Gaussian 09 GINC-KIMIK2065 CBGUSER 000218278 EM64L-G09RevD.01 29-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 264.1940999999998 0 1 AuxInfo=1/0/N:20,16,17,13,19,15,7,12,10,14,8,18,9,6,11,5,21,4,3,1,2/CRV:5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:43OO1NNC3C3CCC3CC3CCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s6;s4s7;s3s9;s3;s12;s9;s11;s4;s13;s14;s15s18;s17;s1s2s18;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17129.inp" -scrdir="/scratch/" chk=000218278.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 000218278 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R45 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 43 21 5 11 12 8 10 16 6 7 8 9 10 22 23 24 25 11 14 26 27 15 13 28 29 17 30 31 18 32 19 33 34 35 36 20 37 38 19 21 39 40 41 42 1.3852 0.9932 1.2123 1.4188 1.4028 1.474 1.5011 1.493 1.4928 1.3877 1.4846 1.4905 1.4391 1.552 1.1097 1.1076 1.1169 1.1117 1.445 1.3986 1.1099 1.1134 1.4117 1.5377 1.1136 1.1151 1.5334 1.1079 1.109 1.3949 1.0927 1.3804 1.0852 1.1002 1.1025 1.1006 1.5263 1.108 1.1084 1.425 1.4692 1.0942 1.0964 1.0967 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 21 5 5 11 8 8 10 3 3 6 5 5 8 5 5 5 10 10 22 4 4 4 6 6 24 6 6 11 4 4 4 7 7 26 3 3 9 3 3 3 13 13 28 12 12 12 17 17 30 9 9 18 11 11 19 4 4 4 34 34 35 13 13 13 20 20 37 14 14 19 15 15 18 17 17 17 40 40 41 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 43 11 12 12 10 16 16 6 7 7 8 9 9 10 22 23 22 23 23 6 24 25 24 25 25 11 14 14 7 26 27 26 27 27 9 15 15 13 28 29 28 29 29 17 30 31 30 31 31 18 32 32 19 33 33 34 35 36 35 36 36 20 37 38 37 38 38 19 21 21 18 39 39 40 41 42 41 42 42 2 18 18 111.8731 108.0507 125.9829 125.6401 111.1727 111.2306 111.7202 109.3728 125.8546 124.7409 122.3313 107.9394 129.722 109.0345 110.1437 111.6849 110.1144 109.6212 106.214 113.1181 106.7692 109.5057 109.8016 111.1477 106.1757 106.7343 133.8723 119.3933 115.7265 108.3844 106.8288 109.6338 109.1971 106.673 107.8602 130.5256 121.6066 111.2389 109.0411 108.8496 110.6476 110.4521 106.4747 111.0436 110.162 109.9602 110.2317 110.1567 105.1278 118.5797 120.7307 120.6897 117.603 120.8851 121.5117 114.6159 108.5771 109.4969 108.1731 108.6291 107.0833 111.4217 110.1096 110.0419 109.6195 109.568 105.9306 121.4995 121.2666 117.2338 121.3171 120.5485 118.1343 111.1864 111.7272 111.7985 107.273 107.3347 107.2693 118.2632 111.9048 129.832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 43 43 11 11 12 12 5 5 12 12 5 5 5 11 11 11 10 10 10 16 16 16 8 8 8 16 16 16 8 8 8 10 10 10 3 3 7 7 3 3 3 6 6 6 5 5 5 9 9 9 5 5 8 8 5 5 5 22 22 22 23 23 23 6 6 14 14 6 6 11 11 3 3 9 9 3 3 3 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 32 32 11 11 33 33 13 13 13 37 37 37 38 38 38 14 14 21 21 14 14 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 5 5 5 5 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 2 18 6 7 6 7 9 15 9 15 13 28 29 13 28 29 6 24 25 6 24 25 7 26 27 7 26 27 34 35 36 34 35 36 8 9 8 9 10 22 23 10 22 23 4 24 25 4 24 25 11 14 11 14 4 26 27 4 26 27 4 26 27 3 15 3 15 18 32 18 32 19 33 19 33 17 30 31 17 30 31 17 30 31 20 37 38 20 37 38 20 37 38 19 21 19 21 18 39 18 39 40 41 42 40 41 42 40 41 42 15 39 15 39 1 2 1 2 -0.047 179.9653 2.0926 -179.8836 175.8106 -6.1656 -1.9971 179.0188 -175.7422 5.2737 -89.8099 32.49 148.2646 82.8353 -154.8649 -39.0902 43.1662 -77.7206 167.7341 -82.0197 157.0934 42.5481 -58.1865 178.2281 63.6211 66.7249 -56.8605 -171.4675 57.1782 -63.8803 179.5198 -67.701 171.2405 54.6407 179.5679 -1.3285 1.5171 -179.3793 169.4869 -69.5799 48.1906 -12.782 108.1512 -134.0783 -16.6737 102.4787 -140.3437 164.4351 -76.4125 40.7651 0.087 -179.9801 179.1022 -0.9649 41.1945 164.1235 -79.3399 -79.7566 43.1723 159.7089 163.7396 -73.3314 43.2052 1.1897 -179.717 -178.7547 0.3386 179.8912 -0.0823 -0.1825 179.8439 178.6018 -1.537 -0.2628 179.5984 179.7 57.2894 -58.1228 58.3342 -64.0764 -179.4887 -59.3098 178.2796 62.8674 179.8356 -58.3106 58.0936 -57.7942 64.0595 -179.5363 57.7727 179.6265 -63.9693 -0.0312 -179.9742 179.9423 -0.0006 0.0435 179.9696 -179.8168 0.1093 -179.8811 -60.0621 60.1732 57.9817 177.8006 -61.964 -57.8647 61.9543 -177.8103 0.1055 -179.8223 -179.9493 0.1228 -0.303 179.7111 179.7517 -0.2342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 258 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= 14535 NPrTT= 73660 LenC2= 12633 LenP2D= 39939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.36D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00318 0.00415 0.00449 0.00553 0.00601 0.00732 0.01050 0.01174 0.01271 0.01333 0.01603 0.01703 0.01739 0.01792 0.01886 0.01943 0.02046 0.02116 0.02131 0.02176 0.02263 0.02521 0.03515 0.03533 0.03712 0.03972 0.04126 0.04772 0.04830 0.04875 0.05323 0.05410 0.05508 0.05563 0.05838 0.06096 0.06714 0.06785 0.07372 0.08229 0.08337 0.08350 0.08725 0.08964 0.09582 0.09641 0.09789 0.11880 0.12127 0.12198 0.12931 0.14780 0.15336 0.15918 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16015 0.16231 0.16823 0.20304 0.21118 0.21899 0.22242 0.22389 0.22538 0.23513 0.24457 0.24662 0.24777 0.24983 0.24998 0.25393 0.25912 0.27139 0.28404 0.28837 0.29397 0.30484 0.31193 0.31591 0.32083 0.32205 0.32212 0.32253 0.32435 0.32604 0.32632 0.32724 0.32776 0.32814 0.32829 0.32866 0.32930 0.33222 0.33434 0.33630 0.33674 0.34068 0.34107 0.34186 0.34342 0.34525 0.34888 0.35348 0.35460 0.37033 0.37325 0.40707 0.41588 0.41677 0.42566 0.44747 0.45324 0.45849 0.48231 0.48471 0.49833 0.89387 RFO step: Lambda=-3.10290526D-06. 1 2 3 0.00217920 0.00000352 0.00000000 0.00000290 0.00000200 0.00000200 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D111 D112 D113 D114 D115 D116 D117 D118 2.66790 1.87937 2.37897 2.67587 2.64067 2.77983 2.81755 2.79953 2.79535 2.63455 2.84179 2.87051 2.73670 2.96806 2.09793 2.09499 2.09691 2.09036 2.73463 2.66887 2.08879 2.09159 2.67386 2.92519 2.08899 2.09183 2.92002 2.09408 2.09285 2.67650 2.06655 2.65226 2.06910 2.11001 2.08735 2.08858 2.91770 2.09668 2.09641 2.70713 2.79359 2.06844 2.08820 2.08967 2.09010 1.88225 1.89152 2.20007 2.18911 1.93932 1.98124 1.98431 1.91394 2.18822 2.18050 2.12065 1.87090 2.29159 1.88518 1.93414 1.95734 1.92081 1.90477 1.86164 1.95282 1.88755 1.89308 1.92575 1.94094 1.86047 1.86567 2.33754 2.07996 1.99670 1.89841 1.87742 1.91151 1.89575 1.88055 1.88248 2.27099 2.12968 1.97896 1.89060 1.89328 1.91619 1.91658 1.86452 1.95773 1.90609 1.90648 1.91581 1.91597 1.85910 2.07616 2.12425 2.08278 2.05598 2.12581 2.10140 1.99950 1.90621 1.90394 1.87978 1.88892 1.88211 1.96458 1.91056 1.90922 1.91079 1.91008 1.85541 2.11100 2.12200 2.05019 2.11359 2.11061 2.05899 1.94378 1.93733 1.93797 1.88183 1.88170 1.87856 2.10272 1.97381 2.20663 0.00319 3.13700 0.02312 3.13113 3.09205 -0.08312 -0.01808 3.13362 -3.08758 0.06412 -1.62420 0.50730 2.52505 1.43274 -2.71895 -0.70120 0.82975 -1.29476 2.97715 -1.43271 2.72596 0.71469 -1.10299 3.03690 1.00459 1.15785 -0.98544 -3.01775 1.05413 -1.05580 -3.10897 -1.18539 2.98786 0.93469 3.13258 -0.01845 0.02438 -3.12665 2.95687 -1.22103 0.85727 -0.22330 1.88200 -2.32290 -0.31871 1.78369 -2.43874 2.83488 -1.34590 0.71485 0.00711 -3.14096 3.13799 -0.01007 0.75391 2.89009 -1.34349 -1.35969 0.77649 2.82609 2.88617 -1.26083 0.78877 0.00684 3.13931 -3.12941 0.00306 -3.13422 0.00848 0.00029 -3.14021 3.12551 -0.01643 -0.00473 3.13651 -3.12339 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-0.00212 -0.00236 0.00029 0.00082 0.00057 0.00006 0.00063 0.00033 -0.00065 -0.00008 -0.00038 -0.00093 -0.00133 -0.00029 -0.00069 -0.00060 -0.00042 -0.00076 -0.00131 -0.00113 -0.00147 -0.00086 -0.00068 -0.00102 -0.00154 -0.00032 -0.00121 0.00001 0.00014 0.00022 -0.00030 -0.00021 0.00166 0.00095 0.00014 -0.00057 0.00004 -0.00014 0.00010 0.00012 -0.00006 0.00019 -0.00008 -0.00026 -0.00002 0.00059 0.00066 0.00057 0.00079 0.00086 0.00076 0.00050 0.00057 0.00047 0.00043 0.00037 0.00035 0.00029 -0.00001 -0.00057 0.00069 0.00013 -0.00008 -0.00018 -0.00001 -0.00013 -0.00022 -0.00005 -0.00014 -0.00023 -0.00006 -0.00028 0.00027 -0.00022 0.00032 -0.00428 0.00445 -0.00434 0.00440 2.66790 1.87920 2.37832 2.67602 2.64065 2.77984 2.81776 2.79979 2.79585 2.63446 2.84164 2.87015 2.73664 2.96772 2.09808 2.09499 2.09707 2.09037 2.73471 2.66897 2.08887 2.09159 2.67400 2.92499 2.08900 2.09181 2.91982 2.09416 2.09295 2.67644 2.06657 2.65217 2.06916 2.10995 2.08741 2.08863 2.91743 2.09672 2.09644 2.70726 2.79425 2.06850 2.08827 2.08976 2.09017 1.88326 1.89157 2.20016 2.18909 1.93946 1.98076 1.98380 1.91387 2.18841 2.18045 2.12085 1.87104 2.29126 1.88539 1.93456 1.95714 1.92093 1.90453 1.86133 1.95283 1.88784 1.89282 1.92606 1.94104 1.86003 1.86563 2.33756 2.07997 1.99688 1.89837 1.87736 1.91165 1.89592 1.88013 1.88248 2.27107 2.12960 1.97909 1.89038 1.89300 1.91632 1.91679 1.86453 1.95783 1.90616 1.90651 1.91586 1.91595 1.85885 2.07627 2.12389 2.08303 2.05593 2.12543 2.10183 1.99939 1.90620 1.90400 1.87992 1.88905 1.88189 1.96454 1.91058 1.90916 1.91086 1.91016 1.85535 2.11079 2.12244 2.04995 2.11380 2.11048 2.05890 1.94377 1.93748 1.93808 1.88168 1.88158 1.87855 2.10336 1.97335 2.20648 -0.00072 3.14124 0.01904 3.12961 3.08977 -0.08285 -0.01468 3.13567 -3.08598 0.06438 -1.62512 0.50648 2.52398 1.43392 -2.71766 -0.70016 0.82932 -1.29577 2.97666 -1.43213 2.72597 0.71521 -1.10225 3.03737 1.00561 1.15759 -0.98598 -3.01773 1.05372 -1.05632 -3.10925 -1.18510 2.98804 0.93511 3.13507 -0.01540 0.02432 -3.12615 2.95422 -1.22315 0.85490 -0.22301 1.88281 -2.32232 -0.31865 1.78432 -2.43841 2.83423 -1.34598 0.71447 0.00618 3.14090 3.13770 -0.01076 0.75331 2.88967 -1.34424 -1.36101 0.77536 2.82463 2.88531 -1.26152 0.78775 0.00531 3.13900 -3.13062 0.00307 -3.13408 0.00870 -0.00001 -3.14042 3.12717 -0.01549 -0.00459 3.13594 -3.12335 1.03175 -0.99492 1.04273 -1.08536 -3.11202 -1.00253 -3.13062 1.12590 3.14109 -1.01278 1.01366 -1.01956 1.10976 3.13620 1.01804 -3.13582 -1.10938 -0.00137 3.14155 3.13906 -0.00120 0.00314 -3.14016 -3.13740 0.00249 3.14155 -1.04475 1.04439 1.01239 3.10927 -1.08478 -1.01477 1.08211 -3.11194 -0.00022 -3.14016 3.14010 0.00016 -0.00168 3.14031 3.14120 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000486 0.000067 0.009428 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.512414e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 43 21 5 11 12 8 10 16 6 7 8 9 10 22 23 24 25 11 14 26 27 15 13 28 29 17 30 31 18 32 19 33 34 35 36 20 37 38 19 21 39 40 41 42 1.4118 0.9945 1.2589 1.416 1.3974 1.471 1.491 1.4814 1.4792 1.3941 1.5038 1.519 1.4482 1.5706 1.1102 1.1086 1.1096 1.1062 1.4471 1.4123 1.1053 1.1068 1.4149 1.5479 1.1054 1.1069 1.5452 1.1081 1.1075 1.4163 1.0936 1.4035 1.0949 1.1166 1.1046 1.1052 1.544 1.1095 1.1094 1.4326 1.4783 1.0946 1.105 1.1058 1.106 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 21 5 5 11 8 8 10 3 3 6 5 5 8 5 5 5 10 10 22 4 4 4 6 6 24 6 6 11 4 4 4 7 7 26 3 3 9 3 3 3 13 13 28 12 12 12 17 17 30 9 9 18 11 11 19 4 4 4 34 34 35 13 13 13 20 20 37 14 14 19 15 15 18 17 17 17 40 40 41 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 43 11 12 12 10 16 16 6 7 7 8 9 9 10 22 23 22 23 23 6 24 25 24 25 25 11 14 14 7 26 27 26 27 27 9 15 15 13 28 29 28 29 29 17 30 31 30 31 31 18 32 32 19 33 33 34 35 36 35 36 36 20 37 38 37 38 38 19 21 21 18 39 39 40 41 42 41 42 42 2 18 18 107.8451 108.3762 126.0546 125.4267 111.1149 113.5169 113.6928 109.6605 125.376 124.9333 121.5044 107.1946 131.2983 108.0129 110.8181 112.1471 110.0544 109.1353 106.6644 111.8884 108.1486 108.4655 110.3376 111.2079 106.5972 106.8952 133.931 119.1728 114.4023 108.7706 107.5685 109.5215 108.6185 107.7477 107.8579 130.118 122.0216 113.386 108.3232 108.477 109.7893 109.8122 106.8293 112.1699 109.2109 109.2333 109.768 109.7767 106.5185 118.955 121.7103 119.3347 117.7989 121.7999 120.4012 114.5631 109.2175 109.0877 107.7033 108.2273 107.8369 112.5621 109.4672 109.3905 109.48 109.4396 106.3069 120.9513 121.5814 117.4672 121.0999 120.9289 117.9712 111.3702 111.0007 111.0373 107.821 107.8135 107.6335 120.4768 113.0911 126.4304 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 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 D111 D112 D113 D114 D115 D116 D117 43 43 11 11 12 12 5 5 12 12 5 5 5 11 11 11 10 10 10 16 16 16 8 8 8 16 16 16 8 8 8 10 10 10 3 3 7 7 3 3 3 6 6 6 5 5 5 9 9 9 5 5 8 8 5 5 5 22 22 22 23 23 23 6 6 14 14 6 6 11 11 3 3 9 9 3 3 3 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 32 32 11 11 33 33 13 13 13 37 37 37 38 38 38 14 14 21 21 14 14 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 21 21 5 5 5 5 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 2 18 6 7 6 7 9 15 9 15 13 28 29 13 28 29 6 24 25 6 24 25 7 26 27 7 26 27 34 35 36 34 35 36 8 9 8 9 10 22 23 10 22 23 4 24 25 4 24 25 11 14 11 14 4 26 27 4 26 27 4 26 27 3 15 3 15 18 32 18 32 19 33 19 33 17 30 31 17 30 31 17 30 31 20 37 38 20 37 38 20 37 38 19 21 19 21 18 39 18 39 40 41 42 40 41 42 40 41 42 15 39 15 39 1 2 1 0.1828 179.7371 1.3246 179.4008 177.1612 -4.7626 -1.036 179.5434 -176.9053 3.674 -93.0598 29.0659 144.6745 82.0899 -155.7844 -40.1758 47.5414 -74.1844 170.5782 -82.088 156.1862 40.9488 -63.1964 174.0018 57.559 66.34 -56.4618 -172.9046 60.3974 -60.493 -178.1308 -67.9181 171.1915 53.5537 179.4834 -1.0574 1.3967 -179.144 169.4159 -69.9597 49.1177 -12.794 107.8304 -133.0922 -18.2607 102.1979 -139.7296 162.4269 -77.1146 40.958 0.4073 180.0365 179.7937 -0.5771 43.196 165.5901 -76.9762 -77.9046 44.4896 161.9232 165.3653 -72.2405 45.1932 0.392 179.8695 -179.3021 0.1753 -179.5773 0.4858 0.0163 -179.9206 179.0787 -0.9416 -0.271 179.7088 -178.957 59.123 -57.0103 59.7368 -62.1832 -178.3165 -57.4362 -179.3562 64.5106 179.9371 -58.0658 58.0462 -58.4613 63.5357 179.6477 58.3009 -179.702 -63.59 -0.1035 179.9761 179.835 -0.0854 0.1805 -179.8848 -179.7995 0.1351 180.0026 -59.8496 59.8396 58.0127 178.1605 -62.1502 -58.1343 62.0135 -178.2973 0.0035 -179.933 179.9271 -0.0094 0.1489 179.6715 180.2258 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003 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 0 264.1940999999998 AuxInfo=1/0/N:20,16,17,13,19,15,7,12,10,14,8,18,9,6,11,5,21,4,3,1,2/CRV:5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:43OO1NNC3C3CCC3CC3CCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s6;s4s7;s3s9;s3;s12;s9;s11;s4;s13;s14;s15s18;s17;s1s2s18;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231365 0.000000 6.265025 6.477103 0.000000 7.021652 8.418522 4.248226 0.000000 6.372297 7.044958 1.418822 2.853625 0.000000 5.218601 6.210669 2.290173 2.496365 1.387674 0.000000 7.741961 8.520743 2.585494 2.578630 1.484631 2.545158 0.000000 5.561712 6.986584 3.714896 1.501117 2.521810 1.490490 3.031284 0.000000 4.110134 4.827327 2.301998 3.882371 2.286244 1.439118 3.724192 2.652206 0.000000 7.871888 9.011823 3.841279 1.492984 2.473013 2.815488 1.552006 2.470074 4.232404 0.000000 4.972388 5.074497 1.402792 4.733561 2.283487 2.314434 3.721801 3.779522 1.444996 4.694214 0.000000 7.530342 7.436396 1.473961 5.359710 2.577414 3.713033 3.157079 5.065056 3.732097 4.640974 2.559297 0.000000 8.062982 7.868357 2.485768 6.082898 3.401077 4.463047 3.839164 5.743405 4.453551 5.169909 3.325587 1.537661 0.000000 2.711562 3.650660 3.617084 4.780645 3.669330 2.610989 5.072212 3.363862 1.398648 5.389726 2.455217 4.973851 5.609367 0.000000 4.810982 4.296728 2.556199 6.118374 3.671754 3.662580 5.068179 5.076641 2.493779 6.100327 1.411669 3.183101 3.749816 2.871344 0.000000 7.417698 8.775280 4.675085 1.492789 3.433487 3.191590 3.120786 2.470768 4.415230 2.471233 5.174806 5.706602 6.717595 5.265121 6.497584 0.000000 9.462198 9.065603 3.839788 7.373315 4.761470 5.924472 4.941570 7.183242 5.926916 6.327635 4.706341 2.531610 1.533407 7.065626 4.914127 7.905987 0.000000 2.365576 2.431029 4.156773 6.117767 4.618205 3.808192 6.090967 4.733625 2.401788 6.614153 2.775360 5.285208 5.838286 1.394903 2.445604 6.533743 7.177954 0.000000 3.670649 2.917258 3.744239 6.680818 4.617246 4.215043 6.086630 5.437467 2.808575 6.910913 2.388317 4.546466 5.042892 2.460401 1.380386 7.060906 6.221669 1.425011 0.000000 10.211010 9.756781 5.013462 8.310852 5.830813 6.902726 5.966289 8.085001 6.887766 7.187694 5.748664 3.891298 2.527974 7.941209 5.869677 9.025126 1.526331 8.004785 7.060589 0.000000 1.385249 1.212299 5.625848 7.237397 6.030637 5.095468 7.485980 5.795249 3.762934 7.882616 4.242866 6.733717 7.231865 2.496318 3.755191 7.623782 8.539012 1.469188 2.470898 9.288649 0.000000 8.269987 8.987178 2.974914 3.010235 2.137825 3.191958 1.109707 3.662355 4.281815 2.196527 4.165941 3.319714 4.279475 5.617464 5.441250 3.012056 5.179138 6.582175 6.505675 6.363223 7.980183 0.000000 8.428302 9.057940 2.868598 3.493802 2.155460 3.346604 1.107571 3.918111 4.375553 2.188581 4.132007 3.004482 3.301159 5.743818 5.370724 4.162381 4.242286 6.655005 6.495606 5.126943 8.078178 1.773286 0.000000 5.588453 7.105735 4.265269 2.113838 3.135131 2.144055 3.592762 1.116913 3.091768 2.833808 4.248584 5.581544 5.992507 3.615362 5.475491 3.377793 7.462092 4.961343 5.743681 8.179882 5.918621 4.417142 4.268331 0.000000 5.052542 6.677431 4.391703 2.145619 3.355339 2.157095 3.970347 1.111710 2.909455 3.420982 4.206896 5.803792 6.609683 3.227287 5.370235 2.589962 8.058820 4.602064 5.505801 9.020754 5.473185 4.421892 4.935454 1.781915 0.000000 8.911474 10.080205 4.720808 2.122761 3.418878 3.872536 2.190476 3.421286 5.291626 1.109898 5.689125 5.327311 5.860180 6.452045 7.088337 2.678405 6.849587 7.680034 7.950485 7.701199 8.948118 2.431047 2.613641 3.782194 4.246647 0.000000 7.910068 9.072539 4.162390 2.105068 2.881070 3.101666 2.187448 2.706928 4.427596 1.113446 4.923810 4.948311 5.162722 5.510181 6.288259 3.404227 6.353538 6.722279 7.050160 7.000244 7.949703 3.088013 2.416440 2.614798 3.752190 1.783470 0.000000 8.340014 8.384073 2.117462 5.216421 2.742454 4.054342 2.805176 5.234559 4.388454 4.355684 3.409970 1.113593 2.193648 5.711429 4.181715 5.409006 2.779093 6.168391 5.524100 4.201356 7.628452 2.675070 2.587965 5.841529 6.003361 4.839133 4.809054 0.000000 7.555703 7.184253 2.116110 6.184373 3.407323 4.371192 4.121385 5.793026 4.098735 5.609244 2.752604 1.115055 2.192253 5.175580 2.923380 6.368001 2.784491 5.233719 4.281802 4.202123 6.619236 4.118505 4.073586 6.381166 6.394052 6.290318 5.988527 1.785418 0.000000 8.233665 8.292176 2.728425 5.570926 3.190038 4.253278 3.373083 5.343984 4.516020 4.520876 3.676285 2.183134 1.107861 5.723458 4.369177 6.379670 2.180286 6.158646 5.578530 2.765088 7.552154 4.007415 2.652767 5.459256 6.317191 5.181138 4.348058 2.562442 3.110834 0.000000 7.461246 7.104852 2.732202 6.481136 3.775545 4.561261 4.516506 5.894169 4.249214 5.729207 3.093740 2.181415 1.109014 5.207730 3.212259 7.203523 2.180194 5.246812 4.379720 2.764217 6.557022 5.072157 4.101437 6.037492 6.693377 6.543937 5.617857 3.110623 2.549867 1.760269 0.000000 2.362835 3.945302 4.472593 4.670864 4.233021 2.956034 5.501037 3.204485 2.170739 5.520955 3.455572 5.894326 6.521887 1.092690 3.963911 5.169383 8.012248 2.166931 3.452143 8.855312 2.733483 6.068810 6.253273 3.329780 2.799529 6.552138 5.604037 6.547005 6.176256 6.514018 6.158153 0.000000 5.783044 4.974959 2.883533 6.868149 4.210870 4.490268 5.467331 5.956649 3.479280 6.671609 2.177910 2.976592 3.423474 3.956540 1.085220 7.206444 4.317006 3.437660 2.156181 5.278038 4.626756 5.752681 5.611278 6.372673 6.329431 7.595876 6.871303 4.000546 2.432265 4.259814 2.866456 5.049123 0.000000 7.192483 8.330039 4.061682 2.192533 3.034329 2.971408 2.919288 2.768481 4.017938 2.852959 4.576622 5.030077 6.210314 4.941275 5.831158 1.100241 7.346508 6.084133 6.461568 8.578928 7.236194 2.574495 4.002922 3.831282 2.871284 3.171507 3.871611 4.720147 5.562722 6.040668 6.712643 5.026706 6.470820 0.000000 7.149896 8.687928 5.420714 2.119537 4.236963 3.681176 4.146687 2.731862 4.734643 3.409423 5.689195 6.568042 7.606533 5.320694 6.937152 1.102460 8.854686 6.603759 7.308918 9.975609 7.528232 4.079780 5.203080 3.572891 2.397884 3.638335 4.200011 6.360958 7.155419 7.300769 7.997595 5.027036 7.736762 1.783977 0.000000 8.517256 9.860001 5.374252 2.129862 4.124581 4.131975 3.430765 3.422736 5.417572 2.674950 6.055758 6.220519 7.200255 6.338325 7.396951 1.100561 8.262626 7.596157 8.054781 9.370323 8.713974 3.134941 4.341201 4.203634 3.633001 2.405348 3.644894 5.745433 6.921333 6.800858 7.808781 6.261015 8.026907 1.787562 1.771867 0.000000 10.125004 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AuxInfo=1/0/N:20,16,17,13,19,15,7,12,10,14,8,18,9,6,11,5,21,4,3,1,2/CRV:5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:43OO1NNC3C3CCC3CC3CCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s6;s4s7;s3s9;s3;s12;s9;s11;s4;s13;s14;s15s18;s17;s1s2s18;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319663 0.000000 6.335202 6.495444 0.000000 7.132146 8.511943 4.230825 0.000000 6.452971 7.088142 1.416010 2.839458 0.000000 5.302853 6.277760 2.297194 2.493804 1.394146 0.000000 7.847726 8.586461 2.594636 2.565960 1.503811 2.570239 0.000000 5.690334 7.117970 3.742714 1.490983 2.542501 1.519008 3.049831 0.000000 4.187510 4.879942 2.299350 3.892629 2.287930 1.448198 3.747703 2.703393 0.000000 7.969476 9.091136 3.853109 1.481447 2.487786 2.824832 1.570627 2.451351 4.249392 0.000000 5.044607 5.098301 1.397382 4.728676 2.281524 2.325834 3.735155 3.824148 1.447105 4.708689 0.000000 7.592064 7.430983 1.471024 5.332657 2.573112 3.718060 3.154219 5.086355 3.726667 4.652440 2.549444 0.000000 8.162979 7.876539 2.523428 6.151108 3.467338 4.541297 3.907822 5.848013 4.505139 5.265299 3.354628 1.547946 0.000000 2.775282 3.705789 3.625484 4.816828 3.685665 2.632469 5.112098 3.432816 1.412303 5.422772 2.465998 4.977155 5.662714 0.000000 4.881069 4.301370 2.550067 6.119236 3.671174 3.679567 5.079123 5.131790 2.503515 6.117678 1.414945 3.164809 3.741380 2.885981 0.000000 7.540621 8.875164 4.675042 1.479236 3.439222 3.210834 3.122472 2.484202 4.441884 2.478707 5.182418 5.686140 6.775552 5.315382 6.506499 0.000000 9.556782 9.052831 3.886508 7.448951 4.836305 6.008656 5.023122 7.294634 5.980652 6.442981 4.737575 2.566901 1.545206 7.118667 4.903077 7.962342 0.000000 2.411556 2.445512 4.181010 6.169728 4.652177 3.851699 6.146177 4.823764 2.436680 6.667474 2.803476 5.299524 5.884030 1.416342 2.469646 6.595364 7.217490 0.000000 3.722165 2.898173 3.762560 6.714214 4.642367 4.252982 6.127903 5.518591 2.836856 6.954974 2.413348 4.552744 5.061582 2.478969 1.403516 7.101509 6.231538 1.432553 0.000000 10.345519 9.769748 5.092236 8.459039 5.952315 7.040144 6.098106 8.259613 6.988149 7.365494 5.816547 3.947593 2.569492 8.040077 5.886189 9.144445 1.543978 8.080444 7.096823 0.000000 1.411793 1.258896 5.659197 7.306298 6.074015 5.147240 7.551979 5.895700 3.806191 7.946406 4.280342 6.757175 7.284184 2.526751 3.792020 7.701775 8.582805 1.478303 2.488206 9.367186 0.000000 8.381270 9.052768 2.996179 2.981424 2.163476 3.222051 1.110179 3.680365 4.311374 2.212515 4.185009 3.321072 4.333382 5.662652 5.455085 2.999933 5.239964 6.640868 6.549315 6.466616 8.049500 0.000000 8.531404 9.120055 2.889896 3.483376 2.178870 3.370905 1.108620 3.931524 4.400802 2.199422 4.154312 3.025769 3.388089 5.783426 5.390765 4.162594 4.354887 6.712520 6.543483 5.284007 8.145219 1.779724 0.000000 5.735215 7.267850 4.296622 2.117780 3.154645 2.170325 3.604526 1.109638 3.153344 2.801017 4.306173 5.611303 6.115834 3.700890 5.550072 3.384986 7.596922 5.073050 5.847306 8.386554 6.043271 4.424938 4.274507 0.000000 5.205474 6.840379 4.420021 2.119295 3.370052 2.178689 3.980253 1.106170 2.969495 3.392984 4.257502 5.822044 6.706926 3.315699 5.436934 2.589106 8.158298 4.710516 5.601357 9.183064 5.596353 4.431405 4.942346 1.776550 0.000000 9.012268 10.160915 4.734725 2.114308 3.435211 3.884202 2.202024 3.400313 5.310460 1.105342 5.703978 5.339137 5.944683 6.487464 7.104613 2.697405 6.957798 7.734735 7.994496 7.867528 9.013799 2.451199 2.611954 3.736490 4.217077 0.000000 7.957519 9.109238 4.140044 2.099908 2.859497 3.064007 2.191334 2.647329 4.398232 1.106821 4.900128 4.942680 5.254603 5.494917 6.270060 3.404825 6.480009 6.730398 7.054208 7.200813 7.967660 3.095010 2.425075 2.541628 3.687696 1.786811 0.000000 8.393919 8.378952 2.099612 5.150852 2.710082 4.032706 2.761873 5.218153 4.366115 4.331145 3.389200 1.105448 2.185597 5.702105 4.161643 5.359725 2.811737 6.176250 5.527934 4.248268 7.646100 2.647446 2.567105 5.824258 5.986062 4.820620 4.770046 0.000000 7.608228 7.170411 2.102706 6.121918 3.379987 4.355610 4.090620 5.792949 4.080870 5.592449 2.738360 1.106948 2.187010 5.167892 2.911757 6.303556 2.794490 5.241846 4.290047 4.236463 6.638183 4.082456 4.074812 6.397595 6.390621 6.273094 5.960410 1.776487 0.000000 8.372214 8.341518 2.774915 5.685214 3.284527 4.366048 3.466953 5.484703 4.599002 4.649626 3.725064 2.180129 1.108140 5.812052 4.380251 6.480258 2.184921 6.237619 5.623315 2.806609 7.639513 4.079553 2.751575 5.617371 6.450265 5.290392 4.479668 2.527991 3.097236 0.000000 7.554392 7.101952 2.759029 6.556730 3.835506 4.639468 4.582723 6.007461 4.300350 5.824214 3.119599 2.179938 1.107490 5.258838 3.195689 7.264389 2.184549 5.286200 4.389184 2.805221 6.603069 5.121903 4.182494 6.179207 6.801123 6.626618 5.708017 3.095209 2.544695 1.775496 0.000000 2.402734 4.001984 4.493407 4.742897 4.268085 2.993991 5.564207 3.294934 2.194108 5.577189 3.473123 5.909504 6.592848 1.093573 3.979128 5.256266 8.083918 2.172451 3.462767 8.976894 2.743417 6.137667 6.311471 3.434054 2.917277 6.612420 5.609239 6.550151 6.174700 6.626435 6.224449 0.000000 5.853118 4.960621 2.895678 6.876737 4.225287 4.522129 5.487402 6.022417 3.502581 6.702011 2.198564 2.970932 3.397458 3.980872 1.094919 7.220131 4.282753 3.462679 2.173485 5.259779 4.661375 5.773811 5.642631 6.457527 6.404150 7.624061 6.871182 3.997912 2.442102 4.249406 2.823914 5.073921 0.000000 7.334039 8.431528 4.065285 2.192727 3.049494 3.015054 2.923218 2.823437 4.061803 2.877624 4.590551 5.000316 6.250121 5.009757 5.841573 1.116570 7.374652 6.157449 6.507204 8.664379 7.326480 2.557752 4.005633 3.876581 2.921299 3.204617 3.882949 4.663417 5.483508 6.122652 6.755642 5.133823 6.480540 0.000000 7.261508 8.784463 5.409242 2.117514 4.232520 3.686406 4.147437 2.737687 4.748007 3.416008 5.683791 6.537332 7.658132 5.358161 6.933868 1.104578 8.902467 6.651369 7.335086 10.090594 7.594255 4.066625 5.203916 3.580812 2.386848 3.659474 4.199339 6.304652 7.077829 7.401077 8.052176 5.104273 7.737941 1.793575 0.000000 8.644135 9.963180 5.381142 2.116352 4.136479 4.154547 3.431302 3.427312 5.448301 2.679857 6.068963 6.206387 7.258856 6.392232 7.410364 1.105230 8.321791 7.662581 8.100610 9.490158 8.796611 3.123504 4.336948 4.195409 3.624713 2.424023 3.652961 5.703552 6.862940 6.896914 7.869866 6.350185 8.044771 1.800073 1.785923 0.000000 10.218405 9.853574 4.173817 7.338439 4.924539 6.224186 4.801297 7.405809 6.411901 6.233373 5.246099 2.794339 2.182066 7.656346 5.602456 7.748341 1.109515 7.893654 6.981450 2.181153 9.308894 4.852103 4.064383 7.776110 8.294205 6.586027 6.369735 2.583219 3.112740 2.540177 3.098950 8.578698 5.048063 7.163345 8.749245 7.969138 0.000000 9.558398 8.827590 4.161883 8.031284 5.306616 6.417539 5.658776 7.799514 6.199714 7.151361 4.833551 2.792923 2.180966 7.243868 4.732871 8.413818 1.109370 7.164161 6.030538 2.180523 8.477621 5.755143 5.141253 8.189908 8.568461 7.699654 7.285126 3.139441 2.562185 3.098614 2.539111 8.270648 3.922984 7.710030 9.305115 8.823447 1.775650 0.000000 4.042430 2.545210 4.703496 7.806843 5.685944 5.346931 7.154554 6.604746 3.930461 8.032869 3.419708 5.297675 5.694528 3.451181 2.178789 8.161408 6.703057 2.172831 1.094571 7.478518 2.650336 7.542610 7.517966 6.909360 6.649932 9.066480 8.119942 6.305031 4.878456 6.355798 4.924711 4.338071 2.520189 7.530258 8.371789 9.158343 7.527566 6.364340 0.000000 11.349549 10.668450 6.023463 9.394167 6.903520 8.045835 6.957187 9.269045 8.000378 8.259181 6.778193 4.763088 3.532852 9.058832 6.778116 10.006678 2.201900 9.050093 7.995733 1.105029 10.324789 7.215930 6.115549 9.434108 10.189510 8.679433 8.141738 4.936163 4.918460 3.822183 3.821138 10.017265 6.053335 9.487477 10.979173 10.290581 2.525767 2.525838 8.306156 0.000000 9.917576 9.195988 5.256704 8.803546 6.218833 7.151282 6.591757 8.420890 6.905404 7.816927 5.729394 4.272611 2.835306 7.808169 5.596518 9.556314 2.197824 7.700366 6.674800 1.105808 8.890774 7.057217 5.862631 8.480604 9.300400 8.433797 7.580203 4.812859 4.464123 3.168487 2.619012 8.758045 4.944844 9.078806 10.438290 10.007031 3.107384 2.545642 6.946806 1.786572 0.000000 10.557742 10.189409 5.266165 8.172569 5.894175 6.976908 5.867964 8.055054 7.097073 6.981845 6.083065 4.273920 2.835883 8.193717 6.352511 8.972789 2.198457 8.386316 7.548996 1.106033 9.690141 6.338677 4.939840 8.078611 9.046525 7.425055 6.699429 4.468764 4.803781 2.620774 3.166665 9.050380 5.882108 8.617136 9.943259 9.258551 2.547884 3.107430 8.031148 1.786669 1.785249 0.000000 0.994521 2.359117 7.294082 8.075915 7.445526 6.295475 8.842188 6.637488 5.175342 8.944613 5.978507 8.517344 9.056301 3.764105 5.695456 8.460027 10.421609 3.254731 4.439565 11.171092 1.960297 9.369575 9.521385 6.645049 6.104506 9.982312 8.915818 9.342139 8.484168 9.290201 8.397543 3.370511 6.608426 8.263492 8.121401 9.561911 11.118538 10.382828 4.560989 12.162847 10.688122 11.407124 0.000000 0.3152330 0.2090063 0.1324016 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= 244 244 244 244 244 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12596 LenP2D= 39751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.77D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.341638598423 -919.385684732615 -0.044046134192 -919.649421468767 -0.263736736152 -919.604222749514 0.045198719253 -919.752023252013 -0.147800502499 -919.759978619003 -0.007955366990 -919.761418136905 -0.001439517901 -919.761796045417 -0.000377908512 -919.761805952953 -0.000009907536 -919.761841319896 -0.000035366944 -919.761844692592 -0.000003372696 -919.761842749897 0.000001942695 -919.761845646198 -0.000002896301 -919.761845694583 -0.000000048385 -919.761845697960 -0.000000003377 -919.761845698007 -0.000000000047 -919.761845698027 -0.000000000020 -919.761845698043 -0.000000000015 -919.761845698 18 9.157559925130e+02 -5.450403677984e+03 1.960646014130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. -2.15860917e+00 1.85782460e-02 3.46536693e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001674090 -0.030541089 -0.009418388 0.035028092 0.062348995 0.013564731 0.003283539 -0.001640347 0.001337170 -0.000550182 0.003183456 0.011566828 0.007833697 0.007809875 0.001782876 0.000210527 0.004420483 0.002856365 -0.008234720 0.002356244 0.006282350 0.000361112 -0.013131773 -0.013908199 -0.011370186 0.004361751 0.002381627 -0.000169995 -0.008346112 -0.011738779 -0.005548316 -0.003355910 0.001802450 0.004461539 -0.003873934 0.001969344 0.000006192 0.001399558 0.000768030 -0.001225483 -0.013113274 -0.003855098 -0.018261905 -0.002544149 0.001964435 0.001178444 -0.006708769 -0.008945427 -0.000697762 0.000664753 0.001142035 0.007246642 0.010995953 0.002403137 0.016284372 0.005568926 -0.000858652 -0.004079213 0.005188830 -0.001171917 -0.024101732 -0.040204946 -0.008517365 -0.001224458 -0.000546995 0.000706970 -0.001348198 -0.000637532 -0.000739891 0.001016537 -0.000557384 0.003325685 -0.004319848 -0.000635428 -0.000691975 0.002839291 0.000983130 -0.000139246 0.000566884 0.000585269 0.003588340 0.003787225 0.001602956 -0.003007348 -0.001472348 -0.003162975 -0.003948390 -0.001353346 -0.001350566 0.001502084 0.000112100 0.000237502 0.002282217 0.001998544 0.000995974 -0.000110109 -0.001728284 0.006308744 0.002277365 0.000855111 0.006633221 0.005873406 0.001682448 -0.000293353 0.000533407 -0.003144116 -0.000684365 -0.000237523 -0.000366499 -0.001275803 0.000151474 0.001069300 0.000042601 0.000356564 0.001089869 0.000016393 -0.000160444 -0.004375341 0.004281531 0.001082703 0.005304720 0.002492526 -0.001881257 -0.002328242 -0.004614703 -0.003890779 -0.001990102 0.004740737 0.001719196 0.062348995 0.009415668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.770777064339 -919.770852819479 -0.000075755141 -919.770851645396 0.000001174083 -919.770853515112 -0.000001869716 -919.770853577901 -0.000000062789 -919.770853644670 -0.000000066770 -919.770853647100 -0.000000002429 -919.770853647257 -0.000000000157 -919.770853647291 -0.000000000034 -919.770853647284 0.000000000007 -919.770853647 10 9.151808907512e+02 -5.426261623436e+03 1.948902632291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 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 -18.793862 -18.747301 -14.049618 -13.990360 -10.020513 -9.950371 -9.940182 -9.937471 -9.927851 -9.924257 -9.914662 -9.912862 -9.910306 -9.909033 -9.907476 -9.907369 -9.906834 -9.906801 -9.903633 -9.896459 -9.891925 -0.997266 -0.915516 -0.908754 -0.843001 -0.777159 -0.748752 -0.719749 -0.709289 -0.688576 -0.665008 -0.658964 -0.631380 -0.609469 -0.587993 -0.574482 -0.548631 -0.535900 -0.530656 -0.515902 -0.490442 -0.464870 -0.461400 -0.440694 -0.432619 -0.425498 -0.413964 -0.406011 -0.401354 -0.398258 -0.390683 -0.382157 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15.954533 15.957755 15.953069 15.952364 15.958869 15.954874 15.952279 15.957658 2.499947 2.846858 1.799259 1.701511 1.537009 1.482994 1.522780 1.500099 1.595846 1.531085 1.623722 1.508974 1.487602 1.640915 1.626616 1.619398 1.292207 1.441613 1.606660 1.333417 1.334557 1.603599 1.216280 0.955464 1.241268 1.131913 1.346585 1.823713 1.163091 1.348147 1.442231 1.579246 1.310218 1.210221 1.279357 1.281663 1.287523 1.386807 1.220522 1.454916 1.208282 1.682781 1.498850 1.324528 1.293660 1.438337 1.215571 1.211268 1.353135 1.346692 2.334354 1.195524 2.462576 1.457628 1.396798 1.777954 1.872323 1.521929 1.722344 1.840008 1.554416 1.130925 1.177636 1.062616 1.279299 1.441417 1.194228 1.125926 1.205831 1.256891 1.329369 1.703993 1.284769 1.140147 1.453163 1.272885 1.252918 1.198549 1.457748 1.750479 1.199663 1.281529 1.262917 1.290074 1.314557 1.120857 1.465596 1.651785 1.530829 1.428696 1.370491 1.308651 1.632090 1.406759 1.324165 1.488405 1.604425 1.802993 1.669923 1.595545 1.526272 1.226231 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57.412043 57.412391 57.406501 57.391317 57.404655 57.413080 57.403421 57.394406 57.389471 57.411029 57.373705 57.387171 57.396649 57.402618 57.388282 57.392175 80.072077 80.071861 105.853390 105.841149 9.151808907512D+02 PT3307S 2017-11-29T12:03:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.458307 -0.236887 -0.218921 -0.054845 0.222014 0.091839 -0.513229 -0.523218 0.193552 -0.446257 0.210299 -0.431186 -0.357934 -0.527519 -0.349768 -0.642063 -0.340832 0.263219 -0.388378 -0.705288 0.072510 0.235064 0.223528 0.237197 0.220756 0.222452 0.231906 0.220341 0.221702 0.209257 0.224855 0.284797 0.243114 0.213711 0.229607 0.224845 0.197019 0.198806 0.265308 0.222711 0.219315 0.216327 0.378578 0.00000 -9.95037 -9.94018 -9.93747 -9.92785 -9.92426 -9.91466 -9.91286 -9.91031 -9.90903 -9.90748 -9.90737 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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 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 -18.79386 -18.74730 -14.04962 -13.99036 -10.02051 -9.95037 -9.94018 -9.93747 -9.92785 -9.92426 -9.91466 -9.91286 -9.91031 -9.90903 -9.90748 -9.90737 -9.90683 -9.90680 -9.90363 -9.89646 -9.89193 -0.99727 -0.91552 -0.90875 -0.84300 -0.77716 -0.74875 -0.71975 -0.70929 -0.68858 -0.66501 -0.65896 -0.63138 -0.60947 -0.58799 -0.57448 -0.54863 -0.53590 -0.53066 -0.51590 -0.49044 -0.46487 -0.46140 -0.44069 -0.43262 -0.42550 -0.41396 -0.40601 -0.40135 -0.39826 -0.39068 -0.38216 -0.38158 -0.37843 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13236 0.85938 0.95182 0.89529 1.04817 1.14470 1.25111 0.27493 0.38999 0.50239 1.13253 0.85917 0.97393 0.85773 1.20800 1.11632 1.05136 0.36051 0.31517 0.39086 1.15916 0.83100 0.81921 0.74331 0.97309 0.98348 1.13327 0.07557 0.11733 0.38253 1.15940 0.83092 0.83520 0.70698 0.88686 1.12150 1.00015 0.05621 0.32802 0.12661 1.17435 0.81395 0.75280 0.34127 0.94009 0.80018 0.83225 -0.03755 -0.02837 0.19202 1.17425 0.81381 0.73756 0.43744 0.89102 0.89791 0.83830 -0.02725 -0.05526 0.21255 1.17423 0.81420 0.71948 0.64715 0.88398 0.88372 0.91785 0.16089 0.11748 0.19309 1.17429 0.81414 0.72700 0.68184 0.84693 0.86137 0.93909 0.13298 0.12370 0.21215 1.17428 0.81376 0.74480 0.47515 0.92920 0.88550 0.81863 -0.10745 -0.11762 0.19328 1.17435 0.81418 0.73002 0.64517 0.84766 0.85323 0.91922 0.12985 0.12827 0.20258 1.17431 0.81384 0.75904 0.34120 0.81974 0.94612 0.83082 -0.00129 -0.07632 0.17677 1.17430 0.81421 0.73127 0.66856 0.86491 0.86656 0.90979 0.14700 0.11094 0.13963 1.17431 0.81423 0.72666 0.60930 0.90012 0.88428 0.87204 0.14890 0.11482 0.11114 1.17436 0.81388 0.74715 0.61676 0.92412 0.92744 0.76293 0.11068 0.21937 0.22613 1.17431 0.81409 0.74464 0.53503 0.92044 0.91141 0.80730 0.04374 0.13867 0.25835 1.17429 0.81434 0.73337 0.68503 0.94743 0.92099 0.80855 0.24154 0.19937 0.10555 1.17430 0.81431 0.72359 0.61005 0.88873 0.88031 0.88347 0.13497 0.10418 0.12250 1.17430 0.81400 0.75002 0.43464 0.87554 0.91714 0.83342 -0.07228 -0.20447 0.20607 1.17438 0.81402 0.75018 0.58536 0.92065 0.91955 0.76631 0.09009 0.14038 0.21925 1.17426 0.81437 0.72467 0.68780 0.91561 0.90233 0.88349 0.22220 0.19934 0.16866 1.17465 0.81379 0.80348 0.26596 0.92162 0.78489 0.73057 0.15341 0.10662 0.17658 0.51122 0.25412 0.51029 0.26812 0.51312 0.24815 0.51376 0.26440 0.51616 0.25961 0.51533 0.25141 0.51505 0.26278 0.51350 0.26517 0.51279 0.28314 0.51270 0.26611 0.51175 0.20844 0.51570 0.24610 0.51099 0.28330 0.51328 0.25935 0.51349 0.26352 0.51383 0.29140 0.51359 0.28974 0.51072 0.22201 0.51101 0.26913 0.51050 0.27345 0.51066 0.27639 0.47384 0.14673 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.450143 -0.265582 -0.217944 -0.051867 0.219014 0.079672 -0.512065 -0.513487 0.190469 -0.444552 0.215763 -0.427176 -0.355785 -0.522820 -0.347969 -0.630472 -0.336400 0.271625 -0.380155 -0.692716 0.068435 0.234657 0.221590 0.238736 0.221838 0.224232 0.233262 0.222167 0.221327 0.204077 0.221183 0.279816 0.238206 0.205707 0.227366 0.222992 0.194770 0.196667 0.267272 0.219854 0.216051 0.212949 0.379435 0.00000 -2.23136407e+00 -8.87218801e-02 2.99515209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6716 -0.2255 0.7613 5.7269 -123.6084 -126.3335 -126.1829 -14.5090 -5.1553 -1.0247 1.7665 -0.9586 -0.8080 -14.5090 -5.1553 -1.0247 11.7765 30.7046 -2.5836 -8.7840 -71.6614 -17.9518 15.3802 -3.0502 27.0139 4.7518 -5714.3676 -4366.9490 -445.5334 -316.5999 -144.9244 -29.9248 -40.0393 12.9558 51.5990 -1799.9025 -1056.8268 -784.6739 13.5214 -28.7049 31.9624 0 -919.7708536 5.188E-9 1.584E-4 1.313384,-0.7126667,-0.6007173,-10.7870922,-3.8328496,-0.7618473 C01 [X(C17H22N2O2)] -2.2313641 -0.0887219 0.2995152 @ 0.000030158 -0.000090300 0.000264995 -0.000344638 -0.000418475 0.000324335 -0.000001963 0.000160970 -0.000344467 0.000071462 -0.000031651 -0.000172946 0.000020892 -0.000147455 0.000364664 -0.000106919 -0.000001528 -0.000137103 0.000153793 -0.000082596 -0.000013161 0.000050015 0.000171170 -0.000029172 -0.000028551 -0.000055232 -0.000090962 -0.000121674 0.000155029 0.000078610 -0.000089471 -0.000083820 0.000220700 -0.000029141 0.000103178 -0.000124052 -0.000067016 0.000016212 0.000145171 0.000048506 0.000083736 0.000092181 0.000159209 0.000081139 0.000046212 0.000013425 -0.000000276 0.000172695 -0.000001669 0.000028708 -0.000118816 -0.000156778 -0.000265027 0.000214599 -0.000060277 -0.000034211 0.000062339 0.000060430 -0.000103655 0.000099510 0.000617019 0.000775696 -0.000912276 -0.000086951 -0.000013180 0.000024724 -0.000003646 0.000009956 0.000007449 0.000066074 -0.000046114 -0.000003515 -0.000006713 -0.000035706 -0.000020645 -0.000041684 -0.000015970 -0.000038807 -0.000015925 -0.000033900 0.000043499 0.000025112 -0.000022104 -0.000012550 0.000022558 -0.000043682 -0.000013779 -0.000003135 -0.000013914 -0.000036795 0.000026399 0.000014588 -0.000026937 -0.000021120 -0.000053728 0.000002163 -0.000072745 0.000023391 -0.000001089 0.000006981 0.000027496 -0.000007877 0.000006846 -0.000023976 0.000003796 -0.000023032 -0.000035183 0.000003898 -0.000011717 -0.000011938 0.000015111 0.000018739 0.000004352 0.000009411 0.000006670 0.000033590 -0.000018607 -0.000033766 0.000036029 0.000004772 0.000036572 0.000040799 -0.000034334 -0.000029326 -0.000029822 -0.000048989 -0.000083001 -0.000072597 0.000006044 264.1940999999998 AuxInfo=1/0/N:20,16,17,13,19,15,7,12,10,14,8,18,9,6,11,5,21,4,3,1,2/CRV:5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:43OO1NNC3C3CCC3CC3CCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s6;s4s7;s3s9;s3;s12;s9;s11;s4;s13;s14;s15s18;s17;s1s2s18;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000218278 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:20,16,17,13,19,15,7,12,10,14,8,18,9,6,11,5,21,4,3,1,2/CRV:5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:43OO1NNC3C3CCC3CC3CCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s6;s4s7;s3s9;s3;s12;s9;s11;s4;s13;s14;s15s18;s17;s1s2s18;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17735.inp" -scrdir="/scratch/" chk=000218278-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 000218278 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000934 0.000179 0.061131 0.018076 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.733859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.4072932716 254 592 254 77 77 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 0 264.1940999999998 AuxInfo=1/0/N:20,16,17,13,19,15,7,12,10,14,8,18,9,6,11,5,21,4,3,1,2/CRV:5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:43OO1NNC3C3CCC3CC3CCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s6;s4s7;s3s9;s3;s12;s9;s11;s4;s13;s14;s15s18;s17;s1s2s18;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319662 0.000000 6.335201 6.495444 0.000000 7.132146 8.511943 4.230824 0.000000 6.452970 7.088141 1.416010 2.839458 0.000000 5.302853 6.277760 2.297194 2.493804 1.394145 0.000000 7.847726 8.586461 2.594636 2.565960 1.503812 2.570239 0.000000 5.690334 7.117969 3.742713 1.490983 2.542501 1.519007 3.049831 0.000000 4.187510 4.879942 2.299349 3.892629 2.287929 1.448198 3.747703 2.703393 0.000000 7.969475 9.091135 3.853108 1.481447 2.487786 2.824831 1.570627 2.451351 4.249392 0.000000 5.044607 5.098302 1.397381 4.728677 2.281524 2.325834 3.735155 3.824148 1.447106 4.708688 0.000000 7.592064 7.430983 1.471024 5.332657 2.573112 3.718060 3.154220 5.086355 3.726667 4.652439 2.549444 0.000000 8.162978 7.876539 2.523428 6.151107 3.467337 4.541296 3.907821 5.848012 4.505138 5.265299 3.354627 1.547946 0.000000 2.775282 3.705789 3.625484 4.816828 3.685665 2.632469 5.112098 3.432816 1.412303 5.422771 2.465999 4.977156 5.662713 0.000000 4.881068 4.301370 2.550067 6.119236 3.671174 3.679567 5.079124 5.131790 2.503515 6.117677 1.414945 3.164810 3.741380 2.885980 0.000000 7.540621 8.875163 4.675041 1.479236 3.439222 3.210834 3.122472 2.484203 4.441884 2.478707 5.182418 5.686140 6.775552 5.315382 6.506499 0.000000 9.556781 9.052831 3.886508 7.448951 4.836305 6.008656 5.023122 7.294634 5.980652 6.442980 4.737574 2.566901 1.545207 7.118667 4.903077 7.962342 0.000000 2.411556 2.445511 4.181010 6.169728 4.652177 3.851699 6.146177 4.823764 2.436680 6.667473 2.803476 5.299524 5.884030 1.416343 2.469645 6.595364 7.217490 0.000000 3.722165 2.898173 3.762559 6.714214 4.642366 4.252983 6.127904 5.518591 2.836856 6.954973 2.413348 4.552744 5.061581 2.478969 1.403515 7.101509 6.231537 1.432553 0.000000 10.345519 9.769748 5.092237 8.459039 5.952315 7.040144 6.098106 8.259613 6.988148 7.365494 5.816547 3.947592 2.569493 8.040076 5.886189 9.144444 1.543978 8.080443 7.096822 0.000000 1.411793 1.258896 5.659196 7.306298 6.074014 5.147240 7.551979 5.895700 3.806191 7.946405 4.280342 6.757175 7.284183 2.526751 3.792019 7.701774 8.582804 1.478303 2.488207 9.367186 0.000000 8.381270 9.052768 2.996179 2.981423 2.163476 3.222050 1.110179 3.680365 4.311374 2.212514 4.185009 3.321072 4.333382 5.662652 5.455085 2.999932 5.239964 6.640868 6.549314 6.466616 8.049499 0.000000 8.531404 9.120054 2.889896 3.483376 2.178870 3.370905 1.108620 3.931524 4.400802 2.199422 4.154312 3.025769 3.388088 5.783426 5.390765 4.162594 4.354886 6.712520 6.543483 5.284007 8.145219 1.779724 0.000000 5.735215 7.267849 4.296622 2.117781 3.154645 2.170325 3.604527 1.109638 3.153344 2.801017 4.306174 5.611303 6.115834 3.700890 5.550072 3.384987 7.596922 5.073051 5.847306 8.386554 6.043271 4.424938 4.274507 0.000000 5.205474 6.840379 4.420021 2.119295 3.370052 2.178690 3.980254 1.106171 2.969496 3.392984 4.257503 5.822045 6.706926 3.315699 5.436934 2.589106 8.158298 4.710517 5.601358 9.183065 5.596353 4.431405 4.942346 1.776551 0.000000 9.012268 10.160915 4.734725 2.114308 3.435211 3.884202 2.202024 3.400313 5.310460 1.105342 5.703978 5.339137 5.944683 6.487464 7.104613 2.697405 6.957798 7.734735 7.994496 7.867528 9.013799 2.451199 2.611954 3.736490 4.217078 0.000000 7.957519 9.109238 4.140044 2.099907 2.859497 3.064007 2.191334 2.647329 4.398232 1.106821 4.900128 4.942680 5.254602 5.494916 6.270061 3.404825 6.480009 6.730399 7.054208 7.200813 7.967660 3.095009 2.425075 2.541628 3.687697 1.786810 0.000000 8.393919 8.378953 2.099612 5.150852 2.710083 4.032707 2.761873 5.218153 4.366115 4.331145 3.389200 1.105448 2.185597 5.702105 4.161643 5.359725 2.811737 6.176251 5.527934 4.248268 7.646100 2.647447 2.567105 5.824259 5.986063 4.820620 4.770046 0.000000 7.608227 7.170411 2.102706 6.121918 3.379987 4.355610 4.090620 5.792949 4.080870 5.592448 2.738360 1.106948 2.187009 5.167892 2.911758 6.303556 2.794489 5.241846 4.290047 4.236462 6.638183 4.082456 4.074812 6.397595 6.390621 6.273094 5.960410 1.776487 0.000000 8.372214 8.341518 2.774916 5.685214 3.284528 4.366048 3.466953 5.484704 4.599001 4.649626 3.725064 2.180129 1.108140 5.812052 4.380251 6.480258 2.184921 6.237620 5.623315 2.806609 7.639513 4.079553 2.751575 5.617371 6.450266 5.290392 4.479668 2.527992 3.097236 0.000000 7.554391 7.101951 2.759029 6.556730 3.835506 4.639468 4.582723 6.007461 4.300350 5.824214 3.119598 2.179938 1.107490 5.258837 3.195689 7.264389 2.184549 5.286200 4.389183 2.805222 6.603068 5.121903 4.182494 6.179208 6.801124 6.626618 5.708018 3.095209 2.544695 1.775497 0.000000 2.402734 4.001984 4.493407 4.742897 4.268085 2.993992 5.564208 3.294933 2.194109 5.577188 3.473124 5.909505 6.592848 1.093573 3.979128 5.256266 8.083918 2.172452 3.462767 8.976894 2.743417 6.137667 6.311471 3.434054 2.917277 6.612420 5.609239 6.550152 6.174701 6.626436 6.224449 0.000000 5.853118 4.960621 2.895678 6.876738 4.225287 4.522129 5.487403 6.022417 3.502581 6.702010 2.198564 2.970932 3.397458 3.980872 1.094919 7.220131 4.282752 3.462679 2.173485 5.259779 4.661375 5.773811 5.642632 6.457528 6.404150 7.624061 6.871183 3.997912 2.442102 4.249406 2.823914 5.073922 0.000000 7.334038 8.431527 4.065285 2.192728 3.049495 3.015054 2.923219 2.823438 4.061803 2.877624 4.590551 5.000316 6.250121 5.009756 5.841573 1.116570 7.374652 6.157449 6.507204 8.664379 7.326479 2.557752 4.005634 3.876581 2.921299 3.204618 3.882949 4.663417 5.483508 6.122652 6.755643 5.133823 6.480540 0.000000 7.261508 8.784463 5.409243 2.117515 4.232520 3.686406 4.147438 2.737688 4.748008 3.416008 5.683791 6.537333 7.658132 5.358161 6.933868 1.104579 8.902467 6.651369 7.335087 10.090594 7.594255 4.066625 5.203917 3.580812 2.386848 3.659475 4.199339 6.304653 7.077829 7.401077 8.052177 5.104273 7.737941 1.793575 0.000000 8.644135 9.963179 5.381141 2.116352 4.136479 4.154546 3.431301 3.427312 5.448301 2.679857 6.068963 6.206387 7.258855 6.392231 7.410364 1.105230 8.321790 7.662580 8.100610 9.490158 8.796610 3.123504 4.336948 4.195408 3.624712 2.424023 3.652961 5.703552 6.862939 6.896914 7.869866 6.350184 8.044771 1.800074 1.785923 0.000000 10.218405 9.853574 4.173818 7.338439 4.924540 6.224186 4.801297 7.405809 6.411901 6.233373 5.246099 2.794339 2.182067 7.656346 5.602457 7.748341 1.109514 7.893654 6.981450 2.181153 9.308894 4.852104 4.064383 7.776111 8.294206 6.586027 6.369736 2.583219 3.112741 2.540177 3.098950 8.578698 5.048064 7.163346 8.749246 7.969138 0.000000 9.558398 8.827590 4.161883 8.031284 5.306617 6.417539 5.658776 7.799514 6.199714 7.151361 4.833550 2.792923 2.180966 7.243869 4.732872 8.413818 1.109370 7.164162 6.030537 2.180522 8.477621 5.755143 5.141253 8.189909 8.568462 7.699654 7.285127 3.139441 2.562185 3.098614 2.539111 8.270649 3.922984 7.710031 9.305116 8.823447 1.775650 0.000000 4.042430 2.545211 4.703495 7.806843 5.685943 5.346931 7.154554 6.604746 3.930460 8.032868 3.419708 5.297675 5.694527 3.451182 2.178789 8.161408 6.703057 2.172831 1.094571 7.478518 2.650336 7.542609 7.517966 6.909360 6.649932 9.066480 8.119942 6.305031 4.878456 6.355798 4.924710 4.338072 2.520189 7.530257 8.371789 9.158343 7.527566 6.364340 0.000000 11.349549 10.668450 6.023463 9.394167 6.903520 8.045835 6.957187 9.269045 8.000377 8.259180 6.778192 4.763087 3.532853 9.058832 6.778116 10.006677 2.201900 9.050093 7.995733 1.105028 10.324788 7.215930 6.115549 9.434108 10.189510 8.679433 8.141738 4.936163 4.918460 3.822183 3.821138 10.017265 6.053335 9.487477 10.979173 10.290581 2.525767 2.525838 8.306156 0.000000 9.917576 9.195989 5.256704 8.803546 6.218833 7.151282 6.591757 8.420890 6.905404 7.816927 5.729394 4.272611 2.835307 7.808170 5.596519 9.556314 2.197825 7.700367 6.674800 1.105807 8.890774 7.057217 5.862630 8.480604 9.300401 8.433798 7.580203 4.812859 4.464123 3.168487 2.619013 8.758046 4.944845 9.078807 10.438290 10.007031 3.107384 2.545642 6.946807 1.786572 0.000000 10.557742 10.189408 5.266166 8.172568 5.894175 6.976908 5.867964 8.055053 7.097072 6.981844 6.083064 4.273919 2.835884 8.193716 6.352510 8.972788 2.198458 8.386316 7.548996 1.106034 9.690140 6.338677 4.939839 8.078611 9.046525 7.425055 6.699428 4.468764 4.803780 2.620773 3.166665 9.050379 5.882108 8.617136 9.943258 9.258551 2.547884 3.107430 8.031147 1.786669 1.785249 0.000000 0.994521 2.359117 7.294081 8.075915 7.445526 6.295476 8.842189 6.637488 5.175343 8.944613 5.978508 8.517344 9.056300 3.764105 5.695456 8.460027 10.421609 3.254731 4.439566 11.171092 1.960297 9.369575 9.521385 6.645049 6.104506 9.982312 8.915818 9.342140 8.484169 9.290201 8.397543 3.370512 6.608426 8.263492 8.121401 9.561911 11.118539 10.382829 4.560990 12.162847 10.688122 11.407124 0.000000 C17H22N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:20,16,17,13,19,15,7,12,10,14,8,18,9,6,11,5,21,4,3,1,2/CRV:5.3,6.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:43OO1NNC3C3CCC3CC3CCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s6;s4s7;s3s9;s3;s12;s9;s11;s4;s13;s14;s15s18;s17;s1s2s18;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3152330 0.2090063 0.1324016 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12596 LenP2D= 39751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.77D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.362763864104 -919.369710793619 -0.006946929515 -919.625349179379 -0.255638385760 -919.489011232096 0.136337947284 -919.748554464378 -0.259543232282 -919.767110279829 -0.018555815452 -919.770071696296 -0.002961416467 -919.770656086570 -0.000584390274 -919.770668881255 -0.000012794686 -919.770671185028 -0.000002303773 -919.770851520609 -0.000180335581 -919.770855536040 -0.000004015430 -919.770854831016 0.000000705023 -919.770855674908 -0.000000843892 -919.770855693437 -0.000000018528 -919.770855694660 -0.000000001224 -919.770855694792 -0.000000000131 -919.770855694807 -0.000000000015 -919.770855694860 -0.000000000053 -919.770855695 19 9.151810304280e+02 -5.426262188230e+03 1.948903008836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 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= 402652496 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= 760000000 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= 1.36D-14 1.00D-09 XBig12= 6.44D+02 1.66D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.19D+02 3.22D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.15D+00 1.38D-01. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.86D-04 2.52D-03. 77 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 7.22D-08 3.02D-05. 9 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 5.87D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.09D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 604 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.698 21.318 224.972 8.904 -13.502 128.032 527.636 58.820 404.466 30.173 -49.671 220.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5616.800S 2017-11-29T12:26:50.000+01:00 -18.79386 -18.74730 -14.04960 -13.99037 -10.02051 -9.95036 -9.94017 -9.93746 -9.92785 -9.92426 -9.91465 -9.91286 -9.91031 -9.90903 -9.90748 -9.90737 -9.90683 -9.90681 -9.90363 -9.89645 -9.89193 -0.99726 -0.91551 -0.90874 -0.84301 -0.77716 -0.74875 -0.71975 -0.70929 -0.68857 -0.66501 -0.65896 -0.63138 -0.60947 -0.58799 -0.57448 -0.54863 -0.53590 -0.53065 -0.51589 -0.49044 -0.46487 -0.46140 -0.44069 -0.43262 -0.42549 -0.41396 -0.40601 -0.40135 -0.39825 -0.39068 -0.38215 -0.38158 -0.37843 -0.37196 -0.36699 -0.35942 -0.35390 -0.34960 -0.34202 -0.33537 -0.33007 -0.32328 -0.31928 -0.31653 -0.31203 -0.30657 -0.30506 -0.29487 -0.29402 -0.28155 -0.25838 -0.24468 -0.21807 -0.20161 -0.17825 -0.16192 -0.06942 -0.04233 0.01640 0.03626 0.05211 0.05805 0.06846 0.07414 0.08402 0.08655 0.09601 0.10144 0.10819 0.11217 0.12041 0.12731 0.13171 0.13223 0.13722 0.14228 0.14497 0.15030 0.15044 0.15933 0.16278 0.16545 0.16865 0.16995 0.17411 0.17816 0.17944 0.18629 0.18943 0.19637 0.20037 0.20997 0.21339 0.21944 0.22366 0.23254 0.23494 0.24682 0.25229 0.25469 0.26257 0.26329 0.26991 0.27542 0.28003 0.28089 0.29109 0.29679 0.30719 0.30807 0.31318 0.31465 0.32697 0.33044 0.33650 0.34542 0.35279 0.35773 0.36290 0.36494 0.36896 0.37789 0.38389 0.39010 0.39166 0.39526 0.40682 0.41073 0.41832 0.42206 0.42624 0.43299 0.44336 0.44989 0.46049 0.46393 0.46790 0.47999 0.48920 0.50189 0.50740 0.51343 0.51864 0.54515 0.56148 0.56513 0.57815 0.59350 0.60073 0.60395 0.62591 0.63878 0.64702 0.66613 0.67488 0.69721 0.71647 0.72663 0.74831 0.76262 0.78186 0.79926 0.80937 0.81327 0.83079 0.83875 0.85638 0.86270 0.88204 0.89889 0.91070 0.92183 0.94447 0.95659 0.96728 0.97513 0.98229 0.99119 0.99799 1.01038 1.03217 1.04226 1.06568 1.06903 1.07195 1.08393 1.08946 1.09669 1.10709 1.10999 1.12614 1.13189 1.14629 1.15820 1.16245 1.16951 1.18139 1.19073 1.22308 1.25697 1.28068 1.29270 1.30895 1.34504 1.37861 1.41666 1.45601 1.47131 1.49088 1.59380 1.60273 1.74296 22.30439 22.47522 22.49569 22.52264 22.55023 22.57645 22.58795 22.60994 22.62420 22.63033 22.63690 22.65413 22.67882 22.68400 22.74406 22.78070 22.84498 31.52263 31.55777 41.47776 41.56211 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.450146 -0.265582 -0.217954 -0.051893 0.219459 0.079467 -0.511920 -0.513461 0.190398 -0.444766 0.215884 -0.427028 -0.355983 -0.522870 -0.348016 -0.630494 -0.336423 0.271581 -0.380183 -0.692737 0.068437 0.234586 0.221545 0.238715 0.221845 0.224262 0.233299 0.222151 0.221291 0.204125 0.221191 0.279840 0.238185 0.205713 0.227384 0.223002 0.194776 0.196688 0.267292 0.219869 0.216071 0.212960 0.379438 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 O O N N C C C C C C C C C C C C C C C C C -0.070708 -0.265582 -0.217954 -0.051893 0.219459 0.079467 -0.055788 -0.052901 0.190398 0.012795 0.215884 0.016413 0.069334 -0.243031 -0.109831 0.025606 0.055041 0.271581 -0.112892 -0.043837 0.068437 0.00000 2.22095480e+00 2.65031338e-01 2.72292958e-01 2.88698033e+02 2.13182721e+01 2.24971504e+02 8.90420102e+00 -1.35020833e+01 1.28032424e+02 -10.2732 -6.0425 -0.0007 -0.0002 0.0006 7.8217 26.0869 34.2599 50.8913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9369 34.1677 50.8854 65.4084 68.9149 78.8577 108.3081 108.7387 129.3940 163.0762 188.1356 206.4564 213.6690 221.1371 231.7046 251.5377 273.8672 309.8526 324.0328 350.9814 383.5479 396.9535 423.7004 434.0980 439.8882 460.7177 510.3835 550.3579 553.1265 576.0335 594.5149 607.9936 638.5128 666.3274 699.3371 720.1110 725.7428 736.8930 764.0268 768.8409 784.3154 826.2221 835.5268 869.3169 902.6298 914.8086 924.9365 938.7019 954.1984 965.9545 992.9232 1000.9262 1006.6842 1017.4336 1026.9749 1040.8272 1070.9102 1110.8842 1113.0376 1120.0630 1125.9656 1138.7951 1151.9932 1161.6004 1182.4850 1189.5424 1212.7332 1245.4104 1265.9336 1267.7483 1278.9475 1284.3144 1287.7318 1291.7681 1313.7634 1330.2733 1340.8056 1343.8517 1345.4758 1356.6485 1378.1998 1394.6601 1410.2739 1416.3475 1429.1024 1448.4461 1456.0793 1461.2445 1462.1843 1464.0786 1469.7749 1473.0868 1479.2029 1481.9632 1486.9874 1490.8102 1492.8655 1573.8611 1583.5693 1622.7748 1635.3670 2885.0714 2953.9575 2956.9415 2963.9499 2977.7618 2981.4628 2987.7222 2996.7645 3006.4027 3007.7012 3019.0115 3027.7030 3035.0822 3057.9465 3061.9506 3074.8965 3075.4418 3078.0886 3138.1436 3164.9385 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0.2424 0.2994 0.3150 0.2206 0.1865 0.3207 0.3229 0.3882 0.7247 0.7380 0.4190 0.4854 0.7730 0.7935 0.4793 1.1326 1.2729 1.3678 0.8915 1.2516 0.3843 1.0422 1.3175 0.5230 0.6252 1.1036 1.1124 0.8414 1.1239 0.7679 0.7549 1.0148 0.7342 2.4143 2.0074 1.5828 1.5576 1.6615 1.9195 1.7101 1.3589 1.6575 1.0051 1.3006 1.2893 1.1014 1.1062 1.1335 2.4417 1.3863 1.4699 1.4354 1.3858 1.2793 1.5713 1.1254 1.2387 1.9863 1.8537 1.6824 1.5123 1.5007 1.7637 3.2504 1.3902 4.2568 6.9127 1.4181 1.3664 1.3835 2.1209 1.3367 1.9375 1.4844 1.5029 1.3434 1.7077 2.7956 1.3943 1.6022 9.9593 10.5526 11.5412 13.1002 5.1660 5.4559 5.4886 5.4818 5.4158 5.5489 5.6080 5.6090 5.8547 5.8172 5.7807 5.9230 5.9795 6.0892 6.1010 6.1325 6.1351 6.1379 6.3165 6.4608 6.4696 7.8134 0.1126 0.0558 0.5678 0.7720 0.1982 0.3166 0.2393 0.1219 0.0956 2.8448 0.8548 3.0901 0.9574 0.1106 0.2953 1.3859 1.3053 0.9457 2.4315 1.8162 1.6166 2.9175 12.3236 2.1689 5.1484 15.9102 20.3357 39.4546 27.6410 24.5127 25.8914 50.8449 7.3379 12.1216 1.3628 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