Gaussian 09 GINC-KIMIK2020 CBGUSER 000250363 EM64L-G09RevD.01 10-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 286.2856999999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;;;s7;s8;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20999.inp" -scrdir="/scratch/" chk=000250363.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 000250363 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 6 3 4 23 5 11 6 12 13 14 9 11 15 10 12 16 13 17 14 18 24 25 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 1.7482 1.7482 1.412 1.412 1.0209 1.4316 1.3876 1.4316 1.3876 1.371 1.371 1.4206 1.4255 1.4323 1.4206 1.4255 1.4323 1.4304 1.4296 1.4304 1.4296 1.0868 1.0868 1.0928 1.0928 1.3726 1.0883 1.3726 1.0883 1.3729 1.0894 1.3729 1.0894 1.4254 1.0896 1.4254 1.0896 1.0882 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 5 2 2 6 1 1 3 1 1 4 9 9 11 10 10 12 7 7 13 8 8 14 3 3 7 4 4 8 5 5 9 6 6 10 7 7 19 8 8 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 4 23 23 5 11 11 6 12 12 3 13 13 4 14 14 11 15 15 12 16 16 13 17 17 14 18 18 7 24 24 8 25 25 9 26 26 10 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 105.2033 126.5851 116.7074 116.7074 121.8156 118.567 119.6174 121.8154 118.5671 119.6175 122.2901 116.8311 120.8788 122.2902 116.8311 120.8787 119.6392 118.9699 121.3909 119.6392 118.9699 121.3909 119.0945 119.3864 121.5191 119.0944 119.3864 121.5192 120.3634 121.3132 118.3234 120.3634 121.3132 118.3233 120.4067 121.2381 118.3552 120.4068 121.2382 118.355 120.3653 118.6905 120.9442 120.3653 118.6906 120.9441 120.4219 118.7026 120.8755 120.4218 118.7027 120.8755 120.6108 120.7544 118.6348 120.6109 120.7542 118.6349 120.2457 120.9426 118.8118 120.2457 120.9423 118.8121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 4 4 23 23 3 3 23 23 2 2 11 11 2 2 5 5 2 2 12 12 2 2 6 6 1 1 3 3 1 1 4 4 11 11 15 15 9 9 15 15 9 9 11 11 12 12 16 16 10 10 16 16 10 10 12 12 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 15 15 32 32 16 16 33 33 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 6 6 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 13 4 14 5 11 5 11 6 12 6 12 1 13 1 13 7 24 7 24 1 14 1 14 8 25 8 25 9 26 9 26 10 27 10 27 13 17 13 17 3 24 3 24 19 28 19 28 14 18 14 18 4 25 4 25 20 29 20 29 5 26 5 26 21 30 21 30 6 27 6 27 22 31 22 31 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 35 0.0705 -179.939 -0.0792 179.933 -0.0928 179.9161 179.9885 -0.0026 0.0834 -179.9204 -179.998 -0.0017 0.0031 -179.987 179.9941 0.004 179.9853 -0.0143 -0.0061 179.9944 0.0148 -179.9978 -179.9814 0.006 179.9998 0.0045 -0.0039 -179.9992 -179.9893 0.0105 0.0013 -179.9989 179.9849 -0.0186 -0.0032 179.9934 0.0023 -179.9982 -179.9967 0.0028 0.0029 -179.9975 -179.9981 0.0015 -0.0027 179.9998 179.9983 0.0008 0.0037 -179.9971 -179.9987 0.0006 -0.0009 179.9946 -179.9984 -0.003 -0.0017 -179.9994 179.9959 -0.0018 -0.0044 179.9958 179.9961 -0.0037 -0.0004 179.9969 179.9991 -0.0036 -0.0017 -179.9983 179.9991 0.0025 0.0007 179.9984 180.0 -0.0023 0.0001 -179.9982 179.9977 -0.0007 0.0015 -179.9985 179.9992 -0.0009 -0.0022 179.9976 -179.9994 0.0004 -0.0009 179.9969 -179.9986 -0.0008 0.0023 -179.9975 -179.9993 0.0009 -0.0002 -179.998 179.9999 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 13203 NPrTT= 67661 LenC2= 10925 LenP2D= 34908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01299 0.01533 0.01632 0.01699 0.01714 0.01714 0.01729 0.01740 0.01742 0.01756 0.01796 0.01806 0.01891 0.01910 0.01939 0.01940 0.01942 0.01945 0.02028 0.02029 0.02070 0.02070 0.02072 0.02074 0.02098 0.02098 0.02145 0.02154 0.02172 0.02176 0.02269 0.02269 0.14170 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16034 0.20061 0.22000 0.22003 0.22507 0.22546 0.23241 0.23489 0.23900 0.24055 0.24270 0.24555 0.24726 0.25000 0.25000 0.25550 0.26183 0.30301 0.34493 0.34528 0.34862 0.34871 0.34882 0.34914 0.35010 0.35018 0.35018 0.35096 0.35181 0.35327 0.35856 0.36949 0.38675 0.38715 0.38788 0.39220 0.39248 0.39727 0.40886 0.40972 0.41172 0.41562 0.41789 0.42603 0.42919 0.43460 0.44227 0.46554 0.46820 0.48484 0.48496 0.49551 0.49650 0.49840 0.54355 RFO step: Lambda=-5.67962148D-05 EMin= 1.29936868D-02 1 2 3 0.00170228 0.00000586 0.00000000 0.00000345 0.00000254 0.00000254 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 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 D93 D94 D95 D96 D97 D98 D99 D100 3.45079 3.45079 2.65915 2.65915 1.92923 2.72522 2.65120 2.72522 2.65119 2.63448 2.63448 2.73385 2.70108 2.71158 2.73385 2.70108 2.71158 2.70775 2.70813 2.70775 2.70813 2.07557 2.07557 2.07303 2.07303 2.64190 2.07343 2.64190 2.07343 2.64236 2.07299 2.64236 2.07299 2.70800 2.07093 2.70799 2.07093 2.07045 2.07045 1.79077 2.25318 2.01500 2.01500 2.12239 2.08320 2.07759 2.12239 2.08320 2.07759 2.13882 2.04924 2.09513 2.13882 2.04924 2.09513 2.07349 2.07495 2.13474 2.07349 2.07495 2.13474 2.06983 2.08345 2.12990 2.06983 2.08345 2.12990 2.12707 2.08262 2.07349 2.12707 2.08262 2.07349 2.12325 2.08894 2.07099 2.12325 2.08894 2.07099 2.10517 2.07646 2.10155 2.10517 2.07646 2.10155 2.10439 2.07588 2.10291 2.10439 2.07588 2.10291 2.10176 2.09836 2.08307 2.10176 2.09835 2.08307 2.09664 2.10079 2.08576 2.09664 2.10078 2.08576 0.00159 -3.14035 -0.00163 3.14034 -0.00146 3.14017 3.14134 -0.00021 0.00142 -3.14021 -3.14139 0.00016 -0.00035 -3.14158 3.14121 -0.00003 3.14148 -0.00012 -0.00007 3.14152 0.00043 -3.14155 -3.14112 0.00008 -3.14151 0.00008 0.00004 -3.14156 -3.14116 0.00037 0.00010 -3.14157 3.14109 -0.00041 -0.00013 3.14156 -0.00004 3.14156 -3.14158 0.00002 0.00010 -3.14148 -3.14154 0.00005 -0.00001 3.14158 -3.14154 0.00004 0.00007 -3.14154 -3.14159 0.00000 -0.00011 3.14148 3.14154 -0.00005 0.00000 -3.14159 3.14153 -0.00006 -0.00006 -3.14159 3.14153 0.00001 -0.00002 3.14158 3.14157 -0.00001 0.00006 3.14155 -3.14153 -0.00003 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14158 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00171 0.00171 -0.00043 -0.00043 0.00008 -0.00112 0.00037 -0.00112 0.00037 -0.00085 -0.00085 0.00028 -0.00055 -0.00060 0.00028 -0.00055 -0.00060 -0.00021 -0.00063 -0.00021 -0.00063 -0.00023 -0.00023 -0.00018 -0.00018 -0.00013 -0.00032 -0.00013 -0.00032 -0.00011 -0.00029 -0.00011 -0.00029 -0.00130 -0.00017 -0.00130 -0.00017 -0.00021 -0.00021 -0.00042 -0.00022 0.00011 0.00011 0.00067 0.00010 -0.00077 0.00067 0.00010 -0.00077 -0.00035 -0.00058 0.00093 -0.00035 -0.00058 0.00093 -0.00011 -0.00030 0.00041 -0.00011 -0.00030 0.00041 -0.00028 -0.00015 0.00043 -0.00028 -0.00015 0.00043 0.00036 -0.00039 0.00003 0.00036 -0.00039 0.00003 -0.00013 -0.00003 0.00016 -0.00013 -0.00003 0.00016 0.00023 0.00014 -0.00036 0.00023 0.00014 -0.00036 0.00021 0.00012 -0.00032 0.00021 0.00012 -0.00032 0.00006 -0.00027 0.00020 0.00006 -0.00027 0.00020 -0.00004 -0.00019 0.00024 -0.00004 -0.00019 0.00024 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 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 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 0.00873 0.00873 -0.00252 -0.00252 0.00074 -0.00010 0.00016 -0.00010 0.00016 -0.00041 -0.00041 0.00284 -0.00153 -0.00180 0.00284 -0.00153 -0.00180 -0.00144 -0.00164 -0.00144 -0.00164 0.00097 0.00097 0.00055 0.00055 0.00109 0.00041 0.00109 0.00041 0.00101 0.00034 0.00100 0.00034 -0.00110 0.00011 -0.00110 0.00011 0.00020 0.00020 -0.00486 0.00077 -0.00038 -0.00038 0.00091 -0.00002 -0.00089 0.00091 -0.00002 -0.00089 0.00114 -0.00200 0.00086 0.00114 -0.00200 0.00086 -0.00063 -0.00016 0.00079 -0.00063 -0.00016 0.00079 -0.00009 0.00007 0.00002 -0.00009 0.00007 0.00002 0.00088 -0.00258 0.00171 0.00088 -0.00258 0.00171 -0.00013 -0.00168 0.00181 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-0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 3.46169 3.46169 2.65724 2.65724 1.92957 2.72196 2.65260 2.72196 2.65260 2.63292 2.63292 2.73615 2.69937 2.70957 2.73615 2.69937 2.70957 2.70697 2.70609 2.70697 2.70609 2.07527 2.07527 2.07259 2.07259 2.64244 2.07263 2.64244 2.07263 2.64293 2.07225 2.64293 2.07225 2.70406 2.07052 2.70406 2.07052 2.06997 2.06997 1.78756 2.25231 2.01544 2.01544 2.12563 2.08422 2.07333 2.12563 2.08422 2.07333 2.13762 2.04633 2.09924 2.13762 2.04633 2.09924 2.07283 2.07351 2.13685 2.07283 2.07351 2.13685 2.06844 2.08287 2.13188 2.06844 2.08287 2.13188 2.12980 2.07890 2.07449 2.12980 2.07890 2.07449 2.12274 2.08788 2.07256 2.12274 2.08788 2.07256 2.10650 2.07807 2.09861 2.10650 2.07807 2.09861 2.10557 2.07727 2.10035 2.10557 2.07727 2.10035 2.10181 2.09606 2.08532 2.10181 2.09606 2.08532 2.09611 2.09894 2.08813 2.09611 2.09894 2.08813 0.00187 -3.14016 -0.00188 3.14015 -0.00145 3.14014 3.14132 -0.00027 0.00145 -3.14014 -3.14132 0.00028 -0.00055 3.14150 3.14104 -0.00010 3.14156 -0.00006 -0.00003 3.14153 0.00056 -3.14148 -3.14104 0.00010 -3.14158 0.00005 0.00002 -3.14154 -3.14103 0.00048 0.00013 -3.14154 3.14102 -0.00048 -0.00014 3.14154 -0.00008 3.14153 3.14158 0.00000 0.00011 -3.14145 -3.14155 0.00008 0.00000 3.14159 -3.14152 0.00006 0.00008 -3.14153 -3.14158 0.00000 -0.00011 3.14144 3.14155 -0.00008 0.00000 -3.14159 3.14152 -0.00006 -0.00005 -3.14156 3.14153 0.00002 -0.00001 3.14158 -3.14158 0.00000 0.00005 3.14156 -3.14153 -0.00002 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001711 0.000350 0.007676 0.001701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.669683e-05 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 1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 6 3 4 23 5 11 6 12 13 14 9 11 15 10 12 16 13 17 14 18 24 25 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 1.8261 1.8261 1.4072 1.4072 1.0209 1.4421 1.403 1.4421 1.403 1.3941 1.3941 1.4467 1.4294 1.4349 1.4467 1.4294 1.4349 1.4329 1.4331 1.4329 1.4331 1.0983 1.0983 1.097 1.097 1.398 1.0972 1.398 1.0972 1.3983 1.097 1.3983 1.097 1.433 1.0959 1.433 1.0959 1.0956 1.0956 -DE/DX = 0.0017|-DE/DX = 0.0017|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 5 3 3 4 2 2 5 2 2 6 1 1 3 1 1 4 9 9 11 10 10 12 7 7 13 8 8 14 3 3 7 4 4 8 5 5 9 6 6 10 7 7 19 8 8 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 4 23 23 5 11 11 6 12 12 3 13 13 4 14 14 11 15 15 12 16 16 13 17 17 14 18 18 7 24 24 8 25 25 9 26 26 10 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 102.6036 129.0976 115.4512 115.4512 121.604 119.3586 119.0374 121.604 119.3586 119.0374 122.5454 117.4128 120.0419 122.5454 117.4128 120.0418 118.8025 118.886 122.3115 118.8025 118.886 122.3116 118.5926 119.3731 122.0343 118.5926 119.3731 122.0343 121.8723 119.3256 118.8021 121.8723 119.3256 118.8021 121.6533 119.6875 118.6591 121.6533 119.6876 118.6591 120.6174 118.9726 120.4099 120.6174 118.9727 120.4099 120.5729 118.939 120.4881 120.5729 118.939 120.4881 120.4218 120.2269 119.3513 120.4218 120.2269 119.3514 120.1289 120.3661 119.505 120.1289 120.3661 119.505 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 6 6 5 5 4 4 23 23 3 3 23 23 2 2 11 11 2 2 5 5 2 2 12 12 2 2 6 6 1 1 3 3 1 1 4 4 11 11 15 15 9 9 15 15 9 9 11 11 12 12 16 16 10 10 16 16 10 10 12 12 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 15 15 32 32 16 16 33 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 6 6 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 13 4 14 5 11 5 11 6 12 6 12 1 13 1 13 7 24 7 24 1 14 1 14 8 25 8 25 9 26 9 26 10 27 10 27 13 17 13 17 3 24 3 24 19 28 19 28 14 18 14 18 4 25 4 25 20 29 20 29 5 26 5 26 21 30 21 30 6 27 6 27 22 31 22 31 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 0.091 -179.9288 -0.0935 179.9283 -0.0839 179.9184 179.9857 -0.012 0.0812 -179.9211 -179.9884 0.0094 -0.0198 180.0006 179.9779 -0.0017 179.9936 -0.0066 -0.0041 179.9956 0.0249 -179.9975 -179.9729 0.0048 -179.9955 0.0043 0.0023 -179.9979 -179.9751 0.0209 0.0056 -179.9984 179.9713 -0.0233 -0.0075 179.9979 -0.0021 179.9979 180.001 0.001 0.006 -179.9937 -179.9972 0.003 -0.0004 179.999 -179.9971 0.0023 0.0038 -179.9967 -179.9996 -0.0001 -0.0065 179.9936 179.997 -0.0029 0.0001 -179.9998 179.9966 -0.0033 -0.0036 -179.9996 179.9964 0.0003 -0.0012 179.9994 -180.0012 -0.0006 0.0032 179.9978 -179.9963 -0.0016 0.0002 -179.9992 179.9997 0.0003 -0.0001 179.9994 -179.9995 0.0 -0.0002 -180.0001 179.9997 -0.0002 0.0007 -179.9993 -179.9999 0.0001 -0.0003 180.0 179.9991 -0.0006 0.0 180.0 -179.9995 0.0005 0.0003 -180.0 180.0002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2856999999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;;;s7;s8;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122337 0.000000 2.789238 1.412001 0.000000 2.789240 1.412001 2.522718 0.000000 1.748200 2.484907 1.431647 3.009462 0.000000 1.748200 2.484907 3.009459 1.431649 2.777653 0.000000 4.563016 3.721367 2.440759 4.959711 2.815743 5.334197 0.000000 4.563019 3.721368 4.959711 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3.784314 9.152542 2.486053 9.094751 1.433083 8.034013 3.783198 7.898914 2.507045 10.496247 2.842780 10.390912 0.000000 6.900003 6.184402 4.936728 7.469745 5.131081 7.847084 2.461062 9.919548 2.846490 10.202912 3.779850 8.606444 4.279012 9.224170 1.398031 11.111020 2.453616 11.598274 0.000000 6.900003 6.184403 7.469745 4.936728 7.847084 5.131081 9.919548 2.461062 10.202913 2.846490 8.606444 3.779851 9.224171 4.279013 11.111021 1.398031 11.598275 2.453616 12.366551 0.000000 6.536039 6.513425 5.143685 7.656243 4.927588 7.768783 2.854454 10.131510 2.459136 10.212186 4.283380 8.917889 3.779513 9.089629 2.457007 11.418316 1.398275 11.552459 1.433009 12.592090 0.000000 6.536039 6.513425 7.656243 5.143685 7.768784 4.927588 10.131510 2.854454 10.212186 2.459136 8.917889 4.283380 9.089629 3.779513 11.418316 2.457007 11.552460 1.398275 12.592090 1.433009 12.655689 0.000000 4.201134 1.020904 2.063263 2.063263 3.375092 3.375092 3.978344 3.978344 4.793659 4.793659 2.551525 2.551526 4.519129 4.519129 4.943850 4.943850 6.200837 6.200837 6.287293 6.287293 6.827805 6.827805 0.000000 5.035160 2.644486 2.164265 4.049513 3.449015 5.003527 2.182232 6.259688 3.467784 6.914480 1.098346 4.846828 3.919438 6.344578 2.736974 7.265147 4.664086 8.345909 4.128218 8.605236 4.924443 9.087954 2.321329 0.000000 5.035160 2.644486 4.049513 2.164265 5.003527 3.449015 6.259688 2.182232 6.914480 3.467784 4.846828 1.098346 6.344578 3.919438 7.265147 2.736973 8.345909 4.664086 8.605236 4.128218 9.087955 4.924443 2.321329 4.609846 0.000000 2.857327 4.642099 3.452318 5.118926 2.159120 4.548017 3.466319 7.347768 2.182724 6.957056 3.918092 6.521248 1.096999 5.617545 4.660037 8.771835 2.730822 8.115923 4.915849 9.678953 4.122660 9.388196 5.489513 5.016437 7.146897 0.000000 2.857328 4.642099 5.118926 3.452318 4.548017 2.159121 7.347768 3.466319 6.957056 2.182724 6.521248 3.918092 5.617545 1.096999 8.771835 4.660037 8.115923 2.730822 9.678953 4.915849 9.388196 4.122660 5.489513 7.146897 5.016437 5.621337 0.000000 6.744904 5.047885 4.140130 6.445638 4.932108 7.190284 2.188169 8.746465 3.472928 9.306628 2.741660 7.344740 4.660423 8.577758 1.097210 9.775588 3.939990 10.738604 2.170545 11.112126 3.455182 11.553495 4.831744 2.510555 7.111663 5.615691 9.247875 0.000000 6.744904 5.047886 6.445638 4.140130 7.190285 4.932109 8.746466 2.188169 9.306629 3.472928 7.344741 2.741660 8.577758 4.660424 9.775589 1.097210 10.738605 3.939990 11.112127 2.170545 11.553496 3.455182 4.831744 7.111663 2.510556 9.247875 5.615691 9.603979 0.000000 5.306455 6.326668 4.935631 7.161945 4.125307 6.872229 3.475498 9.550820 2.185969 9.330119 4.658456 8.540365 2.735807 8.044466 3.939749 10.938535 1.096978 10.551401 3.453107 11.957909 2.171403 11.783339 6.937260 5.617115 8.967146 2.500007 8.113453 5.036956 11.276493 0.000000 5.306455 6.326667 7.161944 4.935631 6.872229 4.125307 9.550820 3.475498 9.330119 2.185969 8.540365 4.658456 8.044466 2.735807 10.938535 3.939749 10.551401 1.096978 11.957908 3.453107 11.783339 2.171403 6.937260 8.967146 5.617115 8.113452 2.500007 11.276492 5.036956 10.598560 0.000000 7.984765 7.097968 5.915337 8.424463 6.203206 8.879027 3.456199 10.847529 3.942285 11.200509 4.672498 9.501596 5.374885 10.263652 2.167498 11.991974 3.438773 12.607475 1.095890 13.277688 2.189524 13.564067 7.097634 4.838378 9.417005 5.993601 10.747784 2.505120 11.927147 4.349771 12.999378 0.000000 7.984765 7.097968 8.424463 5.915337 8.879027 6.203206 10.847529 3.456199 11.200509 3.942285 9.501596 4.672498 10.263652 5.374885 11.991974 2.167498 12.607475 3.438773 13.277688 1.095890 13.564067 2.189524 7.097634 9.417004 4.838377 10.747784 5.993600 11.927147 2.505119 12.999378 4.349771 14.158841 0.000000 7.427862 7.594785 6.215424 8.711503 5.906048 8.756296 3.949985 11.184028 3.454989 11.213920 5.378998 9.990684 4.672275 10.049866 3.441930 12.485954 2.168990 12.532171 2.190990 13.642503 1.095636 13.665914 7.923048 6.002039 10.179082 4.832967 10.284805 4.351087 12.639019 2.508708 12.715696 2.509775 14.625145 0.000000 7.427862 7.594785 8.711503 6.215423 8.756296 5.906048 11.184027 3.949985 11.213920 3.454989 9.990684 5.378999 10.049866 4.672275 12.485953 3.441930 12.532171 2.168990 13.642503 2.190990 13.665914 1.095636 7.923048 10.179081 6.002039 10.284804 4.832967 12.639018 4.351087 12.715696 2.508707 14.625145 2.509776 14.661926 0.000000 1.0454375 0.1112339 0.1005369 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= 240 240 240 240 240 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 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= 13203 NPrTT= 67661 LenC2= 10878 LenP2D= 34589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.88D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1221.17108578623 -1221.19123805443 -0.020152268194 -1221.43078803505 -0.239549980623 -1220.86039125246 0.570396782596 -1221.52417893883 -0.663787686377 -1221.57025060622 -0.046071667389 -1221.57111787465 -0.000867268428 -1221.57117578236 -0.000057907712 -1221.57119073624 -0.000014953882 -1221.57143164211 -0.000240905868 -1221.57143087355 0.000000768564 -1221.57143217922 -0.000001305674 -1221.57143225598 -0.000000076756 -1221.57143228338 -0.000000027405 -1221.57143228446 -0.000000001075 -1221.57143228468 -0.000000000219 -1221.57143228465 0.000000000024 -1221.57143228 17 1.217276040905e+03 -6.202263121015e+03 2.091423120234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.29832289e-07 7.11748439e-01 -2.31871713e-04 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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000000252 -0.045669118 0.000051678 -0.000000268 -0.011963430 -0.000019512 -0.010177494 0.012454346 0.000023000 0.010178459 0.012453199 0.000019018 0.002887702 0.017669806 -0.000013220 -0.002887674 0.017670647 -0.000011392 0.000869133 0.017282609 0.000001957 -0.000868183 0.017281901 0.000011328 0.001375249 -0.016576693 -0.000002209 -0.001373188 -0.016576610 -0.000001590 0.010518694 -0.005339422 -0.000008164 -0.010519737 -0.005339588 -0.000012737 0.020240905 -0.000464390 -0.000013924 -0.020242795 -0.000464264 -0.000020816 -0.015789048 0.004743854 0.000011128 0.015787832 0.004744342 0.000010018 -0.014160380 -0.009068206 0.000008934 0.014159420 -0.009067034 0.000003365 0.017638429 -0.003908680 -0.000008035 -0.017638991 -0.003906732 -0.000011307 0.015614181 0.007302489 -0.000008516 -0.015613219 0.007299872 -0.000009546 -0.000000030 -0.001358470 0.000001291 -0.002674650 0.006522028 0.000003137 0.002674653 0.006522103 0.000003664 -0.001402881 -0.002247724 -0.000000592 0.001403136 -0.002247728 0.000001501 -0.000024750 0.005659952 -0.000000118 0.000024902 0.005659535 0.000002797 0.000597607 -0.004765350 -0.000001869 -0.000597656 -0.004765377 -0.000000925 0.003068399 0.003059569 -0.000001752 -0.003067519 0.003058892 -0.000000762 0.004104477 -0.002828428 -0.000003335 -0.004104465 -0.002827900 -0.000002492 0.045669118 0.008894326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1221.58268328392 -1221.58298048487 -0.000297200949 -1221.58288186286 0.000098622009 -1221.58307201669 -0.000190153831 -1221.58309013748 -0.000018120786 -1221.58338811336 -0.000297975881 -1221.58338845475 -0.000000341386 -1221.58338859241 -0.000000137665 -1221.58338876985 -0.000000177436 -1221.58338880412 -0.000000034267 -1221.58338880625 -0.000000002131 -1221.58338880639 -0.000000000143 -1221.58338880641 -0.000000000025 -1221.58338880642 -0.000000000006 -1221.58338881 14 1.216238361589e+03 -6.157832507740e+03 2.069802579575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.110635 -14.047114 -9.969843 -9.969838 -9.951614 -9.951607 -9.920957 -9.920957 -9.918727 -9.918726 -9.915289 -9.915285 -9.911524 -9.911521 -9.907062 -9.907060 -9.906662 -9.906661 -9.906048 -9.906047 -9.905341 -9.905340 -7.712369 -5.735554 -5.730312 -5.721599 -0.895811 -0.804195 -0.797210 -0.767123 -0.758321 -0.718702 -0.712808 -0.696464 -0.683869 -0.664758 -0.645295 -0.633654 -0.590654 -0.581862 -0.566817 -0.546318 -0.542072 -0.532840 -0.499152 -0.494753 -0.472144 -0.456777 -0.444283 -0.430237 -0.419326 -0.416804 -0.405437 -0.400412 -0.389829 -0.384267 -0.383058 -0.374148 -0.373849 -0.364587 -0.357795 -0.355344 -0.344738 -0.334095 -0.317876 -0.306595 -0.303800 -0.301587 -0.301013 -0.296718 -0.292656 -0.262189 -0.254973 -0.244183 -0.230043 -0.202951 -0.180044 -0.165704 -0.074705 -0.067262 -0.053119 -0.023981 -0.013927 -0.012906 -0.004853 0.019047 0.039283 0.047003 0.068056 0.102801 0.105316 0.106806 0.115076 0.115127 0.124029 0.125975 0.128657 0.131386 0.131905 0.136655 0.137435 0.157058 0.166105 0.180785 0.191011 0.199547 0.210345 0.213605 0.216693 0.224651 0.227262 0.229804 0.239558 0.243378 0.253862 0.255009 0.261869 0.264004 0.267697 0.284284 0.286744 0.290966 0.300951 0.301724 0.305822 0.310716 0.328938 0.331101 0.339029 0.344511 0.352067 0.352378 0.355697 0.356067 0.358920 0.362312 0.364318 0.365280 0.370404 0.377527 0.378878 0.390750 0.396618 0.399799 0.400893 0.402284 0.402997 0.409683 0.412337 0.412620 0.414384 0.424588 0.425588 0.425887 0.433949 0.442061 0.446481 0.450096 0.469567 0.472652 0.486163 0.488273 0.496081 0.520427 0.524493 0.528099 0.543962 0.557827 0.562548 0.567855 0.574000 0.581375 0.588352 0.588506 0.614688 0.625750 0.633588 0.634951 0.668595 0.673637 0.682528 0.685075 0.696340 0.720965 0.745753 0.756353 0.767155 0.780093 0.790395 0.830928 0.832957 0.842288 0.893381 0.913172 0.919261 0.928365 0.945943 0.960537 0.968717 0.969215 0.978605 0.986483 0.986552 0.996019 1.025869 1.033427 1.050343 1.062353 1.067945 1.071203 1.091132 1.143993 1.155832 1.156848 1.166185 1.196429 1.197583 1.242509 1.256817 1.289748 1.296730 1.337574 1.377945 1.390704 1.416948 1.443536 1.469085 1.492767 5.109303 5.157478 5.298216 7.541915 22.250537 22.285962 22.463077 22.466528 22.560351 22.561614 22.571553 22.572069 22.591734 22.619255 22.676685 22.680505 22.694162 22.715940 22.742372 22.758255 22.763252 22.769483 22.790957 22.795539 31.516504 191.819814 121.095763 22.045065 15.955202 15.955798 15.953507 15.954300 15.953794 15.953881 15.953468 15.953599 15.953172 15.953596 15.953018 15.953400 15.955741 15.955971 15.954343 15.954457 15.954843 15.954912 15.956075 15.956182 18.391908 17.451262 17.459861 17.472575 1.846450 1.504358 1.577368 1.736411 1.550882 1.654171 1.606466 1.662412 1.680931 1.643999 1.741362 1.885666 1.464683 1.627377 1.592135 1.297283 1.446108 1.669541 1.490864 1.382786 1.425437 1.141254 1.374902 1.627384 1.357029 1.416226 1.256263 1.313533 1.063368 1.411193 1.431714 1.235820 1.401658 1.517173 1.487528 0.928963 1.413989 1.026614 1.559966 1.623189 1.611835 1.035263 1.325334 1.440423 1.593701 1.100137 1.167639 1.256544 1.197293 1.212135 1.473755 1.624969 1.422741 1.486343 1.488810 1.586162 1.389509 1.400187 1.976479 2.489708 1.668459 1.358001 1.883079 1.131964 1.183733 1.256653 1.390341 1.225558 1.483362 1.696201 1.667625 1.156594 1.105971 1.324990 1.195541 1.646966 1.396675 1.879872 1.589537 1.346863 1.538916 1.258460 1.148149 1.150772 1.083406 1.226177 1.092799 1.163334 1.276608 1.355653 1.399844 1.284118 1.674502 1.314023 1.399136 1.876835 1.578402 1.459845 1.345100 1.531550 2.023226 1.465257 1.941980 2.084001 1.415790 1.659337 2.106415 1.966825 1.441795 1.815820 1.404338 1.872378 1.473738 1.344667 2.092367 1.693956 1.529649 1.884499 1.955330 2.044351 1.792617 2.484195 1.455093 1.542299 1.574029 2.339970 2.487170 1.521096 2.303084 2.151208 2.516258 2.147111 1.865151 2.052424 1.483746 1.547511 1.554873 2.728585 1.541267 1.512891 2.376051 2.479653 2.778384 1.547931 1.916672 2.807114 2.527873 2.374345 2.787705 2.428643 1.788545 3.170708 3.298698 2.235719 3.033731 2.890930 2.828848 2.607872 2.325567 2.025285 2.052739 2.197682 2.189228 2.945068 2.497099 2.539431 2.734214 2.976079 2.642954 2.865789 2.802729 2.632141 2.903578 2.950795 2.893018 2.879865 2.855483 2.574287 3.045961 2.986934 2.971035 3.070505 2.858171 2.969008 2.985275 2.620398 2.895286 2.609805 2.944971 2.642443 2.769374 2.993015 3.063060 2.784105 2.700163 2.792458 2.872166 2.954504 2.995195 3.189124 2.919108 3.665748 13.838570 13.879621 13.874464 29.848818 57.410771 57.411991 57.407389 57.407265 57.413919 57.413589 57.399557 57.398848 57.400661 57.408378 57.402161 57.401020 57.405420 57.402907 57.399656 57.400736 57.389197 57.388461 57.378205 57.382025 80.070262 495.406890 1.216238361589D+03 PT1161.800S 2018-02-10T15:02:10.000+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 S N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.303786 -0.540434 0.688481 0.688481 -0.433740 -0.433739 0.433434 0.433435 0.386088 0.386087 -0.677753 -0.677753 -0.524146 -0.524145 -0.429348 -0.429349 -0.423591 -0.423593 -0.243940 -0.243938 -0.251142 -0.251142 0.308959 0.240532 0.240532 0.251227 0.251227 0.241560 0.241560 0.244526 0.244527 0.229726 0.229725 0.231931 0.231931 0.00000 -9.95161 -9.92096 -9.92096 -9.91873 -9.91873 -9.91529 -9.91529 -9.91152 -9.91152 -9.90706 -9.90706 -9.90666 -9.90666 -9.90605 -9.90605 -9.90534 -9.90534 -7.71237 -5.73555 -5.73031 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74105 1.22732 0.97839 1.00620 1.08508 0.86339 1.78852 1.79613 1.81082 0.21184 0.21118 0.20904 0.58040 0.67197 0.85702 0.27141 0.53740 0.92002 1.15903 0.83124 0.81093 0.76893 0.95726 0.98030 1.20329 0.09228 0.23342 0.48585 1.17433 0.81397 0.76108 0.28512 0.85733 0.91055 0.81810 -0.09045 -0.37113 0.18124 1.17433 0.81397 0.76108 0.28512 0.85733 0.91055 0.81810 -0.09045 -0.37113 0.18124 1.17434 0.81388 0.73246 0.71957 0.88522 0.87675 0.83535 0.09103 -0.01522 0.27886 1.17434 0.81388 0.73246 0.71957 0.88522 0.87675 0.83535 0.09103 -0.01522 0.27886 1.17435 0.81384 0.75571 0.43331 0.92272 0.91343 0.77207 -0.11155 -0.32649 0.20230 1.17435 0.81384 0.75571 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0.09462 0.02057 0.24879 1.17440 0.81416 0.75309 0.53186 0.93721 0.90883 0.76005 0.12555 -0.00882 0.25162 1.17440 0.81416 0.75309 0.53186 0.93721 0.90883 0.76005 0.12555 -0.00882 0.25162 0.49786 0.19610 0.51462 0.25502 0.51462 0.25502 0.51356 0.24069 0.51356 0.24069 0.51630 0.24605 0.51630 0.24605 0.51607 0.24233 0.51607 0.24233 0.51608 0.25751 0.51608 0.25751 0.51592 0.25612 0.51592 0.25612 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 S N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.232836 -0.522523 0.659856 0.659856 -0.392232 -0.392231 0.450306 0.450306 0.392972 0.392972 -0.666397 -0.666397 -0.521685 -0.521685 -0.428852 -0.428852 -0.422550 -0.422550 -0.241355 -0.241355 -0.247964 -0.247964 0.306049 0.230361 0.230361 0.245746 0.245746 0.237652 0.237652 0.241596 0.241596 0.226409 0.226409 0.227956 0.227956 0.00000 -7.08474587e-07 7.30667156e-01 -2.05117837e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.8572 -0.0005 1.8572 -119.6533 -115.7373 -145.3646 0.0000 0.0005 0.0116 7.2651 11.1811 -18.4462 0.0000 0.0005 0.0116 -0.0021 57.4093 -0.0569 -0.0007 4.3651 -0.1384 -0.0009 13.2817 -0.0151 -0.0047 -10985.2768 -1314.7705 -166.0190 -0.0055 -0.1192 -0.0051 0.1347 -0.1970 0.0519 -2033.5165 -2369.4620 -300.2205 0.1241 -0.0510 -0.0023 0 -1221.5833888 3.992E-9 8.211E-4 5.4014279,8.3128668,-13.7142947,0.000005,0.000408,0.0086457 C01 [X(C20H13N1S1)] -0.0000007 0.7306672 -0.0002051 @ 0.000000003 -0.002436560 0.000009741 -0.000000016 0.000158199 -0.000005369 -0.002057963 -0.001052863 0.000002619 0.002058086 -0.001053035 0.000003511 0.003108049 0.002653458 -0.000006146 -0.003107955 0.002653604 -0.000005630 -0.000205175 0.001358039 0.000000160 0.000205289 0.001358003 -0.000000323 0.000542440 -0.000991060 0.000000311 -0.000542282 -0.000991055 -0.000000986 0.001215637 -0.000542533 0.000000217 -0.001215807 -0.000542463 0.000000079 -0.000830175 -0.000143375 0.000000106 0.000829971 -0.000143414 0.000001272 -0.000516945 -0.000434908 0.000000129 0.000516716 -0.000434943 0.000000758 -0.000660913 0.000354598 -0.000000627 0.000660670 0.000354668 0.000000849 0.000271563 -0.001235253 -0.000000895 -0.000271372 -0.001235073 -0.000000700 0.000187316 0.001216476 0.000000689 -0.000187177 0.001216221 0.000000554 -0.000000002 0.000075972 0.000001636 -0.000174237 -0.000248429 0.000000330 0.000174262 -0.000248428 -0.000000340 -0.000107116 0.000173108 -0.000001038 0.000107154 0.000173109 -0.000001107 0.000273745 -0.000293735 0.000000111 -0.000273700 -0.000293715 -0.000000268 0.000184160 0.000306504 0.000000037 -0.000184137 0.000306494 -0.000000323 -0.000271817 0.000085473 0.000000448 0.000271756 0.000085474 0.000000082 -0.000273697 -0.000104301 0.000000116 0.000273669 -0.000104259 -0.000000002 286.2856999999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;;;s7;s8;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000250363 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C20H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2856999999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;;;s7;s8;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21434.inp" -scrdir="/scratch/" chk=000250363-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 000250363 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003109 0.000821 0.007777 0.002665 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.367404e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.2081760867 254 592 254 78 78 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 0 286.2856999999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;;;s7;s8;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180231 0.000000 2.871881 1.407159 0.000000 2.871880 1.407160 2.541194 0.000000 1.826080 2.487309 1.442124 3.053352 0.000000 1.826080 2.487310 3.053352 1.442124 2.850328 0.000000 4.683018 3.750158 2.475689 5.010393 2.858054 5.426949 0.000000 4.683019 3.750159 5.010394 2.475689 5.426950 2.858056 7.466965 0.000000 4.121982 4.275187 2.868168 5.287034 2.468453 5.312184 1.446692 7.749593 0.000000 4.121982 4.275188 5.287034 2.868168 5.312184 2.468454 7.749592 1.446693 7.762627 0.000000 4.158635 2.425726 1.402952 3.775337 2.451952 4.448753 1.429350 6.175807 2.475579 6.607220 0.000000 4.158635 2.425727 3.775337 1.402952 4.448754 2.451952 6.175807 1.429350 6.607220 2.475578 4.834300 0.000000 2.760836 3.750367 2.456882 4.444986 1.394106 4.163458 2.475923 6.815380 1.432882 6.630900 2.821094 5.836285 0.000000 2.760836 3.750368 4.444985 2.456882 4.163458 1.394106 6.815379 2.475923 6.630899 1.432882 5.836285 2.821093 5.399677 0.000000 6.116978 4.934383 3.795616 6.274848 4.292686 6.814057 1.434909 8.684541 2.481422 9.078799 2.508906 7.334248 3.782431 8.207201 0.000000 6.116978 4.934384 6.274847 3.795615 6.814058 4.292686 8.684541 1.434908 9.078799 2.481422 7.334247 2.508905 8.207201 3.782431 9.824914 0.000000 5.259182 5.708002 4.301119 6.701115 3.784314 6.628615 2.486054 9.152543 1.433083 9.094751 3.783198 8.034013 2.507045 7.898914 2.842780 10.496247 0.000000 5.259182 5.708003 6.701115 4.301118 6.628615 3.784314 9.152542 2.486053 9.094750 1.433082 8.034013 3.783197 7.898913 2.507044 10.496247 2.842780 10.390911 0.000000 6.900003 6.184402 4.936729 7.469745 5.131081 7.847083 2.461062 9.919548 2.846490 10.202913 3.779851 8.606445 4.279012 9.224171 1.398031 11.111021 2.453616 11.598274 0.000000 6.900003 6.184403 7.469745 4.936729 7.847084 5.131082 9.919548 2.461061 10.202913 2.846490 8.606445 3.779851 9.224171 4.279013 11.111021 1.398031 11.598275 2.453616 12.366551 0.000000 6.536039 6.513424 5.143685 7.656243 4.927588 7.768783 2.854455 10.131511 2.459136 10.212186 4.283380 8.917889 3.779513 9.089629 2.457007 11.418316 1.398275 11.552459 1.433009 12.592091 0.000000 6.536039 6.513425 7.656242 5.143684 7.768783 4.927588 10.131509 2.854454 10.212186 2.459135 8.917888 4.283379 9.089629 3.779513 11.418316 2.457007 11.552459 1.398276 12.592090 1.433009 12.655689 0.000000 4.201134 1.020903 2.063263 2.063263 3.375092 3.375091 3.978344 3.978344 4.793659 4.793658 2.551526 2.551526 4.519129 4.519129 4.943851 4.943850 6.200837 6.200836 6.287294 6.287293 6.827805 6.827805 0.000000 5.035159 2.644485 2.164265 4.049513 3.449014 5.003526 2.182232 6.259688 3.467783 6.914480 1.098346 4.846828 3.919438 6.344578 2.736974 7.265147 4.664085 8.345909 4.128218 8.605236 4.924443 9.087954 2.321329 0.000000 5.035159 2.644486 4.049513 2.164265 5.003526 3.449015 6.259688 2.182232 6.914480 3.467784 4.846828 1.098347 6.344578 3.919438 7.265147 2.736974 8.345909 4.664086 8.605236 4.128219 9.087955 4.924443 2.321328 4.609846 0.000000 2.857327 4.642099 3.452318 5.118926 2.159121 4.548017 3.466319 7.347769 2.182725 6.957056 3.918092 6.521248 1.096999 5.617545 4.660038 8.771836 2.730822 8.115922 4.915849 9.678953 4.122660 9.388195 5.489513 5.016437 7.146897 0.000000 2.857328 4.642099 5.118926 3.452318 4.548017 2.159121 7.347768 3.466320 6.957056 2.182724 6.521248 3.918092 5.617545 1.096999 8.771836 4.660037 8.115923 2.730821 9.678953 4.915849 9.388196 4.122659 5.489513 7.146897 5.016437 5.621337 0.000000 6.744904 5.047884 4.140130 6.445638 4.932108 7.190283 2.188169 8.746466 3.472927 9.306628 2.741660 7.344741 4.660423 8.577757 1.097210 9.775589 3.939990 10.738603 2.170545 11.112127 3.455182 11.553495 4.831744 2.510555 7.111663 5.615691 9.247874 0.000000 6.744904 5.047886 6.445638 4.140130 7.190284 4.932108 8.746465 2.188168 9.306628 3.472927 7.344741 2.741660 8.577758 4.660423 9.775589 1.097210 10.738604 3.939990 11.112127 2.170545 11.553496 3.455182 4.831744 7.111663 2.510556 9.247875 5.615690 9.603979 0.000000 5.306455 6.326668 4.935632 7.161945 4.125308 6.872230 3.475498 9.550821 2.185969 9.330120 4.658456 8.540365 2.735807 8.044467 3.939749 10.938536 1.096979 10.551401 3.453106 11.957909 2.171402 11.783339 6.937261 5.617115 8.967146 2.500008 8.113453 5.036956 11.276493 0.000000 5.306454 6.326668 7.161944 4.935631 6.872229 4.125307 9.550819 3.475498 9.330119 2.185968 8.540364 4.658455 8.044466 2.735807 10.938535 3.939749 10.551400 1.096978 11.957908 3.453107 11.783338 2.171403 6.937259 8.967145 5.617114 8.113452 2.500006 11.276491 5.036956 10.598560 0.000000 7.984766 7.097968 5.915338 8.424464 6.203207 8.879027 3.456200 10.847530 3.942285 11.200510 4.672499 9.501597 5.374885 10.263653 2.167499 11.991975 3.438774 12.607475 1.095890 13.277689 2.189525 13.564067 7.097635 4.838378 9.417005 5.993601 10.747785 2.505120 11.927148 4.349771 12.999378 0.000000 7.984765 7.097968 8.424462 5.915337 8.879026 6.203206 10.847528 3.456198 11.200509 3.942284 9.501595 4.672497 10.263652 5.374884 11.991974 2.167497 12.607475 3.438774 13.277687 1.095889 13.564066 2.189524 7.097633 9.417004 4.838377 10.747784 5.993600 11.927146 2.505119 12.999378 4.349771 14.158841 0.000000 7.427862 7.594784 6.215424 8.711503 5.906048 8.756295 3.949986 11.184028 3.454989 11.213920 5.378999 9.990685 4.672275 10.049866 3.441929 12.485954 2.168990 12.532170 2.190990 13.642503 1.095636 13.665914 7.923049 6.002039 10.179082 4.832967 10.284804 4.351087 12.639019 2.508707 12.715695 2.509776 14.625144 0.000000 7.427861 7.594785 8.711503 6.215423 8.756295 5.906048 11.184027 3.949985 11.213920 3.454988 9.990684 5.378998 10.049866 4.672274 12.485954 3.441930 12.532170 2.168990 13.642503 2.190990 13.665914 1.095636 7.923048 10.179081 6.002039 10.284804 4.832966 12.639018 4.351087 12.715696 2.508707 14.625145 2.509776 14.661926 0.000000 C20H13NS 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 0 286.2856999999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;;;s7;s8;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s15;s16;s17s19;s18s20;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0454375 0.1112339 0.1005369 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= 13203 NPrTT= 67661 LenC2= 10878 LenP2D= 34589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.88D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1221.20555669197 -1221.20289071333 0.002665978634 -1221.44631903891 -0.243428325577 -1221.47085600136 -0.024536962452 -1221.58144787856 -0.110591877197 -1221.58266386230 -0.001215983747 -1221.58295923498 -0.000295372671 -1221.58308640138 -0.000127166406 -1221.58309023081 -0.000003829429 -1221.58338815705 -0.000297926243 -1221.58338860302 -0.000000445968 -1221.58338852083 0.000000082190 -1221.58338878928 -0.000000268443 -1221.58338880361 -0.000000014332 -1221.58338880423 -0.000000000618 -1221.58338880438 -0.000000000153 -1221.58338880438 -0.000000000005 -1221.58338880 17 1.216238364007e+03 -6.157832501842e+03 2.069802572944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711497. 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= 32385 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= 1.37D-14 1.00D-09 XBig12= 2.24D+03 3.37D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.88D+02 2.15D+00. 105 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.01D+00 2.44D-01. 105 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.28D-03 6.00D-03. 93 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.30D-07 5.12D-05. 23 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.78D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 6.65D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 538 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 600.547 0.000 230.006 -0.014 0.012 87.159 1158.901 0.000 539.426 -0.029 0.038 131.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3049.800S 2018-02-10T15:15:09.000+01:00 -88.11063 -14.04711 -9.96984 -9.96984 -9.95161 -9.95161 -9.92096 -9.92096 -9.91873 -9.91873 -9.91529 -9.91529 -9.91152 -9.91152 -9.90706 -9.90706 -9.90666 -9.90666 -9.90605 -9.90605 -9.90534 -9.90534 -7.71237 -5.73555 -5.73031 -5.72160 -0.89581 -0.80419 -0.79721 -0.76712 -0.75832 -0.71870 -0.71281 -0.69646 -0.68387 -0.66476 -0.64530 -0.63365 -0.59065 -0.58186 -0.56682 -0.54632 -0.54207 -0.53284 -0.49915 -0.49475 -0.47214 -0.45678 -0.44428 -0.43024 -0.41933 -0.41680 -0.40544 -0.40041 -0.38983 -0.38427 -0.38306 -0.37415 -0.37385 -0.36459 -0.35780 -0.35534 -0.34474 -0.33409 -0.31788 -0.30660 -0.30380 -0.30159 -0.30101 -0.29672 -0.29266 -0.26219 -0.25497 -0.24418 -0.23004 -0.20295 -0.18004 -0.16570 -0.07470 -0.06726 -0.05312 -0.02398 -0.01393 -0.01291 -0.00485 0.01905 0.03928 0.04700 0.06806 0.10280 0.10532 0.10681 0.11508 0.11513 0.12403 0.12597 0.12866 0.13139 0.13191 0.13666 0.13744 0.15706 0.16610 0.18078 0.19101 0.19955 0.21034 0.21360 0.21669 0.22465 0.22726 0.22980 0.23956 0.24338 0.25386 0.25501 0.26187 0.26400 0.26770 0.28428 0.28674 0.29097 0.30095 0.30172 0.30582 0.31072 0.32894 0.33110 0.33903 0.34451 0.35207 0.35238 0.35570 0.35607 0.35892 0.36231 0.36432 0.36528 0.37040 0.37753 0.37888 0.39075 0.39662 0.39980 0.40089 0.40228 0.40300 0.40968 0.41234 0.41262 0.41438 0.42459 0.42559 0.42589 0.43395 0.44206 0.44648 0.45010 0.46957 0.47265 0.48616 0.48827 0.49608 0.52043 0.52449 0.52810 0.54396 0.55783 0.56255 0.56786 0.57400 0.58138 0.58835 0.58851 0.61469 0.62575 0.63359 0.63495 0.66859 0.67364 0.68253 0.68508 0.69634 0.72097 0.74575 0.75635 0.76716 0.78009 0.79039 0.83093 0.83296 0.84229 0.89338 0.91317 0.91926 0.92836 0.94594 0.96054 0.96872 0.96922 0.97860 0.98648 0.98655 0.99602 1.02587 1.03343 1.05034 1.06235 1.06794 1.07120 1.09113 1.14399 1.15583 1.15685 1.16618 1.19643 1.19758 1.24251 1.25682 1.28975 1.29673 1.33757 1.37795 1.39070 1.41695 1.44354 1.46909 1.49277 5.10930 5.15748 5.29822 7.54191 22.25054 22.28596 22.46308 22.46653 22.56035 22.56161 22.57155 22.57207 22.59173 22.61926 22.67668 22.68050 22.69416 22.71594 22.74237 22.75825 22.76325 22.76948 22.79096 22.79554 31.51650 191.81981 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 S N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.232836 -0.522523 0.659856 0.659856 -0.392232 -0.392232 0.450306 0.450307 0.392972 0.392973 -0.666397 -0.666396 -0.521685 -0.521686 -0.428852 -0.428852 -0.422550 -0.422550 -0.241355 -0.241355 -0.247964 -0.247964 0.306049 0.230362 0.230361 0.245746 0.245746 0.237652 0.237652 0.241596 0.241596 0.226409 0.226409 0.227956 0.227956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N C C C C C C C C C C C C C C C C C C C C 0.232836 -0.216474 0.659856 0.659856 -0.392232 -0.392232 0.450306 0.450307 0.392972 0.392973 -0.436035 -0.436035 -0.275939 -0.275940 -0.191200 -0.191200 -0.180954 -0.180954 -0.014946 -0.014946 -0.020008 -0.020008 0.00000 -3.83422965e-06 -7.30668155e-01 2.04509790e-04 6.00546863e+02 3.59565164e-05 2.30006130e+02 -1.44615834e-02 1.16516505e-02 8.71587646e+01 -21.5856 0.0007 0.0018 0.0021 3.9031 6.8572 14.4241 65.3779 83.9060 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 -20.2558 65.3766 83.8310 104.5429 112.5723 142.9584 224.6785 237.8540 245.5111 249.5669 304.2018 310.5468 333.6315 374.3024 419.3637 423.2399 442.1775 458.9924 474.2714 474.3576 495.3657 537.3910 548.7689 570.1948 598.4601 601.5958 605.1315 628.9913 659.3060 691.7336 694.8968 740.1991 755.6043 755.6745 773.5923 775.2988 776.2872 783.8961 807.8232 844.0769 844.2242 879.1903 879.6184 887.6872 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