Gaussian 09 GINC-KIMIK2065 CBGUSER 000232786 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:18,10,17,16,15,13,12,9,8,7,6,11,14,5,4,3,1,2/CRV:1.3,3.3,12.3,13.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s5;s1s4s5;s9;s12;s2s3s4;s13;s15;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s4;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2935.inp" -scrdir="/scratch/" chk=000232786.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 000232786 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 16 16 14 14 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 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 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 1.0078250 1.0078250 0 0 2 2 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 11 14 5 14 30 11 14 35 6 10 11 7 19 20 8 21 22 9 23 24 12 25 26 27 28 29 13 31 32 15 33 34 16 36 37 17 38 39 18 40 41 42 1.2018 1.2071 1.4951 1.4043 1.0082 1.4211 1.4423 1.0157 1.5371 1.5258 1.5677 1.5334 1.1117 1.1085 1.5348 1.1078 1.1088 1.5347 1.1071 1.1077 1.5346 1.1076 1.1073 1.0999 1.0993 1.0967 1.5347 1.1074 1.1071 1.5343 1.1074 1.1072 1.5358 1.1071 1.1077 1.5006 1.109 1.111 1.3316 1.0919 1.0798 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 11 11 14 3 3 3 6 6 10 5 5 5 7 7 19 6 6 6 8 8 21 7 7 7 9 9 23 8 8 8 12 12 25 5 5 5 27 27 28 1 1 4 9 9 9 13 13 31 12 12 12 15 15 33 2 2 3 13 13 13 16 16 36 15 15 15 17 17 38 16 16 18 17 17 41 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 14 30 30 14 35 35 6 10 11 10 11 11 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 4 5 5 13 31 32 31 32 32 15 33 34 33 34 34 3 4 4 16 36 37 36 37 37 17 38 39 38 39 39 18 40 40 41 42 42 113.13 122.4517 123.9575 112.4729 124.9464 122.5722 112.3374 110.4973 101.8008 111.751 110.8477 109.1508 113.8491 108.4939 109.3119 109.4646 109.8222 105.5608 111.0681 110.3362 110.121 109.7508 109.5705 105.8611 111.2218 110.0805 109.957 109.8116 109.7549 105.8762 111.3778 109.8981 109.9735 109.825 109.8634 105.7502 111.1806 112.0124 111.9376 107.0545 107.5098 106.8638 124.3664 129.2667 106.3661 111.3667 109.8948 109.9319 109.8204 109.8635 105.814 111.3689 109.8562 109.9115 109.8807 109.9082 105.7636 127.9545 125.8568 106.1857 111.3963 109.9325 109.9961 109.9799 109.5265 105.8598 111.61 109.7779 110.076 111.0517 108.795 105.3381 123.6949 114.8508 121.4494 123.2094 123.956 112.8346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 30 30 30 5 5 30 30 14 14 35 35 11 11 35 35 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 10 10 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 36 36 36 37 37 37 15 15 38 38 39 39 16 16 40 40 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 5 5 5 5 5 5 14 14 14 14 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 10 11 6 10 11 2 4 2 4 1 5 1 5 2 3 2 3 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 1 4 1 4 1 4 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 12 25 26 12 25 26 12 25 26 13 31 32 13 31 32 13 31 32 15 33 34 15 33 34 15 33 34 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 18 40 18 40 41 42 41 42 116.4853 -117.9712 -2.1289 -56.0069 69.5366 -174.6211 -178.4987 2.1105 -6.1375 174.4717 179.5617 -0.1496 0.6039 -179.1074 179.4271 -1.1655 -1.5866 177.8208 -57.8967 179.9601 65.3183 177.2464 55.1032 -59.5386 55.2487 -66.8945 178.4637 169.4443 49.7145 -70.2962 -64.6818 175.5884 55.5777 58.286 -61.4438 178.5455 -178.3923 1.3 61.936 -118.3717 -61.5693 118.123 178.7095 56.7724 -59.728 -59.6842 178.3788 61.8783 55.773 -66.1641 177.3355 -179.9886 -58.046 58.2249 -57.7112 64.2314 -179.4976 58.1275 -179.9299 -63.659 179.833 -58.2279 57.7933 57.7343 179.6735 -64.3053 -58.2631 63.6761 179.6973 179.9671 58.0434 -58.0292 57.9856 -63.938 179.9894 -57.9296 -179.8533 64.0741 179.9556 -58.0695 57.9079 -58.0777 63.8973 179.8746 57.9123 179.8872 -64.1355 179.9375 -57.8909 58.2965 57.9767 -179.8517 -63.6643 -58.0128 64.1588 -179.6538 -179.8843 -56.3092 59.2028 57.9715 -178.4534 -62.9414 -57.971 65.6042 -178.8839 136.8079 -43.9907 13.9569 -166.8417 -101.5353 77.666 178.9859 -1.0437 -0.1646 179.8058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 9611 LenP2D= 30218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.22D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00271 0.00288 0.00295 0.00307 0.00309 0.00310 0.00313 0.00328 0.00430 0.00451 0.00514 0.01254 0.01279 0.01692 0.02618 0.02965 0.03021 0.03299 0.03416 0.03423 0.03424 0.03444 0.03455 0.03532 0.04075 0.04395 0.04436 0.04720 0.04772 0.04773 0.04776 0.04779 0.04804 0.04852 0.05439 0.05605 0.05763 0.06586 0.07936 0.08244 0.08342 0.08375 0.08411 0.08417 0.08425 0.08675 0.09401 0.12096 0.12203 0.12242 0.12266 0.12273 0.12276 0.12388 0.12734 0.12847 0.14515 0.15776 0.15999 0.16000 0.16007 0.16011 0.16058 0.16315 0.18314 0.21729 0.21876 0.21902 0.21908 0.21910 0.21919 0.21995 0.22076 0.22743 0.23934 0.24880 0.25387 0.26654 0.28763 0.28871 0.28988 0.28999 0.29005 0.29037 0.29094 0.29584 0.30843 0.31880 0.32417 0.32504 0.32687 0.32732 0.32804 0.32837 0.32848 0.32853 0.32868 0.32878 0.32882 0.32894 0.32904 0.32910 0.32911 0.33183 0.33415 0.33719 0.33772 0.34213 0.34643 0.36067 0.36405 0.37091 0.39693 0.43289 0.45092 0.46438 0.59760 0.84482 1.01841 RFO step: Lambda=-1.38364366D-08. 1 2 0.00088819 0.00000065 0.00000050 0.00000011 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 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 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 2.36955 2.36918 2.79983 2.62010 1.92409 2.63858 2.71256 1.92799 2.94366 2.92641 2.94344 2.91623 2.09202 2.09727 2.92047 2.09472 2.09499 2.91988 2.09859 2.09751 2.91988 2.09740 2.09787 2.08508 2.08567 2.08872 2.92013 2.09780 2.09815 2.91946 2.09764 2.09843 2.93398 2.09757 2.09467 2.86140 2.09297 2.10005 2.56457 2.08340 2.07123 2.07398 1.99518 2.16940 2.11811 1.97669 2.17962 2.12686 1.96829 1.95567 1.76293 1.93302 1.92512 1.91168 2.01084 1.86786 1.88308 1.91227 1.91791 1.86598 1.95944 1.91707 1.91063 1.90901 1.90155 1.86359 1.97219 1.90956 1.90920 1.90765 1.90630 1.85528 1.97727 1.90565 1.90791 1.90703 1.90783 1.85410 1.91283 1.93779 1.92662 1.89489 1.89529 1.89560 2.22058 2.20487 1.85773 1.97580 1.90806 1.90788 1.90659 1.90727 1.85431 1.97628 1.90690 1.90781 1.90758 1.90743 1.85384 2.25478 2.19618 1.83222 1.96963 1.90902 1.91577 1.90662 1.90285 1.85650 1.96924 1.91391 1.88888 1.91700 1.90890 1.86265 2.19079 2.01775 2.07461 2.12525 2.12007 2.03786 2.06087 -2.02698 0.00642 -1.11409 1.08125 3.11464 3.13263 -0.00712 0.02332 -3.11643 3.13874 -0.00095 0.00423 -3.13546 -3.13499 0.00484 -0.00024 3.13959 -0.97664 -3.10748 1.17307 3.09904 0.96820 -1.03443 0.97977 -1.15107 3.12949 2.96366 0.87041 -1.23278 -1.10504 3.08489 0.98170 1.02213 -1.07112 3.10887 3.14043 -0.00304 1.05474 -2.08874 -1.07717 2.06254 3.07247 0.94435 -1.09660 -1.10393 3.05114 1.01019 0.94136 -1.18676 3.05548 3.10799 -1.04550 0.98030 -1.04249 1.08720 3.11300 0.98867 3.11836 -1.13903 3.12677 -1.02690 0.99458 0.99601 3.12552 -1.13618 -1.02709 1.10242 3.12390 3.12476 0.99506 -1.02799 0.99602 -1.13368 3.12645 -1.02619 3.12730 1.10425 3.13269 -1.02004 1.00176 -1.01998 1.11048 3.13228 1.00191 3.13237 -1.12902 3.13348 -1.02346 1.00723 1.00340 3.12964 -1.12285 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0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00005 -0.00002 -0.00002 0.00000 0.00005 0.00005 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00023 -0.00027 -0.00034 0.00175 0.00172 0.00164 0.00046 0.00040 -0.00146 -0.00152 -0.00015 0.00010 -0.00007 0.00018 -0.00035 -0.00030 -0.00043 -0.00038 0.00040 0.00033 0.00034 0.00044 0.00037 0.00038 0.00043 0.00036 0.00037 -0.00026 -0.00026 -0.00022 -0.00032 -0.00033 -0.00028 -0.00021 -0.00022 -0.00017 0.00037 0.00013 0.00039 0.00014 0.00034 0.00010 -0.00017 -0.00016 -0.00018 -0.00007 -0.00005 -0.00008 -0.00010 -0.00008 -0.00010 -0.00025 -0.00022 -0.00024 -0.00020 -0.00018 -0.00019 -0.00021 -0.00018 -0.00020 -0.00025 -0.00024 -0.00024 -0.00027 -0.00026 -0.00026 -0.00027 -0.00025 -0.00025 -0.00032 -0.00034 -0.00033 -0.00033 -0.00035 -0.00033 -0.00033 -0.00034 -0.00033 -0.00041 -0.00039 -0.00040 -0.00039 -0.00038 -0.00039 -0.00040 -0.00039 -0.00040 -0.00028 -0.00027 -0.00025 -0.00029 -0.00028 -0.00026 -0.00029 -0.00028 -0.00026 -0.00021 -0.00027 -0.00024 -0.00023 -0.00028 -0.00025 -0.00021 -0.00026 -0.00023 -0.00119 -0.00117 -0.00113 -0.00111 -0.00121 -0.00119 0.00001 0.00018 -0.00001 0.00016 2.36957 2.36923 2.79984 2.62006 1.92407 2.63859 2.71248 1.92798 2.94362 2.92647 2.94339 2.91625 2.09203 2.09726 2.92047 2.09473 2.09498 2.91988 2.09859 2.09751 2.91989 2.09740 2.09786 2.08507 2.08565 2.08870 2.92014 2.09780 2.09814 2.91947 2.09764 2.09842 2.93401 2.09756 2.09466 2.86137 2.09296 2.10004 2.56457 2.08339 2.07121 2.07395 1.99516 2.16948 2.11812 1.97666 2.17956 2.12694 1.96824 1.95567 1.76292 1.93303 1.92523 1.91163 2.01087 1.86792 1.88302 1.91228 1.91788 1.86597 1.95942 1.91714 1.91059 1.90897 1.90158 1.86359 1.97223 1.90956 1.90917 1.90766 1.90629 1.85527 1.97726 1.90565 1.90792 1.90704 1.90783 1.85410 1.91279 1.93775 1.92661 1.89494 1.89535 1.89559 2.22053 2.20490 1.85775 1.97581 1.90807 1.90787 1.90659 1.90726 1.85430 1.97628 1.90690 1.90781 1.90759 1.90743 1.85383 2.25473 2.19620 1.83226 1.96963 1.90904 1.91579 1.90661 1.90282 1.85650 1.96920 1.91389 1.88886 1.91700 1.90895 1.86269 2.19076 2.01777 2.07462 2.12523 2.12005 2.03790 2.06064 -2.02724 0.00608 -1.11234 1.08296 3.11629 3.13309 -0.00672 0.02186 -3.11795 3.13859 -0.00085 0.00416 -3.13528 -3.13534 0.00454 -0.00067 3.13921 -0.97624 -3.10715 1.17341 3.09949 0.96857 -1.03404 0.98020 -1.15071 3.12986 2.96340 0.87014 -1.23300 -1.10537 3.08456 0.98142 1.02191 -1.07134 3.10870 3.14081 -0.00291 1.05512 -2.08860 -1.07683 2.06264 3.07229 0.94420 -1.09677 -1.10400 3.05108 1.01011 0.94126 -1.18683 3.05538 3.10775 -1.04572 0.98006 -1.04270 1.08702 3.11280 0.98846 3.11818 -1.13923 3.12652 -1.02714 0.99434 0.99574 3.12526 -1.13645 -1.02736 1.10217 3.12365 3.12444 0.99473 -1.02832 0.99569 -1.13402 3.12612 -1.02652 3.12696 1.10392 3.13228 -1.02043 1.00136 -1.02037 1.11010 3.13190 1.00151 3.13198 -1.12941 3.13320 -1.02374 1.00698 1.00311 3.12936 -1.12311 -1.01885 1.10740 3.13811 3.09505 -1.04535 0.98029 0.96743 3.11022 -1.14732 -1.05461 1.08817 3.11382 2.12578 -1.00696 -0.01527 3.13517 -2.05411 1.09633 -3.13633 0.00582 -0.00384 3.13830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.006200 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.039315e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 11 14 5 14 30 11 14 35 6 10 11 7 19 20 8 21 22 9 23 24 12 25 26 27 28 29 13 31 32 15 33 34 16 36 37 17 38 39 18 40 41 42 1.2539 1.2537 1.4816 1.3865 1.0182 1.3963 1.4354 1.0202 1.5577 1.5486 1.5576 1.5432 1.1071 1.1098 1.5454 1.1085 1.1086 1.5451 1.1105 1.11 1.5451 1.1099 1.1101 1.1034 1.1037 1.1053 1.5453 1.1101 1.1103 1.5449 1.11 1.1104 1.5526 1.11 1.1085 1.5142 1.1076 1.1113 1.3571 1.1025 1.096 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 5 5 14 11 11 14 3 3 3 6 6 10 5 5 5 7 7 19 6 6 6 8 8 21 7 7 7 9 9 23 8 8 8 12 12 25 5 5 5 27 27 28 1 1 4 9 9 9 13 13 31 12 12 12 15 15 33 2 2 3 13 13 13 16 16 36 15 15 15 17 17 38 16 16 18 17 17 41 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 14 30 30 14 35 35 6 10 11 10 11 11 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 4 5 5 13 31 32 31 32 32 15 33 34 33 34 34 3 4 4 16 36 37 36 37 37 17 38 39 38 39 39 18 40 40 41 42 42 114.3154 124.2976 121.3589 113.2561 124.8827 121.8599 112.7747 112.0519 101.0085 110.7541 110.301 109.5314 115.2127 107.0203 107.8926 109.5651 109.8879 106.9128 112.2679 109.84 109.4708 109.3784 108.951 106.7761 112.9983 109.41 109.3889 109.3004 109.2229 106.2994 113.289 109.1855 109.3153 109.2648 109.3109 106.2323 109.5972 111.0271 110.387 108.5693 108.5919 108.61 127.23 126.3297 106.4402 113.2049 109.324 109.3134 109.2393 109.2783 106.2439 113.2326 109.2576 109.3095 109.2961 109.2877 106.2169 129.1895 125.8319 104.9785 112.8513 109.379 109.7656 109.241 109.0255 106.3695 112.8293 109.6591 108.2248 109.8362 109.3721 106.7219 125.5231 115.6084 118.8667 121.7681 121.4712 116.7606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 14 14 14 30 30 30 5 5 30 30 14 14 35 35 11 11 35 35 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 10 10 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 36 36 36 37 37 37 15 15 38 38 39 39 16 16 40 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 5 5 5 5 5 14 14 14 14 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 6 10 11 6 10 11 2 4 2 4 1 5 1 5 2 3 2 3 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 1 4 1 4 1 4 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 12 25 26 12 25 26 12 25 26 13 31 32 13 31 32 13 31 32 15 33 34 15 33 34 15 33 34 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 18 40 18 40 41 42 41 118.0791 -116.1372 0.3678 -63.8329 61.9508 178.4558 179.4864 -0.4079 1.3361 -178.5582 179.8366 -0.0542 0.2425 -179.6483 -179.6216 0.2774 -0.0137 179.8854 -55.9574 -178.0457 67.2122 177.5621 55.4738 -59.2683 56.1367 -65.9516 179.3064 169.8051 49.8707 -70.6333 -63.3142 176.7514 56.2474 58.5635 -61.3709 178.1251 179.9336 -0.1743 60.432 -119.6759 -61.7171 118.175 176.0394 54.1074 -62.8303 -63.2506 174.8173 57.8797 53.9359 -67.9961 175.0663 178.0749 -59.9027 56.1671 -59.7305 62.2918 178.3617 56.6465 178.6688 -65.2614 179.151 -58.837 56.9853 57.0671 179.0792 -65.0985 -58.848 63.1641 178.9863 179.0356 57.013 -58.8995 57.0677 -64.9549 179.1327 -58.7963 179.1812 63.2687 179.4898 -58.4441 57.3967 -58.4404 63.6258 179.4666 57.4052 179.4714 -64.6878 179.5354 -58.6402 57.7101 57.4908 179.3151 -64.3346 -58.3594 63.465 179.8153 177.3454 -59.8791 56.1802 55.4432 178.2187 -65.722 -60.4128 62.3628 178.422 121.8668 -57.6277 -0.8099 179.6957 -117.6222 62.8834 -179.6988 0.3231 -0.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,10,17,16,15,13,12,9,8,7,6,11,14,5,4,3,1,2/CRV:1.3,3.3,12.3,13.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s5;s1s4s5;s9;s12;s2s3s4;s13;s15;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s4;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627403 0.000000 3.559294 2.348281 0.000000 2.322040 2.361518 2.276274 0.000000 2.507348 3.589990 1.495149 2.394245 0.000000 3.152650 4.579439 2.518938 3.479898 1.537100 0.000000 3.588983 4.479616 3.040608 3.556594 2.572897 1.533355 0.000000 4.814262 5.901478 4.447480 5.073024 3.921614 2.529575 1.534795 0.000000 5.705609 6.353702 5.395762 5.719953 5.105437 3.894353 2.533036 1.534730 0.000000 3.109431 4.567066 2.482136 3.447198 1.525753 2.535501 3.918827 5.063951 6.403524 0.000000 1.201807 3.535603 2.377332 1.421066 1.567655 2.556429 3.023563 4.451193 5.371727 2.520872 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6.689064 7.809058 8.744775 2.594401 3.044854 3.095922 2.539237 1.776844 0.000000 5.432930 6.585343 5.704506 5.631686 5.334378 4.232392 2.810321 2.178639 1.109898 6.678988 5.289161 2.179664 2.801480 5.905983 4.247973 5.269602 6.657345 7.568251 4.410866 4.760948 3.160454 2.564168 3.094978 2.526351 0.000000 6.127721 6.055822 5.281629 5.745254 5.305973 4.245296 2.797905 2.180505 1.110146 6.689151 5.622247 2.180446 2.815849 5.576190 4.252528 5.284583 6.648891 7.774407 4.791763 4.459724 2.584437 3.095458 2.543036 3.095160 1.775710 0.000000 2.862234 5.497590 3.449820 3.935512 2.182150 2.818948 4.248829 5.262859 6.662686 1.103377 2.755811 7.797096 9.169799 4.307571 10.352695 11.711051 12.898145 13.848352 2.523480 3.158718 4.800086 4.428963 5.472516 5.115190 6.764399 7.031892 0.000000 3.420904 4.398320 2.716214 3.400478 2.200635 3.523139 4.803718 6.077004 7.371761 1.103690 2.800894 8.654585 9.947863 3.408783 11.232924 12.526743 13.784874 14.813324 3.751627 3.762568 4.969833 5.024196 6.209718 6.224882 7.509131 7.485226 1.791977 0.000000 4.137146 5.107279 2.866209 4.324612 2.193712 2.774263 4.246769 5.197118 6.640412 1.105301 3.506076 7.730319 9.139215 4.080520 10.287560 11.676095 12.827707 13.895145 3.019091 2.520851 4.498433 4.807457 5.070505 5.310558 7.002450 6.817071 1.793539 1.793998 0.000000 4.538670 2.710577 1.018182 3.212664 2.220803 2.961704 3.515322 4.734207 5.738276 2.929966 3.339449 7.040458 8.175170 2.104368 9.490832 10.679511 11.957347 13.122776 3.958402 2.870008 2.996619 4.122672 4.627748 5.410161 6.134913 5.442818 3.965218 3.129333 2.906655 0.000000 7.084986 8.624313 7.275002 7.676494 6.709773 5.252044 4.251005 2.803596 2.180588 7.752396 7.039364 1.110108 2.179610 7.844081 2.812327 4.255256 5.269889 6.177139 5.175369 5.381117 4.788430 4.445223 3.112116 2.581785 2.541303 3.096194 7.696605 8.758163 7.800300 7.508163 0.000000 7.638843 8.229006 6.957287 7.764376 6.699010 5.276821 4.251796 2.818264 2.180588 7.776281 7.300785 1.110292 2.180252 7.603447 2.804904 4.255520 5.244122 6.413461 5.519635 5.134353 4.435000 4.776379 2.583815 3.156885 3.095615 2.530598 7.948809 8.751410 7.651783 6.964114 1.776130 0.000000 7.945213 8.857142 8.152120 8.133472 7.867144 6.664858 5.277558 4.247891 2.812224 9.178818 7.860713 2.179784 1.110023 8.331597 2.179972 2.803025 4.227565 5.063144 6.786006 7.006613 5.483255 5.140290 4.783928 4.430524 2.576150 3.149149 9.237791 10.047325 9.401368 8.461283 2.531072 3.095466 0.000000 8.434176 8.460205 7.860926 8.205013 7.850548 6.678918 5.270660 4.253484 2.805001 9.193199 8.086326 2.180768 1.110442 8.094143 2.180173 2.809919 4.204924 5.357720 7.047949 6.815266 5.168065 5.419954 4.456772 4.786780 3.114503 2.583644 9.443976 10.034620 9.274124 7.974362 3.095791 2.539968 1.775869 0.000000 2.743153 2.712038 3.210256 1.020246 3.360363 4.392344 4.349352 5.836656 6.356447 4.357946 2.149393 7.888891 8.669760 2.155780 10.181842 11.098175 12.555399 13.476069 4.833072 5.286709 4.204824 3.794772 6.499221 6.244030 5.996801 6.236556 4.745897 4.204565 5.289988 4.143055 8.206800 8.385305 8.413548 8.575148 0.000000 9.940226 10.449325 9.429090 10.066455 9.222137 7.818526 6.687825 5.289273 4.253106 10.341209 9.688096 2.815951 2.181019 9.942892 1.109988 2.185969 2.768771 4.019434 7.996697 7.717312 6.806677 7.026501 5.167306 5.482694 4.784967 4.440020 10.473648 11.311219 10.233665 9.433934 3.148117 2.583525 3.096197 2.532360 10.569890 0.000000 9.530409 10.777207 9.674575 10.011501 9.236579 7.805696 6.694091 5.283893 4.259552 10.327433 9.502396 2.814129 2.184865 10.140183 1.108451 2.182028 2.803336 3.617903 7.765080 7.884736 7.050894 6.815253 5.449499 5.172070 4.456919 4.794469 10.286555 11.322152 10.347120 9.849814 2.590339 3.127602 2.543123 3.098658 10.443475 1.776021 0.000000 10.507837 11.280343 10.680804 10.690481 10.441479 9.196243 7.835709 6.699540 5.298423 11.731922 10.454428 4.264981 2.828560 10.846994 2.189573 1.107551 2.158143 2.679315 9.288830 9.442928 7.983787 7.736446 7.052810 6.812661 5.172316 5.493150 11.775198 12.621167 11.894857 10.920820 4.448285 4.798644 2.596166 3.161863 10.922781 3.101574 2.529867 0.000000 10.830360 10.907725 10.405686 10.684739 10.378922 9.161262 7.780376 6.659818 5.243647 11.697789 10.570636 4.227319 2.778254 10.605239 2.173649 1.111299 2.155010 3.244819 9.441062 9.261151 7.715168 7.870843 6.797483 7.013360 5.405226 5.130738 11.895138 12.562868 11.752899 10.495540 4.765765 4.431157 3.090177 2.547119 10.984724 2.537176 3.088367 1.780432 0.000000 12.405012 12.849470 11.995357 12.526831 11.821485 10.431815 9.254547 7.884351 6.740771 12.964382 12.206015 5.340655 4.303464 12.425503 2.869976 2.225155 1.102489 2.121764 10.577574 10.350565 9.339149 9.498754 7.800637 8.021905 7.088927 6.855327 13.073704 13.930094 12.866326 11.997564 5.532318 5.216832 4.835338 4.482256 12.949449 2.633348 3.195168 3.121834 2.589162 0.000000 13.833960 14.742677 13.910634 14.186302 13.601222 12.202255 11.012712 9.650363 8.470959 14.740406 13.811039 7.087415 5.958587 14.267679 4.544563 3.549943 2.146929 1.096046 12.200675 12.243324 11.222719 11.084264 9.735858 9.608288 8.576122 8.735212 14.723036 15.719913 14.734929 14.027393 7.026954 7.207270 6.108481 6.325076 14.515581 4.732472 4.437477 3.772283 4.165827 2.466644 0.000000 12.677157 13.749167 13.046614 13.062080 12.706333 11.384619 10.115252 8.870658 7.589533 13.914763 12.730065 6.374162 5.112008 13.271985 3.982380 2.825460 2.145095 1.097502 11.356503 11.584668 10.355648 10.021300 9.156894 8.813957 7.477716 7.891219 13.865019 14.852216 14.040307 13.279257 6.299499 6.769513 4.947145 5.539956 13.293157 4.590660 3.857053 2.492432 3.556073 3.111113 1.867908 0.000000 0.9958261 0.0911605 0.0888206 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= 215 215 216 216 216 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 9513 LenP2D= 29923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 216 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -806.267593339523 -806.192294739422 0.075298600101 -806.615364852493 -0.423070113071 -806.651331470064 -0.035966617571 -806.748091346690 -0.096759876626 -806.788525136482 -0.040433789792 -806.791002390025 -0.002477253543 -806.791119732867 -0.000117342841 -806.791135592912 -0.000015860045 -806.790928976089 0.000206616823 -806.790927940383 0.000001035706 -806.790929376938 -0.000001436554 -806.790929358521 0.000000018416 -806.790929397894 -0.000000039373 -806.790929399785 -0.000000001891 -806.790929399855 -0.000000000070 -806.790929399891 -0.000000000036 -806.790929400 17 8.033329729031e+02 -4.381935123402e+03 1.520217409254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49852805e-01 8.16547210e-01 -8.68220212e-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 8 8 7 7 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 1 1 0.005030917 0.051547595 0.057437431 -0.010540744 -0.067656655 -0.014621886 0.002083402 0.006469401 0.028661537 0.003631532 0.014071989 -0.020204586 -0.006535342 -0.009367802 -0.001538025 0.003178570 0.004701621 0.002682514 -0.000355063 0.001294384 -0.000809311 -0.001614691 -0.004469276 0.003180777 0.000765673 0.005258819 -0.002321887 -0.009827169 0.008974355 0.001037716 -0.006150322 -0.059615107 -0.053234905 -0.000796155 -0.005437221 0.002962226 0.001117298 0.005272132 -0.002541060 0.009487087 0.062368726 0.008388105 -0.001148293 -0.003437415 0.002138110 -0.001144685 -0.003216878 0.000594209 -0.015099577 -0.004562963 -0.005499945 0.021973251 0.003651751 0.009166500 -0.001317612 -0.002665820 0.000214349 -0.001372227 -0.001109201 -0.001359982 -0.000032721 0.000311162 -0.001212343 0.000600932 0.001554458 0.000124974 -0.000063354 -0.000777311 -0.002091481 -0.000045437 0.000551957 0.001459121 -0.000033548 0.001025621 0.001352895 -0.000134151 -0.000669322 -0.001788626 0.002089400 0.002215181 0.002428523 -0.002093820 -0.003403095 0.001282633 0.003158131 0.000639896 -0.005742398 -0.000397112 -0.004802713 -0.008038073 0.000010584 0.000706899 0.001676744 -0.000050411 -0.000864559 -0.001906717 0.000097277 0.000934649 0.001552995 0.000013907 -0.000976571 -0.001835210 -0.000573009 -0.002126867 0.002785417 -0.000048494 -0.000788026 -0.001914494 -0.000019397 0.000052643 0.001242006 0.001702333 0.001279295 -0.000531131 -0.002703239 0.000535860 -0.002145124 0.003452561 0.002886355 -0.005294661 0.009843418 0.006096257 -0.006314422 -0.006139703 -0.006454204 0.010577485 0.067656655 0.014054869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.804438835303 -806.804458143881 -0.000019308578 -806.804457863042 0.000000280838 -806.804458231002 -0.000000367959 -806.804458237837 -0.000000006836 -806.804458240465 -0.000000002628 -806.804458240819 -0.000000000354 -806.804458240830 -0.000000000010 -806.804458240831 -0.000000000001 -806.804458241 9 8.026870804095e+02 -4.355674582395e+03 1.507436058093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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1S|2S|41 H 1S|2S|42 H 1S|2S 1.13253 0.85914 0.97716 0.85124 1.03443 1.20682 1.13297 0.37198 0.36939 0.27962 1.13253 0.85918 0.97677 0.84125 1.06594 1.03752 1.27703 0.38331 0.23515 0.42415 1.15910 0.83120 0.81539 0.73906 1.19218 0.95485 0.98036 0.46806 0.09163 0.19236 1.15918 0.83108 0.83136 0.71363 1.14363 0.99077 0.98555 0.46263 0.10392 0.17911 1.17441 0.81393 0.73533 0.51166 0.90594 0.81236 0.82847 0.04428 -0.08133 0.02211 1.17431 0.81414 0.72406 0.64848 0.83711 0.89748 0.92040 0.01939 0.15574 0.22940 1.17427 0.81419 0.72101 0.63416 0.85735 0.88772 0.91906 0.03681 0.14143 0.18152 1.17430 0.81420 0.72242 0.62812 0.85719 0.88742 0.90798 0.04586 0.15477 0.19604 1.17430 0.81421 0.72328 0.62128 0.85884 0.88445 0.90946 0.05147 0.15292 0.19764 1.17424 0.81426 0.72532 0.71082 0.89166 0.89324 0.92678 0.17914 0.17556 0.21715 1.17455 0.81400 0.78969 0.26197 0.73143 0.83451 0.91161 0.16177 0.06860 0.11585 1.17431 0.81421 0.72342 0.62017 0.85872 0.88611 0.90702 0.05161 0.15711 0.19334 1.17431 0.81422 0.72372 0.61917 0.85858 0.88544 0.90811 0.04676 0.14962 0.19366 1.17449 0.81443 0.79228 0.12447 0.78485 0.87599 0.83485 0.15823 0.07186 0.20555 1.17432 0.81423 0.72524 0.61657 0.85207 0.88730 0.90819 0.04507 0.16242 0.19637 1.17429 0.81421 0.72621 0.64948 0.86290 0.88949 0.91581 0.07419 0.15923 0.19077 1.17452 0.81412 0.76238 0.44653 0.88605 0.74905 0.92450 0.00925 0.20185 0.06701 1.17446 0.81429 0.75428 0.58511 0.91071 0.77490 0.92265 0.18630 0.28810 0.18685 0.50985 0.26064 0.51245 0.28255 0.51271 0.28053 0.51375 0.26966 0.51381 0.29404 0.51355 0.28753 0.51358 0.28779 0.51371 0.29000 0.50658 0.24519 0.50884 0.25633 0.50949 0.27500 0.48815 0.19074 0.51370 0.28944 0.51383 0.29336 0.51383 0.28894 0.51351 0.29507 0.48226 0.16903 0.51390 0.29172 0.51348 0.27408 0.51299 0.28153 0.50997 0.29135 0.51563 0.27261 0.51325 0.27290 0.51300 0.26959 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 O O N N 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 H H -0.215274 -0.232842 -0.424204 -0.400863 0.232845 -0.420495 -0.367523 -0.388306 -0.387850 -0.708174 0.136019 -0.386012 -0.373588 0.163003 -0.381797 -0.456586 -0.035255 -0.597650 0.229509 0.205001 0.206758 0.216587 0.192141 0.198922 0.198630 0.196292 0.248223 0.234830 0.215509 0.321111 0.196857 0.192815 0.197237 0.191426 0.348710 0.194381 0.212436 0.205478 0.198678 0.211762 0.213849 0.217410 0.00000 2.07513085e-01 8.42317968e-01 -9.14479710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5274 2.1410 -2.3244 3.2038 -122.6512 -123.0566 -108.6459 -10.1553 5.6662 -9.9048 -4.5333 -4.9387 9.4720 -10.1553 5.6662 -9.9048 -95.0362 32.8606 -9.0080 19.2039 63.7534 -20.9584 -5.3287 -19.2805 15.8274 44.0513 -15068.3089 -1073.5473 -562.2429 -51.9430 -107.2240 -193.5566 -33.1015 32.6370 -32.7837 -2929.1817 -2401.4066 -256.1724 -199.5777 -85.3398 62.2580 0 -806.8044582 3.86E-9 9.796E-6 -3.3703933,-3.6718105,7.0422039,-7.5502002,4.2127181,-7.3639666 C01 [X(C14H24N2O2)] 0.2075131 0.842318 -0.9144797 @ -0.000012217 0.000009777 -0.000005422 0.000006379 0.000018091 0.000015646 -0.000038481 0.000000482 -0.000013687 0.000003742 0.000012521 0.000029533 0.000001778 -0.000000267 0.000043597 0.000002568 0.000001957 -0.000008558 -0.000005434 0.000001876 0.000000125 0.000005117 -0.000003027 -0.000005028 -0.000002053 0.000001199 0.000001412 -0.000009100 0.000013456 -0.000019633 0.000034949 -0.000013193 -0.000026368 0.000001050 -0.000000694 -0.000002448 0.000000815 -0.000001057 0.000001316 -0.000005363 0.000007036 -0.000004314 -0.000000979 -0.000005909 -0.000003596 0.000018883 0.000016026 -0.000003197 -0.000003166 -0.000002607 -0.000001970 -0.000001782 0.000008435 0.000015893 -0.000001080 0.000003472 0.000000577 -0.000003120 -0.000006172 0.000008059 0.000004024 -0.000003941 0.000002492 -0.000000691 0.000005350 -0.000001548 -0.000000467 -0.000004382 -0.000000803 -0.000001923 -0.000001222 -0.000005886 0.000001121 0.000002319 -0.000001326 -0.000000730 -0.000000455 0.000004910 0.000002191 -0.000005141 0.000002007 0.000003722 0.000000784 -0.000003155 -0.000002920 -0.000009092 0.000005062 0.000018231 -0.000023170 0.000015188 -0.000001085 -0.000001227 -0.000006816 0.000000647 -0.000003620 -0.000000551 0.000001025 0.000002190 -0.000001503 -0.000001767 -0.000000111 0.000004342 -0.000002562 0.000006605 0.000001350 0.000000891 -0.000002970 -0.000000883 0.000000805 -0.000000375 -0.000006226 0.000001663 -0.000001150 0.000000085 -0.000005992 -0.000005682 -0.000000525 -0.000003364 -0.000012530 0.000000211 -0.000006838 -0.000005569 -0.000009255 0.000001515 0.000001986 -0.000019108 228.16199999999986 AuxInfo=1/0/N:18,10,17,16,15,13,12,9,8,7,6,11,14,5,4,3,1,2/CRV:1.3,3.3,12.3,13.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s5;s1s4s5;s9;s12;s2s3s4;s13;s15;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s4;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232786 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,10,17,16,15,13,12,9,8,7,6,11,14,5,4,3,1,2/CRV:1.3,3.3,12.3,13.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s5;s1s4s5;s9;s12;s2s3s4;s13;s15;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s4;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3644.inp" -scrdir="/scratch/" chk=000232786-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 000232786 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 16 16 14 14 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 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 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 1.0078250 1.0078250 0 0 2 2 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 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 (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| 0.000046 0.000011 0.080969 0.026076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.645538e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.7469975351 228 528 228 69 69 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 42 42 42 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 0 228.16199999999986 AuxInfo=1/0/N:18,10,17,16,15,13,12,9,8,7,6,11,14,5,4,3,1,2/CRV:1.3,3.3,12.3,13.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s5;s1s4s5;s9;s12;s2s3s4;s13;s15;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s4;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719565 0.000000 3.570396 2.385572 0.000000 2.374960 2.395676 2.238656 0.000000 2.512486 3.628810 1.481607 2.367857 0.000000 3.125562 4.658001 2.531499 3.475816 1.557718 0.000000 3.611708 4.607186 3.075152 3.609634 2.618389 1.543202 0.000000 4.860596 6.031706 4.484823 5.143080 3.981281 2.564637 1.545446 0.000000 5.779767 6.548589 5.478130 5.842134 5.194724 3.949299 2.577165 1.545133 0.000000 3.113775 4.619999 2.513195 3.445667 1.548592 2.556216 3.965498 5.118298 6.487294 0.000000 1.253914 3.562105 2.345771 1.396277 1.557604 2.556607 3.066468 4.519870 5.470538 2.537145 0.000000 7.124362 8.037828 6.876566 7.363734 6.531606 5.145781 3.961360 2.581222 1.545132 7.698482 6.904204 0.000000 8.189600 8.822208 7.992934 8.277784 7.774624 6.492124 5.157242 3.963184 2.580085 9.044203 7.984781 1.545268 0.000000 3.574473 1.253714 1.386496 1.435425 2.410236 3.524122 3.665600 5.168021 5.881440 3.491686 2.364901 7.380831 8.309408 0.000000 9.546513 10.303431 9.369618 9.761185 9.098320 7.726014 6.504274 5.161523 3.962453 10.278271 9.390521 2.580314 1.544912 9.775515 0.000000 10.679037 11.225915 10.538909 10.778713 10.355334 9.057949 7.737952 6.509287 5.160817 11.613180 10.530336 3.966060 2.580749 10.806018 1.552593 0.000000 12.014872 12.647829 11.864342 12.201749 11.642691 10.280590 9.039474 7.716001 6.476442 12.832965 11.890919 5.134853 3.930851 12.208528 2.554909 1.514189 0.000000 12.854727 13.746193 12.971261 13.173384 12.674213 11.308630 10.073037 8.756594 7.518686 13.854324 12.830054 6.194440 4.985922 13.279284 3.657339 2.553911 1.357110 0.000000 2.917050 5.554411 3.450479 4.003302 2.159072 1.107050 2.179735 2.835207 4.253846 2.717966 2.803790 5.302497 6.691678 4.354486 7.841338 9.210120 10.381603 11.325565 0.000000 4.151321 5.081253 2.824176 4.314407 2.172669 1.109828 2.185965 2.767521 4.230942 2.763938 3.504898 5.238627 6.661503 4.054657 7.782055 9.176996 10.316406 11.404740 1.781050 0.000000 4.166956 3.892458 2.709407 3.477494 2.832330 2.184341 1.108480 2.180358 2.819932 4.278159 3.349039 4.253561 5.289943 3.169720 6.690132 7.830719 9.169521 10.273222 3.096204 2.576230 0.000000 3.042422 4.639361 3.455346 3.250439 2.893212 2.179689 1.108622 2.174920 2.788988 4.287176 2.736802 4.239018 5.255941 3.690732 6.670391 7.796003 9.157515 10.099453 2.497075 3.098488 1.779652 0.000000 5.581696 6.298966 4.613802 5.707920 4.247367 2.807626 2.182290 1.110528 2.180597 5.226852 5.103907 2.803807 4.252560 5.491503 5.275312 6.691401 7.788733 8.910951 3.204331 2.551455 2.526045 3.092880 0.000000 4.788817 6.786813 5.074644 5.569663 4.266870 2.777452 2.181592 1.109957 2.179168 5.202694 4.713400 2.816307 4.250234 5.803914 5.284926 6.689065 7.809059 8.744775 2.594400 3.044854 3.095923 2.539237 1.776844 0.000000 5.432931 6.585343 5.704506 5.631686 5.334378 4.232392 2.810322 2.178639 1.109897 6.678989 5.289162 2.179664 2.801480 5.905983 4.247973 5.269602 6.657345 7.568250 4.410866 4.760948 3.160454 2.564168 3.094978 2.526352 0.000000 6.127722 6.055822 5.281629 5.745254 5.305972 4.245296 2.797905 2.180506 1.110146 6.689152 5.622247 2.180447 2.815849 5.576190 4.252528 5.284582 6.648891 7.774407 4.791763 4.459725 2.584438 3.095458 2.543037 3.095161 1.775710 0.000000 2.862233 5.497590 3.449821 3.935511 2.182151 2.818949 4.248830 5.262860 6.662687 1.103377 2.755812 7.797096 9.169800 4.307571 10.352696 11.711051 12.898146 13.848353 2.523481 3.158718 4.800086 4.428963 5.472516 5.115190 6.764400 7.031893 0.000000 3.420903 4.398320 2.716213 3.400477 2.200636 3.523139 4.803718 6.077004 7.371761 1.103689 2.800893 8.654585 9.947863 3.408783 11.232924 12.526743 13.784874 14.813323 3.751627 3.762567 4.969832 5.024195 6.209718 6.224882 7.509131 7.485226 1.791977 0.000000 4.137146 5.107279 2.866209 4.324612 2.193712 2.774263 4.246769 5.197118 6.640412 1.105301 3.506076 7.730319 9.139215 4.080519 10.287560 11.676095 12.827708 13.895144 3.019091 2.520851 4.498432 4.807457 5.070505 5.310558 7.002450 6.817071 1.793540 1.793998 0.000000 4.538670 2.710576 1.018183 3.212664 2.220802 2.961705 3.515322 4.734208 5.738277 2.929966 3.339449 7.040459 8.175171 2.104367 9.490833 10.679511 11.957348 13.122777 3.958403 2.870008 2.996618 4.122672 4.627749 5.410161 6.134914 5.442818 3.965219 3.129332 2.906655 0.000000 7.084987 8.624314 7.275002 7.676494 6.709773 5.252044 4.251005 2.803596 2.180589 7.752396 7.039365 1.110108 2.179610 7.844081 2.812327 4.255256 5.269889 6.177139 5.175369 5.381118 4.788431 4.445223 3.112115 2.581786 2.541303 3.096195 7.696606 8.758164 7.800300 7.508164 0.000000 7.638844 8.229006 6.957287 7.764376 6.699010 5.276821 4.251797 2.818264 2.180588 7.776281 7.300785 1.110292 2.180253 7.603447 2.804904 4.255520 5.244123 6.413461 5.519635 5.134353 4.435001 4.776379 2.583815 3.156885 3.095616 2.530598 7.948810 8.751410 7.651783 6.964114 1.776130 0.000000 7.945214 8.857142 8.152120 8.133473 7.867144 6.664858 5.277558 4.247891 2.812225 9.178818 7.860714 2.179784 1.110023 8.331597 2.179971 2.803024 4.227565 5.063144 6.786006 7.006613 5.483256 5.140291 4.783928 4.430524 2.576151 3.149149 9.237792 10.047325 9.401368 8.461284 2.531072 3.095467 0.000000 8.434176 8.460205 7.860926 8.205013 7.850547 6.678917 5.270660 4.253483 2.805000 9.193199 8.086326 2.180768 1.110442 8.094142 2.180173 2.809919 4.204925 5.357721 7.047948 6.815266 5.168065 5.419953 4.456772 4.786780 3.114502 2.583643 9.443976 10.034619 9.274124 7.974362 3.095791 2.539967 1.775869 0.000000 2.743153 2.712038 3.210256 1.020246 3.360363 4.392344 4.349351 5.836656 6.356447 4.357946 2.149392 7.888891 8.669760 2.155781 10.181842 11.098175 12.555399 13.476069 4.833072 5.286709 4.204823 3.794772 6.499221 6.244031 5.996801 6.236556 4.745897 4.204566 5.289989 4.143055 8.206800 8.385305 8.413548 8.575148 0.000000 9.940225 10.449325 9.429090 10.066455 9.222136 7.818525 6.687825 5.289272 4.253105 10.341208 9.688096 2.815951 2.181019 9.942892 1.109989 2.185970 2.768771 4.019434 7.996696 7.717312 6.806677 7.026500 5.167305 5.482694 4.784966 4.440020 10.473648 11.311219 10.233665 9.433933 3.148116 2.583524 3.096196 2.532360 10.569889 0.000000 9.530410 10.777207 9.674576 10.011501 9.236579 7.805695 6.694092 5.283893 4.259552 10.327433 9.502396 2.814128 2.184864 10.140183 1.108451 2.182028 2.803335 3.617902 7.765080 7.884737 7.050895 6.815253 5.449499 5.172070 4.456919 4.794469 10.286556 11.322152 10.347120 9.849815 2.590339 3.127602 2.543123 3.098658 10.443475 1.776020 0.000000 10.507838 11.280343 10.680805 10.690481 10.441479 9.196243 7.835709 6.699540 5.298423 11.731922 10.454429 4.264981 2.828560 10.846994 2.189573 1.107551 2.158144 2.679316 9.288830 9.442929 7.983788 7.736446 7.052810 6.812661 5.172315 5.493150 11.775199 12.621167 11.894858 10.920820 4.448285 4.798645 2.596166 3.161863 10.922781 3.101574 2.529867 0.000000 10.830360 10.907724 10.405686 10.684739 10.378921 9.161261 7.780376 6.659817 5.243647 11.697789 10.570636 4.227319 2.778253 10.605239 2.173649 1.111299 2.155010 3.244819 9.441062 9.261151 7.715168 7.870843 6.797483 7.013360 5.405226 5.130737 11.895138 12.562867 11.752898 10.495540 4.765764 4.431157 3.090176 2.547119 10.984723 2.537176 3.088367 1.780432 0.000000 12.405012 12.849469 11.995356 12.526831 11.821484 10.431814 9.254546 7.884350 6.740770 12.964382 12.206014 5.340655 4.303463 12.425502 2.869976 2.225155 1.102489 2.121764 10.577574 10.350565 9.339149 9.498753 7.800637 8.021905 7.088927 6.855326 13.073704 13.930093 12.866325 11.997564 5.532318 5.216831 4.835337 4.482256 12.949448 2.633348 3.195167 3.121834 2.589162 0.000000 13.833960 14.742676 13.910634 14.186302 13.601221 12.202254 11.012711 9.650363 8.470959 14.740406 13.811039 7.087415 5.958586 14.267679 4.544562 3.549943 2.146928 1.096045 12.200675 12.243324 11.222719 11.084263 9.735857 9.608287 8.576122 8.735212 14.723036 15.719912 14.734928 14.027393 7.026953 7.207270 6.108480 6.325075 14.515581 4.732472 4.437476 3.772283 4.165827 2.466645 0.000000 12.677157 13.749166 13.046614 13.062079 12.706332 11.384618 10.115251 8.870657 7.589533 13.914763 12.730065 6.374162 5.112008 13.271984 3.982379 2.825460 2.145095 1.097502 11.356502 11.584668 10.355648 10.021299 9.156893 8.813957 7.477715 7.891218 13.865019 14.852215 14.040307 13.279257 6.299499 6.769512 4.947144 5.539956 13.293156 4.590660 3.857052 2.492432 3.556074 3.111113 1.867909 0.000000 C14H24N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,10,17,16,15,13,12,9,8,7,6,11,14,5,4,3,1,2/CRV:1.3,3.3,12.3,13.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s5;s1s4s5;s9;s12;s2s3s4;s13;s15;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s4;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9958262 0.0911604 0.0888206 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= 12246 NPrTT= 61176 LenC2= 9513 LenP2D= 29923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 216 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -806.289588218132 -806.111561186585 0.178027031546 -806.606897793666 -0.495336607081 -806.728920240247 -0.122022446581 -806.760055693791 -0.031135453544 -806.803383244683 -0.043327550892 -806.804555544936 -0.001172300253 -806.804635497309 -0.000079952373 -806.804649928795 -0.000014431486 -806.804466341954 0.000183586841 -806.804462600575 0.000003741378 -806.804466995692 -0.000004395117 -806.804467081641 -0.000000085949 -806.804467115552 -0.000000033910 -806.804467120137 -0.000000004585 -806.804467120636 -0.000000000500 -806.804467120640 -0.000000000004 -806.804467120663 -0.000000000022 -806.804467121 18 8.026870446218e+02 -4.355674550505e+03 1.507436041227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.06D+02 7.29D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 8.73D+01 2.69D+00. 126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 3.73D-01 8.39D-02. 126 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.38D-04 1.33D-03. 58 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.03D-08 7.32D-06. 5 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 6.12D-13 1.11D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.72D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.717 9.983 159.495 -8.311 -2.392 147.698 247.583 31.182 299.049 -20.386 -25.732 279.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2426.200S 2017-12-15T08:50:55.000+01:00 -18.76457 -18.75262 -14.05605 -14.04091 -10.04693 -10.02725 -9.98033 -9.91443 -9.90941 -9.90177 -9.89883 -9.89535 -9.89425 -9.89087 -9.89080 -9.88966 -9.88927 -9.88723 -0.99231 -0.96683 -0.90400 -0.83735 -0.74639 -0.73301 -0.71787 -0.69460 -0.66472 -0.63134 -0.62048 -0.60153 -0.58738 -0.55359 -0.53652 -0.51978 -0.51484 -0.49103 -0.48183 -0.46616 -0.44272 -0.43350 -0.42128 -0.41257 -0.40465 -0.39043 -0.38561 -0.37916 -0.37695 -0.37508 -0.36460 -0.36101 -0.35572 -0.34477 -0.34339 -0.34313 -0.32497 -0.31905 -0.31203 -0.30037 -0.29501 -0.29116 -0.28288 -0.28118 -0.27607 -0.26725 -0.25461 -0.24395 -0.23266 -0.22126 -0.21888 -0.06274 -0.01888 0.00191 0.04271 0.06901 0.07368 0.07972 0.08233 0.09228 0.09638 0.10282 0.10565 0.11171 0.11996 0.12466 0.13003 0.13491 0.13762 0.14251 0.14892 0.15049 0.15392 0.15944 0.16676 0.16942 0.17668 0.17849 0.18248 0.18579 0.18893 0.19151 0.19517 0.19887 0.20649 0.21135 0.21827 0.22140 0.22521 0.22804 0.23530 0.23823 0.24833 0.25642 0.26554 0.26873 0.27942 0.28768 0.29335 0.29933 0.30370 0.30709 0.31096 0.31769 0.32462 0.32913 0.33382 0.34397 0.36178 0.36536 0.36819 0.37158 0.37564 0.37878 0.38614 0.39465 0.40705 0.41999 0.42959 0.43791 0.44474 0.45098 0.46257 0.47492 0.47828 0.48905 0.49867 0.50768 0.51285 0.52332 0.53363 0.53527 0.54665 0.54822 0.55723 0.57104 0.59065 0.59794 0.63851 0.65806 0.67552 0.68165 0.70250 0.77023 0.78125 0.78790 0.79568 0.81209 0.83181 0.83742 0.85377 0.86518 0.87186 0.88597 0.90903 0.91283 0.93110 0.94823 0.95629 0.96966 0.97701 0.98342 1.00172 1.01349 1.02306 1.03404 1.04748 1.06463 1.07977 1.09490 1.11098 1.12235 1.13522 1.14457 1.15372 1.16366 1.17121 1.18775 1.18807 1.21369 1.22449 1.24078 1.28298 1.31031 1.35156 1.37530 1.38004 1.45640 1.47055 1.55047 1.63687 1.71883 22.35944 22.41387 22.43741 22.51521 22.55305 22.57644 22.60381 22.62132 22.63940 22.65899 22.67696 22.68663 22.68981 22.69569 31.43794 31.50296 41.52745 41.54858 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 O O N N 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 H H -0.215275 -0.232844 -0.424184 -0.400866 0.232801 -0.420498 -0.367534 -0.388309 -0.387853 -0.708169 0.136036 -0.386012 -0.373590 0.163008 -0.381801 -0.456581 -0.035255 -0.597649 0.229513 0.205009 0.206764 0.216591 0.192142 0.198924 0.198631 0.196294 0.248224 0.234829 0.215510 0.321106 0.196857 0.192815 0.197238 0.191427 0.348709 0.194381 0.212438 0.205476 0.198677 0.211762 0.213849 0.217409 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 O O N N C C C C C C C C C C C C C C -0.215275 -0.232844 -0.103078 -0.052157 0.232801 0.014023 0.055821 0.002758 0.007071 -0.009606 0.136036 0.003660 0.015075 0.163008 0.025018 -0.052428 0.176507 -0.166391 0.00000 -2.03498103e-01 -8.37844181e-01 -9.19489312e-01 2.00717025e+02 9.98256786e+00 1.59495241e+02 -8.31109414e+00 -2.39162019e+00 1.47697760e+02 -5.8063 -4.2830 -0.0006 0.0007 0.0008 0.5459 16.6211 20.6913 26.8574 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5697 20.5691 26.7787 41.5944 56.6797 67.5903 73.6249 101.8281 110.1669 120.4340 140.1456 143.9298 153.8574 166.6187 185.8508 206.3640 219.9922 257.0959 279.6504 323.0431 340.3037 377.9715 414.6962 452.0789 463.0755 467.9013 514.5855 562.4922 605.9251 615.7609 636.7009 649.7365 701.2473 719.1052 720.5658 728.3634 742.1898 747.1756 782.9842 839.1098 904.0998 918.1010 926.8801 937.7193 940.8031 970.4615 982.7284 994.9320 1000.5700 1003.1192 1034.9097 1039.9252 1062.4966 1067.1826 1073.4092 1079.1903 1081.5473 1117.0749 1145.6118 1173.4644 1181.7170 1199.9783 1211.5655 1228.4245 1243.0369 1254.1218 1270.9400 1277.1197 1280.3565 1285.3144 1292.6389 1293.3644 1301.7884 1305.1784 1308.2671 1321.1012 1329.4422 1345.1583 1353.0870 1354.1860 1362.9908 1386.8339 1424.7438 1450.0001 1457.9222 1460.4307 1462.4075 1464.8605 1469.7635 1472.5917 1473.5708 1481.3715 1487.2919 1657.5943 1679.6353 1720.5597 2949.2705 2950.7270 2952.4256 2953.2789 2960.0703 2966.6441 2967.7252 2975.3582 2984.4581 2988.3551 2991.3578 3002.7415 3013.1458 3022.7010 3033.2505 3043.9804 3052.0354 3069.8965 3087.9666 3089.1747 3102.8002 3192.7788 3588.0320 3604.5560 3.8189 2.4266 3.7455 4.7975 3.4029 2.0285 3.5194 2.2772 3.1148 2.2069 2.0958 3.1363 3.0279 4.9050 2.7658 1.3530 1.9420 3.0905 2.9227 3.6587 3.4884 5.0208 2.6173 2.9068 2.7148 1.1762 3.6028 3.4886 8.4808 4.2663 1.5445 1.1847 7.1859 1.1239 1.9494 1.2738 4.3997 1.3628 1.2916 1.3367 1.4696 2.0004 1.8803 1.7742 1.4223 3.0478 1.3294 4.0312 2.3684 1.2570 2.9739 1.6430 2.2848 1.4719 2.9225 2.3350 2.2746 3.9769 2.9253 2.0073 2.4154 1.5450 1.4773 1.7143 1.3497 1.4814 1.2717 1.1934 1.1535 1.1784 1.1729 1.1385 1.3876 1.4380 1.6145 3.5762 1.4634 1.5343 1.6292 1.6704 1.5591 1.2834 1.1792 1.0816 1.0909 1.0705 1.0764 1.0751 1.0646 1.0793 1.0762 1.1009 1.1010 4.7504 8.2376 9.4955 1.0589 1.0589 1.0615 1.0597 1.0598 1.0609 1.0610 1.0600 1.0960 1.0354 1.0980 1.0991 1.0995 1.1013 1.1029 1.1033 1.1031 1.0797 1.1002 1.0737 1.1006 1.1144 1.0802 1.0800 0.0005 0.0006 0.0016 0.0049 0.0064 0.0055 0.0112 0.0139 0.0223 0.0189 0.0243 0.0383 0.0422 0.0802 0.0563 0.0339 0.0554 0.1204 0.1347 0.2250 0.2380 0.4226 0.2652 0.3500 0.3430 0.1517 0.5621 0.6503 1.8345 0.9531 0.3689 0.2947 2.0820 0.3424 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