Gaussian 09 GINC-KIMIK2078 CBGUSER 000257104 EM64L-G09RevD.01 23-Feb-2018 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 254.2422999999999 0 1 AuxInfo=1/0/N:13,10,9,6,7,19,17,18,15,16,5,12,14,11,8,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:40SO1NCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s7;s6;s3;s1s11;s9;s11;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s3;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15523.inp" -scrdir="/scratch/" chk=000257104.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 000257104 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 32 16 14 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 31.9720718 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 4 12 8 8 11 31 5 6 8 7 20 21 10 22 23 9 24 25 13 26 27 28 29 30 12 14 32 33 34 35 15 16 17 36 18 37 19 38 19 39 40 1.8305 1.7374 1.2171 1.4183 1.4204 1.0272 1.5358 1.5346 1.5252 1.5353 1.1102 1.1105 1.5245 1.1148 1.1099 1.5347 1.1088 1.1082 1.5268 1.1077 1.1078 1.0999 1.0966 1.0964 1.3443 1.4859 1.0874 1.0962 1.0964 1.0957 1.4028 1.4029 1.3974 1.0903 1.3973 1.0898 1.3988 1.0894 1.399 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 11 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 10 10 22 5 5 5 9 9 24 2 2 3 7 7 7 13 13 26 6 6 6 28 28 29 3 3 12 1 1 11 9 9 9 33 33 34 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 11 31 31 5 6 8 6 8 8 7 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 3 4 4 13 26 27 26 27 27 28 29 30 29 30 30 12 14 14 11 32 32 33 34 35 34 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 103.1061 126.6135 116.1613 117.1528 108.5573 105.3292 109.1593 112.4221 109.5525 111.6582 113.2255 109.965 109.2475 109.4386 109.4893 105.1599 114.4314 108.1295 109.5259 108.6842 110.0202 105.6606 111.219 110.4171 110.126 109.9079 109.8568 105.1428 116.1733 124.9089 118.8029 111.5177 109.9744 109.972 109.6787 109.6951 105.8452 111.3701 112.815 110.7442 107.4798 106.9721 107.1764 122.4518 114.6934 122.8547 121.0688 115.47 123.4151 111.6632 111.6462 111.2203 107.2304 107.4083 107.4349 119.5871 120.2462 120.1658 119.7493 119.9615 120.289 119.7453 120.0799 120.1736 120.141 119.8488 120.0101 120.1448 119.8605 119.9948 120.0537 119.9768 119.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 4 4 11 11 31 31 8 8 31 31 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 3 3 14 14 3 3 12 12 11 11 16 16 11 11 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 1 1 1 1 1 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 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 12 12 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 8 11 32 2 4 2 4 12 14 12 14 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 33 34 35 33 34 35 33 34 35 1 32 1 32 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 -73.1336 166.2551 46.231 -30.8393 151.5474 -174.3969 9.3067 2.402 -173.8943 12.9589 -167.1785 -163.8121 16.0505 179.4191 56.6541 -58.2787 -64.4649 172.7701 57.8374 60.3012 -62.4638 -177.3966 -64.1072 174.629 59.9532 177.8528 56.5891 -58.0868 54.2526 -67.0112 178.313 144.6033 -39.4504 -96.6508 79.2955 28.5571 -155.4966 -178.3007 -56.0054 59.6701 -55.2445 67.0508 -177.2737 59.5318 -178.1729 -62.4974 -60.5359 60.43 -179.4429 60.422 -178.612 -58.485 175.6679 -63.3662 56.7609 -179.8207 58.2789 -57.9011 57.5899 -64.3105 179.5094 -57.6354 -179.5358 64.2842 60.3907 -59.6453 -179.6384 -177.5382 62.4258 -57.5673 -61.6886 178.2754 58.2822 3.0053 -179.5762 -176.846 0.5725 -119.318 61.0209 60.544 -119.1171 -179.6631 0.4811 -0.0017 -179.8575 179.5556 -0.0403 -0.1036 -179.6994 0.0656 -179.926 179.9209 -0.0707 0.1452 -179.8127 179.7407 -0.2172 -0.0242 179.9571 179.9674 -0.0513 -0.0818 179.9369 179.876 -0.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 229 240 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11431 LenP2D= 35844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.63D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00306 0.00310 0.00356 0.00412 0.00498 0.00685 0.00897 0.01412 0.01490 0.01704 0.01754 0.02027 0.02067 0.02096 0.02103 0.02108 0.02111 0.02115 0.02122 0.02149 0.02363 0.02988 0.03489 0.03511 0.03555 0.03690 0.04765 0.04798 0.04814 0.04829 0.05338 0.05482 0.05491 0.05558 0.05725 0.06172 0.08186 0.08353 0.08618 0.08926 0.09167 0.12098 0.12220 0.12452 0.12631 0.14781 0.15236 0.15821 0.15975 0.15989 0.15994 0.15998 0.15999 0.16000 0.16000 0.16008 0.16031 0.16161 0.16215 0.17600 0.18865 0.21421 0.21879 0.21965 0.21999 0.22048 0.22546 0.22806 0.23445 0.23533 0.24987 0.25057 0.25346 0.27235 0.28952 0.29013 0.29404 0.29632 0.29936 0.30216 0.31188 0.32138 0.32551 0.32595 0.32630 0.32747 0.32830 0.32841 0.32949 0.33817 0.34085 0.34096 0.34125 0.34172 0.34219 0.34763 0.34829 0.34886 0.34892 0.34929 0.35058 0.35713 0.40730 0.41537 0.41646 0.42556 0.43422 0.45279 0.45709 0.45767 0.47017 0.54433 0.90331 RFO step: Lambda=-1.11405400D-06. 1 2 3 0.00238520 0.00000289 0.00000000 0.00000177 0.00000035 0.00000035 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.67234 3.40815 2.39634 2.64225 2.68897 1.93796 2.94259 2.92375 2.91304 2.92772 2.09318 2.09400 2.91578 2.08854 2.09400 2.92222 2.09407 2.09293 2.91732 2.09632 2.09628 2.08455 2.08677 2.08874 2.58862 2.81010 2.06114 2.09059 2.09062 2.08907 2.68909 2.68979 2.66348 2.07050 2.66816 2.07206 2.67536 2.07047 2.67102 2.07050 2.06989 1.71562 2.25190 1.98200 2.04539 1.88490 1.86594 1.88815 1.95519 1.91816 1.94847 2.00368 1.90671 1.87361 1.90228 1.91240 1.85976 2.03025 1.86169 1.87812 1.89127 1.92370 1.87209 1.94945 1.92423 1.92225 1.90811 1.90204 1.85524 2.08813 2.13767 2.05493 1.96664 1.90655 1.90794 1.91254 1.91242 1.85435 1.93222 1.95637 1.91569 1.89255 1.88174 1.88307 2.10699 2.02259 2.15358 2.14435 2.01442 2.12370 1.93755 1.93727 1.94559 1.87703 1.88153 1.88209 2.10858 2.10738 2.06718 2.10704 2.08540 2.09033 2.10705 2.09067 2.08491 2.10106 2.08810 2.09388 2.09986 2.08820 2.09508 2.08409 2.09925 2.09983 -1.21175 2.96443 0.86363 -0.52653 2.57495 -3.02861 0.18632 0.01431 -3.05394 0.29933 -2.84849 -2.74057 0.39480 3.12672 0.98420 -1.02588 -1.10617 3.03450 1.02441 1.07052 -1.07199 -3.08208 -0.97413 -3.08594 1.19298 -3.03573 1.13564 -0.86862 1.08766 -1.02416 -3.02842 2.43136 -0.78580 -1.79765 1.26838 0.38292 -2.83424 -3.05486 -0.92967 1.11222 -0.90997 1.21523 -3.02607 1.11890 -3.03909 -0.99720 -1.04110 1.07455 -3.11639 1.05489 -3.11264 -1.02040 3.09858 -1.06895 1.02329 -3.12564 1.02752 -0.99477 1.02308 -1.10695 -3.12924 -0.99786 -3.12789 1.13301 1.04313 -1.04362 3.14109 -3.11342 1.08302 -1.01545 -1.08521 3.11123 1.01275 -0.00330 -3.10232 -3.13818 0.04598 -2.56982 0.56137 0.56537 -2.58663 -3.13818 0.03465 0.01358 -3.09677 -3.13613 0.04146 -0.00470 -3.11030 -0.01341 -3.13751 3.09685 -0.02725 -0.00441 -3.13610 3.10131 -0.03039 0.00408 -3.13217 3.12811 -0.00813 0.00478 3.14102 3.13643 -0.01051 -0.00006 0.00013 -0.00003 -0.00009 -0.00006 0.00001 -0.00005 0.00011 0.00013 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00016 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 0.00000 -0.00006 0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00006 -0.00004 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00007 -0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00004 -0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00005 0.00008 0.00001 0.00004 0.00000 -0.00014 0.00008 -0.00015 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0.00001 -0.00003 0.00002 0.00001 -0.00014 0.00017 -0.00025 0.00001 0.00047 -0.00009 -0.00039 -0.00031 0.00004 0.00028 -0.00032 0.00054 -0.00016 0.00017 -0.00021 0.00000 0.00025 0.00011 -0.00025 0.00046 -0.00042 -0.00016 -0.00004 0.00002 -0.00010 0.00002 0.00006 0.00005 -0.00004 0.00056 -0.00060 0.00001 0.00001 0.00006 0.00003 -0.00005 -0.00007 0.00013 -0.00019 0.00004 0.00013 -0.00009 -0.00002 -0.00019 0.00023 -0.00004 0.00013 0.00064 -0.00076 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00022 0.00018 0.00004 0.00000 -0.00024 0.00024 -0.00003 -0.00012 0.00014 -0.00006 0.00006 0.00000 0.00000 -0.00010 0.00010 0.00006 -0.00008 0.00002 0.00082 0.00098 0.00091 0.00010 0.00060 0.00065 0.00177 -0.00019 0.00093 -0.00058 -0.00063 0.00029 0.00024 0.00163 0.00121 0.00102 0.00163 0.00121 0.00102 0.00180 0.00138 0.00119 0.00163 0.00079 0.00104 0.00129 0.00045 0.00070 0.00126 0.00042 0.00067 -0.00057 -0.00176 -0.00021 -0.00139 -0.00038 -0.00157 -0.00060 -0.00060 -0.00059 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00168 0.00180 0.00168 0.00234 0.00247 0.00235 0.00218 0.00230 0.00218 0.00051 0.00045 0.00050 0.00051 0.00045 0.00050 0.00041 0.00035 0.00040 -0.00046 -0.00041 -0.00046 -0.00041 -0.00037 -0.00042 -0.00050 -0.00046 -0.00051 -0.00043 -0.00100 -0.00038 -0.00095 -0.00064 -0.00023 -0.00069 -0.00028 -0.00002 0.00011 -0.00042 -0.00029 -0.00048 -0.00017 -0.00008 0.00023 0.00061 0.00054 0.00046 0.00040 0.00041 0.00069 0.00010 0.00038 -0.00027 -0.00026 -0.00021 -0.00019 -0.00023 -0.00025 -0.00051 -0.00053 -0.00026 0.00020 -0.00008 -0.00010 -0.00004 0.00002 -0.00015 0.00022 0.00020 -0.00004 0.00001 0.00001 0.00007 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00002 0.00021 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00006 -0.00002 -0.00008 -0.00001 -0.00005 -0.00001 0.00000 -0.00023 -0.00005 0.00002 0.00001 0.00001 0.00006 -0.00025 -0.00012 -0.00012 0.00041 -0.00016 0.00014 -0.00005 0.00013 -0.00008 0.00002 0.00018 0.00012 -0.00024 0.00029 -0.00028 -0.00009 -0.00013 0.00006 0.00000 0.00001 0.00005 0.00002 -0.00008 0.00014 -0.00053 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00015 -0.00001 0.00012 0.00000 -0.00001 0.00003 0.00010 -0.00013 0.00008 0.00027 -0.00036 -0.00002 -0.00001 -0.00005 0.00000 0.00003 0.00005 -0.00006 0.00006 0.00000 0.00000 -0.00013 0.00013 -0.00001 -0.00007 0.00006 -0.00004 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00007 -0.00003 -0.00004 0.00105 0.00116 0.00078 0.00067 0.00039 -0.00397 0.00265 -0.00423 0.00240 -0.00106 -0.00105 -0.00080 -0.00079 0.00022 0.00004 -0.00002 0.00023 0.00005 -0.00001 0.00058 0.00040 0.00034 0.00166 0.00107 0.00124 0.00168 0.00109 0.00125 0.00162 0.00103 0.00120 0.00453 -0.00231 0.00433 -0.00251 0.00438 -0.00246 -0.00071 -0.00074 -0.00069 -0.00053 -0.00057 -0.00051 -0.00048 -0.00051 -0.00045 0.00017 0.00026 0.00014 0.00067 0.00076 0.00064 0.00058 0.00067 0.00055 0.00021 0.00019 0.00017 0.00022 0.00019 0.00018 0.00015 0.00013 0.00012 -0.00009 -0.00008 -0.00010 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00075 -0.00047 -0.00076 -0.00048 0.00117 0.00121 0.00118 0.00122 -0.00001 0.00015 -0.00005 0.00011 -0.00026 0.00008 -0.00022 0.00012 0.00027 0.00028 0.00011 0.00011 0.00027 0.00050 -0.00007 0.00016 -0.00022 -0.00017 -0.00023 -0.00018 -0.00005 -0.00009 -0.00028 -0.00033 3.67208 3.40835 2.39627 2.64215 2.68893 1.93798 2.94244 2.92396 2.91323 2.92768 2.09319 2.09401 2.91585 2.08854 2.09403 2.92220 2.09407 2.09296 2.91731 2.09633 2.09628 2.08448 2.08676 2.08874 2.58864 2.81031 2.06113 2.09059 2.09062 2.08905 2.68909 2.68979 2.66347 2.07047 2.66810 2.07205 2.67528 2.07046 2.67096 2.07050 2.06989 1.71539 2.25185 1.98202 2.04540 1.88492 1.86600 1.88790 1.95507 1.91804 1.94888 2.00352 1.90685 1.87356 1.90241 1.91233 1.85978 2.03044 1.86181 1.87788 1.89156 1.92342 1.87200 1.94932 1.92429 1.92224 1.90812 1.90209 1.85526 2.08805 2.13782 2.05440 1.96662 1.90657 1.90795 1.91256 1.91240 1.85434 1.93228 1.95621 1.91568 1.89267 1.88174 1.88306 2.10703 2.02269 2.15345 2.14443 2.01469 2.12334 1.93753 1.93727 1.94554 1.87704 1.88156 1.88213 2.10852 2.10743 2.06719 2.10704 2.08527 2.09045 2.10704 2.09061 2.08497 2.10102 2.08815 2.09388 2.09984 2.08822 2.09508 2.08417 2.09922 2.09979 -1.21070 2.96560 0.86441 -0.52586 2.57534 -3.03259 0.18897 0.01008 -3.05155 0.29827 -2.84954 -2.74137 0.39401 3.12694 0.98425 -1.02590 -1.10595 3.03455 1.02440 1.07110 -1.07159 -3.08174 -0.97246 -3.08486 1.19422 -3.03405 1.13674 -0.86737 1.08928 -1.02312 -3.02722 2.43589 -0.78811 -1.79331 1.26587 0.38730 -2.83670 -3.05557 -0.93041 1.11153 -0.91050 1.21466 -3.02658 1.11843 -3.03960 -0.99765 -1.04093 1.07481 -3.11626 1.05557 -3.11188 -1.01976 3.09916 -1.06828 1.02383 -3.12543 1.02770 -0.99460 1.02329 -1.10676 -3.12906 -0.99770 -3.12775 1.13313 1.04303 -1.04369 3.14099 -3.11348 1.08297 -1.01552 -1.08529 3.11117 1.01267 -0.00405 -3.10279 -3.13894 0.04550 -2.56864 0.56259 0.56655 -2.58540 -3.13819 0.03480 0.01353 -3.09667 -3.13639 0.04154 -0.00492 -3.11018 -0.01314 -3.13723 3.09696 -0.02713 -0.00414 -3.13560 3.10124 -0.03022 0.00386 -3.13234 3.12789 -0.00831 0.00473 3.14092 3.13615 -0.01084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000038 0.009305 0.002386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.544879e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 4 12 8 8 11 31 5 6 8 7 20 21 10 22 23 9 24 25 13 26 27 28 29 30 12 14 32 33 34 35 15 16 17 36 18 37 19 38 19 39 40 1.9433 1.8035 1.2681 1.3982 1.4229 1.0255 1.5572 1.5472 1.5415 1.5493 1.1077 1.1081 1.543 1.1052 1.1081 1.5464 1.1081 1.1075 1.5438 1.1093 1.1093 1.1031 1.1043 1.1053 1.3698 1.487 1.0907 1.1063 1.1063 1.1055 1.423 1.4234 1.4095 1.0957 1.4119 1.0965 1.4157 1.0956 1.4134 1.0957 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 8 8 11 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 10 10 22 5 5 5 9 9 24 2 2 3 7 7 7 13 13 26 6 6 6 28 28 29 3 3 12 1 1 11 9 9 9 33 33 34 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 11 31 31 5 6 8 6 8 8 7 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 3 4 4 13 26 27 26 27 27 28 29 30 29 30 30 12 14 14 11 32 32 33 34 35 34 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 98.2978 129.0242 113.5602 117.1923 107.9971 106.9107 108.183 112.0241 109.9023 111.6389 114.8023 109.2464 107.3497 108.9923 109.5727 106.5565 116.325 106.6669 107.6084 108.3618 110.2196 107.263 111.6951 110.2504 110.1368 109.3268 108.9787 106.2973 119.6408 122.4796 117.739 112.6804 109.2371 109.317 109.5806 109.5737 106.2462 110.7082 112.0917 109.7609 108.4349 107.8159 107.8922 120.7219 115.8858 123.3913 122.8619 115.4177 121.6793 111.0135 110.9975 111.474 107.5461 107.8039 107.8355 120.8126 120.7439 118.4408 120.7245 119.4846 119.7668 120.7248 119.7868 119.4566 120.3821 119.6396 119.9707 120.313 119.6451 120.0394 119.4098 120.2782 120.3112 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 4 4 11 11 31 31 8 8 31 31 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 3 3 14 14 3 3 12 12 11 11 16 16 11 11 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 1 1 1 1 1 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 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 12 12 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 6 8 11 32 2 4 2 4 12 14 12 14 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 33 34 35 33 34 35 33 34 35 1 32 1 32 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 -69.4282 169.8496 49.4825 -30.1681 147.5338 -173.5268 10.6753 0.8198 -174.9781 17.1501 -163.2065 -157.0232 22.6201 179.1479 56.3908 -58.7787 -63.3789 173.864 58.6945 61.3365 -61.4206 -176.59 -55.8134 -176.8113 68.3529 -173.9345 65.0676 -49.7682 62.3181 -58.6798 -173.5156 139.3066 -45.0231 -102.9975 72.6728 21.9398 -162.3899 -175.0308 -53.2661 63.7255 -52.1372 69.6275 -173.3809 64.1084 -174.1269 -57.1353 -59.6506 61.5673 -178.5561 60.4409 -178.3412 -58.4647 177.5356 -61.2465 58.6301 -179.0861 58.8723 -56.9963 58.6181 -63.4235 -179.2921 -57.173 -179.2147 64.9167 59.7667 -59.7948 179.9713 -178.3858 62.0527 -58.1812 -62.1781 178.2604 58.0265 -0.1888 -177.7497 -179.8045 2.6346 -147.2396 32.1644 32.3932 -148.2028 -179.8046 1.9855 0.778 -177.4319 -179.6872 2.3753 -0.2694 -178.2069 -0.7686 -179.7661 177.4363 -1.5612 -0.2526 -179.6853 177.6917 -1.741 0.2335 -179.4601 179.2277 -0.4659 0.2736 179.9672 179.7041 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 254.2422999999999 AuxInfo=1/0/N:13,10,9,6,7,19,17,18,15,16,5,12,14,11,8,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:40SO1NCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s7;s6;s3;s1s11;s9;s11;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s3;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.842647 0.000000 3.017869 2.239551 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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 H 1S 2S 21 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|21 H 1S|2S|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 0.74101 1.22739 0.97733 1.00763 1.07108 0.85648 1.79208 1.80285 1.80290 0.21137 0.21029 0.21018 0.62624 0.75671 0.75835 0.31141 0.65608 0.66961 1.13242 0.85923 0.96814 0.84661 1.27977 1.02998 1.10587 0.40256 0.36235 0.22319 1.15919 0.83103 0.82500 0.75891 0.97278 1.15357 0.98242 0.10215 0.47398 0.17321 1.17437 0.81383 0.70945 0.73298 0.86611 0.88379 0.83828 0.14633 0.05733 0.10985 1.17430 0.81407 0.72230 0.62449 0.91377 0.85405 0.89214 0.17043 -0.00643 0.16613 1.17426 0.81420 0.72176 0.63602 0.86024 0.88270 0.92464 0.13213 0.09063 0.15903 1.17427 0.81420 0.72235 0.62425 0.90462 0.86985 0.89425 0.15875 0.06766 0.14035 1.17451 0.81392 0.78760 0.24943 0.84720 0.73959 0.90876 0.10474 0.15887 0.05975 1.17428 0.81426 0.72370 0.60657 0.90397 0.86736 0.89049 0.15688 0.07711 0.14593 1.17418 0.81433 0.72156 0.69636 0.92822 0.87597 0.92663 0.21836 0.15020 0.21870 1.17430 0.81404 0.75816 0.25923 0.87358 0.87469 0.85171 -0.08892 0.12063 -0.08061 1.17422 0.81414 0.73428 0.69661 0.87025 0.85888 0.95074 0.16359 0.23560 0.23007 1.17422 0.81433 0.72616 0.67537 0.90828 0.90707 0.90453 0.20588 0.20067 0.19538 1.17432 0.81387 0.75310 0.43717 0.90933 0.91828 0.79407 -0.12187 -0.18154 0.22909 1.17437 0.81400 0.75430 0.53904 0.92004 0.93878 0.76595 0.03345 0.22301 0.23598 1.17436 0.81397 0.75227 0.54270 0.94196 0.91493 0.77007 0.16407 0.10157 0.23646 1.17439 0.81412 0.75646 0.50814 0.93863 0.92085 0.76106 0.09939 0.01848 0.23015 1.17439 0.81412 0.75684 0.50484 0.92012 0.93775 0.76267 -0.04808 0.15578 0.23681 1.17439 0.81414 0.75652 0.51848 0.94124 0.91437 0.76315 0.11970 0.00435 0.23149 0.51172 0.25821 0.50944 0.26400 0.50825 0.26154 0.51093 0.27278 0.51319 0.26141 0.51482 0.28604 0.51490 0.28945 0.51481 0.28712 0.51059 0.23308 0.51237 0.25670 0.51437 0.27066 0.48656 0.18197 0.50903 0.22092 0.51474 0.26968 0.51460 0.26856 0.51555 0.26566 0.51662 0.22500 0.51781 0.22695 0.51860 0.24740 0.51870 0.24765 0.51854 0.24569 1.9143 1.6204 1.2483 2.8015 -108.2873 -119.6577 -129.9709 -0.5293 -5.4302 -2.2947 11.0180 -0.3524 -10.6656 -0.5293 -5.4302 -2.2947 122.9963 43.8311 -13.8700 40.5887 7.1666 1.7946 34.1600 13.3959 -14.4549 -8.5009 -5626.6621 -2409.2323 -771.0790 33.7827 -8.5480 7.0767 73.9126 1.7002 57.9274 -1353.7635 -1231.8470 -538.3897 -9.2233 0.8587 -40.1453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.2422999999999 AuxInfo=1/0/N:13,10,9,6,7,19,17,18,15,16,5,12,14,11,8,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:40SO1NCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s7;s6;s3;s1s11;s9;s11;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s3;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.943441 0.000000 3.089202 2.305828 0.000000 1.943320 2.466525 2.517476 0.000000 2.840972 3.401351 3.163435 1.557153 0.000000 2.814147 2.856477 3.824357 1.547181 2.573980 0.000000 4.298128 3.462578 3.862182 2.617060 1.549282 3.161658 0.000000 2.832378 1.268091 1.398217 1.541513 2.536778 2.555190 3.096134 0.000000 5.382385 4.895216 4.948375 3.975561 2.561801 4.600240 1.546374 4.467031 0.000000 3.209588 3.220430 4.330581 2.625225 3.986576 1.542964 4.633793 3.156549 6.114132 0.000000 2.794678 3.659523 1.422943 3.031393 3.423689 4.498672 4.468676 2.546617 5.304338 5.035301 0.000000 1.803515 4.261491 2.427512 2.835626 3.275434 4.197476 4.650999 3.023401 5.482166 4.700219 1.369840 0.000000 6.783594 5.587907 6.016210 5.187334 3.945802 5.586521 2.572068 5.466676 1.543778 7.049831 6.567198 6.901552 0.000000 4.198477 4.750974 2.466502 4.450042 4.585721 5.943285 5.446328 3.803909 6.011549 6.492174 1.487039 2.515929 7.179304 0.000000 4.818209 6.010997 3.716642 5.521037 5.704797 6.983148 6.718122 5.023317 7.217276 7.399945 2.530623 3.043213 8.452122 1.423003 0.000000 5.281021 4.917155 2.919976 5.074213 4.989044 6.548001 5.472371 4.210022 5.858339 7.223351 2.530082 3.741041 6.795683 1.423375 2.445444 0.000000 6.216986 7.139024 4.877850 6.831175 6.890263 8.317842 7.773208 6.239538 8.109428 8.764415 3.825157 4.428677 9.246323 2.461891 1.409452 2.821322 0.000000 6.585122 6.246998 4.303340 6.479164 6.316715 7.959268 6.732523 5.607638 6.936361 8.617201 3.827216 4.937369 7.769715 2.464370 2.822713 1.411930 2.442826 0.000000 6.989413 7.247462 5.121754 7.248806 7.161306 8.754200 7.788018 6.492148 7.994067 9.312571 4.339592 5.221696 8.949483 2.852557 2.451387 2.450693 1.415741 1.413442 0.000000 2.955315 3.815286 2.881920 2.188320 1.107665 3.520753 2.178112 2.780692 2.733410 4.795356 2.794863 2.755567 4.194536 3.741199 4.824869 4.127884 5.937250 5.393330 6.186121 0.000000 2.949292 4.341266 4.122814 2.163722 1.108097 2.772958 2.185953 3.478460 2.838169 4.192174 4.166938 3.681484 4.259183 5.339362 6.305537 5.870007 7.511902 7.156994 7.893373 1.776042 0.000000 3.796206 2.626188 4.116867 2.143855 2.812356 1.105209 2.810906 2.741254 4.281213 2.162549 5.022417 4.963182 5.002073 6.381034 7.551701 6.767369 8.822329 8.164460 9.099861 3.825977 3.163339 0.000000 3.019062 3.919721 4.649873 2.158450 2.704173 1.108096 3.367219 3.490360 4.591771 2.188712 5.099004 4.562161 5.631265 6.539002 7.499409 7.206577 8.845564 8.602877 9.343409 3.702809 2.441628 1.782199 0.000000 4.621046 2.822431 3.405377 2.829951 2.194698 3.470058 1.108135 2.712188 2.180248 4.760401 4.267181 4.758227 2.804123 5.131449 6.497664 4.963672 7.485022 6.206145 7.368447 2.584374 3.104688 2.976143 3.975829 0.000000 4.670466 3.662716 4.575671 2.907553 2.192790 2.866619 1.107531 3.541491 2.175285 4.320561 5.298295 5.367867 2.787026 6.397390 7.660198 6.482528 8.772908 7.771996 8.830554 3.096895 2.508234 2.271469 2.950636 1.772963 0.000000 5.415471 5.111595 4.698730 4.224428 2.789914 5.157163 2.179969 4.540185 1.109325 6.622980 4.865252 5.152452 2.182136 5.338045 6.495336 5.081445 7.269862 6.049526 7.082813 2.500068 3.192943 4.969565 5.233629 2.530329 3.090283 0.000000 5.440998 5.618605 5.597494 4.266516 2.776131 4.764916 2.180990 5.073531 1.109305 6.307007 5.778323 5.703506 2.182032 6.552701 7.644249 6.565825 8.577233 7.640794 8.584062 3.012296 2.598907 4.580865 4.494903 3.094718 2.536149 1.774741 0.000000 3.606105 2.621979 3.959100 2.898559 4.358669 2.191180 4.881826 2.847125 6.418170 1.103097 4.860065 4.788409 7.269167 6.232944 7.179006 6.873423 8.492165 8.235656 8.967027 5.056464 4.804603 2.510158 3.107024 4.753967 4.667503 6.848110 6.783051 0.000000 2.781879 3.929306 4.526249 2.934547 4.328057 2.209469 5.264154 3.591204 6.676242 1.104271 4.954655 4.383788 7.763258 6.411486 7.135356 7.328944 8.529373 8.693025 9.232391 5.001455 4.402372 3.100398 2.566318 5.474731 5.073697 7.088560 6.772922 1.790709 0.000000 4.202226 3.998816 5.377198 3.558601 4.753140 2.180750 5.207598 4.133422 6.653003 1.105313 6.128016 5.771790 7.451251 7.584571 8.504545 8.274900 9.868944 9.673191 10.401766 5.668624 4.834543 2.484028 2.515059 5.385143 4.676355 7.293460 6.781574 1.784554 1.786368 0.000000 4.065322 2.440713 1.025524 3.417477 4.032791 4.582787 4.472373 2.037893 5.510337 4.959339 2.100039 3.303339 6.400597 2.612388 3.860893 2.699054 4.830296 3.963197 4.879033 3.737718 5.052215 4.721607 5.497413 3.797150 5.176090 5.211852 6.282900 4.392950 5.230443 5.960953 0.000000 2.476071 5.349064 3.428350 3.791863 4.012304 5.102323 5.432146 4.105962 6.063666 5.599087 2.152996 1.090706 7.537071 2.779204 2.828744 4.089286 4.130259 5.080868 5.104404 3.361557 4.222168 5.921413 5.311238 5.637055 6.184489 5.632385 6.161164 5.769710 5.153436 6.640577 4.225113 0.000000 7.052389 5.753835 6.529982 5.372607 4.268824 5.459159 2.837867 5.766882 2.198176 6.882422 7.185135 7.428767 1.106294 7.949638 9.240863 7.656655 10.121280 8.706779 9.889383 4.761689 4.455956 4.758028 5.421883 3.168188 2.599272 3.108585 2.548978 7.163856 7.667306 7.123853 6.944225 8.117527 0.000000 7.033122 5.258380 5.774371 5.339891 4.278297 5.807672 2.837848 5.302053 2.197985 7.175934 6.469766 7.012451 1.106307 6.976686 8.310048 6.421767 9.033431 7.341575 8.610693 4.453672 4.828841 5.136716 6.052670 2.617471 3.146171 2.548043 3.108353 7.227209 7.950121 7.616756 5.987628 7.721636 1.784867 0.000000 7.585601 6.631411 6.865931 6.117135 4.760059 6.582526 3.536295 6.436944 2.203377 8.074913 7.280741 7.592980 1.105486 7.758808 8.965320 7.306193 9.657281 8.149736 9.295964 4.861146 4.957036 6.055042 6.541968 3.819674 3.805138 2.529913 2.528822 8.330806 8.740835 8.481187 7.245941 8.121022 1.787140 1.787511 0.000000 4.448197 6.265218 4.032901 5.515127 5.847757 6.891611 7.041438 5.207889 7.632904 7.175185 2.743381 2.787156 8.965700 2.181787 1.095663 3.439711 2.172652 3.917825 3.441367 5.053327 6.315472 7.594732 7.335727 6.936095 7.908118 6.998815 7.947039 7.030693 6.755235 8.269027 4.337176 2.345056 9.683548 8.917401 9.514154 0.000000 5.298239 4.270692 2.644479 4.687697 4.511789 6.087194 4.724995 3.727923 5.119633 6.863878 2.748100 4.017639 5.915284 2.186077 3.442633 1.096490 3.917346 2.172210 3.439223 3.764690 5.488256 6.143987 6.786883 4.087596 5.717522 4.404898 5.944480 6.491577 7.129670 7.859443 2.342146 4.569389 6.760508 5.448250 6.472069 4.351671 0.000000 6.861467 8.099103 5.828628 7.683982 7.780611 9.145553 8.749758 7.170102 9.072473 9.517619 4.700340 5.104990 10.252194 3.450566 2.171269 3.916925 1.095648 3.437228 2.180493 6.828393 8.322323 9.721837 9.628624 8.514967 9.737736 8.227639 9.473346 9.271767 9.183740 10.621637 5.814322 4.633327 11.126225 10.080392 10.635930 2.495397 5.012993 0.000000 7.444624 6.661761 4.959687 7.118017 6.853670 8.556843 7.043243 6.171954 7.125299 9.275649 4.702099 5.873830 7.762739 3.452892 3.918362 2.173569 3.438098 1.095664 2.179174 5.964128 7.738233 8.636959 9.225249 6.425849 8.078757 6.215989 7.909100 8.852722 9.453025 10.296496 4.503129 6.082168 8.732873 7.225703 8.073721 5.013456 2.493258 4.346258 0.000000 8.072578 8.267450 6.188099 8.333493 8.199999 9.840133 8.769022 7.556519 8.883572 10.400025 5.434925 6.295252 9.767900 3.947892 3.443886 3.444050 2.183536 2.181817 1.095338 7.205996 8.923204 10.163666 10.427587 8.328896 9.825934 7.927064 9.478762 10.034020 10.319876 11.487988 5.886090 6.117149 10.744442 9.395569 10.042056 4.345248 4.343393 2.515363 2.514762 0.000000 0.4450972 0.2122371 0.1693366 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11426 LenP2D= 35758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.02D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1148.79423219797 -1148.78570201904 0.008530178931 -1149.07608792111 -0.290385902074 -1148.94253474402 0.133553177097 -1149.21471894930 -0.272184205280 -1149.23793268596 -0.023213736668 -1149.23983035917 -0.001897673209 -1149.24028064062 -0.000450281447 -1149.24032346244 -0.000042821822 -1149.24032731629 -0.000003853846 -1149.24037641564 -0.000049099352 -1149.24038037924 -0.000003963596 -1149.24037931774 0.000001061494 -1149.24038060547 -0.000001287724 -1149.24038064143 -0.000000035960 -1149.24038064417 -0.000000002741 -1149.24038064431 -0.000000000138 -1149.24038064433 -0.000000000024 -1149.24038064432 0.000000000007 -1149.24038064 19 1.145198602676e+03 -5.819456739378e+03 1.961651063898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53152121e-01 6.37513566e-01 4.91114317e-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 16 8 7 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 -0.012555846 -0.038992680 0.032062812 -0.040506679 -0.001133662 -0.062262823 -0.003508673 -0.002201538 0.018393652 -0.005115846 0.009277800 -0.004259007 -0.001200417 0.008607732 0.002381933 -0.014162338 0.005017181 -0.006222341 0.000091237 0.001010603 -0.001500427 0.043745703 0.005507502 0.033260550 -0.000001731 -0.000138630 0.000986161 0.000140498 -0.008220939 -0.006051436 0.012855275 0.014084867 -0.018829070 0.012973854 -0.000164070 0.009129244 -0.001836881 0.005486443 0.000440687 -0.013205005 -0.006633271 0.004201772 0.002179853 -0.006818875 0.003176010 -0.003775316 0.005928196 -0.004292144 0.008834719 -0.006030616 0.001910476 0.000340065 0.010606528 -0.003051981 0.010809475 0.004216335 -0.001023371 0.000122130 -0.000790376 -0.001545102 -0.000290541 -0.002895335 -0.001851531 0.004942022 -0.003367718 0.002294405 0.003083297 0.001751203 0.000812387 0.000371000 0.001273863 0.001082394 -0.000561922 0.002031108 0.001694690 0.001468392 -0.000334935 -0.000356661 -0.000558293 -0.000972881 0.000677378 0.000382695 0.001257836 -0.001853052 0.002840282 -0.001907430 0.004007043 -0.005794333 -0.002029537 -0.000193323 -0.004793395 -0.001103825 0.001195697 0.003025818 0.001906841 -0.000118976 -0.005625023 -0.003342629 -0.000677365 0.003535734 0.000261436 -0.005390263 -0.001353522 0.006376367 0.002333270 -0.001506981 -0.003160812 0.000276887 -0.003629357 0.001917668 0.000012601 0.003594630 -0.002342972 0.000324908 0.000630072 0.004306770 -0.000673639 0.004015346 0.001756452 -0.000502445 0.062262823 0.010943632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.25947152123 -1149.25950229215 -0.000030770915 -1149.25950199476 0.000000297387 -1149.25950280852 -0.000000813756 -1149.25982592091 -0.000323112393 -1149.25982826255 -0.000002341640 -1149.25982614980 0.000002112755 -1149.25982908533 -0.000002935534 -1149.25982919011 -0.000000104782 -1149.25982919200 -0.000000001891 -1149.25982919223 -0.000000000223 -1149.25982919219 0.000000000035 -1149.25982919223 -0.000000000036 -1149.25982919 13 1.144214193868e+03 -5.782681340950e+03 1.943785419945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 -88.095689 -18.745557 -14.045916 -10.012249 -9.962446 -9.958542 -9.934850 -9.929236 -9.919492 -9.918978 -9.918547 -9.918042 -9.917452 -9.903065 -9.899956 -9.892165 -9.891621 -9.880956 -9.874789 -7.696706 -5.719512 -5.714987 -5.706523 -0.959846 -0.871175 -0.789588 -0.767759 -0.731889 -0.712958 -0.694477 -0.686891 -0.664743 -0.644717 -0.608517 -0.588765 -0.559790 -0.555952 -0.553579 -0.538450 -0.519004 -0.495099 -0.475135 -0.453415 -0.431413 -0.420796 -0.416675 -0.407359 -0.400961 -0.397630 -0.385488 -0.384326 -0.378597 -0.374400 -0.363113 -0.349301 -0.346890 -0.337292 -0.334936 -0.326977 -0.316702 -0.311710 -0.310437 -0.308488 -0.297692 -0.294581 -0.293768 -0.282837 -0.276382 -0.270859 -0.241244 -0.240289 -0.239015 -0.211576 -0.177921 -0.079214 -0.051072 -0.048181 0.004647 0.010357 0.031388 0.065740 0.082146 0.088203 0.091962 0.093156 0.104527 0.112899 0.116730 0.120481 0.126006 0.128174 0.134672 0.139530 0.150465 0.154145 0.154677 0.158173 0.165152 0.166504 0.174997 0.178175 0.181690 0.185192 0.190845 0.193674 0.199242 0.201164 0.209028 0.216736 0.223224 0.223638 0.229775 0.242442 0.250528 0.251835 0.255136 0.264284 0.271800 0.277289 0.278799 0.282161 0.288065 0.300891 0.305945 0.312862 0.325688 0.328748 0.331530 0.333048 0.346167 0.350970 0.355091 0.361309 0.366422 0.373012 0.376616 0.381338 0.385041 0.390250 0.396020 0.403856 0.411443 0.420576 0.425850 0.438510 0.441588 0.450391 0.457893 0.465784 0.472363 0.474454 0.485596 0.492468 0.511316 0.517571 0.522514 0.529195 0.532546 0.560838 0.576948 0.593024 0.596058 0.611328 0.616796 0.631496 0.646991 0.650464 0.660358 0.681657 0.706550 0.717054 0.740069 0.773006 0.784213 0.796533 0.812519 0.839458 0.866717 0.879378 0.898046 0.906213 0.918438 0.939268 0.948059 0.951280 0.966390 0.974315 0.981077 0.998332 1.026004 1.031909 1.040082 1.058262 1.062321 1.085898 1.096698 1.103786 1.111851 1.126503 1.133882 1.150766 1.162089 1.184062 1.191346 1.192718 1.203243 1.219551 1.255140 1.260602 1.282211 1.308580 1.318655 1.384562 1.449302 1.478639 1.517056 1.759211 5.144206 5.182802 5.298122 7.483465 22.284435 22.436558 22.478740 22.529416 22.542459 22.555381 22.580789 22.618207 22.634521 22.641556 22.669155 22.671730 22.677719 22.688780 22.702188 22.763969 31.511036 41.579261 191.737542 121.096029 29.117012 22.044015 15.956888 15.956093 15.958989 15.954423 15.954395 15.954594 15.955844 15.955548 15.954855 15.956267 15.956906 15.957619 15.958888 15.957640 15.957640 15.956981 18.392792 17.453319 17.460347 17.472256 2.431242 2.070625 1.527705 1.564337 1.712343 1.442512 1.600019 1.624354 1.419108 1.741012 1.656327 1.669773 1.447402 1.414373 1.526809 1.539774 1.259243 1.224123 1.335023 1.327043 1.439746 0.995389 1.289068 1.314764 1.251156 1.350557 1.196012 1.171862 1.313767 1.338772 1.425450 1.161771 1.437339 1.116205 1.329525 1.482896 1.455765 1.447987 1.229102 1.294963 1.256977 1.215018 1.279308 1.184402 1.277835 1.581780 1.806136 1.334498 1.184261 2.298312 1.773987 1.678835 1.371474 1.857459 2.104740 1.798809 2.158945 1.355009 1.219920 1.194994 1.229331 1.264204 1.217694 1.294239 1.107908 1.126326 1.150900 1.352788 1.296057 1.213472 1.397853 1.352614 1.260043 1.249150 1.336023 1.232815 1.343353 1.174446 1.284897 1.228515 1.161796 1.155267 1.226507 1.041854 1.422982 1.186836 1.463815 1.354561 1.285300 1.481405 1.400304 1.587060 1.280039 1.309427 1.528171 1.357866 1.475657 1.318234 1.340283 1.540513 1.576399 1.605060 1.368801 1.993267 1.550439 1.571989 1.751149 1.752233 1.626068 1.732951 1.904981 1.495960 1.799077 1.739020 2.048696 1.726807 2.061307 1.980156 1.823098 2.194018 2.346762 2.066057 2.004304 2.061343 2.260066 2.019170 2.167920 2.205414 2.463010 2.346923 2.087670 2.033463 1.905433 2.206688 2.494291 2.685485 2.102415 2.101911 2.059281 3.199794 2.116939 2.096260 2.096915 2.422495 2.159589 2.336502 2.323486 2.718864 2.427650 2.334689 2.453284 2.715374 2.593276 2.747734 2.995256 2.985838 2.909855 2.902180 2.870862 2.966018 3.031707 2.905572 3.030703 2.846083 3.052246 3.081646 2.893531 2.889435 2.815609 2.917082 2.967927 2.629036 2.623606 2.710776 2.677405 2.710706 2.667798 2.561746 2.741643 2.722651 2.807575 2.895429 2.628312 2.875889 2.708246 2.769591 2.715753 2.773453 2.750924 2.817649 3.149182 2.899246 3.632985 5.251636 13.854214 13.874044 13.870394 29.774568 57.407853 57.411167 57.403926 57.407984 57.406052 57.413558 57.403039 57.403758 57.402128 57.394336 57.395981 57.380999 57.376976 57.386892 57.392961 57.379804 80.072462 105.841271 495.298769 1.144214193868D+03 PT4003.400S 2018-02-23T09:57:28.000+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 S O N 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 0.311007 -0.210117 -0.432234 -0.332325 -0.325248 -0.395616 -0.370551 0.155630 -0.360556 -0.724510 0.443189 -0.728366 -0.711883 0.274185 -0.398924 -0.412375 -0.221663 -0.215233 -0.237838 0.230075 0.226559 0.230213 0.216289 0.225405 0.199134 0.195651 0.198072 0.256332 0.230929 0.214976 0.331473 0.270051 0.215582 0.216849 0.218788 0.258387 0.255235 0.234003 0.233653 0.235770 0.00000 -9.95854 -9.93485 -9.92924 -9.91949 -9.91898 -9.91855 -9.91804 -9.91745 -9.90306 -9.89996 -9.89216 -9.89162 -9.88096 -9.87479 -7.69671 -5.71951 -5.71499 -5.70652 -0.95985 -0.87118 -0.78959 -0.76776 -0.73189 -0.71296 -0.69448 -0.68689 -0.66474 -0.64472 -0.60852 -0.58876 -0.55979 -0.55595 -0.55358 -0.53845 -0.51900 -0.49510 -0.47513 -0.45342 -0.43141 -0.42080 -0.41668 -0.40736 -0.40096 -0.39763 -0.38549 -0.38433 -0.37860 -0.37440 -0.36311 -0.34930 -0.34689 -0.33729 -0.33494 -0.32698 -0.31670 -0.31171 -0.31044 -0.30849 -0.29769 -0.29458 -0.29377 -0.28284 -0.27638 -0.27086 -0.24124 -0.24029 -0.23901 -0.21158 -0.17792 -0.07921 -0.05107 -0.04818 0.00465 0.01036 0.03139 0.06574 0.08215 0.08820 0.09196 0.09316 0.10453 0.11290 0.11673 0.12048 0.12601 0.12817 0.13467 0.13953 0.15046 0.15415 0.15468 0.15817 0.16515 0.16650 0.17500 0.17817 0.18169 0.18519 0.19085 0.19367 0.19924 0.20116 0.20903 0.21674 0.22322 0.22364 0.22977 0.24244 0.25053 0.25183 0.25514 0.26428 0.27180 0.27729 0.27880 0.28216 0.28806 0.30089 0.30595 0.31286 0.32569 0.32875 0.33153 0.33305 0.34617 0.35097 0.35509 0.36131 0.36642 0.37301 0.37662 0.38134 0.38504 0.39025 0.39602 0.40386 0.41144 0.42058 0.42585 0.43851 0.44159 0.45039 0.45789 0.46578 0.47236 0.47445 0.48560 0.49247 0.51132 0.51757 0.52251 0.52919 0.53255 0.56084 0.57695 0.59302 0.59606 0.61133 0.61680 0.63150 0.64699 0.65046 0.66036 0.68166 0.70655 0.71705 0.74007 0.77301 0.78421 0.79653 0.81252 0.83946 0.86672 0.87938 0.89805 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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 H 1S 2S 21 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|21 H 1S|2S|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 0.74107 1.22731 0.97845 1.00714 1.07799 0.87681 1.79081 1.80073 1.80315 0.21193 0.21090 0.21043 0.60385 0.72462 0.75647 0.35639 0.64895 0.72420 1.13252 0.85915 0.97214 0.86816 1.25494 1.03556 1.08365 0.40886 0.38101 0.25120 1.15915 0.83106 0.82290 0.75791 0.97810 1.15388 0.98772 0.11043 0.46352 0.16065 1.17454 0.81382 0.71296 0.73469 0.84909 0.84947 0.81569 0.14813 0.05093 0.11901 1.17432 0.81409 0.72243 0.63617 0.91912 0.84474 0.88685 0.17764 -0.01393 0.16520 1.17428 0.81421 0.72290 0.64543 0.84994 0.88356 0.92778 0.13303 0.09329 0.14896 1.17429 0.81422 0.72279 0.62968 0.90581 0.85806 0.89450 0.16871 0.05440 0.14606 1.17456 0.81398 0.78639 0.27075 0.84249 0.73094 0.89427 0.11966 0.17234 0.05784 1.17431 0.81427 0.72342 0.61424 0.90395 0.85656 0.88932 0.16451 0.06395 0.15211 1.17422 0.81434 0.72171 0.70414 0.92397 0.86283 0.92495 0.21561 0.14595 0.22544 1.17434 0.81406 0.76010 0.27851 0.86442 0.87542 0.84204 -0.06464 0.07785 -0.10020 1.17431 0.81414 0.72996 0.74580 0.85023 0.83453 0.93879 0.17311 0.21988 0.22860 1.17426 0.81436 0.72465 0.68654 0.90295 0.89445 0.90286 0.20653 0.18872 0.20342 1.17436 0.81389 0.75342 0.46073 0.89411 0.87332 0.83496 -0.11405 -0.09755 0.09493 1.17438 0.81403 0.75205 0.55690 0.90316 0.89247 0.81646 0.04149 0.20608 0.22590 1.17438 0.81403 0.74907 0.56335 0.92724 0.86445 0.82242 0.17186 0.10497 0.22302 1.17442 0.81413 0.75564 0.52619 0.92355 0.86620 0.81360 0.11060 0.06271 0.18213 1.17442 0.81414 0.75622 0.52360 0.90305 0.88284 0.81693 -0.02499 0.18100 0.19785 1.17442 0.81417 0.75625 0.52856 0.92459 0.86707 0.80930 0.12067 0.09065 0.15255 0.51200 0.25844 0.51060 0.26496 0.50992 0.25006 0.51254 0.28044 0.51315 0.26715 0.51481 0.28103 0.51399 0.28947 0.51403 0.28934 0.50894 0.23729 0.51027 0.26682 0.51077 0.27805 0.48814 0.17958 0.50959 0.23585 0.51075 0.27747 0.51072 0.27651 0.51129 0.27212 0.51572 0.23890 0.51544 0.23496 0.51564 0.25468 0.51567 0.25443 0.51538 0.25131 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 S O N 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 0.248811 -0.247193 -0.425327 -0.268310 -0.326634 -0.393377 -0.368503 0.136770 -0.356627 -0.713166 0.478102 -0.709343 -0.698751 0.311884 -0.382919 -0.414784 -0.229177 -0.225049 -0.238223 0.229559 0.224446 0.240023 0.207022 0.219701 0.204160 0.196536 0.196633 0.253772 0.222914 0.211185 0.332281 0.254562 0.211787 0.212771 0.216593 0.245379 0.249595 0.229676 0.229905 0.233314 0.00000 7.67355846e-01 7.43742295e-01 6.55846556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9504 1.8904 1.6670 3.1870 -108.9853 -122.7993 -128.3636 0.4371 -4.1941 -5.1787 11.0641 -2.7499 -8.3142 0.4371 -4.1941 -5.1787 121.7193 58.3432 -0.2297 35.3441 22.3888 19.6115 47.2077 20.9088 -13.3245 -14.1532 -5409.8656 -2654.4254 -873.7359 -69.2314 52.0715 -165.2735 52.2224 -37.7562 34.3130 -1367.7474 -1164.5292 -573.3687 -36.3011 -22.3320 -97.0482 0 -1149.2598292 5.226E-9 8.549E-5 8.2259006,-2.0444791,-6.1814214,0.3249767,-3.1182227,-3.8502605 C01 [X(C16H21N1O1S1)] 0.7673558 0.7437423 0.6558466 @ -0.000161174 -0.000028043 -0.000023921 -0.000018894 0.000316317 0.000039182 -0.000130338 0.000152329 0.000084537 0.000019517 0.000232950 0.000105027 0.000026522 -0.000014817 0.000032571 -0.000052656 -0.000014646 -0.000075283 -0.000012315 -0.000041381 -0.000030352 0.000246453 -0.000667157 -0.000174059 0.000020328 -0.000008112 0.000025782 0.000018290 -0.000091500 -0.000024683 -0.000131392 0.000021392 -0.000071092 0.000043764 0.000020516 0.000042938 -0.000008027 0.000021002 -0.000005148 0.000068934 0.000062252 0.000043687 0.000071619 0.000006598 0.000008550 0.000065052 0.000032891 -0.000044295 0.000001457 0.000030782 -0.000019565 0.000000357 -0.000029017 -0.000014269 -0.000063593 -0.000037106 0.000010737 0.000007747 -0.000011631 0.000000832 -0.000010132 0.000011214 0.000017838 -0.000015232 -0.000000112 0.000024995 0.000008814 0.000001607 0.000029442 0.000005320 0.000010418 -0.000001739 -0.000003011 -0.000000573 0.000007358 0.000003090 0.000004799 0.000000981 0.000001701 -0.000001286 0.000001168 -0.000036123 0.000009659 0.000041575 -0.000016475 0.000018855 0.000035694 -0.000001324 0.000004940 0.000013858 0.000009349 -0.000022022 -0.000008013 0.000040221 0.000019076 -0.000049348 0.000000026 -0.000007445 0.000007459 -0.000000731 -0.000005968 0.000004476 0.000006839 -0.000016867 0.000009885 -0.000007813 0.000013877 -0.000031984 0.000002824 -0.000005362 0.000011737 0.000002908 0.000001203 -0.000025287 0.000000784 0.000008714 0.000012271 -0.000002684 0.000001654 -0.000013542 254.2422999999999 AuxInfo=1/0/N:13,10,9,6,7,19,17,18,15,16,5,12,14,11,8,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:40SO1NCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s7;s6;s3;s1s11;s9;s11;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s3;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000257104 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.2422999999999 0 1 AuxInfo=1/0/N:13,10,9,6,7,19,17,18,15,16,5,12,14,11,8,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:40SO1NCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s7;s6;s3;s1s11;s9;s11;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s3;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16152.inp" -scrdir="/scratch/" chk=000257104-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 000257104 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 32 16 14 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 31.9720718 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000822 0.000119 0.090375 0.022007 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.042178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.4218776590 240 552 240 74 74 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 40 40 40 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 0 254.2422999999999 AuxInfo=1/0/N:13,10,9,6,7,19,17,18,15,16,5,12,14,11,8,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:40SO1NCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s7;s6;s3;s1s11;s9;s11;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s3;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.943441 0.000000 3.089202 2.305827 0.000000 1.943320 2.466525 2.517476 0.000000 2.840972 3.401351 3.163436 1.557153 0.000000 2.814147 2.856477 3.824357 1.547181 2.573981 0.000000 4.298128 3.462578 3.862181 2.617059 1.549282 3.161659 0.000000 2.832378 1.268090 1.398216 1.541514 2.536778 2.555191 3.096134 0.000000 5.382385 4.895215 4.948376 3.975560 2.561801 4.600240 1.546374 4.467031 0.000000 3.209588 3.220430 4.330580 2.625225 3.986577 1.542963 4.633793 3.156549 6.114131 0.000000 2.794678 3.659523 1.422944 3.031393 3.423689 4.498672 4.468676 2.546617 5.304338 5.035301 0.000000 1.803515 4.261491 2.427513 2.835627 3.275434 4.197476 4.651000 3.023402 5.482166 4.700219 1.369841 0.000000 6.783594 5.587906 6.016210 5.187333 3.945802 5.586521 2.572068 5.466675 1.543779 7.049830 6.567199 6.901553 0.000000 4.198477 4.750974 2.466502 4.450042 4.585720 5.943285 5.446328 3.803909 6.011549 6.492174 1.487040 2.515929 7.179304 0.000000 4.818208 6.010997 3.716642 5.521037 5.704797 6.983147 6.718122 5.023316 7.217275 7.399945 2.530623 3.043212 8.452122 1.423003 0.000000 5.281021 4.917155 2.919976 5.074213 4.989044 6.548001 5.472371 4.210022 5.858340 7.223351 2.530083 3.741041 6.795684 1.423374 2.445443 0.000000 6.216985 7.139023 4.877851 6.831174 6.890262 8.317842 7.773207 6.239537 8.109428 8.764415 3.825156 4.428677 9.246323 2.461891 1.409452 2.821322 0.000000 6.585122 6.246998 4.303340 6.479164 6.316714 7.959268 6.732522 5.607637 6.936361 8.617201 3.827216 4.937370 7.769715 2.464370 2.822713 1.411930 2.442827 0.000000 6.989413 7.247461 5.121754 7.248807 7.161306 8.754201 7.788018 6.492148 7.994068 9.312572 4.339592 5.221696 8.949484 2.852557 2.451388 2.450692 1.415742 1.413442 0.000000 2.955315 3.815286 2.881920 2.188321 1.107665 3.520753 2.178111 2.780692 2.733409 4.795356 2.794864 2.755568 4.194536 3.741199 4.824869 4.127884 5.937250 5.393330 6.186121 0.000000 2.949293 4.341266 4.122814 2.163721 1.108097 2.772959 2.185953 3.478460 2.838168 4.192174 4.166939 3.681485 4.259182 5.339362 6.305537 5.870007 7.511902 7.156994 7.893373 1.776042 0.000000 3.796206 2.626188 4.116867 2.143854 2.812356 1.105209 2.810906 2.741255 4.281213 2.162549 5.022417 4.963182 5.002072 6.381034 7.551701 6.767369 8.822329 8.164460 9.099861 3.825977 3.163339 0.000000 3.019062 3.919721 4.649873 2.158450 2.704174 1.108096 3.367219 3.490361 4.591771 2.188712 5.099004 4.562161 5.631265 6.539002 7.499408 7.206577 8.845563 8.602877 9.343409 3.702809 2.441628 1.782199 0.000000 4.621046 2.822431 3.405377 2.829951 2.194698 3.470059 1.108134 2.712188 2.180248 4.760401 4.267181 4.758228 2.804123 5.131449 6.497664 4.963672 7.485022 6.206145 7.368447 2.584373 3.104687 2.976144 3.975830 0.000000 4.670466 3.662716 4.575671 2.907552 2.192790 2.866619 1.107531 3.541491 2.175285 4.320561 5.298296 5.367868 2.787025 6.397390 7.660198 6.482528 8.772908 7.771996 8.830554 3.096895 2.508234 2.271469 2.950637 1.772962 0.000000 5.415471 5.111594 4.698730 4.224428 2.789914 5.157164 2.179970 4.540185 1.109326 6.622980 4.865252 5.152453 2.182137 5.338045 6.495336 5.081446 7.269861 6.049525 7.082813 2.500068 3.192943 4.969565 5.233630 2.530329 3.090284 0.000000 5.440998 5.618605 5.597495 4.266515 2.776131 4.764917 2.180991 5.073531 1.109305 6.307007 5.778323 5.703507 2.182032 6.552701 7.644249 6.565825 8.577233 7.640793 8.584062 3.012296 2.598907 4.580865 4.494903 3.094718 2.536150 1.774742 0.000000 3.606105 2.621979 3.959100 2.898559 4.358670 2.191180 4.881826 2.847125 6.418170 1.103097 4.860065 4.788409 7.269167 6.232945 7.179006 6.873423 8.492164 8.235656 8.967027 5.056465 4.804603 2.510158 3.107024 4.753967 4.667503 6.848111 6.783051 0.000000 2.781879 3.929307 4.526249 2.934547 4.328057 2.209468 5.264154 3.591204 6.676241 1.104272 4.954654 4.383787 7.763258 6.411486 7.135355 7.328944 8.529372 8.693024 9.232391 5.001455 4.402372 3.100397 2.566318 5.474732 5.073696 7.088560 6.772922 1.790710 0.000000 4.202226 3.998816 5.377198 3.558601 4.753140 2.180750 5.207598 4.133423 6.653003 1.105313 6.128016 5.771790 7.451251 7.584572 8.504545 8.274900 9.868944 9.673191 10.401766 5.668624 4.834542 2.484028 2.515058 5.385143 4.676355 7.293460 6.781574 1.784554 1.786369 0.000000 4.065323 2.440712 1.025524 3.417477 4.032792 4.582787 4.472372 2.037892 5.510337 4.959339 2.100040 3.303340 6.400597 2.612388 3.860893 2.699054 4.830296 3.963197 4.879033 3.737719 5.052215 4.721607 5.497414 3.797150 5.176090 5.211852 6.282900 4.392950 5.230443 5.960953 0.000000 2.476071 5.349064 3.428351 3.791864 4.012304 5.102323 5.432146 4.105962 6.063666 5.599087 2.152996 1.090706 7.537071 2.779205 2.828744 4.089286 4.130259 5.080869 5.104405 3.361557 4.222168 5.921412 5.311238 5.637055 6.184489 5.632385 6.161164 5.769710 5.153435 6.640577 4.225113 0.000000 7.052388 5.753834 6.529982 5.372606 4.268824 5.459159 2.837866 5.766881 2.198176 6.882421 7.185135 7.428767 1.106293 7.949637 9.240862 7.656655 10.121279 8.706778 9.889383 4.761688 4.455955 4.758028 5.421883 3.168187 2.599272 3.108585 2.548977 7.163856 7.667306 7.123853 6.944224 8.117526 0.000000 7.033122 5.258380 5.774371 5.339890 4.278297 5.807672 2.837848 5.302053 2.197985 7.175934 6.469766 7.012452 1.106307 6.976686 8.310048 6.421768 9.033431 7.341575 8.610693 4.453671 4.828841 5.136717 6.052670 2.617471 3.146171 2.548043 3.108353 7.227209 7.950121 7.616756 5.987628 7.721636 1.784866 0.000000 7.585601 6.631411 6.865932 6.117134 4.760059 6.582526 3.536296 6.436944 2.203377 8.074913 7.280741 7.592980 1.105487 7.758808 8.965320 7.306193 9.657281 8.149735 9.295964 4.861146 4.957036 6.055042 6.541968 3.819673 3.805138 2.529913 2.528822 8.330806 8.740835 8.481187 7.245941 8.121022 1.787141 1.787510 0.000000 4.448197 6.265218 4.032901 5.515127 5.847757 6.891611 7.041437 5.207889 7.632903 7.175185 2.743380 2.787155 8.965700 2.181786 1.095662 3.439710 2.172651 3.917825 3.441367 5.053327 6.315472 7.594731 7.335726 6.936095 7.908117 6.998814 7.947038 7.030693 6.755234 8.269027 4.337176 2.345056 9.683547 8.917401 9.514154 0.000000 5.298239 4.270691 2.644479 4.687697 4.511788 6.087193 4.724994 3.727922 5.119633 6.863878 2.748100 4.017639 5.915284 2.186077 3.442633 1.096490 3.917347 2.172210 3.439224 3.764690 5.488255 6.143987 6.786883 4.087595 5.717522 4.404897 5.944479 6.491577 7.129670 7.859443 2.342146 4.569389 6.760507 5.448249 6.472068 4.351670 0.000000 6.861467 8.099103 5.828629 7.683983 7.780611 9.145553 8.749758 7.170102 9.072473 9.517620 4.700340 5.104990 10.252194 3.450566 2.171269 3.916925 1.095648 3.437228 2.180493 6.828393 8.322323 9.721837 9.628625 8.514967 9.737736 8.227638 9.473346 9.271767 9.183740 10.621637 5.814323 4.633328 11.126224 10.080392 10.635930 2.495397 5.012993 0.000000 7.444624 6.661760 4.959687 7.118017 6.853670 8.556843 7.043243 6.171954 7.125299 9.275649 4.702100 5.873831 7.762739 3.452892 3.918362 2.173569 3.438099 1.095664 2.179174 5.964128 7.738233 8.636959 9.225249 6.425849 8.078757 6.215989 7.909100 8.852722 9.453025 10.296496 4.503129 6.082169 8.732872 7.225702 8.073720 5.013456 2.493258 4.346258 0.000000 8.072578 8.267450 6.188100 8.333494 8.199999 9.840134 8.769022 7.556519 8.883573 10.400026 5.434926 6.295252 9.767901 3.947893 3.443887 3.444050 2.183536 2.181818 1.095338 7.205996 8.923204 10.163667 10.427587 8.328897 9.825934 7.927065 9.478763 10.034021 10.319876 11.487989 5.886091 6.117149 10.744442 9.395569 10.042056 4.345248 4.343394 2.515362 2.514763 0.000000 C16H21NOS 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 0 254.2422999999999 AuxInfo=1/0/N:13,10,9,6,7,19,17,18,15,16,5,12,14,11,8,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:40SO1NCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s7;s6;s3;s1s11;s9;s11;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s3;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4450972 0.2122371 0.1693366 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= 12880 NPrTT= 64007 LenC2= 11426 LenP2D= 35758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.02D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1148.81552225865 -1148.63692888869 0.178593369959 -1149.01549265151 -0.378563762818 -1148.99774192874 0.017750722769 -1149.20550314386 -0.207761215117 -1149.25598536021 -0.050482216348 -1149.25859666482 -0.002611304617 -1149.25961590848 -0.001019243660 -1149.25971020349 -0.000094295001 -1149.25972324328 -0.000013039800 -1149.25983267679 -0.000109433508 -1149.25983465240 -0.000001975609 -1149.25983262196 0.000002030446 -1149.25983630878 -0.000003686820 -1149.25983651093 -0.000000202149 -1149.25983651459 -0.000000003667 -1149.25983651470 -0.000000000107 -1149.25983651475 -0.000000000052 -1149.25983651477 -0.000000000021 -1149.25983651 19 1.144214220569e+03 -5.782681267974e+03 1.943785333232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 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= 790000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.20D+02 1.02D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 8.45D+01 1.61D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.43D-01 5.74D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.11D-04 7.50D-04. 71 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.57D-08 1.76D-05. 8 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 3.31D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.51D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 562 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.287 -24.118 187.018 8.446 27.912 155.003 469.479 -55.156 338.293 21.666 113.493 341.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4594.800S 2018-02-23T10:16:49.000+01:00 -88.09569 -18.74557 -14.04592 -10.01225 -9.96243 -9.95854 -9.93485 -9.92923 -9.91949 -9.91898 -9.91854 -9.91804 -9.91745 -9.90306 -9.89996 -9.89217 -9.89162 -9.88096 -9.87479 -7.69671 -5.71952 -5.71499 -5.70653 -0.95985 -0.87117 -0.78959 -0.76776 -0.73189 -0.71296 -0.69448 -0.68689 -0.66474 -0.64472 -0.60852 -0.58876 -0.55979 -0.55595 -0.55358 -0.53845 -0.51900 -0.49510 -0.47514 -0.45341 -0.43141 -0.42080 -0.41667 -0.40736 -0.40096 -0.39763 -0.38549 -0.38432 -0.37860 -0.37440 -0.36311 -0.34930 -0.34689 -0.33729 -0.33493 -0.32698 -0.31670 -0.31171 -0.31044 -0.30849 -0.29769 -0.29458 -0.29377 -0.28284 -0.27638 -0.27086 -0.24125 -0.24029 -0.23901 -0.21158 -0.17792 -0.07921 -0.05107 -0.04818 0.00466 0.01036 0.03140 0.06574 0.08214 0.08820 0.09197 0.09316 0.10453 0.11290 0.11673 0.12049 0.12601 0.12818 0.13468 0.13953 0.15046 0.15415 0.15468 0.15817 0.16516 0.16650 0.17500 0.17818 0.18169 0.18520 0.19085 0.19367 0.19924 0.20118 0.20903 0.21674 0.22323 0.22365 0.22977 0.24245 0.25054 0.25185 0.25513 0.26430 0.27181 0.27729 0.27880 0.28215 0.28807 0.30090 0.30597 0.31286 0.32569 0.32875 0.33152 0.33306 0.34616 0.35099 0.35510 0.36133 0.36645 0.37301 0.37664 0.38133 0.38504 0.39028 0.39605 0.40387 0.41146 0.42056 0.42582 0.43852 0.44160 0.45039 0.45791 0.46579 0.47235 0.47446 0.48560 0.49246 0.51132 0.51760 0.52254 0.52920 0.53251 0.56084 0.57696 0.59302 0.59606 0.61132 0.61674 0.63150 0.64699 0.65046 0.66037 0.68164 0.70652 0.71706 0.74006 0.77301 0.78421 0.79656 0.81261 0.83947 0.86673 0.87938 0.89805 0.90621 0.91847 0.93928 0.94805 0.95128 0.96640 0.97432 0.98109 0.99834 1.02601 1.03193 1.04008 1.05825 1.06234 1.08590 1.09670 1.10378 1.11187 1.12650 1.13388 1.15078 1.16208 1.18406 1.19134 1.19272 1.20324 1.21954 1.25516 1.26061 1.28220 1.30858 1.31866 1.38455 1.44929 1.47864 1.51704 1.75918 5.14420 5.18280 5.29813 7.48347 22.28444 22.43656 22.47875 22.52941 22.54246 22.55538 22.58079 22.61820 22.63453 22.64156 22.66916 22.67173 22.67772 22.68878 22.70219 22.76397 31.51103 41.57925 191.73754 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 S O N 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 0.248846 -0.247195 -0.425405 -0.268414 -0.326296 -0.393395 -0.368704 0.136940 -0.356672 -0.713151 0.478050 -0.709433 -0.698664 0.311851 -0.382814 -0.414818 -0.229202 -0.225052 -0.238246 0.229508 0.224382 0.240067 0.207017 0.219771 0.204158 0.196539 0.196648 0.253762 0.222925 0.211184 0.332264 0.254567 0.211769 0.212752 0.216582 0.245350 0.249631 0.229681 0.229907 0.233314 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 S O N C C C C C C C C C C C C C C C C 0.248846 -0.247195 -0.093142 -0.268414 0.127594 0.053688 0.055225 0.136940 0.036515 -0.025280 0.478050 -0.454866 -0.057561 0.311851 -0.137464 -0.165188 0.000479 0.004855 -0.004932 0.00000 -8.48370784e-01 6.09729831e-01 -6.93239928e-01 2.78287484e+02 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