Gaussian 09 GINC-KIMIK2032 CBGUSER 000194468 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 222.1805999999999 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,18,16,9,17,6,7,5,8,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:35NNN2C3C3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s2s5;s6;s6;s7;s8;s12;s13s14;s2;s2s3;s3s16;s6;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21305.inp" -scrdir="/scratch/" chk=000194468.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194468 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 4 8 22 9 16 17 17 18 5 6 7 9 10 11 19 8 12 13 20 21 23 24 25 26 27 28 14 29 15 30 15 31 32 18 33 34 35 1.4073 1.4089 1.0015 1.4804 1.4026 1.4054 1.355 1.3946 1.3946 1.5023 1.4438 1.4856 1.5324 1.5329 1.1246 1.4353 1.4071 1.4075 1.1185 1.1166 1.094 1.096 1.1009 1.0965 1.0971 1.0944 1.3853 1.0871 1.3847 1.0847 1.4187 1.0887 1.0893 1.3983 1.0699 1.0794 1.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 9 9 16 17 1 1 5 4 4 7 4 4 4 10 10 11 5 5 8 1 1 7 2 2 2 5 5 20 6 6 6 23 23 24 6 6 6 26 26 27 7 7 14 8 8 15 12 12 15 13 13 14 2 2 18 2 2 3 3 3 16 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 22 22 16 17 17 18 5 6 6 7 9 9 10 11 19 11 19 19 8 12 12 7 13 13 5 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 15 31 31 14 32 32 18 33 33 3 34 34 16 35 35 108.7399 125.4829 125.7706 125.9026 126.7769 107.2763 106.4967 109.0081 121.9348 129.0416 107.7564 127.1635 125.0799 109.9548 111.5317 107.6287 111.6423 107.9181 107.9941 106.993 134.0796 118.9274 107.502 130.3016 122.1965 111.3573 108.5935 109.2004 110.5228 110.5916 106.4286 112.527 111.1891 111.1165 107.5324 107.3084 106.8954 111.4941 110.6914 112.4946 107.3572 107.8013 106.7404 118.7466 120.1105 121.1428 117.1201 121.0864 121.7934 121.5116 119.9744 118.514 121.4977 119.8778 118.6244 105.9033 123.7307 130.3619 110.1606 123.5019 126.3376 110.1607 121.2627 128.5763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 22 22 4 4 22 22 16 16 16 17 17 17 9 9 17 17 9 9 16 16 18 18 17 17 1 1 6 6 1 1 1 5 5 5 4 4 9 9 4 4 4 7 7 7 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 5 5 12 12 5 5 8 8 1 1 7 7 7 7 29 29 8 8 30 30 12 12 31 31 2 2 33 33 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 4 8 8 8 8 9 9 9 9 9 9 16 16 16 16 17 17 17 17 17 17 18 18 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 5 6 5 6 7 13 7 13 5 20 21 5 20 21 18 33 18 33 3 34 3 34 2 34 16 35 7 9 7 9 10 11 19 10 11 19 8 12 8 12 2 20 21 2 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 13 1 13 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 3 35 3 35 0.0224 -178.6658 179.1372 0.449 0.1275 -179.8871 -178.9841 1.0014 -132.7114 105.3703 -10.2957 44.5585 -77.3598 166.9742 178.2058 -2.4548 0.4956 179.835 -178.137 1.8821 -0.4527 179.5665 0.2141 -179.8057 0.1076 -179.7138 -0.1626 179.9513 178.4041 -1.482 75.057 -49.3491 -167.6326 -103.3461 132.2477 13.9643 0.2379 -179.8344 -179.873 0.0547 62.5497 -176.657 -59.0606 -117.3178 3.4756 121.0719 -61.9228 177.3759 58.4389 62.4193 -58.282 -177.219 -179.0529 60.2458 -58.6912 -50.248 -169.6851 70.9968 -173.7014 66.8616 -52.4565 67.8162 -51.6209 -170.939 -0.2233 179.7898 179.836 -0.1509 -179.8455 0.3101 0.0755 -179.7689 -179.8711 0.0445 0.1125 -179.9719 0.0298 -179.8939 179.8726 -0.0511 -0.0034 179.9277 -179.9184 0.0127 -0.0686 179.9994 179.8561 -0.0758 -0.38 179.4247 -179.659 0.1457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9332 LenP2D= 30841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.48D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00145 0.00279 0.00325 0.00394 0.00830 0.01367 0.01499 0.01552 0.01734 0.01765 0.01838 0.01855 0.01980 0.02021 0.02043 0.02076 0.02144 0.02151 0.02193 0.02830 0.03466 0.03837 0.04884 0.04957 0.05182 0.05375 0.05507 0.05547 0.05586 0.05848 0.05966 0.06631 0.10327 0.13615 0.14090 0.15464 0.15852 0.15974 0.15996 0.15999 0.16000 0.16000 0.16003 0.16008 0.16009 0.16036 0.16075 0.16167 0.16943 0.18278 0.21974 0.22464 0.22616 0.22780 0.24027 0.24509 0.24562 0.24903 0.25021 0.25909 0.27327 0.28969 0.29152 0.31149 0.31737 0.31960 0.32411 0.33593 0.34014 0.34078 0.34162 0.34325 0.34401 0.34572 0.34910 0.34974 0.35194 0.35355 0.35531 0.36008 0.36489 0.36798 0.37179 0.37858 0.39770 0.41524 0.42010 0.42231 0.42672 0.43168 0.43760 0.45335 0.46017 0.46504 0.47028 0.48351 0.48916 0.52002 RFO step: Lambda=-7.39452941D-09. 1 2 3 0.00183591 0.00000283 0.00000000 0.00000183 0.00000006 0.00000006 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 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 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 2.65309 2.64677 1.92319 2.81891 2.64962 2.63102 2.55441 2.65504 2.65106 2.85959 2.74615 2.84327 2.94260 2.93096 2.09395 2.71970 2.68456 2.66607 2.09059 2.08920 2.09048 2.08914 2.08552 2.08745 2.08749 2.09368 2.66209 2.07174 2.66535 2.07071 2.69507 2.07043 2.07028 2.64221 2.05492 2.05370 2.05550 1.92206 2.17295 2.18791 2.19890 2.21686 1.86658 1.83519 1.89072 2.12494 2.26628 1.87601 2.20345 2.20369 1.93951 1.96571 1.86285 1.93721 1.87146 1.88209 1.86989 2.33890 2.07439 1.86608 2.27837 2.13873 1.98479 1.89555 1.85813 1.91427 1.93879 1.86781 1.93543 1.92586 1.93986 1.88467 1.88527 1.89103 1.94936 1.92170 1.94741 1.89016 1.88910 1.86309 2.07548 2.10995 2.09775 2.04907 2.12454 2.10958 2.11523 2.08889 2.07906 2.11345 2.08605 2.08368 1.84713 2.13148 2.30457 1.94908 2.14160 2.19243 1.92678 2.11471 2.24169 -0.00368 -3.09676 -3.12167 0.06844 0.00600 -3.13296 3.12374 -0.01522 -2.52114 1.62550 -0.38040 0.67040 -1.46615 2.81114 -3.10465 0.03478 -0.00474 3.13470 3.10496 -0.04912 0.00560 3.13471 -0.00397 -3.13264 0.00084 3.13885 -0.00017 -3.13257 3.08768 -0.04473 1.43398 -0.75207 -2.81422 -1.64761 2.44953 0.38738 0.00379 -3.13901 3.13619 -0.00660 1.35989 -2.79709 -0.73585 -1.77083 0.35537 2.41660 -1.10295 3.09278 0.99448 1.09897 -0.98848 -3.08678 -3.13265 1.06308 -1.03522 -0.93942 -3.04007 1.17764 -3.12671 1.05582 -1.00965 1.11139 -0.98926 -3.05473 -0.00594 3.13328 3.13664 -0.00732 -3.13540 0.01125 0.00488 -3.13166 -3.13998 -0.00127 0.00459 -3.13989 -0.00013 -3.13905 3.13644 -0.00248 0.00039 3.13875 -3.13834 0.00002 -0.00263 -3.14099 3.13631 -0.00205 0.00248 -3.13520 -3.13665 0.00885 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00021 0.00019 0.00041 0.00003 0.00008 -0.00017 -0.00012 0.00390 0.00387 0.00390 0.00285 0.00282 0.00285 -0.00073 -0.00103 0.00014 -0.00016 0.00077 0.00075 -0.00013 -0.00014 0.00005 0.00007 0.00004 0.00013 -0.00001 0.00061 -0.00026 0.00036 0.00028 0.00018 0.00019 0.00056 0.00046 0.00046 0.00003 -0.00006 -0.00059 -0.00068 -0.00019 -0.00013 -0.00009 0.00054 0.00059 0.00064 0.00019 0.00014 0.00013 0.00027 0.00022 0.00021 0.00027 0.00022 0.00020 -0.00010 -0.00010 -0.00012 -0.00008 -0.00008 -0.00010 -0.00008 -0.00008 -0.00010 -0.00004 -0.00008 0.00004 -0.00001 0.00011 -0.00001 0.00001 -0.00011 -0.00005 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00011 0.00012 -0.00001 -0.00002 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00012 -0.00021 0.00023 0.00013 2.65312 2.64677 1.92318 2.81893 2.64961 2.63106 2.55438 2.65503 2.65101 2.85961 2.74617 2.84329 2.94259 2.93098 2.09395 2.71968 2.68456 2.66608 2.09058 2.08917 2.09048 2.08914 2.08553 2.08744 2.08748 2.09367 2.66209 2.07174 2.66534 2.07071 2.69508 2.07043 2.07028 2.64222 2.05491 2.05371 2.05550 1.92207 2.17294 2.18790 2.19905 2.21676 1.86656 1.83521 1.89070 2.12495 2.26629 1.87603 2.20348 2.20363 1.93940 1.96578 1.86285 1.93731 1.87143 1.88205 1.86988 2.33889 2.07442 1.86607 2.27839 2.13872 1.98474 1.89562 1.85804 1.91427 1.93887 1.86780 1.93543 1.92590 1.93981 1.88468 1.88525 1.89104 1.94932 1.92170 1.94744 1.89019 1.88909 1.86309 2.07546 2.10996 2.09775 2.04907 2.12453 2.10958 2.11522 2.08892 2.07904 2.11346 2.08606 2.08366 1.84714 2.13153 2.30451 1.94907 2.14159 2.19244 1.92677 2.11474 2.24166 -0.00370 -3.09655 -3.12148 0.06885 0.00604 -3.13288 3.12357 -0.01534 -2.51724 1.62937 -0.37650 0.67324 -1.46333 2.81398 -3.10538 0.03375 -0.00460 3.13454 3.10572 -0.04837 0.00548 3.13457 -0.00392 -3.13257 0.00088 3.13898 -0.00017 -3.13197 3.08742 -0.04437 1.43425 -0.75189 -2.81403 -1.64706 2.44998 0.38784 0.00382 -3.13907 3.13561 -0.00728 1.35971 -2.79722 -0.73594 -1.77029 0.35596 2.41724 -1.10275 3.09293 0.99461 1.09924 -0.98826 -3.08658 -3.13238 1.06330 -1.03502 -0.93951 -3.04017 1.17752 -3.12679 1.05574 -1.00976 1.11131 -0.98934 -3.05484 -0.00598 3.13320 3.13668 -0.00733 -3.13529 0.01124 0.00489 -3.13177 -3.14003 -0.00129 0.00460 -3.13984 -0.00014 -3.13906 3.13655 -0.00236 0.00038 3.13874 -3.13839 -0.00003 -0.00261 -3.14097 3.13632 -0.00204 0.00237 -3.13541 -3.13642 0.00898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.011514 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.155303e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 4 8 22 9 16 17 17 18 5 6 7 9 10 11 19 8 12 13 20 21 23 24 25 26 27 28 14 29 15 30 15 31 32 18 33 34 35 1.404 1.4006 1.0177 1.4917 1.4021 1.3923 1.3517 1.405 1.4029 1.5132 1.4532 1.5046 1.5572 1.551 1.1081 1.4392 1.4206 1.4108 1.1063 1.1056 1.1062 1.1055 1.1036 1.1046 1.1047 1.1079 1.4087 1.0963 1.4104 1.0958 1.4262 1.0956 1.0955 1.3982 1.0874 1.0868 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 9 9 16 17 1 1 5 4 4 7 4 4 4 10 10 11 5 5 8 1 1 7 2 2 2 5 5 20 6 6 6 23 23 24 6 6 6 26 26 27 7 7 14 8 8 15 12 12 15 13 13 14 2 2 18 2 2 3 3 3 16 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 22 22 16 17 17 18 5 6 6 7 9 9 10 11 19 11 19 19 8 12 12 7 13 13 5 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 15 31 31 14 32 32 18 33 33 3 34 34 16 35 35 110.1259 124.5007 125.3583 125.9878 127.0168 106.9471 105.1489 108.3304 121.7503 129.8484 107.4873 126.2483 126.262 111.1256 112.6272 106.7336 110.994 107.2269 107.8357 107.1367 134.0092 118.854 106.9185 130.5411 122.5403 113.7201 108.6072 106.4633 109.6795 111.0846 107.0175 110.8918 110.3437 111.1459 107.9834 108.0182 108.3479 111.6904 110.1051 111.5785 108.2982 108.2375 106.7474 118.916 120.8912 120.1922 117.4028 121.727 120.87 121.1937 119.6847 119.1214 121.092 119.5216 119.3861 105.8328 122.1247 132.0423 111.6738 122.7046 125.6172 110.3965 121.1638 128.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 22 22 4 4 22 22 16 16 16 17 17 17 9 9 17 17 9 9 16 16 18 18 17 17 1 1 6 6 1 1 1 5 5 5 4 4 9 9 4 4 4 7 7 7 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 5 5 12 12 5 5 8 8 1 1 7 7 7 7 29 29 8 8 30 30 12 12 31 31 2 2 33 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 4 4 4 4 8 8 8 8 9 9 9 9 9 9 16 16 16 16 17 17 17 17 17 17 18 18 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 5 6 5 6 7 13 7 13 5 20 21 5 20 21 18 33 18 33 3 34 3 34 2 34 16 35 7 9 7 9 10 11 19 10 11 19 8 12 8 12 2 20 21 2 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 13 1 13 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 3 35 3 -0.211 -177.431 -178.8585 3.9215 0.344 -179.5055 178.9773 -0.8722 -144.4505 93.1343 -21.7951 38.4109 -84.0043 161.0663 -177.8834 1.993 -0.2715 179.6049 177.901 -2.8143 0.3211 179.6058 -0.2275 -179.487 0.0479 179.843 -0.0095 -179.4832 176.9111 -2.5626 82.1608 -43.0905 -161.243 -94.4012 140.3475 22.195 0.217 -179.8519 179.6906 -0.3783 77.9162 -160.2615 -42.1613 -101.4612 20.3611 138.4612 -63.1943 177.2034 56.9797 62.9663 -56.636 -176.8597 -179.4877 60.91 -59.3137 -53.8246 -174.1832 67.4739 -179.1474 60.494 -57.8489 63.6782 -56.6804 -175.0233 -0.3403 179.524 179.7163 -0.4194 -179.6454 0.6445 0.2794 -179.4307 -179.9077 -0.073 0.2632 -179.9022 -0.0072 -179.8542 179.705 -0.142 0.0226 179.8373 -179.8135 0.0012 -0.1505 -179.9655 179.6974 -0.1176 0.1423 -179.634 -179.7168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:10,11,14,15,12,13,18,16,9,17,6,7,5,8,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:35NNN2C3C3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s2s5;s6;s6;s7;s8;s12;s13s14;s2;s2s3;s3s16;s6;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.379351 0.000000 5.637719 2.263612 0.000000 1.407311 3.153469 4.619219 0.000000 2.281245 2.449565 4.270421 1.394649 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0.88258 0.92214 0.22147 0.15985 0.21635 1.17432 0.81402 0.74904 0.53243 0.91830 0.90703 0.81672 0.14931 0.12388 0.23839 1.17430 0.81411 0.74681 0.51663 0.90106 0.92033 0.82955 0.11990 0.10638 0.23936 1.17436 0.81413 0.75203 0.51602 0.89991 0.91817 0.80768 0.01718 0.16493 0.19536 1.17437 0.81415 0.75348 0.52000 0.91891 0.89762 0.80655 0.14049 0.00312 0.19191 1.17434 0.81434 0.76068 0.42020 0.80075 0.85863 0.95592 0.01711 0.24998 0.15187 1.17438 0.81431 0.77573 0.42068 0.93065 0.85291 0.79545 0.10074 0.21724 0.11378 1.17436 0.81428 0.76204 0.48944 0.93940 0.82574 0.84509 0.15880 0.22360 0.10898 0.51001 0.26168 0.50927 0.24596 0.50735 0.26862 0.50065 0.19963 0.51571 0.28380 0.51445 0.25953 0.51069 0.21802 0.51342 0.25242 0.51366 0.25022 0.51670 0.28645 0.52069 0.24759 0.51998 0.24232 0.51951 0.25556 0.51893 0.25515 0.51909 0.21189 0.51385 0.20390 0.51967 0.22356 -2.4775 3.2742 -2.4345 4.7733 -110.3599 -98.5958 -109.9125 3.8527 -15.9911 6.0338 -4.0705 7.6936 -3.6231 3.8527 -15.9911 6.0338 -43.2461 -44.5077 -16.0860 -23.9737 11.7667 -16.1398 -8.4495 -8.7110 -3.9946 -2.8497 -3752.9414 -1896.5593 -584.9420 -112.7966 -278.6301 -203.3686 -44.2441 -159.5554 -78.1912 -964.4821 -828.3196 -420.6204 14.7291 -44.8422 -74.8256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:10,11,14,15,12,13,18,16,9,17,6,7,5,8,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:35NNN2C3C3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s2s5;s6;s6;s7;s8;s12;s13s14;s2;s2s3;s3s16;s6;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.489453 0.000000 5.851154 2.270625 0.000000 1.403956 3.332793 4.934408 0.000000 2.275523 2.508925 4.345111 1.402878 0.000000 2.548896 3.689588 5.145402 1.513231 2.641674 0.000000 2.281718 3.558162 5.069483 2.303275 1.453200 3.791848 0.000000 1.400610 4.627329 5.951162 2.299132 2.327146 3.736353 1.439205 0.000000 3.735998 1.491704 3.710620 2.593841 1.504596 3.262982 2.638582 3.789154 0.000000 3.313055 3.857770 4.608258 2.532414 3.514366 1.557157 4.573608 4.463216 4.012131 0.000000 3.015596 5.196447 6.685167 2.549785 3.825846 1.550995 4.749669 4.347084 4.581942 2.561420 0.000000 3.618154 4.161108 5.481716 3.709209 2.645475 5.173753 1.420607 2.462265 3.335645 5.898125 6.150226 0.000000 2.553609 5.890183 7.028116 3.682087 3.680134 5.060048 2.499216 1.410824 5.080913 5.695163 5.485089 2.884170 0.000000 4.174868 5.505488 6.612405 4.668643 3.856338 6.179524 2.436784 2.796433 4.723372 6.861117 6.986697 1.408719 2.469996 0.000000 3.766890 6.238595 7.301565 4.659204 4.256360 6.134044 2.834380 2.410691 5.439130 6.777368 6.708278 2.469734 1.410442 1.426172 0.000000 5.674010 1.402118 2.301785 4.402589 3.776112 4.345228 4.933624 5.967142 2.578596 4.329709 5.792284 5.518771 7.263692 6.878602 7.639624 0.000000 4.669423 1.392275 1.351735 3.794286 3.057571 4.289930 3.722560 4.665608 2.581542 4.061852 5.833014 4.180408 5.766684 5.354545 6.040831 2.245532 0.000000 6.370205 2.233971 1.404986 5.225444 4.667584 5.158413 5.665346 6.627027 3.686135 4.740099 6.651287 6.165038 7.838749 7.431677 8.175796 1.398197 2.189471 0.000000 3.400117 3.284160 4.955047 2.117367 2.762054 1.108070 4.126607 4.401522 2.855788 2.162072 2.164760 5.399786 5.785833 6.559310 6.721254 3.694083 4.183985 4.687357 0.000000 4.392731 2.121835 4.158856 3.451025 2.146804 4.298140 2.767470 4.122374 1.106290 5.100782 5.526277 2.984089 5.249937 4.380220 5.330947 3.104497 3.047892 4.164525 3.887716 0.000000 4.128691 2.093365 4.337325 2.841957 2.163994 3.087705 3.445914 4.430972 1.105554 4.026804 4.240821 4.242728 5.771676 5.604550 6.244422 2.662465 3.402400 3.979419 2.362934 1.778207 0.000000 1.017708 5.350678 6.586129 2.150681 3.251826 2.813508 3.266545 2.155730 4.667035 3.425420 2.822733 4.547529 2.916675 4.933087 4.280833 6.455516 5.488009 7.102981 3.814453 5.378411 4.954067 0.000000 3.123202 4.602503 5.131072 2.824885 3.932100 2.208406 4.702535 4.290010 4.719570 1.106236 2.844503 6.023633 5.343060 6.797860 6.512077 5.228551 4.555273 5.502427 3.094083 5.755572 4.887883 2.993365 0.000000 4.300410 4.528723 5.156766 3.489165 4.470587 2.200877 5.619292 5.516922 4.773313 1.105524 2.784991 6.947017 6.745522 7.943856 7.859072 4.699159 4.824907 5.066317 2.505830 5.879451 4.590385 4.294796 1.789163 0.000000 3.684910 3.081822 3.526047 2.778803 3.349321 2.209653 4.423913 4.578572 3.594961 1.103610 3.526698 5.610284 5.827397 6.650214 6.743571 3.507629 3.101802 3.732397 2.506350 4.653406 3.780083 4.021186 1.788011 1.791161 0.000000 3.171298 5.515368 7.262302 2.787642 3.880247 2.211834 4.702930 4.337108 4.628111 3.533706 1.104629 6.028730 5.416490 6.831921 6.574182 6.165187 6.298832 7.179819 2.547505 5.431039 4.189343 3.060501 3.853311 3.813453 4.390058 0.000000 4.085706 5.689919 7.066324 3.496364 4.702521 2.191739 5.753849 5.427155 5.231863 2.810193 1.104653 7.149623 6.578415 8.046326 7.802740 6.046214 6.377974 6.870007 2.477893 6.219561 4.739567 3.855105 3.211806 2.579605 3.808618 1.790720 0.000000 2.859636 5.840266 7.135306 2.892181 4.279141 2.212929 4.949606 4.237399 5.274514 2.812980 1.107927 6.352271 5.184689 7.006297 6.514711 6.550168 6.269325 7.280888 3.101540 6.201804 5.108080 2.309091 2.646987 3.111199 3.844780 1.792688 1.775693 0.000000 4.476961 3.897151 5.210610 4.280309 2.994953 5.634739 2.195278 3.466614 3.165636 6.342094 6.733244 1.096318 3.980367 2.177101 3.461421 5.147273 3.990122 5.796432 5.663675 2.503446 4.086367 5.456439 6.613925 7.340920 5.920493 6.601420 7.662076 7.072793 0.000000 2.900469 6.759556 7.818638 4.228328 4.518725 5.438278 3.496641 2.194785 5.982548 5.996125 5.618508 3.979932 1.095773 3.465988 2.185419 8.101869 6.605541 8.645870 6.287711 6.247997 6.598146 2.876348 5.478676 6.991283 6.269680 5.576556 6.688032 5.116653 5.076097 0.000000 5.269420 6.186414 7.172809 5.710753 4.791240 7.214995 3.432144 3.891837 5.466393 7.879148 8.055095 2.171076 3.451217 1.095623 2.180646 7.512681 5.984319 8.012243 7.531633 4.951216 6.365051 6.024203 7.836876 8.960784 7.597970 7.870737 9.107478 8.098112 2.502646 4.357000 0.000000 4.699062 7.302901 8.260315 5.695719 5.350174 7.144995 3.929711 3.409335 6.526909 7.749823 7.627445 3.452281 2.170799 2.183468 1.095544 8.704407 7.035539 9.193316 7.775769 6.376963 7.332464 5.074894 7.398606 8.827399 7.739577 7.474339 8.726420 7.342646 4.352244 2.512538 2.496946 0.000000 6.113028 2.184022 3.370041 4.755993 4.192199 4.522656 5.451829 6.489861 2.871434 4.714265 5.819570 6.070316 7.831626 7.467929 8.239929 1.087415 3.281571 2.274602 3.656189 3.336272 2.533717 6.869081 5.720609 4.927958 4.071721 6.082514 5.957616 6.705884 5.664789 8.663240 8.105359 9.322220 0.000000 4.201880 2.180496 2.172391 3.630874 2.883199 4.422687 3.143736 3.984790 2.891263 4.231016 5.898184 3.505926 4.932444 4.522843 5.140481 3.285045 1.086771 3.247581 4.553900 3.254211 3.879218 5.023755 4.486734 5.146983 3.380029 6.342667 6.582696 6.174429 3.482248 5.768582 5.160835 6.089600 4.274468 0.000000 7.380412 3.298572 2.176880 6.219248 5.732022 6.000992 6.751986 7.691496 4.716675 5.452772 7.440336 7.237040 8.902310 8.494188 9.244936 2.242561 3.222592 1.087723 5.481308 5.167409 4.895789 8.067827 6.224021 5.606631 4.459160 8.013622 7.536519 8.084713 6.832072 9.688533 9.045107 10.252647 2.803000 4.241659 0.000000 0.5683962 0.3256260 0.2339561 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9315 LenP2D= 30603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.99D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.741263335856 -744.808431999018 -0.067168663163 -744.971305447564 -0.162873448546 -744.415995998198 0.555309449367 -744.980863832643 -0.564867834446 -745.042023197165 -0.061159364521 -745.042850048700 -0.000826851535 -745.042905365139 -0.000055316440 -745.042916319020 -0.000010953881 -745.042803689196 0.000112629824 -745.042804126124 -0.000000436928 -745.042804092346 0.000000033778 -745.042804358119 -0.000000265773 -745.042804369104 -0.000000010985 -745.042804369886 -0.000000000782 -745.042804370093 -0.000000000207 -745.042804370088 0.000000000005 -745.042804370 17 7.417560344244e+02 -4.281345389388e+03 1.519370794722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.74706414e-01 1.28815490e+00 -9.57817932e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007147841 -0.022103632 -0.010996470 0.006593872 0.001207704 0.001762874 -0.005774569 -0.005503426 0.008535084 -0.001289201 0.001444024 -0.002564323 -0.011566306 -0.001447842 0.000759387 0.005441426 -0.003734105 -0.008031592 -0.000606379 0.010810870 0.004362271 0.000951075 0.007226272 0.002835459 0.004804421 -0.005804775 -0.010167101 0.011064025 -0.003286573 0.005800465 0.001689318 0.005075791 -0.005789401 0.011485579 0.000441571 -0.004337555 0.008314763 0.015428872 0.002900296 -0.012410899 -0.008704998 0.001529567 -0.009083436 -0.014932713 -0.002450181 -0.002413934 -0.006939323 0.013091363 0.015325342 0.007467536 -0.012650337 -0.009315208 -0.001026335 -0.004260157 -0.008331355 0.000974910 0.006731316 -0.000072063 0.007196116 0.002432825 0.003626089 -0.004138436 0.006083638 -0.005351543 0.011665011 0.006695560 -0.007297431 0.001919302 0.003899608 0.003702878 0.005568192 -0.000153386 0.000635479 -0.001879425 0.000321502 -0.002650426 -0.000650483 -0.005023108 0.004003945 0.003686264 0.000748437 -0.005612133 0.001709362 0.006052324 0.002748053 -0.005010411 -0.003128382 -0.005450376 0.003833690 0.003641435 -0.001265869 -0.004507486 -0.001255874 -0.004120892 -0.001108301 0.001174732 0.000570054 0.004566318 -0.012182122 -0.004152829 -0.001607878 0.001918045 0.008660689 0.002164338 0.001713799 0.022103632 0.006620780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.048795842252 -745.048817339253 -0.000021497001 -745.048817283180 0.000000056073 -745.048817455372 -0.000000172192 -745.048817480083 -0.000000024711 -745.048817482111 -0.000000002029 -745.048817482182 -0.000000000070 -745.048817482202 -0.000000000020 -745.048817482 8 7.413029971159e+02 -4.250264679140e+03 1.504065167955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.050466 -14.047972 -13.973575 -9.955141 -9.946637 -9.941464 -9.935567 -9.928482 -9.922491 -9.909296 -9.908940 -9.906345 -9.904626 -9.904422 -9.903200 -9.902744 -9.899971 -9.891495 -0.925780 -0.904972 -0.803645 -0.768429 -0.742895 -0.722778 -0.676316 -0.668454 -0.657459 -0.639893 -0.626333 -0.576149 -0.556008 -0.536080 -0.526893 -0.518863 -0.502014 -0.484860 -0.469627 -0.447265 -0.426604 -0.411953 -0.405817 -0.397387 -0.392233 -0.389539 -0.386160 -0.380904 -0.378395 -0.362943 -0.355453 -0.351372 -0.347922 -0.339883 -0.323565 -0.313533 -0.308049 -0.304640 -0.298637 -0.292933 -0.251139 -0.229653 -0.203044 -0.200496 -0.197591 -0.183274 -0.048402 -0.015037 -0.009923 0.007446 0.025362 0.037818 0.066011 0.088967 0.095453 0.105213 0.108977 0.113265 0.115527 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2.907328 3.528120 3.557719 3.955368 57.409515 57.400353 57.400847 57.412056 57.410135 57.406576 57.403888 57.395785 57.395559 57.393838 57.401164 57.388039 57.396266 57.390001 57.388466 80.073825 80.072159 80.069558 7.413029971159D+02 PT5085.100S 2017-10-21T01:17:01.000+02:00 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.484829 -0.106080 -0.105275 0.320972 0.166551 -0.212027 0.155798 0.191401 -0.572030 -0.707591 -0.723233 -0.423418 -0.368435 -0.259776 -0.220613 -0.203831 -0.195872 -0.341746 0.228304 0.244769 0.224027 0.299728 0.200489 0.226019 0.271291 0.234153 0.236120 0.196847 0.231721 0.237699 0.224930 0.225915 0.269018 0.282244 0.256760 0.00000 -9.94146 -9.93557 -9.92848 -9.92249 -9.90930 -9.90894 -9.90635 -9.90463 -9.90442 -9.90320 -9.90274 -9.89997 -9.89149 -0.92578 -0.90497 -0.80365 -0.76843 -0.74290 -0.72278 -0.67632 -0.66845 -0.65746 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.15911 0.83112 0.82248 0.75396 1.00375 1.00130 1.11962 0.18867 0.20167 0.40268 1.15929 0.83100 0.84164 0.66305 0.97956 1.08365 1.00473 0.08048 0.34521 0.12550 1.15987 0.83028 0.89332 0.77091 0.90507 0.90833 1.07705 -0.03931 0.29579 0.30398 1.17440 0.81386 0.75645 0.39097 0.80237 0.93616 0.81469 -0.05613 -0.06961 0.13993 1.17421 0.81391 0.73248 0.44548 0.88376 0.88493 0.87165 -0.09517 -0.02975 0.16779 1.17429 0.81409 0.72005 0.59844 0.88734 0.85237 0.89100 0.11620 0.04224 0.10820 1.17431 0.81385 0.74963 0.44501 0.88541 0.91599 0.82398 -0.07789 -0.05417 0.15972 1.17431 0.81393 0.75917 0.30208 0.93328 0.81344 0.85201 -0.06122 0.05469 0.15643 1.17425 0.81416 0.72557 0.72989 0.83985 0.95864 0.86057 0.08003 0.22894 0.12951 1.17427 0.81429 0.72611 0.69787 0.90789 0.93350 0.85713 0.19804 0.24335 0.13117 1.17426 0.81432 0.72449 0.70306 0.90619 0.87750 0.91781 0.21228 0.16440 0.21722 1.17436 0.81404 0.74800 0.55674 0.90818 0.90437 0.80591 0.14797 0.11089 0.24521 1.17433 0.81414 0.74521 0.53552 0.89508 0.91446 0.82247 0.12522 0.09397 0.24322 1.17440 0.81415 0.75209 0.52795 0.88786 0.91993 0.79901 0.01621 0.15944 0.20298 1.17441 0.81418 0.75346 0.53287 0.91120 0.89339 0.79806 0.13509 0.00607 0.20303 1.17435 0.81435 0.75965 0.42401 0.78898 0.87634 0.94279 0.00930 0.25641 0.14876 1.17437 0.81433 0.77627 0.41711 0.94632 0.83396 0.80388 0.09640 0.20659 0.12690 1.17438 0.81429 0.76103 0.49385 0.93429 0.82290 0.84304 0.14541 0.22205 0.12146 0.51607 0.26872 0.51333 0.23942 0.51280 0.27085 0.49354 0.20125 0.51045 0.28665 0.51085 0.27029 0.50929 0.23137 0.51003 0.25588 0.51026 0.25643 0.51206 0.29683 0.51604 0.25317 0.51500 0.25402 0.51604 0.26186 0.51587 0.26125 0.51196 0.23437 0.51147 0.21142 0.51439 0.23707 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.484350 -0.114111 -0.105298 0.296906 0.150717 -0.204214 0.164165 0.201894 -0.541416 -0.683622 -0.711530 -0.415676 -0.363620 -0.254019 -0.221748 -0.194933 -0.196135 -0.332696 0.215213 0.247254 0.216343 0.305212 0.202903 0.218866 0.259335 0.234081 0.233307 0.191110 0.230791 0.230985 0.222099 0.222874 0.253667 0.277111 0.248536 0.00000 -1.03726569e+00 1.66752070e+00 -9.91455903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6365 4.2384 -2.5200 5.5916 -108.2311 -99.2106 -110.9656 5.2412 -15.7689 6.7806 -2.0953 6.9252 -4.8298 5.2412 -15.7689 6.7806 -37.6265 -22.1453 -16.0331 -33.3674 15.7145 -12.0740 -7.5288 -1.5388 -8.3702 2.4393 -3631.8752 -2146.7056 -554.9790 -24.6786 -249.9877 -46.0780 -0.7621 -137.9449 -30.7540 -1015.2441 -802.4704 -473.3116 26.9813 -54.5210 -24.5381 0 -745.0488175 9.464E-9 6.81E-6 -1.5578386,5.1486878,-3.5908491,3.896718,-11.7237616,5.0411922 C01 [X(C15H17N3)] -1.0372657 1.6675207 -0.9914559 @ -0.000000653 -0.000006534 0.000016132 0.000007550 -0.000019011 -0.000018443 -0.000005147 0.000001547 -0.000005522 0.000017788 -0.000009637 -0.000010163 -0.000013359 0.000028256 -0.000011998 -0.000001799 0.000004961 -0.000002045 -0.000005434 -0.000012467 0.000012244 -0.000000697 0.000003697 0.000003769 -0.000010559 0.000006736 0.000003963 0.000003860 -0.000001180 0.000002133 0.000000870 0.000013496 -0.000000125 0.000005667 0.000006795 0.000000497 0.000001319 -0.000001077 0.000003389 -0.000007720 0.000002078 -0.000000106 0.000001635 -0.000000616 -0.000001553 -0.000001634 0.000019099 0.000008750 0.000001623 0.000000530 0.000011398 0.000003677 -0.000003894 -0.000006631 -0.000000234 -0.000000371 0.000003731 -0.000005089 -0.000000023 -0.000004793 0.000002067 -0.000002032 0.000002941 0.000002220 -0.000003632 -0.000002320 0.000005354 -0.000004249 -0.000001517 0.000001379 -0.000001513 0.000001011 -0.000000386 -0.000003809 -0.000002030 -0.000000489 -0.000002113 0.000005394 -0.000000807 -0.000002838 0.000003570 0.000001884 0.000001208 -0.000002990 -0.000004573 0.000002039 -0.000000902 0.000000448 -0.000000967 0.000001885 -0.000001839 0.000001831 0.000001539 0.000000022 0.000001325 0.000003875 0.000001282 -0.000009824 -0.000003640 0.000002432 -0.000006448 -0.000004559 -0.000000658 -0.000001364 -0.000006885 222.1805999999999 AuxInfo=1/0/N:10,11,14,15,12,13,18,16,9,17,6,7,5,8,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:35NNN2C3C3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s2s5;s6;s6;s7;s8;s12;s13s14;s2;s2s3;s3s16;s6;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000194468 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,18,16,9,17,6,7,5,8,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:35NNN2C3C3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s2s5;s6;s6;s7;s8;s12;s13s14;s2;s2s3;s3s16;s6;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22263.inp" -scrdir="/scratch/" chk=000194468-Freq.chk nprocshared=4 mem=7GB #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 000194468 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000041 0.088913 0.029198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.393608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.8476750253 214 500 214 64 64 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 35 35 35 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 0 222.1805999999999 AuxInfo=1/0/N:10,11,14,15,12,13,18,16,9,17,6,7,5,8,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:35NNN2C3C3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s2s5;s6;s6;s7;s8;s12;s13s14;s2;s2s3;s3s16;s6;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.489453 0.000000 5.851154 2.270625 0.000000 1.403955 3.332793 4.934408 0.000000 2.275522 2.508926 4.345112 1.402878 0.000000 2.548896 3.689588 5.145403 1.513231 2.641674 0.000000 2.281718 3.558162 5.069483 2.303275 1.453200 3.791848 0.000000 1.400609 4.627329 5.951161 2.299132 2.327146 3.736353 1.439206 0.000000 3.735997 1.491704 3.710621 2.593841 1.504596 3.262983 2.638581 3.789153 0.000000 3.313055 3.857770 4.608259 2.532413 3.514366 1.557157 4.573609 4.463216 4.012131 0.000000 3.015596 5.196447 6.685167 2.549784 3.825845 1.550995 4.749669 4.347084 4.581942 2.561420 0.000000 3.618154 4.161109 5.481715 3.709209 2.645475 5.173753 1.420607 2.462266 3.335644 5.898125 6.150226 0.000000 2.553609 5.890183 7.028115 3.682086 3.680134 5.060048 2.499215 1.410823 5.080912 5.695163 5.485088 2.884170 0.000000 4.174868 5.505489 6.612405 4.668643 3.856338 6.179524 2.436784 2.796433 4.723372 6.861117 6.986697 1.408719 2.469995 0.000000 3.766890 6.238596 7.301565 4.659204 4.256360 6.134044 2.834380 2.410691 5.439130 6.777368 6.708278 2.469735 1.410442 1.426172 0.000000 5.674010 1.402119 2.301787 4.402589 3.776113 4.345229 4.933625 5.967143 2.578597 4.329709 5.792285 5.518771 7.263692 6.878603 7.639625 0.000000 4.669422 1.392275 1.351735 3.794286 3.057571 4.289930 3.722560 4.665608 2.581542 4.061853 5.833015 4.180408 5.766684 5.354546 6.040832 2.245532 0.000000 6.370205 2.233971 1.404987 5.225444 4.667585 5.158414 5.665346 6.627028 3.686135 4.740100 6.651288 6.165038 7.838749 7.431678 8.175797 1.398197 2.189471 0.000000 3.400117 3.284159 4.955047 2.117367 2.762054 1.108071 4.126607 4.401521 2.855788 2.162073 2.164761 5.399786 5.785833 6.559310 6.721254 3.694083 4.183985 4.687357 0.000000 4.392731 2.121835 4.158856 3.451025 2.146804 4.298140 2.767470 4.122374 1.106290 5.100782 5.526278 2.984089 5.249936 4.380221 5.330947 3.104497 3.047891 4.164525 3.887716 0.000000 4.128690 2.093366 4.337326 2.841957 2.163994 3.087705 3.445914 4.430972 1.105555 4.026804 4.240821 4.242728 5.771676 5.604550 6.244422 2.662465 3.402400 3.979419 2.362934 1.778208 0.000000 1.017708 5.350678 6.586129 2.150681 3.251826 2.813508 3.266545 2.155729 4.667034 3.425420 2.822733 4.547529 2.916674 4.933086 4.280833 6.455516 5.488010 7.102981 3.814453 5.378411 4.954067 0.000000 3.123202 4.602503 5.131072 2.824884 3.932100 2.208406 4.702535 4.290009 4.719570 1.106236 2.844503 6.023632 5.343060 6.797859 6.512077 5.228551 4.555273 5.502428 3.094084 5.755572 4.887883 2.993365 0.000000 4.300410 4.528722 5.156766 3.489165 4.470587 2.200877 5.619292 5.516922 4.773313 1.105524 2.784992 6.947017 6.745522 7.943856 7.859072 4.699159 4.824907 5.066317 2.505830 5.879451 4.590385 4.294796 1.789164 0.000000 3.684909 3.081822 3.526047 2.778803 3.349321 2.209653 4.423913 4.578572 3.594960 1.103610 3.526698 5.610284 5.827397 6.650214 6.743571 3.507629 3.101803 3.732398 2.506350 4.653406 3.780083 4.021186 1.788011 1.791161 0.000000 3.171298 5.515368 7.262302 2.787642 3.880247 2.211834 4.702930 4.337108 4.628111 3.533706 1.104630 6.028730 5.416489 6.831921 6.574182 6.165187 6.298832 7.179820 2.547506 5.431039 4.189343 3.060501 3.853312 3.813453 4.390058 0.000000 4.085706 5.689918 7.066324 3.496364 4.702521 2.191739 5.753850 5.427154 5.231863 2.810193 1.104653 7.149623 6.578414 8.046326 7.802740 6.046214 6.377975 6.870007 2.477893 6.219560 4.739567 3.855106 3.211806 2.579605 3.808617 1.790720 0.000000 2.859636 5.840266 7.135305 2.892180 4.279140 2.212928 4.949606 4.237398 5.274513 2.812980 1.107927 6.352271 5.184688 7.006297 6.514711 6.550168 6.269325 7.280888 3.101539 6.201804 5.108079 2.309091 2.646987 3.111199 3.844780 1.792688 1.775693 0.000000 4.476960 3.897151 5.210609 4.280309 2.994953 5.634739 2.195277 3.466613 3.165635 6.342093 6.733243 1.096317 3.980366 2.177101 3.461421 5.147273 3.990122 5.796432 5.663674 2.503446 4.086367 5.456438 6.613925 7.340920 5.920492 6.601419 7.662075 7.072793 0.000000 2.900469 6.759556 7.818638 4.228328 4.518725 5.438278 3.496641 2.194785 5.982548 5.996126 5.618508 3.979932 1.095773 3.465988 2.185418 8.101869 6.605542 8.645871 6.287712 6.247997 6.598146 2.876349 5.478677 6.991283 6.269680 5.576556 6.688032 5.116653 5.076097 0.000000 5.269421 6.186415 7.172809 5.710754 4.791240 7.214996 3.432144 3.891837 5.466392 7.879148 8.055095 2.171076 3.451217 1.095624 2.180647 7.512682 5.984319 8.012243 7.531633 4.951216 6.365052 6.024203 7.836876 8.960784 7.597970 7.870737 9.107478 8.098112 2.502646 4.357000 0.000000 4.699063 7.302901 8.260315 5.695719 5.350174 7.144995 3.929711 3.409336 6.526908 7.749823 7.627445 3.452282 2.170800 2.183467 1.095544 8.704408 7.035540 9.193317 7.775769 6.376963 7.332464 5.074895 7.398606 8.827400 7.739578 7.474339 8.726420 7.342647 4.352244 2.512539 2.496946 0.000000 6.113028 2.184021 3.370041 4.755994 4.192200 4.522657 5.451830 6.489861 2.871435 4.714266 5.819571 6.070316 7.831625 7.467930 8.239930 1.087414 3.281571 2.274601 3.656190 3.336273 2.533718 6.869082 5.720609 4.927958 4.071721 6.082515 5.957616 6.705884 5.664789 8.663241 8.105359 9.322221 0.000000 4.201880 2.180497 2.172391 3.630874 2.883200 4.422688 3.143736 3.984790 2.891262 4.231016 5.898184 3.505926 4.932444 4.522843 5.140481 3.285046 1.086771 3.247581 4.553899 3.254211 3.879218 5.023755 4.486734 5.146982 3.380029 6.342667 6.582696 6.174428 3.482247 5.768582 5.160836 6.089600 4.274468 0.000000 7.380412 3.298572 2.176880 6.219249 5.732022 6.000993 6.751987 7.691496 4.716676 5.452773 7.440337 7.237039 8.902310 8.494188 9.244937 2.242561 3.222591 1.087723 5.481308 5.167410 4.895790 8.067828 6.224021 5.606631 4.459161 8.013622 7.536519 8.084713 6.832072 9.688534 9.045108 10.252648 2.803000 4.241659 0.000000 C15H17N3 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 0 222.1805999999999 AuxInfo=1/0/N:10,11,14,15,12,13,18,16,9,17,6,7,5,8,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:35NNN2C3C3CC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s2s5;s6;s6;s7;s8;s12;s13s14;s2;s2s3;s3s16;s6;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5683961 0.3256259 0.2339560 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= 10153 NPrTT= 51789 LenC2= 9315 LenP2D= 30603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.99D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.763635646330 -744.825030819749 -0.061395173419 -744.976652168346 -0.151621348597 -744.394618108889 0.582034059457 -744.982139000144 -0.587520891255 -745.047928242413 -0.065789242269 -745.048621740674 -0.000693498261 -745.048672964200 -0.000051223526 -745.048687252176 -0.000014287977 -745.048773422754 -0.000086170577 -745.048773434114 -0.000000011360 -745.048773687307 -0.000000253193 -745.048773797326 -0.000000110019 -745.048773812485 -0.000000015158 -745.048773812831 -0.000000000347 -745.048773812899 -0.000000000067 -745.048773812916 -0.000000000017 -745.048773813 17 7.413031640068e+02 -4.250264806445e+03 1.504065193600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605916. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.81D+02 1.15D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.02D+02 1.80D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 4.08D-01 7.74D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.43D-04 1.03D-03. 66 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 3.20D-08 2.79D-05. 7 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 3.93D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.19D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.713 -22.186 180.992 -14.159 -3.372 125.351 390.669 -46.886 342.943 -45.233 -13.468 242.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2774.400S 2017-10-21T01:28:47.000+02:00 -14.05047 -14.04798 -13.97358 -9.95514 -9.94664 -9.94146 -9.93556 -9.92848 -9.92251 -9.90929 -9.90893 -9.90635 -9.90464 -9.90441 -9.90319 -9.90275 -9.89996 -9.89149 -0.92578 -0.90497 -0.80365 -0.76842 -0.74289 -0.72278 -0.67632 -0.66846 -0.65746 -0.63989 -0.62633 -0.57615 -0.55601 -0.53608 -0.52690 -0.51886 -0.50201 -0.48485 -0.46963 -0.44726 -0.42660 -0.41195 -0.40581 -0.39739 -0.39223 -0.38954 -0.38616 -0.38090 -0.37840 -0.36294 -0.35546 -0.35137 -0.34792 -0.33988 -0.32356 -0.31353 -0.30805 -0.30464 -0.29864 -0.29293 -0.25114 -0.22966 -0.20305 -0.20050 -0.19760 -0.18328 -0.04840 -0.01503 -0.00993 0.00744 0.02536 0.03782 0.06601 0.08898 0.09546 0.10522 0.10898 0.11327 0.11553 0.11755 0.12047 0.12848 0.13329 0.13436 0.13696 0.14727 0.15585 0.16034 0.16601 0.16833 0.16990 0.17466 0.17810 0.19171 0.19303 0.20271 0.20992 0.21672 0.22810 0.23151 0.23748 0.24684 0.25214 0.26431 0.27106 0.27699 0.28341 0.28780 0.29556 0.30740 0.30976 0.31459 0.32635 0.33467 0.33996 0.34673 0.34957 0.35604 0.36184 0.36350 0.37156 0.37213 0.37811 0.38315 0.39249 0.39423 0.40054 0.40120 0.40827 0.41619 0.42288 0.43767 0.44101 0.44782 0.45435 0.45895 0.46833 0.48779 0.49491 0.50667 0.51394 0.53349 0.55341 0.57739 0.58387 0.59120 0.60876 0.61039 0.61923 0.62126 0.63890 0.64212 0.64504 0.67550 0.69967 0.70964 0.73321 0.76351 0.78694 0.80135 0.82831 0.83655 0.84139 0.87131 0.88447 0.90167 0.90767 0.91880 0.93209 0.96264 0.96893 0.98415 1.00609 1.02934 1.04808 1.07175 1.08153 1.08673 1.12058 1.12544 1.12625 1.13898 1.14254 1.15027 1.16523 1.19356 1.20648 1.21022 1.26522 1.27043 1.27732 1.30598 1.35574 1.37133 1.45644 1.48030 1.49825 1.50515 22.32015 22.41499 22.48420 22.49199 22.55707 22.57813 22.58468 22.60780 22.62857 22.65006 22.65971 22.68068 22.68922 22.76476 22.81448 31.45317 31.51787 31.53299 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.484421 -0.114101 -0.105349 0.297040 0.150511 -0.204113 0.164402 0.201856 -0.541363 -0.683710 -0.711523 -0.415775 -0.363616 -0.254026 -0.221790 -0.195265 -0.195947 -0.332606 0.215176 0.247247 0.216385 0.305228 0.202915 0.218875 0.259351 0.234078 0.233294 0.191102 0.230781 0.230990 0.222090 0.222892 0.253806 0.277082 0.248504 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 N N N C C C C C C C C C C C C C C C -0.179193 -0.114101 -0.105349 0.297040 0.150511 0.011062 0.164402 0.201856 -0.077731 -0.002569 -0.053049 -0.184994 -0.132627 -0.031936 0.001102 0.058540 0.081135 -0.084102 0.00000 8.41279241e-01 1.74805668e+00 1.03704727e+00 2.25713381e+02 -2.21863298e+01 1.80991776e+02 -1.41592522e+01 -3.37185022e+00 1.25350949e+02 -11.3037 -4.7688 0.0002 0.0003 0.0005 6.1366 15.5896 23.3759 41.0468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4951 22.9268 41.0290 57.4726 79.2547 144.0732 151.2906 179.8234 208.9009 215.4015 240.5774 249.8355 281.1530 306.0748 330.5695 403.8890 410.0560 457.1270 485.5035 547.1449 564.3224 576.8708 593.9776 611.6515 634.0635 653.2660 675.8199 721.7766 722.8416 748.1951 753.4156 787.0566 790.9417 802.3014 834.5782 851.3060 872.3772 881.0487 888.2194 914.7279 929.9418 953.7561 971.1665 996.2775 1004.6316 1017.5374 1050.3298 1062.0493 1096.4171 1105.0296 1109.9901 1132.0334 1164.3890 1172.2652 1193.7880 1207.6033 1238.0119 1240.5509 1254.7442 1287.4491 1289.1109 1306.7524 1323.8175 1329.6753 1351.0165 1376.6342 1378.6633 1396.1810 1410.8789 1432.2216 1438.3542 1461.8967 1465.4861 1467.7838 1471.3756 1480.1885 1486.2831 1488.0699 1488.7647 1570.4818 1589.3872 1631.2950 2972.1530 2978.2258 2987.4969 2992.8097 3042.8707 3061.9426 3074.2081 3085.8917 3091.8644 3122.4686 3129.6326 3144.1834 3163.4064 3217.8074 3239.5165 3248.5386 3605.5836 4.6359 3.0517 3.4043 5.4996 3.5866 3.2817 4.8423 4.1705 2.7462 1.1789 1.7785 1.4843 2.8215 3.5522 3.6899 3.6891 2.6854 3.7136 4.0798 1.1426 3.1171 3.7705 5.4396 3.2733 4.1638 3.7837 5.0752 1.8575 1.8546 1.5966 3.3509 1.8905 2.2707 3.1754 1.4114 1.5234 4.2419 6.0148 2.4132 1.1874 1.3845 1.4564 1.3020 2.5090 4.2060 1.9672 1.5880 1.4935 2.6106 1.8321 2.3475 1.8206 1.3545 1.4562 1.8460 1.7358 1.4677 2.1120 1.8634 1.5309 1.4909 2.9431 5.0138 1.4978 1.9861 1.9377 1.2195 1.3064 3.9290 2.5116 2.7996 2.9989 1.0526 1.3420 1.7677 2.1421 1.1323 1.4579 1.2241 7.1607 6.1177 7.0412 1.0382 1.0376 1.0796 1.0602 1.1031 1.0972 1.0996 1.1007 1.1002 1.0856 1.0888 1.0948 1.1000 1.0907 1.0982 1.1087 1.0799 0.0007 0.0009 0.0034 0.0107 0.0133 0.0401 0.0653 0.0795 0.0706 0.0322 0.0606 0.0546 0.1314 0.1961 0.2376 0.3546 0.2660 0.4572 0.5666 0.2015 0.5849 0.7393 1.1307 0.7215 0.9863 0.9514 1.3657 0.5702 0.5709 0.5266 1.1207 0.6900 0.8370 1.2043 0.5792 0.6505 1.9020 2.7509 1.1217 0.5854 0.7054 0.7806 0.7235 1.4673 2.5011 1.2001 1.0322 0.9926 1.8490 1.3181 1.7041 1.3746 1.0820 1.1790 1.5500 1.4914 1.3253 1.9150 1.7285 1.4951 1.4597 2.9610 5.1769 1.5603 2.1359 2.1636 1.3657 1.5005 4.6080 3.0354 3.4126 3.7761 1.3319 1.7035 2.2547 2.7652 1.4737 1.9020 1.5985 10.4057 9.1053 11.0398 5.4037 5.4226 5.6770 5.5949 6.0179 6.0608 6.1227 6.1757 6.1968 6.2362 6.2833 6.3765 6.4854 6.6539 6.7905 6.8934 8.2714 1.1795 0.4367 1.2962 2.2046 0.3017 0.0230 0.6110 1.2492 2.2079 0.1439 1.4860 0.3804 0.0838 1.9688 1.2599 5.5857 0.4100 3.1427 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