517 0.31507 0.31904 0.32350 0.32452 0.32726 0.33505 0.34422 0.34499 0.34637 0.35128 0.35266 0.35519 0.35918 0.36013 0.36288 0.36679 0.36978 0.37366 0.37751 0.38537 0.39134 0.39378 0.39617 0.40480 0.40696 0.41450 0.42726 0.43800 0.44832 0.45031 0.45461 0.46201 0.46572 0.47784 0.48866 0.49305 0.50002 0.51458 0.52078 0.52244 0.53216 0.54060 0.54590 0.55722 0.56751 0.57463 0.58032 0.58773 0.59653 0.60249 0.60818 0.61408 0.61838 0.62370 0.63132 0.63691 0.65713 0.66190 0.66946 0.67711 0.68390 0.69412 0.71154 0.71656 0.72283 0.73080 0.75318 0.76449 0.77325 0.79167 0.80426 0.80572 0.81688 0.82593 0.83557 0.83869 0.85552 0.86477 0.87206 0.89645 0.90449 0.91650 0.92853 0.93873 0.94659 0.95824 0.97637 0.98389 0.98776 1.00042 1.00870 1.01887 1.02085 1.05656 1.06322 1.07876 1.09617 1.12351 1.12692 1.15727 1.16630 1.18430 1.20420 1.21629 1.24737 1.27907 1.30289 1.31947 1.34617 1.34988 1.39897 1.41633 1.42170 1.47565 1.49731 1.52893 1.57309 1.72504 1.76409 5.04618 5.10992 5.15804 7.36674 22.21563 22.26606 22.38137 22.48195 22.50731 22.52061 22.53606 22.55265 22.57005 22.57447 22.61572 22.65439 22.65766 22.66326 22.66654 22.70742 22.72078 22.76826 22.77292 31.32121 31.43756 41.40947 41.42625 41.42986 41.53469 41.53907 191.61181 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 S O 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 H H H H H H H H H H H H H H 0.912139 -0.274975 -0.531180 -0.511921 -0.194253 -0.195138 -0.495302 0.027328 -0.447561 0.408009 0.344219 0.118026 0.129627 -0.366735 -0.365625 -0.005742 -0.353833 -0.358176 -0.255994 -0.254961 -0.214023 -0.215775 -0.222331 -0.202125 -0.329762 -0.331327 0.396188 0.324805 0.315158 0.234912 0.274256 0.262120 0.260838 0.232865 0.235870 0.236141 0.235566 0.294633 0.287072 0.298818 0.298150 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 S O 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 0.912139 -0.274975 -0.531180 -0.511921 -0.194253 -0.195138 -0.180144 0.027328 -0.122756 0.408009 0.344219 0.118026 0.129627 -0.131823 -0.091369 -0.005742 -0.091713 -0.097338 -0.023130 -0.019092 0.022118 0.019791 0.072302 0.084948 -0.030944 -0.033177 0.396188 0.00000 1.26861611e+00 7.43092801e-01 -1.89095252e-01 3.68314061e+02 -3.18608401e+01 2.88654872e+02 -2.03083456e+01 9.02358135e+00 1.83909612e+02 -7.1968 -0.0022 -0.0019 -0.0014 2.2846 3.4150 9.2116 17.3166 26.3987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6400 17.2683 26.3559 34.7685 54.7539 65.9749 77.6618 92.6419 114.4788 127.2651 139.7023 164.2287 206.1995 207.8813 228.0534 230.9223 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