Gaussian 09 GINC-KIMIK2073 CBGUSER 000218764 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 371.7544999999998 0 1 AuxInfo=1/0/N:21,10,24,22,11,13,12,18,19,20,15,23,14,17,16,1,8,9,5,6,7,4,2,3/E:(20,21)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1,21.1/rA:43ClSSOOO1O1NN2CCCCC3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s3;;;;s8s10;s4s10;s8;;s14;s4s9;s9s14;s2s13;s15s16;s14;s15;s17;s1s20;s22s23;s10;s10;s11;s11;s12;s12;s8;s13;s13;s18;s18;s19;s20;s21;s21;s21;s22;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24644.inp" -scrdir="/scratch/" chk=000218764.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218764 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 35 32 32 16 16 16 16 14 14 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 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 20 20 21 21 21 22 22 23 24 23 3 18 5 6 7 12 16 43 11 13 31 16 17 11 12 25 26 27 28 29 30 18 32 33 15 17 20 19 21 19 22 34 35 36 23 37 38 39 40 24 41 24 42 1.7261 2.0579 1.822 1.6743 1.424 1.4236 1.4764 1.3584 0.9722 1.496 1.4972 1.0273 1.3419 1.3905 1.5353 1.5238 1.1117 1.1093 1.1141 1.1124 1.1031 1.1032 1.5273 1.1176 1.1142 1.4464 1.4267 1.4252 1.3741 1.4906 1.4349 1.4352 1.114 1.1086 1.087 1.3735 1.0904 1.1012 1.0997 1.1011 1.3707 1.0919 1.4227 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 12 3 11 11 13 16 11 11 11 12 12 25 8 8 8 10 10 27 4 4 4 10 10 29 8 8 8 18 18 32 15 15 17 14 14 19 4 4 9 9 9 14 2 2 2 13 13 34 15 15 16 14 14 23 15 15 15 38 38 39 17 17 24 1 1 20 22 22 23 2 3 3 3 3 3 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 18 5 6 7 6 7 7 16 43 13 31 31 17 12 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 18 32 33 32 33 33 17 20 20 19 21 21 9 19 19 14 22 22 13 34 35 34 35 35 16 36 36 23 37 37 38 39 40 39 40 40 24 41 41 20 24 24 23 42 42 103.3361 97.7933 109.6096 109.7253 105.94 106.6923 123.79 117.3458 117.328 111.752 109.6647 109.3819 116.8577 110.5715 110.1732 111.1681 110.094 109.6975 105.0006 108.7603 107.7525 113.1542 109.956 110.2674 106.8859 102.1459 108.1962 108.0445 113.8127 113.9226 110.1302 106.8362 113.0469 109.1239 111.1215 110.2921 106.4326 118.4155 123.0571 118.5275 119.1941 120.224 120.5819 120.3613 114.5338 125.1049 122.2299 117.5388 120.2313 110.3958 106.3717 110.705 110.7245 112.4166 105.9731 118.198 123.1717 118.6303 119.4606 119.7739 120.7656 111.4326 112.7672 111.4403 106.732 107.4064 106.7403 120.0644 118.0988 121.8367 119.6074 117.8235 122.569 119.1472 121.4839 119.3689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 3 3 3 2 6 7 16 16 16 12 12 13 13 13 31 31 31 11 11 11 31 31 31 17 17 16 16 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 8 8 8 32 32 32 33 33 33 17 17 20 20 15 15 20 20 15 15 17 17 14 14 21 21 14 14 14 19 19 19 4 4 9 9 9 9 14 14 14 14 37 37 17 17 41 41 1 1 20 20 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 3 3 3 18 18 18 5 5 5 12 12 12 16 16 11 11 11 11 11 11 13 13 13 13 13 13 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 6 7 13 34 35 43 43 43 10 29 30 9 19 10 27 28 10 27 28 18 32 33 18 32 33 4 19 14 22 8 27 28 8 27 28 8 27 28 4 29 30 4 29 30 4 29 30 2 34 35 2 34 35 2 34 35 19 21 19 21 9 22 9 22 23 37 23 37 16 36 16 36 38 39 40 38 39 40 15 36 15 36 24 41 24 41 1 24 1 24 23 42 23 42 22 42 22 42 61.8803 171.9412 -49.0391 74.8535 -164.9657 -50.2789 129.7712 16.7312 -116.8578 -179.5585 -59.1954 60.0201 -0.3005 179.7598 -176.4357 64.4069 -53.538 -54.968 -174.1254 67.9298 -164.6924 72.7679 -45.4549 73.6765 -48.8631 -167.0859 -179.9454 -0.0125 0.0139 -179.9944 -174.1874 -56.418 61.1949 -52.261 65.5084 -176.8787 63.7131 -178.5175 -60.9046 -174.3746 69.2581 -58.1368 63.6525 -52.7149 179.8903 -51.4161 -167.7834 64.8217 174.3567 56.8273 -61.4898 -61.907 -179.4364 62.2465 55.8785 -61.6509 -179.9679 0.0132 -179.9814 -179.9935 0.0118 -0.0146 179.994 179.9918 0.0004 -179.9951 0.0045 -0.0018 179.9977 -0.0114 -179.9634 179.9832 0.0312 59.9903 -179.9986 -59.9714 -120.0042 0.0068 120.0341 179.9481 -0.0977 0.0117 179.9658 -179.9909 0.0107 0.001 -179.9975 -179.9986 0.002 0.0019 -179.9976 -0.0009 179.9994 179.9975 -0.0022 179.9999 -0.0003 -0.0006 179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 93223 LenC2= 12492 LenP2D= 37741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.54D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00253 0.00351 0.00378 0.00397 0.00449 0.00597 0.00631 0.00781 0.00895 0.01325 0.01499 0.01634 0.01676 0.01770 0.01904 0.01966 0.01974 0.02019 0.02083 0.02119 0.02156 0.02174 0.02282 0.02382 0.03656 0.03948 0.04209 0.04670 0.04754 0.04981 0.05197 0.05306 0.05422 0.05527 0.05833 0.06195 0.07263 0.07266 0.08083 0.08818 0.09052 0.09697 0.10981 0.11619 0.11897 0.12223 0.12669 0.12703 0.12787 0.13308 0.13787 0.14129 0.15979 0.15997 0.16000 0.16003 0.16006 0.16014 0.16050 0.16636 0.17485 0.19784 0.20819 0.21222 0.21943 0.22038 0.22373 0.22431 0.23209 0.23380 0.23704 0.24428 0.24649 0.24947 0.24995 0.25008 0.25085 0.25815 0.26299 0.28927 0.29196 0.29849 0.30435 0.31748 0.31871 0.32185 0.32313 0.32343 0.32419 0.32597 0.32696 0.32757 0.32878 0.32996 0.33350 0.33364 0.33533 0.33560 0.33721 0.34035 0.34368 0.34599 0.34688 0.34785 0.35193 0.36001 0.36891 0.38290 0.38823 0.39967 0.41130 0.42610 0.43395 0.45710 0.48333 0.49569 0.50616 0.53534 0.53909 0.55093 0.55758 1.03200 RFO step: Lambda=-2.47623800D-08. 1 2 3 0.00083760 0.00000134 0.00000000 0.00000140 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 3.44999 4.68071 3.53169 3.51095 3.05692 3.07071 2.80505 2.62615 1.89734 2.78450 2.77300 1.94245 2.52554 2.62757 2.91453 2.89135 2.08733 2.09374 2.09430 2.11336 2.09085 2.09039 2.91224 2.10736 2.09188 2.74449 2.73672 2.70223 2.63181 2.86038 2.71410 2.70064 2.08862 2.09918 2.06566 2.63353 2.06597 2.09053 2.08246 2.09066 2.64275 2.06709 2.68691 2.06665 1.65146 1.69383 2.02893 1.86289 1.87225 1.89995 2.06652 2.03377 1.86771 2.05249 1.98434 1.98729 2.04348 1.94110 1.90877 1.92081 1.91813 1.90129 1.87247 1.93674 1.88129 1.95590 1.91609 1.91285 1.85892 1.85532 1.90028 1.90209 1.95998 1.96359 1.88126 1.89930 1.99193 1.88567 1.90564 1.91530 1.86499 2.06268 2.14235 2.07816 2.05753 2.11263 2.11302 2.09424 2.01220 2.17675 2.14008 2.06068 2.08243 1.95596 1.87296 1.86197 1.95063 1.93348 1.88472 2.08586 2.12554 2.07179 2.08466 2.10286 2.09567 1.94301 1.93832 1.94323 1.88354 1.86946 1.88329 2.11142 2.05814 2.11363 2.08211 2.06486 2.13622 2.07348 2.11350 2.09620 2.05858 -2.24823 0.10091 1.76578 -2.36970 -0.35322 2.74262 0.64229 -1.61342 3.13230 -1.03580 1.01192 -0.01028 3.13097 3.03087 0.93228 -1.10761 -0.86620 -2.96480 1.27850 -2.85967 1.29045 -0.78105 1.03863 -1.09443 3.11725 -3.14010 0.00188 -0.00163 3.13957 3.12304 -1.08234 0.95367 -1.03841 1.03939 3.07541 1.01441 3.09220 -1.15497 3.12376 1.04741 -1.07883 1.00750 -1.06885 3.08809 -1.03935 -3.11569 1.04125 3.02369 0.92049 -1.18214 -1.07502 3.10497 1.00234 0.96369 -1.13950 3.04105 0.00068 -3.14034 -3.14114 0.00103 0.00039 -3.14081 -3.14098 0.00100 3.14099 -0.00030 -0.00084 3.14106 -0.00050 -3.14115 3.14052 -0.00014 1.03672 3.13601 -1.04805 -2.10428 -0.00499 2.09414 3.14112 -0.00138 -0.00085 3.13984 -3.14149 -0.00008 -0.00027 3.14114 3.14126 -0.00006 -0.00064 3.14123 -0.00061 3.14109 3.14117 -0.00032 -3.14052 0.00097 0.00079 -3.14090 0.00001 -0.00002 -0.00002 0.00006 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00006 -0.00016 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00162 -0.00120 -0.00127 -0.00067 -0.00060 -0.00051 -0.00414 -0.00410 -0.00407 0.00013 0.00009 0.00009 0.00013 0.00018 -0.00011 -0.00010 -0.00009 -0.00013 -0.00012 -0.00011 0.00007 0.00013 0.00008 0.00008 0.00014 0.00009 0.00005 -0.00001 -0.00014 0.00020 0.00021 0.00018 0.00021 0.00017 0.00014 0.00017 0.00018 0.00015 0.00018 -0.00046 -0.00043 -0.00048 -0.00045 -0.00041 -0.00046 -0.00043 -0.00040 -0.00045 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 0.00003 0.00000 0.00000 -0.00011 -0.00006 -0.00010 -0.00005 0.00020 -0.00014 0.00019 -0.00015 0.00004 0.00001 0.00006 0.00003 -0.00002 0.00003 -0.00007 -0.00003 0.00002 0.00003 0.00003 0.00008 0.00008 0.00008 0.00003 -0.00001 0.00009 0.00005 -0.00017 -0.00020 0.00016 0.00012 -0.00005 0.00004 -0.00002 0.00007 -0.00006 -0.00004 -0.00003 -0.00001 0.00005 0.00003 -0.00004 -0.00006 3.45003 4.68075 3.53161 3.51135 3.05690 3.07068 2.80513 2.62615 1.89733 2.78452 2.77303 1.94245 2.52554 2.62756 2.91454 2.89134 2.08733 2.09373 2.09430 2.11335 2.09085 2.09039 2.91226 2.10736 2.09186 2.74449 2.73672 2.70223 2.63181 2.86038 2.71411 2.70064 2.08863 2.09914 2.06566 2.63353 2.06597 2.09053 2.08246 2.09066 2.64276 2.06709 2.68690 2.06665 1.65141 1.69474 2.02853 1.86275 1.87227 1.89935 2.06682 2.03375 1.86760 2.05251 1.98434 1.98726 2.04348 1.94111 1.90878 1.92082 1.91809 1.90130 1.87247 1.93674 1.88127 1.95588 1.91609 1.91287 1.85893 1.85530 1.90027 1.90206 1.95997 1.96365 1.88127 1.89926 1.99194 1.88566 1.90560 1.91533 1.86502 2.06268 2.14235 2.07816 2.05753 2.11262 2.11303 2.09424 2.01219 2.17675 2.14007 2.06068 2.08244 1.95596 1.87295 1.86204 1.95069 1.93332 1.88477 2.08585 2.12553 2.07180 2.08464 2.10287 2.09567 1.94301 1.93832 1.94323 1.88354 1.86945 1.88329 2.11142 2.05814 2.11363 2.08209 2.06486 2.13624 2.07347 2.11349 2.09622 2.05697 -2.24943 0.09964 1.76511 -2.37030 -0.35373 2.73849 0.63819 -1.61749 3.13243 -1.03571 1.01201 -0.01015 3.13115 3.03076 0.93218 -1.10770 -0.86633 -2.96492 1.27839 -2.85960 1.29058 -0.78097 1.03871 -1.09429 3.11734 -3.14004 0.00187 -0.00176 3.13978 3.12326 -1.08216 0.95388 -1.03824 1.03953 3.07558 1.01458 3.09235 -1.15479 3.12330 1.04699 -1.07931 1.00705 -1.06927 3.08762 -1.03978 -3.11610 1.04079 3.02370 0.92047 -1.18216 -1.07504 3.10492 1.00229 0.96372 -1.13951 3.04105 0.00057 -3.14040 -3.14124 0.00098 0.00059 -3.14095 -3.14080 0.00085 3.14103 -0.00029 -0.00078 3.14108 -0.00052 -3.14113 3.14044 -0.00017 1.03674 3.13604 -1.04802 -2.10420 -0.00491 2.09422 3.14115 -0.00140 -0.00075 3.13989 3.14153 -0.00028 -0.00011 3.14126 3.14121 -0.00001 -0.00066 3.14130 -0.00068 3.14104 3.14114 -0.00032 -3.14047 0.00100 0.00075 -3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000007 0.005219 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.266461e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 20 20 21 21 21 22 22 23 24 23 3 18 5 6 7 12 16 43 11 13 31 16 17 11 12 25 26 27 28 29 30 18 32 33 15 17 20 19 21 19 22 34 35 36 23 37 38 39 40 24 41 24 42 1.8257 2.4769 1.8689 1.8579 1.6177 1.6249 1.4844 1.3897 1.004 1.4735 1.4674 1.0279 1.3365 1.3904 1.5423 1.53 1.1046 1.108 1.1083 1.1183 1.1064 1.1062 1.5411 1.1152 1.107 1.4523 1.4482 1.43 1.3927 1.5136 1.4362 1.4291 1.1053 1.1108 1.0931 1.3936 1.0933 1.1063 1.102 1.1063 1.3985 1.0939 1.4219 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 12 3 11 11 13 16 11 11 11 12 12 25 8 8 8 10 10 27 4 4 4 10 10 29 8 8 8 18 18 32 15 15 17 14 14 19 4 4 9 9 9 14 2 2 2 13 13 34 15 15 16 14 14 23 15 15 15 38 38 39 17 17 24 1 1 20 22 22 23 2 3 3 3 3 3 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 18 5 6 7 6 7 7 16 43 13 31 31 17 12 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 18 32 33 32 33 33 17 20 20 19 21 21 9 19 19 14 22 22 13 34 35 34 35 35 16 36 36 23 37 37 38 39 40 39 40 40 24 41 41 20 24 24 23 42 42 94.6217 97.0493 116.2492 106.7356 107.2721 108.8593 118.4031 116.5262 107.0119 117.5989 113.6943 113.8635 117.0826 111.2171 109.3647 110.0541 109.901 108.9357 107.2848 110.9671 107.7902 112.0648 109.7836 109.598 106.5083 106.3018 108.8779 108.9817 112.2988 112.5056 107.788 108.822 114.1291 108.0408 109.1849 109.7385 106.8559 118.183 122.7474 119.0696 117.8878 121.0449 121.0673 119.9912 115.2904 124.7184 122.6173 118.068 119.3147 112.0685 107.3125 106.6831 111.763 110.78 107.9867 119.5108 121.7842 118.705 119.4421 120.4851 120.0729 111.326 111.0577 111.339 107.9189 107.1119 107.9046 120.9752 117.9226 121.1022 119.2958 118.3076 122.3965 118.8018 121.0946 120.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 3 3 3 2 6 7 16 16 16 12 12 13 13 13 31 31 31 11 11 11 31 31 31 17 17 16 16 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 8 8 8 32 32 32 33 33 33 17 17 20 20 15 15 20 20 15 15 17 17 14 14 21 21 14 14 14 19 19 19 4 4 9 9 9 9 14 14 14 14 37 37 17 17 41 41 1 1 20 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 3 3 3 18 18 18 5 5 5 12 12 12 16 16 11 11 11 11 11 11 13 13 13 13 13 13 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 6 7 13 34 35 43 43 43 10 29 30 9 19 10 27 28 10 27 28 18 32 33 18 32 33 4 19 14 22 8 27 28 8 27 28 8 27 28 4 29 30 4 29 30 4 29 30 2 34 35 2 34 35 2 34 35 19 21 19 21 9 22 9 22 23 37 23 37 16 36 16 36 38 39 40 38 39 40 15 36 15 36 24 41 24 41 1 24 1 24 23 42 23 42 22 42 22 117.9481 -128.8141 5.7818 101.1718 -135.7738 -20.2378 157.1408 36.8002 -92.4423 179.4678 -59.3469 57.9787 -0.5887 179.3913 173.6562 53.4155 -63.4613 -49.6296 -169.8704 73.2529 -163.8473 73.9374 -44.7511 59.5089 -62.7064 178.605 -179.9142 0.1078 -0.0933 179.8844 178.9373 -62.0136 54.6413 -59.4963 59.5529 176.2078 58.1211 177.1702 -66.1748 178.9784 60.0124 -61.8124 57.7252 -61.2407 176.9344 -59.5502 -178.5161 59.659 173.2446 52.7402 -67.7319 -61.5939 177.9017 57.4296 55.2156 -65.2888 174.2392 0.039 -179.9279 -179.9743 0.0588 0.0221 -179.9553 -179.9651 0.0575 179.9652 -0.0173 -0.0482 179.9693 -0.0284 -179.9748 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.7544999999998 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0.45961 0.91822 0.90839 0.80904 -0.18591 -0.12335 0.19753 1.17440 0.81391 0.76296 0.33391 0.93538 0.90196 0.74931 -0.09724 -0.19312 0.17952 1.17439 0.81402 0.78694 0.25321 0.81482 0.92092 0.80491 -0.00454 0.14960 0.18733 1.17435 0.81381 0.76351 0.38998 0.86124 0.93180 0.79502 0.13237 0.00374 0.20054 1.17433 0.81409 0.72118 0.80812 0.80872 0.90380 0.94562 0.09220 0.20508 0.25056 1.17430 0.81399 0.74841 0.55723 0.92623 0.91987 0.80376 0.08347 0.25123 0.24286 1.17429 0.81394 0.74587 0.55265 0.93010 0.92300 0.79412 0.10834 0.05930 0.22096 1.17414 0.81429 0.72248 0.73352 0.92264 0.90237 0.92958 0.21772 0.19753 0.21725 1.17437 0.81400 0.75596 0.52694 0.94131 0.91616 0.76565 0.04302 0.14401 0.22011 1.17435 0.81391 0.74843 0.64860 0.79669 0.95719 0.84814 -0.04814 0.03271 0.23729 1.17436 0.81404 0.75365 0.52513 0.92437 0.92300 0.78162 -0.02040 0.11412 0.22410 0.50773 0.25687 0.51050 0.28110 0.51341 0.27327 0.51474 0.29035 0.51334 0.25747 0.51358 0.26239 0.50936 0.24287 0.50646 0.22162 0.51049 0.26771 0.49758 0.19799 0.50245 0.20004 0.51398 0.22139 0.51517 0.21752 0.50878 0.25102 0.51197 0.24675 0.50879 0.25108 0.51275 0.22181 0.51328 0.22883 0.47081 0.11703 0.3613 3.2728 -1.3001 3.5401 -182.6647 -155.0757 -169.7841 -10.5892 4.1275 2.4778 -13.4899 14.0991 -0.6092 -10.5892 4.1275 2.4778 182.3974 101.6263 -91.8641 113.7435 333.4664 -91.9325 70.4812 37.5795 -24.7120 -47.2002 -37121.9722 -1613.8713 -790.1051 -2036.0303 -55.5862 -402.6897 180.9958 19.3152 238.4823 -6037.7967 -6226.6714 -421.4832 356.8182 18.5288 -167.4121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.7544999999998 AuxInfo=1/0/N:21,10,24,22,11,13,12,18,19,20,15,23,14,17,16,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1;2.1,3.1,4.3/rA:43ClS1S3OOO1O1NN2CCCCC3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s8s10;s4s10;s8;;s14;s4s9;s9s14;s2s13;s15s16;s14;s15;s17;s1s20;s22s23;s10;s10;s11;s11;s12;s12;s8;s13;s13;s18;s18;s19;s20;s21;s21;s21;s22;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.320682 0.000000 17.425965 2.476927 0.000000 8.163041 8.965850 10.001383 0.000000 19.004766 3.273613 1.857917 11.356316 0.000000 17.906957 3.506593 1.617651 10.880508 2.802384 0.000000 16.726786 3.330706 1.624948 9.135289 2.836209 2.785310 0.000000 12.554617 4.133651 5.182890 4.897354 6.530916 6.178219 4.579235 0.000000 6.033744 10.444352 11.539825 2.360968 13.045191 12.191597 10.813539 6.548513 0.000000 10.259666 6.572677 7.615950 2.412339 8.972991 8.534263 6.835774 2.485211 4.227571 0.000000 11.139319 5.315902 6.432747 3.803589 7.893306 7.231540 5.867983 1.473493 5.175633 1.542302 0.000000 8.757430 7.822179 8.907801 1.484369 10.354831 9.682434 8.180381 3.838436 2.726054 1.530038 2.535297 0.000000 13.593891 2.834069 4.063320 6.241478 5.481839 4.957595 3.855511 1.467408 7.677547 3.847872 2.515529 5.046632 0.000000 4.121907 12.850409 13.925347 4.167633 15.391437 14.617581 13.106273 8.882506 2.490278 6.450617 7.576909 5.054456 10.090173 0.000000 5.314553 12.612448 13.647265 3.670145 15.015763 14.470301 12.728040 8.564591 2.885672 6.079712 7.399691 4.887971 9.882904 1.452324 0.000000 6.788104 10.214477 11.270597 1.389698 12.676848 12.070122 10.427714 6.181050 1.336460 3.711884 4.966136 2.444823 7.463047 2.779688 2.443969 0.000000 4.644616 11.796272 12.894910 3.613752 14.420828 13.500020 12.171750 7.933846 1.390450 5.615105 6.547121 4.116433 9.038091 1.448209 2.488625 2.326270 0.000000 14.926812 1.868892 3.220858 7.281295 4.271247 4.487586 3.115324 2.446927 8.946082 4.886421 3.807895 6.249797 1.541094 11.288444 10.945709 8.583414 10.325452 0.000000 6.536642 11.333910 12.352308 2.387343 13.680733 13.233397 11.415099 7.270970 2.456699 4.790792 6.183795 3.742719 8.627526 2.437416 1.392696 1.436241 2.788092 9.631444 0.000000 2.786583 14.198822 15.281365 5.596141 16.774741 15.923039 14.479375 10.267651 3.771945 7.856592 8.932213 6.430290 11.440888 1.429957 2.529982 4.207152 2.480816 12.671186 3.768453 0.000000 5.551420 13.844579 14.847244 4.917624 16.148142 15.736307 13.856290 9.787566 4.399244 7.314012 8.714335 6.252890 11.155108 2.582197 1.513646 3.845273 3.889786 12.127123 2.531091 3.007914 0.000000 4.098099 12.270014 13.386728 4.778625 14.983803 13.849106 12.775462 8.606288 2.417785 6.473508 7.155601 4.943876 9.557613 2.483209 3.796386 3.625357 1.429119 10.938434 4.217204 2.842693 5.064943 0.000000 1.825656 14.537013 15.640453 6.355512 17.201780 16.163740 14.931861 10.737640 4.208673 8.434052 9.330602 6.933331 11.798212 2.438442 3.787246 4.990959 2.819101 13.116825 4.874266 1.393605 4.401188 2.427632 0.000000 2.795814 13.651621 14.767453 6.040501 16.375522 15.197816 14.154723 10.004420 3.707114 7.850114 8.554034 6.320493 10.950097 2.858634 4.310106 4.786300 2.460764 12.334862 5.082720 2.467200 5.282622 1.398483 1.421851 0.000000 10.594358 6.586993 7.840207 2.631172 9.025061 8.904878 7.102683 2.730696 4.644436 1.104565 2.174512 2.170631 4.087600 6.695214 6.181179 3.956870 5.993106 4.874472 4.852664 8.109315 7.309479 6.945558 8.779143 8.291096 0.000000 10.567989 6.835186 7.546335 2.633145 8.896047 8.488534 6.558453 2.732001 4.620718 1.107961 2.185910 2.160744 4.154533 6.680145 6.178994 3.948752 5.968564 5.061078 4.856665 8.091768 7.315127 6.911715 8.753202 8.257776 1.781821 0.000000 11.045153 5.298080 6.768066 4.130253 8.177727 7.520291 6.444890 2.096972 5.217537 2.182659 1.108258 2.798652 2.716353 7.640911 7.576519 5.162459 6.540491 4.015239 6.432539 8.951125 8.930915 7.033099 9.261682 8.416072 2.507428 3.101072 0.000000 10.940992 5.654485 6.485227 4.106001 8.104507 7.065053 5.911522 2.158688 5.126977 2.187798 1.118343 2.740746 2.860667 7.568842 7.535271 5.112779 6.445231 4.305583 6.406418 8.871224 8.905881 6.910909 9.159926 8.294961 3.098710 2.566149 1.784180 0.000000 8.524156 7.894218 9.228656 2.119036 10.657013 9.968155 8.674286 4.186717 2.671893 2.202246 2.816734 1.106430 5.222397 5.037820 5.056043 2.716825 3.981360 6.461128 4.055630 6.344834 6.466545 4.641023 6.724216 6.013407 2.552081 3.102339 2.626322 3.097541 0.000000 8.502405 8.105437 8.980409 2.120182 10.545982 9.600894 8.231296 4.188710 2.646209 2.204623 2.834020 1.106188 5.279373 5.023883 5.052621 2.708562 3.957587 6.603193 4.056986 6.329317 6.468612 4.609011 6.701834 5.983938 3.109523 2.531920 3.211764 2.578909 1.787636 0.000000 12.820545 4.489306 5.101198 4.981547 6.414313 6.167763 4.195861 1.027900 6.808688 2.673950 2.108332 4.113995 2.104826 9.046571 8.618549 6.309956 8.191784 2.699346 7.290336 10.449202 9.765750 8.956221 11.000164 10.344772 2.961515 2.487139 2.984373 2.592042 4.686803 4.398574 0.000000 13.792823 3.030530 3.680977 6.701407 5.341564 4.286965 3.486046 2.175957 7.973973 4.367325 2.965865 5.438648 1.115168 10.415706 10.291462 7.862269 9.305029 2.179009 9.076029 11.735236 11.600923 9.730261 12.018802 11.108440 4.829321 4.543983 3.287280 2.882882 5.682443 5.447930 2.552167 0.000000 13.374668 2.979203 4.677709 6.358691 6.023226 5.429867 4.766277 2.093991 7.580225 4.077115 2.659935 5.078856 1.106974 10.018673 9.915468 7.492027 8.902187 2.180059 8.717538 11.329829 11.234662 9.319990 11.604912 10.694500 4.247206 4.637677 2.389832 3.046266 5.016119 5.359329 2.987507 1.784627 0.000000 14.904117 2.437973 4.085310 7.145391 4.793631 5.451611 3.961563 2.670911 8.923914 4.844968 3.988257 6.242110 2.204451 11.184948 10.759814 8.465912 10.299520 1.105252 9.429509 12.578300 11.878928 10.991786 13.092225 12.380604 4.583480 5.096180 4.084845 4.721894 6.392767 6.768452 2.969137 3.113495 2.578660 0.000000 15.308789 2.432834 2.827960 7.508655 3.861894 4.234539 2.252269 2.777770 9.295959 5.144379 4.224479 6.578446 2.196276 11.586046 11.164346 8.845832 10.683147 1.110837 9.823336 12.985657 12.291017 11.362168 13.490537 12.759836 5.192061 5.077180 4.677396 4.627477 6.957366 6.869087 2.603251 2.511544 3.106334 1.792704 0.000000 7.480405 11.244184 12.215038 2.572235 13.445851 13.197121 11.203960 7.198904 3.412336 4.790657 6.287273 4.052363 8.616471 3.450700 2.176739 2.183062 3.878401 9.477587 1.093102 4.693974 2.773998 5.307134 5.883306 6.165398 4.698969 4.717090 6.626368 6.628306 4.498756 4.508933 7.114056 9.126909 8.795843 9.205924 9.594984 0.000000 2.907459 15.034292 16.101109 6.254951 17.555336 16.795641 15.243161 11.053059 4.677189 8.600141 9.766882 7.238181 12.280038 2.196860 2.784250 4.892555 3.478713 13.456028 4.161020 1.093265 2.664277 3.935741 2.159698 3.451898 8.783024 8.770731 9.823697 9.756052 7.208872 7.197767 11.182274 12.607509 12.206171 13.318596 13.734438 4.921108 0.000000 5.269286 14.439189 15.576641 5.600995 16.853091 16.480191 14.648697 10.452298 4.913993 7.985058 9.354262 6.888029 11.791456 2.899426 2.175516 4.490927 4.255138 12.758854 3.267533 2.989064 1.106260 5.289079 4.322517 5.330410 7.897336 8.098644 9.460755 9.596636 6.947974 7.173302 10.505431 12.288106 11.789175 12.455015 12.991489 3.547361 2.454347 0.000000 6.650894 13.650783 14.614155 4.886267 15.831080 15.587564 13.565371 9.612425 4.896848 7.191062 8.667048 6.323246 11.025551 3.497591 2.168911 4.065944 4.657522 11.884454 2.633444 4.092872 1.101990 5.941912 5.483034 6.294834 7.085123 7.101417 8.952058 8.948627 6.637504 6.646955 9.513960 11.520968 11.175327 11.582021 11.989326 2.414150 3.755900 1.785595 0.000000 5.278564 14.549492 15.424210 5.597543 16.773021 16.257765 14.382105 10.447064 4.915465 7.980563 9.357892 6.889285 11.812832 2.903983 2.175731 4.489364 4.258832 12.823088 3.264431 2.997023 1.106329 5.294081 4.330487 5.337000 8.085060 7.889878 9.640095 9.444591 7.178540 6.953546 10.371524 12.180014 11.937505 12.641039 12.934314 3.541922 2.463736 1.779889 1.785488 0.000000 4.971222 11.607523 12.731227 4.861826 14.363932 13.109181 12.211383 8.119730 2.608610 6.186954 6.648438 4.691175 8.946969 3.463270 4.655380 3.939002 2.168632 10.380281 4.825274 3.936339 6.017969 1.093855 3.431972 2.175476 6.743110 6.703157 6.456605 6.315418 4.293600 4.254702 8.541947 9.058110 8.651082 10.500262 10.848917 5.881706 5.029480 6.284750 6.823898 6.289104 0.000000 2.912171 14.123826 15.243435 6.951136 16.888606 15.578059 14.706073 10.628802 4.591388 8.598004 9.160718 7.073957 11.475004 3.952024 5.403686 5.759291 3.457882 12.903721 6.150925 3.447992 6.347135 2.175204 2.185753 1.093625 9.084805 9.046898 8.961873 8.827921 6.698498 6.665767 11.018901 11.574574 11.161419 12.997703 13.366035 7.238375 4.339548 6.347443 7.373668 6.354141 2.528337 0.000000 19.726585 4.164639 2.356150 12.132576 1.004027 2.803579 3.252396 7.334375 13.795213 9.759810 8.671610 11.124295 6.285999 16.143504 15.779774 13.443557 15.163334 5.166570 14.451019 17.519740 16.913296 15.704268 17.930816 17.090029 9.871549 9.625839 8.999956 8.797694 11.463479 11.250453 7.162321 6.020206 6.855604 5.752920 4.683198 14.220145 18.305245 17.648696 16.598550 17.501409 15.069476 17.585467 0.000000 0.6018849 0.0321535 0.0312393 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= 260 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 93223 LenC2= 12244 LenP2D= 36884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.90D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 260 260 260 261 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2247.05298344713 -2246.75188280742 0.301100639705 -2247.48523799198 -0.733355184559 -2247.75951658540 -0.274278593418 -2247.76148817896 -0.001971593559 -2247.79402849621 -0.032540317251 -2247.79683066998 -0.002802173770 -2247.79715939685 -0.000328726872 -2247.79720960364 -0.000050206791 -2247.79721508356 -0.000005479916 -2247.79722529746 -0.000010213903 -2247.79722715441 -0.000001856954 -2247.79722576696 0.000001387451 -2247.79722769959 -0.000001932628 -2247.79722775581 -0.000000056222 -2247.79722775767 -0.000000001857 -2247.79722775777 -0.000000000104 -2247.79722775777 0.000000000002 -2247.79722775784 -0.000000000067 -2247.79722776 19 2.242126181768e+03 -9.824169199109e+03 3.071985640945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42165600e-01 1.28762765e+00 -5.11514660e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 16 16 8 8 8 8 7 7 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 1 1 1 1 1 0.045155604 -0.009277684 0.006000738 0.000544607 -0.037390498 -0.084896543 0.011790007 0.069774034 -0.093558082 -0.008362438 0.004896116 -0.002280924 0.007432959 0.064178559 -0.012544369 -0.188441882 -0.103952770 0.039031499 0.158800770 -0.008214630 0.143874521 0.000082046 -0.017729813 0.006367726 -0.002133836 0.003037895 -0.001001110 -0.003802707 -0.004137304 -0.003000900 -0.004547337 0.005700049 -0.010612420 0.000249212 0.011506317 -0.002069011 0.011963790 0.004122121 0.000582676 0.003788648 0.003035048 -0.000499056 0.008660575 -0.000360133 0.000853959 0.014776530 -0.004150708 0.002281343 -0.012780994 -0.009347831 0.001329571 0.016304921 0.014825858 -0.003446573 -0.009997566 -0.007841902 0.001092956 -0.006654031 0.014887661 -0.004286035 0.007842092 0.010661631 -0.002085091 -0.019622330 0.007766335 -0.003562922 -0.025168669 -0.005935512 -0.000542883 0.015213757 -0.004423109 0.002374701 -0.000117274 -0.004588943 0.002841415 0.000536877 -0.002985894 0.002917471 -0.000818183 0.003453626 0.001651844 -0.000542583 0.000084647 0.002896216 -0.002034213 -0.003011079 0.001302752 -0.001765622 -0.003465375 0.000379208 0.000249703 0.004936825 0.001111610 0.000111512 0.000294545 -0.004416979 -0.000126508 0.006098081 -0.001382518 -0.002000293 -0.003612053 0.005526091 -0.001766559 -0.003752791 0.001753943 -0.000612597 0.003521240 -0.000929813 0.002390530 0.000536645 0.000088408 0.003412279 -0.001052248 -0.001694922 -0.003289832 0.000357762 -0.000364484 0.003060451 0.000055870 0.002510221 -0.001299723 -0.000228867 -0.000040795 0.000742072 -0.001794161 0.000517776 -0.017223764 0.003522442 0.005928788 0.188441882 0.031428801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2247.91303683213 -2247.91306062063 -0.000023788498 -2247.91303359097 0.000027029662 -2247.91305991352 -0.000026322557 -2247.91305297622 0.000006937299 -2247.91306236123 -0.000009385009 -2247.91329770300 -0.000235341768 -2247.91329934944 -0.000001646436 -2247.91328181236 0.000017537077 -2247.91329850572 -0.000016693362 -2247.91329962868 -0.000001122962 -2247.91329964092 -0.000000012235 -2247.91329964331 -0.000000002387 -2247.91329964352 -0.000000000211 -2247.91329964353 -0.000000000014 -2247.91329964344 0.000000000094 -2247.91329964344 -0.000000000002 -2247.91329964 17 2.239768650651e+03 -9.646963227695e+03 2.985333722773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97463 1.01025 1.08774 0.92921 1.78320 1.80206 1.80228 0.22885 0.22738 0.22789 0.67428 0.91436 0.91141 0.59548 0.94706 0.97714 0.74118 1.22714 0.98022 1.00673 1.10520 0.89526 1.79410 1.80274 1.79398 0.21215 0.21075 0.21342 0.63427 0.74668 0.61194 0.51904 0.73160 0.67069 0.74118 1.22717 0.97942 1.00520 1.18974 0.57422 1.79496 1.79537 1.79705 0.21042 0.20909 0.20982 0.65746 0.67951 0.68741 0.47036 0.32446 0.48082 1.13235 0.85932 0.94702 0.90513 0.98336 1.16193 1.28238 0.18143 0.35071 0.45572 1.13270 0.85914 0.97023 0.96302 0.95792 1.28475 1.08246 0.29732 0.55314 0.45062 1.13291 0.85884 0.98780 1.01351 1.16469 1.02292 1.05598 0.47239 0.38794 0.39817 1.13290 0.85887 0.98543 1.01387 1.09215 0.99665 1.15724 0.42967 0.37501 0.45851 1.15928 0.83112 0.82900 0.73841 0.91007 0.96610 1.18163 0.08291 0.17243 0.41031 1.15965 0.83038 0.87527 0.75662 1.01559 1.04101 0.90135 0.07552 0.09800 0.29457 1.17425 0.81419 0.72393 0.62474 0.85101 0.88410 0.94004 0.07047 0.13038 0.20295 1.17433 0.81430 0.73122 0.62290 0.79366 0.89385 0.94088 0.03086 0.13177 0.21840 1.17442 0.81415 0.74685 0.62006 0.80002 0.81046 0.97047 0.04018 0.08624 0.20027 1.17434 0.81429 0.73432 0.59591 0.81482 0.87356 0.93953 -0.00335 0.12282 0.19978 1.17431 0.81381 0.74960 0.48055 0.91154 0.90310 0.80405 -0.18603 -0.12090 0.19875 1.17444 0.81393 0.76174 0.36685 0.92553 0.89452 0.74304 -0.08876 -0.18522 0.18042 1.17441 0.81404 0.78562 0.26667 0.80679 0.91432 0.80645 -0.00216 0.14383 0.18826 1.17437 0.81384 0.76364 0.39018 0.85800 0.92795 0.79553 0.13705 -0.00026 0.20026 1.17435 0.81412 0.71707 0.83068 0.81047 0.87942 0.95095 0.10690 0.17934 0.29986 1.17432 0.81402 0.74832 0.56254 0.91696 0.91978 0.80018 0.07381 0.24654 0.24629 1.17432 0.81396 0.74715 0.56707 0.92878 0.91462 0.78848 0.11058 0.05431 0.22438 1.17417 0.81430 0.72202 0.73860 0.91497 0.89672 0.92708 0.21085 0.19705 0.21595 1.17439 0.81401 0.75561 0.53951 0.93238 0.91381 0.76495 0.05106 0.13214 0.22467 1.17449 0.81392 0.74554 0.68310 0.75766 0.93991 0.83718 -0.03516 0.00089 0.23385 1.17439 0.81408 0.75414 0.53987 0.91030 0.92658 0.77716 -0.02115 0.12265 0.22587 0.51019 0.25329 0.51118 0.28197 0.51435 0.26774 0.51148 0.29075 0.51229 0.26844 0.51220 0.26657 0.50113 0.22566 0.50977 0.26981 0.51297 0.26581 0.50258 0.19571 0.49527 0.19170 0.51125 0.23008 0.51287 0.22067 0.50643 0.25337 0.51066 0.24996 0.50635 0.25319 0.51168 0.22471 0.51118 0.22929 0.47307 0.14672 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 Cl S S O O O O N N 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 H H H H H -0.061090 0.102913 0.966343 -0.259335 -0.551303 -0.495161 -0.500302 -0.281249 -0.047964 -0.416061 -0.352182 -0.263106 -0.266030 0.271223 0.413512 0.101771 -0.060554 -0.763166 -0.502754 -0.323662 -0.811724 -0.302534 -0.151373 -0.223881 0.236515 0.206847 0.217908 0.197773 0.219272 0.221236 0.273211 0.220419 0.221226 0.301715 0.313025 0.258668 0.266458 0.240205 0.239380 0.240465 0.263608 0.259529 0.380209 0.00000 1.00887647e+00 7.20009578e-01 -4.92829771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5643 1.8301 -1.2526 3.3903 -201.8869 -159.0902 -171.2135 5.5606 1.3259 0.8779 -24.4900 18.3067 6.1834 5.5606 1.3259 0.8779 216.2771 81.4937 -78.9266 149.5024 211.7258 -56.0065 96.6343 30.0867 -27.0663 -40.8367 -38811.4784 -1675.4186 -789.6075 -215.2252 -673.4009 -124.7194 153.7977 74.2594 206.4444 -6786.9215 -6938.8914 -436.5438 284.8734 89.3853 -71.2019 0 -2247.9132996 3.625E-9 1.126E-5 -18.2077508,13.6105783,4.5971725,4.1341496,0.985796,0.6527218 C01 [X(C15H19Cl1N2O4S2)] 1.0088765 0.7200096 -0.4928298 @ 0.000007490 0.000001431 0.000002953 0.000016055 0.000006646 0.000010379 0.000042412 -0.000075754 0.000005681 0.000012496 0.000012682 -0.000003176 -0.000044556 0.000036107 -0.000008200 0.000007613 0.000001170 -0.000006684 0.000006147 0.000026799 -0.000003618 0.000004436 0.000003922 -0.000012229 0.000000696 0.000002502 -0.000005581 0.000002621 0.000002664 -0.000001372 0.000007530 -0.000007510 0.000003753 -0.000014240 -0.000013073 0.000008400 -0.000008126 -0.000010472 0.000009246 -0.000000267 0.000000157 -0.000006389 -0.000003205 0.000001837 0.000003739 -0.000002169 -0.000008811 -0.000009475 -0.000001653 0.000006596 0.000026116 -0.000026942 -0.000006783 -0.000009903 0.000003055 0.000004020 0.000004011 0.000003428 0.000003553 0.000000196 -0.000000039 0.000000309 -0.000000948 -0.000002750 0.000001323 -0.000007000 -0.000011248 0.000004140 0.000004447 0.000005728 -0.000000410 0.000002878 0.000001170 0.000000415 -0.000000357 0.000001279 -0.000003514 -0.000002233 -0.000002063 0.000000570 0.000001552 -0.000002769 0.000001490 -0.000001876 -0.000000322 0.000001622 -0.000000092 0.000002044 0.000002081 -0.000000164 -0.000003940 -0.000000722 0.000001271 -0.000001170 -0.000002407 0.000002014 0.000001434 0.000003571 0.000002068 -0.000000993 -0.000001383 -0.000003488 0.000008251 -0.000006198 0.000000278 -0.000000444 0.000000657 -0.000000350 -0.000000069 0.000001926 0.000001635 0.000000584 0.000001405 0.000000227 -0.000000492 0.000001521 -0.000000350 -0.000001135 0.000001509 0.000000407 0.000000185 0.000001283 0.000002780 -0.000000281 0.000002644 0.000003796 -0.000005778 0.000000485 -0.000014342 371.7544999999998 AuxInfo=1/0/N:21,10,24,22,11,13,12,18,19,20,15,23,14,17,16,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1;2.1,3.1,4.3/rA:43ClS1S3OOO1O1NN2CCCCC3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s8s10;s4s10;s8;;s14;s4s9;s9s14;s2s13;s15s16;s14;s15;s17;s1s20;s22s23;s10;s10;s11;s11;s12;s12;s8;s13;s13;s18;s18;s19;s20;s21;s21;s21;s22;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000218764 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H19ClN2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.7544999999998 0 1 AuxInfo=1/0/N:21,10,24,22,11,13,12,18,19,20,15,23,14,17,16,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1;2.1,3.1,4.3/rA:43ClS1S3OOO1O1NN2CCCCC3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s8s10;s4s10;s8;;s14;s4s9;s9s14;s2s13;s15s16;s14;s15;s17;s1s20;s22s23;s10;s10;s11;s11;s12;s12;s8;s13;s13;s18;s18;s19;s20;s21;s21;s21;s22;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26514.inp" -scrdir="/scratch/" chk=000218764-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 000218764 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 35 32 32 16 16 16 16 14 14 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 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000043 0.083782 0.026015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.413510e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2173.9475255719 302 688 302 102 102 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 43 43 43 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 0 371.7544999999998 AuxInfo=1/0/N:21,10,24,22,11,13,12,18,19,20,15,23,14,17,16,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1;2.1,3.1,4.3/rA:43ClS1S3OOO1O1NN2CCCCC3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s8s10;s4s10;s8;;s14;s4s9;s9s14;s2s13;s15s16;s14;s15;s17;s1s20;s22s23;s10;s10;s11;s11;s12;s12;s8;s13;s13;s18;s18;s19;s20;s21;s21;s21;s22;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.320682 0.000000 17.425965 2.476927 0.000000 8.163041 8.965850 10.001383 0.000000 19.004766 3.273614 1.857917 11.356316 0.000000 17.906956 3.506592 1.617650 10.880507 2.802384 0.000000 16.726786 3.330707 1.624950 9.135288 2.836210 2.785310 0.000000 12.554617 4.133652 5.182890 4.897353 6.530916 6.178218 4.579235 0.000000 6.033744 10.444353 11.539825 2.360968 13.045192 12.191597 10.813540 6.548513 0.000000 10.259665 6.572677 7.615950 2.412338 8.972992 8.534262 6.835774 2.485211 4.227571 0.000000 11.139318 5.315903 6.432747 3.803589 7.893307 7.231540 5.867983 1.473493 5.175633 1.542302 0.000000 8.757430 7.822179 8.907800 1.484370 10.354830 9.682433 8.180380 3.838436 2.726055 1.530038 2.535296 0.000000 13.593890 2.834069 4.063320 6.241477 5.481839 4.957594 3.855511 1.467408 7.677547 3.847872 2.515529 5.046631 0.000000 4.121907 12.850409 13.925347 4.167634 15.391437 14.617580 13.106273 8.882506 2.490278 6.450617 7.576909 5.054457 10.090173 0.000000 5.314553 12.612448 13.647265 3.670145 15.015763 14.470300 12.728039 8.564591 2.885671 6.079712 7.399691 4.887971 9.882904 1.452324 0.000000 6.788103 10.214478 11.270597 1.389699 12.676848 12.070122 10.427714 6.181050 1.336460 3.711884 4.966136 2.444824 7.463047 2.779688 2.443969 0.000000 4.644615 11.796273 12.894910 3.613753 14.420828 13.500019 12.171750 7.933846 1.390450 5.615105 6.547121 4.116434 9.038091 1.448208 2.488625 2.326270 0.000000 14.926811 1.868892 3.220857 7.281294 4.271247 4.487585 3.115324 2.446927 8.946082 4.886421 3.807895 6.249796 1.541093 11.288444 10.945708 8.583414 10.325452 0.000000 6.536641 11.333911 12.352309 2.387344 13.680734 13.233397 11.415099 7.270971 2.456699 4.790793 6.183796 3.742720 8.627526 2.437416 1.392695 1.436242 2.788092 9.631444 0.000000 2.786583 14.198822 15.281365 5.596142 16.774741 15.923038 14.479374 10.267651 3.771945 7.856592 8.932212 6.430291 11.440888 1.429957 2.529982 4.207152 2.480815 12.671185 3.768452 0.000000 5.551420 13.844580 14.847244 4.917625 16.148143 15.736306 13.856290 9.787567 4.399243 7.314012 8.714334 6.252891 11.155108 2.582197 1.513646 3.845273 3.889785 12.127123 2.531091 3.007914 0.000000 4.098100 12.270014 13.386728 4.778626 14.983803 13.849106 12.775462 8.606288 2.417784 6.473508 7.155600 4.943876 9.557613 2.483209 3.796386 3.625357 1.429118 10.938434 4.217204 2.842693 5.064942 0.000000 1.825655 14.537014 15.640454 6.355512 17.201780 16.163740 14.931861 10.737641 4.208673 8.434052 9.330602 6.933332 11.798212 2.438442 3.787246 4.990959 2.819101 13.116825 4.874266 1.393605 4.401187 2.427633 0.000000 2.795814 13.651622 14.767453 6.040502 16.375522 15.197816 14.154723 10.004420 3.707115 7.850114 8.554034 6.320494 10.950098 2.858634 4.310107 4.786300 2.460764 12.334862 5.082721 2.467200 5.282622 1.398484 1.421852 0.000000 10.594358 6.586993 7.840207 2.631172 9.025060 8.904877 7.102682 2.730696 4.644436 1.104565 2.174512 2.170630 4.087600 6.695214 6.181179 3.956870 5.993106 4.874472 4.852664 8.109315 7.309480 6.945558 8.779143 8.291096 0.000000 10.567989 6.835187 7.546335 2.633144 8.896047 8.488533 6.558453 2.732000 4.620719 1.107962 2.185910 2.160745 4.154532 6.680145 6.178994 3.948753 5.968564 5.061077 4.856666 8.091768 7.315127 6.911715 8.753203 8.257777 1.781821 0.000000 11.045153 5.298080 6.768065 4.130252 8.177727 7.520290 6.444890 2.096972 5.217538 2.182659 1.108258 2.798652 2.716353 7.640911 7.576519 5.162460 6.540491 4.015238 6.432540 8.951125 8.930915 7.033099 9.261682 8.416073 2.507428 3.101072 0.000000 10.940992 5.654485 6.485226 4.106001 8.104507 7.065053 5.911522 2.158688 5.126978 2.187798 1.118343 2.740746 2.860667 7.568842 7.535271 5.112779 6.445232 4.305582 6.406419 8.871224 8.905881 6.910909 9.159927 8.294961 3.098710 2.566150 1.784180 0.000000 8.524156 7.894218 9.228656 2.119036 10.657013 9.968155 8.674286 4.186718 2.671894 2.202246 2.816734 1.106431 5.222398 5.037820 5.056043 2.716825 3.981360 6.461128 4.055631 6.344834 6.466544 4.641022 6.724216 6.013407 2.552081 3.102340 2.626323 3.097542 0.000000 8.502404 8.105437 8.980409 2.120181 10.545983 9.600894 8.231296 4.188711 2.646209 2.204624 2.834020 1.106188 5.279373 5.023882 5.052620 2.708562 3.957587 6.603193 4.056987 6.329317 6.468612 4.609010 6.701835 5.983938 3.109523 2.531920 3.211764 2.578909 1.787637 0.000000 12.820545 4.489307 5.101198 4.981546 6.414313 6.167762 4.195861 1.027899 6.808689 2.673950 2.108332 4.113995 2.104826 9.046570 8.618549 6.309956 8.191784 2.699347 7.290336 10.449202 9.765750 8.956220 11.000164 10.344772 2.961514 2.487139 2.984372 2.592041 4.686804 4.398574 0.000000 13.792822 3.030531 3.680977 6.701406 5.341564 4.286965 3.486047 2.175957 7.973973 4.367324 2.965865 5.438647 1.115167 10.415705 10.291461 7.862268 9.305029 2.179008 9.076029 11.735236 11.600923 9.730261 12.018802 11.108440 4.829320 4.543983 3.287279 2.882882 5.682443 5.447930 2.552167 0.000000 13.374668 2.979203 4.677708 6.358691 6.023226 5.429866 4.766277 2.093992 7.580226 4.077115 2.659936 5.078856 1.106974 10.018673 9.915468 7.492028 8.902187 2.180058 8.717539 11.329829 11.234663 9.319990 11.604913 10.694500 4.247206 4.637677 2.389832 3.046266 5.016120 5.359329 2.987507 1.784626 0.000000 14.904117 2.437974 4.085310 7.145391 4.793631 5.451611 3.961563 2.670911 8.923915 4.844967 3.988257 6.242110 2.204452 11.184948 10.759814 8.465912 10.299521 1.105252 9.429509 12.578300 11.878928 10.991785 13.092225 12.380605 4.583479 5.096180 4.084844 4.721894 6.392767 6.768452 2.969137 3.113495 2.578660 0.000000 15.308788 2.432835 2.827961 7.508654 3.861894 4.234539 2.252270 2.777770 9.295959 5.144378 4.224479 6.578445 2.196275 11.586045 11.164346 8.845832 10.683147 1.110837 9.823336 12.985657 12.291017 11.362168 13.490537 12.759836 5.192060 5.077179 4.677395 4.627476 6.957366 6.869087 2.603250 2.511543 3.106334 1.792705 0.000000 7.480405 11.244185 12.215038 2.572236 13.445851 13.197120 11.203960 7.198904 3.412336 4.790657 6.287273 4.052364 8.616471 3.450699 2.176739 2.183062 3.878401 9.477587 1.093102 4.693973 2.773998 5.307134 5.883306 6.165398 4.698970 4.717090 6.626368 6.628306 4.498756 4.508933 7.114056 9.126908 8.795844 9.205924 9.594984 0.000000 2.907458 15.034292 16.101109 6.254951 17.555336 16.795641 15.243162 11.053059 4.677189 8.600141 9.766881 7.238182 12.280038 2.196860 2.784250 4.892555 3.478713 13.456028 4.161019 1.093265 2.664277 3.935742 2.159698 3.451898 8.783024 8.770732 9.823697 9.756052 7.208872 7.197767 11.182274 12.607509 12.206171 13.318596 13.734438 4.921108 0.000000 5.269285 14.439190 15.576641 5.600995 16.853091 16.480191 14.648697 10.452298 4.913993 7.985058 9.354262 6.888029 11.791456 2.899426 2.175517 4.490927 4.255138 12.758854 3.267533 2.989064 1.106261 5.289079 4.322517 5.330410 7.897336 8.098645 9.460755 9.596636 6.947974 7.173302 10.505431 12.288105 11.789176 12.455015 12.991489 3.547361 2.454347 0.000000 6.650893 13.650784 14.614156 4.886267 15.831080 15.587563 13.565370 9.612425 4.896847 7.191062 8.667048 6.323246 11.025551 3.497591 2.168911 4.065944 4.657522 11.884454 2.633443 4.092872 1.101990 5.941912 5.483034 6.294834 7.085124 7.101417 8.952058 8.948627 6.637504 6.646954 9.513960 11.520967 11.175327 11.582021 11.989326 2.414150 3.755900 1.785595 0.000000 5.278564 14.549492 15.424210 5.597543 16.773021 16.257764 14.382104 10.447064 4.915465 7.980563 9.357891 6.889285 11.812832 2.903984 2.175730 4.489364 4.258832 12.823088 3.264431 2.997023 1.106328 5.294081 4.330486 5.337001 8.085060 7.889878 9.640095 9.444591 7.178540 6.953546 10.371523 12.180014 11.937505 12.641039 12.934314 3.541921 2.463737 1.779889 1.785487 0.000000 4.971221 11.607523 12.731228 4.861826 14.363932 13.109180 12.211383 8.119731 2.608610 6.186954 6.648438 4.691175 8.946969 3.463269 4.655380 3.939003 2.168632 10.380281 4.825275 3.936338 6.017969 1.093854 3.431972 2.175476 6.743110 6.703157 6.456606 6.315418 4.293601 4.254702 8.541947 9.058110 8.651083 10.500262 10.848917 5.881706 5.029480 6.284750 6.823897 6.289104 0.000000 2.912170 14.123827 15.243435 6.951137 16.888606 15.578059 14.706073 10.628803 4.591388 8.598004 9.160718 7.073958 11.475005 3.952024 5.403686 5.759292 3.457882 12.903721 6.150925 3.447992 6.347134 2.175204 2.185753 1.093625 9.084806 9.046899 8.961873 8.827922 6.698498 6.665767 11.018901 11.574574 11.161420 12.997704 13.366035 7.238375 4.339548 6.347443 7.373668 6.354141 2.528337 0.000000 19.726584 4.164639 2.356150 12.132576 1.004026 2.803579 3.252396 7.334374 13.795213 9.759810 8.671610 11.124294 6.285998 16.143503 15.779773 13.443557 15.163334 5.166570 14.451019 17.519740 16.913296 15.704267 17.930816 17.090030 9.871549 9.625838 8.999955 8.797693 11.463479 11.250453 7.162320 6.020206 6.855604 5.752920 4.683198 14.220144 18.305245 17.648696 16.598550 17.501409 15.069476 17.585467 0.000000 C15H19ClN2O4S2 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 0 371.7544999999998 AuxInfo=1/0/N:21,10,24,22,11,13,12,18,19,20,15,23,14,17,16,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1;2.1,3.1,4.3/rA:43ClS1S3OOO1O1NN2CCCCC3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s8s10;s4s10;s8;;s14;s4s9;s9s14;s2s13;s15s16;s14;s15;s17;s1s20;s22s23;s10;s10;s11;s11;s12;s12;s8;s13;s13;s18;s18;s19;s20;s21;s21;s21;s22;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6018849 0.0321535 0.0312393 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= 93223 LenC2= 12244 LenP2D= 36884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.90D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 260 260 262 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2247.11971304795 -2246.74516074395 0.374552303998 -2246.46915137388 0.276009370069 -2246.91375641651 -0.444605042625 -2246.50118587369 0.412570542814 -2247.83301123042 -1.331825356732 -2247.70150940688 0.131501823540 -2246.72494261567 0.976566791219 -2246.72480869163 0.000133924033 -2244.90045082469 1.824357866944 -2242.20328347472 2.697167349970 -2236.19825215387 6.005031320851 -2246.81890935216 -10.620657198291 -2244.13983217874 2.679077173423 -2247.55721967931 -3.417387500571 -2247.64900346186 -0.091783782548 -2247.84330251249 -0.194299050639 -2247.20383493612 0.639467576370 -2247.80195223913 -0.598117303006 -2247.86649433474 -0.064542095612 -2247.90920471398 -0.042710379239 -2247.91287591414 -0.003671200160 -2247.91310063545 -0.000224721311 -2247.91326151468 -0.000160879229 -2247.91327548721 -0.000013972533 -2247.91327608222 -0.000000595005 -2247.91327863909 -0.000002556875 -2247.91327864158 -0.000000002484 -2247.91327867010 -0.000000028518 -2247.91327867071 -0.000000000618 -2247.91327867080 -0.000000000088 -2247.91327867080 0.000000000004 -2247.91327867080 -0.000000000005 -2247.91327867 33 2.239768612352e+03 -9.646962987940e+03 2.985333571346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 402653184 MDV= 402464963 LenX= 402464963 LenY= 402373318 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652448 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= 540000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 2.08D+04 1.41D+02. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 7.70D+03 2.13D+01. 129 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.83D+01 9.93D-01. 129 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.52D-02 2.36D-02. 100 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.21D-06 2.48D-04. 18 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.51D-10 4.43D-06. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 8.79D-14 4.37D-08. 1 vectors produced by pass 7 Test12= 2.04D-14 1.00D-09 XBig12= 1.04D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 638 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 575.762 8.220 240.840 -19.023 -1.390 164.539 1822.485 -131.869 577.240 -107.373 -2.155 448.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5224.100S 2017-11-28T21:24:58.000+01:00 -100.70782 -88.31593 -88.12578 -18.81504 -18.80555 -18.80541 -18.80369 -14.01680 -14.00539 -10.00323 -9.97507 -9.96026 -9.95820 -9.94933 -9.94915 -9.94790 -9.94714 -9.93723 -9.93034 -9.92930 -9.92511 -9.92260 -9.91377 -9.91267 -9.18683 -7.90654 -7.72440 -7.01258 -6.99887 -6.99854 -5.92660 -5.92571 -5.92259 -5.74918 -5.74376 -5.73246 -1.01063 -0.98947 -0.92944 -0.91340 -0.87511 -0.85430 -0.81353 -0.77057 -0.75749 -0.75054 -0.72538 -0.69451 -0.68229 -0.66273 -0.65833 -0.63402 -0.60556 -0.59014 -0.56889 -0.56354 -0.55186 -0.53706 -0.49669 -0.48806 -0.48357 -0.47002 -0.46622 -0.45725 -0.44488 -0.43795 -0.43401 -0.42910 -0.42007 -0.41428 -0.40855 -0.40753 -0.39522 -0.39277 -0.37859 -0.37344 -0.37253 -0.36610 -0.36292 -0.35304 -0.34799 -0.34392 -0.33958 -0.33731 -0.33079 -0.32628 -0.31652 -0.30302 -0.29977 -0.29513 -0.28893 -0.27756 -0.27745 -0.27405 -0.27151 -0.26201 -0.25967 -0.23125 -0.22960 -0.22870 -0.20878 -0.20032 -0.18611 -0.10789 -0.09138 -0.05746 -0.04802 -0.03015 -0.02122 -0.02029 0.01441 0.03057 0.04221 0.04352 0.05369 0.07225 0.07751 0.08043 0.09647 0.09931 0.10816 0.11508 0.11586 0.12650 0.12951 0.13629 0.13997 0.14222 0.14741 0.15061 0.15374 0.15450 0.15607 0.16453 0.17172 0.17280 0.18491 0.19460 0.19919 0.20475 0.21479 0.21680 0.22291 0.22651 0.22757 0.24018 0.24609 0.24967 0.25838 0.26312 0.27018 0.27506 0.27672 0.28682 0.29262 0.29492 0.30397 0.31541 0.32119 0.32220 0.32496 0.33109 0.33758 0.34438 0.35164 0.35777 0.36301 0.36392 0.37337 0.38178 0.38496 0.39402 0.39530 0.39810 0.40295 0.40843 0.41221 0.41474 0.43478 0.44311 0.44714 0.45243 0.45823 0.46750 0.47165 0.47641 0.48860 0.49526 0.50946 0.51996 0.52625 0.52809 0.54137 0.54220 0.55634 0.58491 0.59043 0.59959 0.60619 0.60922 0.61401 0.62355 0.63218 0.64369 0.65600 0.66108 0.66767 0.67999 0.68707 0.69638 0.71309 0.72389 0.74351 0.75529 0.76062 0.77188 0.77728 0.77969 0.79334 0.81433 0.81957 0.82454 0.82812 0.84650 0.86122 0.88143 0.88619 0.90670 0.90917 0.93394 0.93687 0.94954 0.96296 0.96492 0.98085 0.99849 1.00522 1.01229 1.02859 1.04225 1.05203 1.05789 1.07885 1.08343 1.09458 1.10353 1.11588 1.13012 1.13963 1.15422 1.16712 1.17627 1.19447 1.20596 1.22321 1.24548 1.26303 1.32144 1.34720 1.35733 1.39934 1.42828 1.47751 1.51128 1.53266 1.79217 4.97838 5.01872 5.02363 5.10254 5.11655 5.16789 5.87044 5.90325 5.90707 7.08418 7.32768 8.81621 22.26227 22.44186 22.47285 22.50993 22.51408 22.55286 22.56744 22.59919 22.60616 22.61449 22.64181 22.66950 22.68967 22.73762 22.76757 31.47317 31.55355 41.32856 41.35849 41.41988 41.55366 191.27512 191.55515 217.71982 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 Cl S S O O O O N N 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 H H H H H -0.061094 0.102868 0.966485 -0.259343 -0.551302 -0.495192 -0.500376 -0.281274 -0.047831 -0.416038 -0.352201 -0.263060 -0.265979 0.271327 0.413402 0.101651 -0.060720 -0.763104 -0.502663 -0.323606 -0.811720 -0.302613 -0.151354 -0.223872 0.236511 0.206837 0.217909 0.197767 0.219254 0.221240 0.273205 0.220397 0.221213 0.301716 0.313001 0.258667 0.266432 0.240213 0.239382 0.240480 0.263643 0.259541 0.380201 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 Cl S S O O O O N N C C C C C C C C C C C C C C C -0.061094 0.102868 0.966485 -0.259343 -0.171102 -0.495192 -0.500376 -0.008069 -0.047831 0.027310 0.063474 0.177434 0.175631 0.271327 0.413402 0.101651 -0.060720 -0.148387 -0.243996 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