Gaussian 09 GINC-KIMIK2070 CBGUSER 000205794 EM64L-G09RevD.01 15-Nov-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 246.20199999999988 0 1 AuxInfo=1/0/N:17,15,14,13,10,11,4,18,20,6,8,19,5,9,7,16,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s1;s7;s9;s13;s2s12;s14s15;s12;s3s16;s3s18;s4;s4;s6;s6;s8;s10;s1;s11;s13;s14;s15;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20222.inp" -scrdir="/scratch/" chk=000205794.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205794 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 6 12 27 16 36 37 19 20 5 6 21 22 8 10 23 24 8 9 13 25 11 14 11 26 28 16 18 15 29 17 30 17 31 19 32 20 33 34 35 1.4912 1.4122 1.0295 1.4373 1.0181 1.0157 1.3621 1.3528 1.5044 1.538 1.1106 1.1117 1.3762 1.4314 1.1147 1.1138 1.4303 1.419 1.4318 1.0887 1.4316 1.4308 1.3708 1.0885 1.0897 1.4359 1.4053 1.3724 1.0886 1.3725 1.089 1.4259 1.0891 1.4038 1.0887 1.4046 1.0848 1.0957 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 16 16 36 19 5 5 5 6 6 21 4 4 8 1 1 1 4 4 23 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 1 1 16 7 7 15 9 9 17 13 13 17 2 2 12 14 14 15 12 12 20 3 3 16 3 3 18 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 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 12 27 27 36 37 37 20 6 21 22 21 22 22 8 10 10 4 23 24 23 24 24 9 13 13 7 25 25 11 14 14 11 26 26 10 28 28 16 18 18 15 29 29 17 30 30 17 31 31 12 19 19 15 32 32 20 33 33 16 34 34 18 35 35 118.4903 112.3052 114.1938 111.8307 112.4307 108.4544 117.6224 112.2987 109.8856 110.8887 109.0039 109.6631 104.8193 121.1122 118.9332 119.9546 109.68 108.2492 111.9222 109.3261 110.2973 107.2869 119.3343 121.5515 119.1142 120.5974 121.0385 118.3637 118.9962 119.2849 121.7189 120.4668 118.8398 120.6934 120.6508 118.5729 120.7763 119.0915 123.0963 117.6282 120.382 118.6896 120.9284 120.3917 118.6924 120.9158 120.4752 120.8666 118.6582 119.7012 121.6908 118.4428 120.3519 120.9298 118.7183 119.4972 121.2643 119.2383 123.4523 115.4265 121.1204 123.3321 116.0826 120.584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 27 27 27 6 6 27 27 36 36 37 37 20 20 19 19 6 6 21 21 22 22 5 5 5 21 21 21 22 22 22 4 4 10 10 4 4 8 8 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 11 11 5 5 26 26 1 1 18 18 1 1 16 16 7 7 29 29 9 9 30 30 13 13 31 31 2 2 12 12 12 12 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 6 6 12 12 12 12 16 16 16 16 19 19 20 20 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 4 23 24 4 23 24 16 18 16 18 12 19 12 19 16 34 18 35 8 10 8 10 8 10 1 23 24 1 23 24 1 23 24 7 25 7 25 11 26 11 26 5 25 5 25 11 14 11 14 15 29 15 29 10 28 10 28 17 30 17 30 9 28 9 28 2 19 2 19 20 33 20 33 17 31 17 31 15 32 15 32 14 32 14 32 3 34 3 34 3 35 3 35 -179.0916 61.6978 -56.3354 -42.485 -161.6956 80.2712 169.4481 -15.6028 33.6191 -151.4317 61.8659 -122.8792 -175.8391 -0.5842 -0.1951 -179.875 1.1437 -179.2764 -104.4599 75.4791 134.0328 -46.0282 18.6182 -161.4428 73.8136 -167.64 -49.9 -164.1763 -45.6299 72.1101 -49.9507 68.5957 -173.6643 179.9502 -0.3042 0.0117 179.7574 -179.9165 0.1463 0.0233 -179.914 -0.0499 -179.8022 179.9735 0.2212 0.053 -179.9607 -179.9698 0.0165 179.9656 0.0262 -0.0111 -179.9505 -0.0189 179.984 179.9951 -0.002 -0.013 179.9349 179.9729 -0.0791 -0.0194 179.9776 179.9167 -0.0863 -7.6926 176.8989 177.0827 1.6742 -175.8399 4.3486 -0.8214 179.3671 0.0019 -179.9548 179.9399 -0.0168 0.0038 179.9557 -179.943 0.0089 0.0018 -179.9511 179.9595 0.0065 -176.5286 3.1337 -1.2159 178.4464 -0.6225 179.8157 179.1928 -0.3689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10341 LenP2D= 33157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.73D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00345 0.00503 0.00692 0.01109 0.01493 0.01520 0.01697 0.01706 0.01721 0.01733 0.01792 0.01899 0.01933 0.01943 0.01999 0.02005 0.02042 0.02065 0.02069 0.02094 0.02097 0.02123 0.02167 0.02177 0.02208 0.02250 0.02274 0.02336 0.03142 0.04038 0.04395 0.05363 0.05438 0.08982 0.09429 0.12613 0.12927 0.13803 0.15297 0.15876 0.15994 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16024 0.16047 0.16157 0.21545 0.21952 0.22000 0.22025 0.22287 0.22483 0.22843 0.23256 0.23483 0.24372 0.24455 0.24739 0.24859 0.25023 0.27331 0.28688 0.31593 0.32188 0.32275 0.32446 0.32483 0.32553 0.34120 0.34176 0.34853 0.34923 0.34938 0.34969 0.34971 0.34986 0.35006 0.35484 0.36678 0.37769 0.38639 0.39025 0.39645 0.40166 0.40454 0.40819 0.41066 0.41767 0.42371 0.43644 0.44554 0.44724 0.45173 0.45676 0.48216 0.48575 0.49865 0.50975 0.51925 0.53721 RFO step: Lambda=-6.91432063D-08. 1 2 0.00077317 0.00000033 0.00000062 0.00000060 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 2.77157 2.64714 1.94048 2.66573 1.92976 1.92549 2.58500 2.57691 2.87882 2.92923 2.09252 2.08916 2.64655 2.71914 2.09100 2.10666 2.71248 2.73727 2.71056 2.07520 2.71190 2.70907 2.63380 2.07297 2.07238 2.71703 2.68044 2.64041 2.07272 2.64010 2.07231 2.70570 2.07033 2.67246 2.07014 2.67208 2.06730 2.07641 2.07114 2.12812 2.00722 2.01617 2.06207 2.05457 2.01814 2.03576 1.97825 1.91934 1.91785 1.87754 1.89470 1.87280 2.11862 2.09334 2.07117 1.93142 1.90161 1.94727 1.89992 1.91575 1.86613 2.07676 2.13162 2.07481 2.12434 2.08883 2.06990 2.06986 2.07992 2.13340 2.11364 2.07801 2.09152 2.11061 2.07447 2.09811 2.06591 2.16660 2.05059 2.10727 2.07688 2.09903 2.10647 2.07588 2.10083 2.10017 2.09738 2.08564 2.07724 2.14219 2.06322 2.09773 2.09884 2.08661 2.08579 2.11134 2.08565 2.17142 2.02498 2.08677 2.15855 2.02575 2.09884 3.02746 0.93912 -1.11723 -0.66746 -2.75579 1.47104 3.11392 -0.04166 0.52826 -2.62732 0.68087 -2.49673 -3.04286 0.06273 -0.01448 3.12015 0.03217 -3.11973 -1.96883 1.16172 2.21214 -0.94050 0.15437 -2.99827 1.03247 3.12182 -1.12431 -3.12498 -1.03562 1.00143 -1.10365 0.98571 3.02276 3.13016 -0.02783 -0.00052 3.12467 -3.12988 0.01761 0.00097 -3.13473 -0.00154 -3.12690 3.13713 0.01176 0.00313 3.14035 -3.13563 0.00159 -3.14012 -0.00162 -0.00145 3.13704 -0.00275 3.13619 -3.13983 -0.00089 -0.00046 3.14063 3.13659 -0.00551 0.00070 -3.13820 3.13636 -0.00255 -0.00284 -3.11006 -3.13139 0.04457 3.12651 0.01546 -0.02895 -3.14000 0.00017 3.14066 -3.13829 0.00221 -0.00083 3.14122 3.14126 0.00014 0.00100 -3.14106 -3.13950 0.00163 -3.12984 0.01895 -0.02398 3.12480 -0.01038 -3.14125 3.10113 -0.02975 -0.00003 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00005 -0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 0.00000 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0.00010 -0.00009 0.00003 -0.00010 -0.00003 0.00007 -0.00003 0.00008 -0.00006 0.00005 -0.00012 0.00006 -0.00006 -0.00005 0.00011 0.00001 0.00011 -0.00012 0.00004 0.00009 -0.00014 -0.00014 0.00012 0.00002 0.00007 0.00007 -0.00014 0.00006 0.00007 -0.00013 -0.00001 -0.00013 0.00014 -0.00020 0.00021 -0.00001 -0.00001 -0.00013 0.00014 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00006 0.00002 -0.00008 0.00006 0.00039 0.00050 0.00045 -0.00063 -0.00052 -0.00057 0.00035 0.00018 0.00128 0.00111 -0.00061 -0.00041 -0.00052 -0.00032 0.00008 0.00009 -0.00022 0.00028 0.00089 0.00088 0.00110 0.00109 0.00086 0.00085 -0.00042 -0.00053 -0.00051 -0.00055 -0.00066 -0.00064 -0.00041 -0.00051 -0.00050 -0.00009 -0.00016 -0.00008 -0.00015 0.00011 0.00011 0.00010 0.00010 0.00001 0.00009 -0.00003 0.00005 0.00003 0.00000 0.00007 0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00007 0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00005 0.00000 -0.00006 -0.00001 0.00031 0.00011 0.00047 0.00027 -0.00023 -0.00029 -0.00040 -0.00047 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00031 -0.00032 -0.00012 -0.00013 0.00039 -0.00013 0.00046 -0.00006 2.77151 2.64738 1.94052 2.66566 1.92974 1.92542 2.58503 2.57693 2.87880 2.92928 2.09250 2.08913 2.64658 2.71903 2.09102 2.10665 2.71238 2.73745 2.71046 2.07519 2.71181 2.70897 2.63385 2.07297 2.07237 2.71714 2.68035 2.64046 2.07272 2.64015 2.07230 2.70556 2.07032 2.67239 2.07013 2.67207 2.06728 2.07640 2.07114 2.12779 2.00729 2.01592 2.06171 2.05478 2.01830 2.03576 1.97816 1.91935 1.91788 1.87742 1.89471 1.87297 2.11862 2.09337 2.07114 1.93152 1.90152 1.94731 1.89982 1.91572 1.86620 2.07673 2.13170 2.07475 2.12439 2.08871 2.06996 2.06980 2.07987 2.13350 2.11365 2.07812 2.09140 2.11065 2.07456 2.09797 2.06577 2.16672 2.05061 2.10734 2.07696 2.09889 2.10654 2.07595 2.10070 2.10015 2.09724 2.08579 2.07704 2.14240 2.06321 2.09772 2.09871 2.08675 2.08577 2.11139 2.08563 2.17139 2.02495 2.08683 2.15857 2.02567 2.09890 3.02785 0.93962 -1.11678 -0.66808 -2.75631 1.47048 3.11427 -0.04148 0.52954 -2.62621 0.68026 -2.49714 -3.04338 0.06241 -0.01440 3.12024 0.03195 -3.11945 -1.96794 1.16260 2.21324 -0.93940 0.15523 -2.99741 1.03205 3.12129 -1.12482 -3.12553 -1.03628 1.00079 -1.10405 0.98520 3.02227 3.13008 -0.02799 -0.00060 3.12451 -3.12977 0.01772 0.00107 -3.13462 -0.00152 -3.12681 3.13710 0.01181 0.00317 3.14035 -3.13555 0.00163 -3.14012 -0.00163 -0.00149 3.13700 -0.00277 3.13612 -3.13981 -0.00092 -0.00048 3.14062 3.13653 -0.00555 0.00065 -3.13820 3.13630 -0.00256 -0.00253 -3.10995 -3.13092 0.04485 3.12628 0.01517 -0.02935 -3.14047 0.00018 3.14065 -3.13827 0.00220 -0.00084 3.14124 3.14125 0.00015 0.00101 -3.14108 -3.13947 0.00163 -3.13015 0.01862 -0.02410 3.12468 -0.00998 -3.14138 3.10158 -0.02981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.003784 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229005e-07 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 6 12 27 16 36 37 19 20 5 6 21 22 8 10 23 24 8 9 13 25 11 14 11 26 28 16 18 15 29 17 30 17 31 19 32 20 33 34 35 1.4666 1.4008 1.0269 1.4106 1.0212 1.0189 1.3679 1.3636 1.5234 1.5501 1.1073 1.1055 1.4005 1.4389 1.1065 1.1148 1.4354 1.4485 1.4344 1.0981 1.4351 1.4336 1.3937 1.097 1.0967 1.4378 1.4184 1.3972 1.0968 1.3971 1.0966 1.4318 1.0956 1.4142 1.0955 1.414 1.094 1.0988 1.096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 12 16 16 36 19 5 5 5 6 6 21 4 4 8 1 1 1 4 4 23 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 1 1 16 7 7 15 9 9 17 13 13 17 2 2 12 14 14 15 12 12 20 3 3 16 3 3 18 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 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 12 27 27 36 37 37 20 6 21 22 21 22 22 8 10 10 4 23 24 23 24 24 9 13 13 7 25 25 11 14 14 11 26 26 10 28 28 16 18 18 15 29 29 17 30 30 17 31 31 12 19 19 15 32 32 20 33 33 16 34 34 18 35 35 121.9321 115.0051 115.5178 118.1477 117.718 115.6308 116.6402 113.3452 109.9699 109.885 107.5752 108.5583 107.3033 121.3882 119.9396 118.6692 110.662 108.9541 111.5705 108.8572 109.7643 106.9216 118.9894 122.1327 118.8777 121.7157 119.6813 118.5965 118.594 119.1708 122.2347 121.1025 119.0612 119.8354 120.9289 118.8582 120.2128 118.3678 124.1373 117.4903 120.7376 118.9965 120.2657 120.6919 118.9393 120.3688 120.3307 120.1707 119.4985 119.0169 122.7383 118.2138 120.1912 120.2549 119.5539 119.5071 120.9711 119.4988 124.4131 116.0226 119.5631 123.6759 116.0668 120.2547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 12 27 27 27 6 6 27 27 36 36 37 37 20 20 19 19 6 6 21 21 22 22 5 5 5 21 21 21 22 22 22 4 4 10 10 4 4 8 8 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 11 11 5 5 26 26 1 1 18 18 1 1 16 16 7 7 29 29 9 9 30 30 13 13 31 31 2 2 12 12 12 12 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 6 6 6 6 12 12 12 12 16 16 16 16 19 19 20 20 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 4 23 24 4 23 24 16 18 16 18 12 19 12 19 16 34 18 35 8 10 8 10 8 10 1 23 24 1 23 24 1 23 24 7 25 7 25 11 26 11 26 5 25 5 25 11 14 11 14 15 29 15 29 10 28 10 28 17 30 17 30 9 28 9 28 2 19 2 19 20 33 20 33 17 31 17 31 15 32 15 32 14 32 14 32 3 34 3 34 3 35 3 173.4604 53.8075 -64.0125 -38.2425 -157.8954 84.2846 178.4142 -2.3868 30.267 -150.5341 39.011 -143.0522 -174.343 3.5939 -0.8297 178.7716 1.843 -178.7474 -112.8058 66.5615 126.7462 -53.8864 8.8447 -171.788 59.156 178.8671 -64.4183 -179.0479 -59.3367 57.3779 -63.2342 56.477 173.1915 179.3451 -1.5945 -0.03 179.0304 -179.3289 1.0088 0.0556 -179.6067 -0.0882 -179.1584 179.7441 0.6739 0.1796 179.9286 -179.6583 0.0908 -179.9154 -0.093 -0.0829 179.7394 -0.1578 179.6902 -179.8988 -0.0508 -0.0264 179.9449 179.7131 -0.3155 0.0402 -179.8058 179.6999 -0.1461 -0.1629 -178.1935 -179.4154 2.5539 179.1357 0.8858 -1.6588 -179.9087 0.0095 179.9465 -179.8106 0.1264 -0.0478 179.9789 179.9812 0.0079 0.0571 -179.9694 -179.8802 0.0933 -179.3265 1.0855 -1.3739 179.0381 -0.5945 -179.9805 177.6815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 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0.81400 0.75011 0.54439 0.86780 0.88852 0.87798 0.15685 0.22313 0.11491 1.17435 0.81395 0.75320 0.54326 0.86515 0.86812 0.89483 0.17505 0.12698 0.20544 1.17438 0.81410 0.76899 0.27910 0.84682 0.92872 0.80715 0.00676 -0.12373 0.13140 1.17435 0.81399 0.75395 0.52947 0.86620 0.86882 0.89595 0.16683 0.13847 0.21412 1.17435 0.81399 0.75447 0.52658 0.85351 0.88061 0.89505 0.15037 0.14998 0.20611 1.17438 0.81411 0.75482 0.52018 0.86080 0.88583 0.87563 0.11115 0.18570 0.06246 1.17434 0.81400 0.75566 0.38530 0.87009 0.87556 0.83938 -0.02692 -0.04232 0.20453 1.17438 0.81412 0.75435 0.52274 0.86830 0.87941 0.87602 0.19144 0.09284 0.07067 1.17428 0.81411 0.74797 0.50552 0.89735 0.93388 0.82662 -0.00027 0.16247 0.22287 1.17434 0.81414 0.75814 0.49633 0.86566 0.92970 0.81628 0.19565 0.17121 0.22380 1.17438 0.81417 0.76162 0.50579 0.90997 0.87988 0.80716 0.18266 0.11679 0.21970 0.50974 0.27567 0.50942 0.26424 0.51278 0.26699 0.51240 0.25713 0.51993 0.22523 0.51973 0.23923 0.49357 0.18804 0.51888 0.24107 0.51997 0.23911 0.51925 0.23844 0.51914 0.24859 0.51917 0.24801 0.51986 0.24235 0.51761 0.25303 0.51775 0.25027 0.50345 0.20744 0.50447 0.20748 -4.1056 -0.6813 2.0200 4.6261 -143.5008 -101.4833 -113.4973 -7.7112 11.8089 9.7957 -24.0070 18.0105 5.9965 -7.7112 11.8089 9.7957 -234.5678 22.9361 -1.6328 19.3451 4.0497 0.6555 -27.6005 4.9482 9.2959 11.6648 -9495.0088 -1470.9805 -650.0894 -357.9524 337.1456 128.3709 19.6984 36.3134 6.2635 -1468.8379 -1500.1304 -358.8844 117.0821 13.1452 30.1987 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 0 246.20199999999988 AuxInfo=1/0/N:17,15,14,13,10,11,4,18,20,6,8,19,5,9,7,16,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s1;s7;s9;s13;s2s12;s14s15;s12;s3s16;s3s18;s4;s4;s6;s6;s8;s10;s1;s11;s13;s14;s15;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787617 0.000000 4.270190 3.750058 0.000000 2.481570 4.965149 6.647211 0.000000 3.001180 4.946428 7.175889 1.523408 0.000000 1.466650 4.252083 5.227825 1.550081 2.568079 0.000000 4.672940 5.403906 8.481058 3.879635 2.476955 4.824591 0.000000 3.586720 4.813865 7.671816 2.550407 1.400495 3.604712 1.435383 0.000000 5.186733 6.057532 8.802934 4.397779 2.874638 5.196192 1.448499 2.484710 0.000000 3.748430 5.646208 7.556459 2.565007 1.438905 3.213106 2.845703 2.442419 2.461304 0.000000 4.768322 6.149606 8.349788 3.852160 2.466764 4.497458 2.479382 2.830989 1.435077 1.393749 0.000000 1.400806 2.454548 2.870514 3.811863 4.354049 2.507314 5.873127 4.905814 6.303035 4.918628 5.854442 0.000000 5.665910 5.849266 9.265375 5.061624 3.794780 6.011045 1.434365 2.511548 2.482406 4.279833 3.785270 6.786934 0.000000 6.480651 6.990817 9.833102 5.831217 4.307958 6.587534 2.485470 3.790599 1.433578 3.781916 2.511825 7.501995 2.839963 0.000000 6.839767 6.792697 10.222013 6.313713 4.938324 7.213261 2.461376 3.784021 2.848845 5.121724 4.283521 7.883389 1.397244 2.452295 0.000000 2.437907 1.410644 2.461261 4.903423 5.187555 3.804716 6.186778 5.418760 6.690795 5.776893 6.483911 1.437792 6.865484 7.734177 7.861599 0.000000 7.195910 7.316746 10.486326 6.640912 5.147200 7.463568 2.853402 4.288477 2.459990 4.921235 3.783388 8.204130 2.454150 1.397082 1.431793 8.258623 0.000000 2.490834 3.730916 2.448934 4.491919 5.262997 2.973796 7.063322 6.044961 7.360510 5.660077 6.699740 1.418428 8.080459 8.581369 9.173888 2.441712 9.400981 0.000000 3.718393 2.479441 1.367924 6.196732 6.540772 4.953859 7.539139 6.821317 7.961691 7.023268 7.702595 2.447404 8.188110 8.935007 9.113736 1.414204 9.461148 2.761711 0.000000 3.758671 4.189740 1.363642 5.896721 6.605172 4.385777 8.247453 7.310851 8.516289 6.942996 7.888617 2.446846 9.189436 9.654751 10.222357 2.779153 10.436803 1.414004 2.324552 0.000000 3.415242 6.027518 7.381890 1.107313 2.167751 2.159970 4.537573 3.305064 4.885638 2.823319 4.156159 4.639909 5.765321 6.296160 6.966085 5.850280 7.195047 5.074040 7.076728 6.485514 0.000000 2.745904 4.926993 6.849364 1.105537 2.165335 2.171586 4.071696 2.639087 4.899069 3.471778 4.628550 4.044672 5.020927 6.303808 6.368717 4.996198 6.920792 4.824432 6.312758 6.185292 1.782293 0.000000 2.104679 4.763756 5.197140 2.176200 3.505502 1.106510 5.798326 4.491177 6.248508 4.211277 5.542254 2.761973 6.929300 7.655233 8.185330 4.125318 8.505936 2.843954 5.118411 4.209471 2.471896 2.467466 0.000000 2.143839 4.778052 5.327898 2.194127 2.862580 1.114796 5.129269 4.096016 5.189732 2.975580 4.236788 2.873819 6.433264 6.524518 7.515439 4.199970 7.555815 3.042774 5.210479 4.389094 2.476877 3.094522 1.784714 0.000000 3.668410 4.686374 7.694677 2.759715 2.165738 3.818767 2.185216 1.098147 3.474135 3.442944 3.929044 4.957460 2.735431 4.666925 4.126435 5.379437 4.923825 6.148047 6.790128 7.388046 3.575705 2.386263 4.525889 4.552320 0.000000 3.918968 6.103158 7.465101 2.755915 2.192537 3.102505 3.942636 3.431421 3.454058 1.096970 2.160362 4.953969 5.376780 4.669250 6.193076 5.984666 5.897665 5.428731 7.125734 6.700440 2.716226 3.817610 3.986026 2.536632 4.343983 0.000000 1.026856 2.462899 4.775724 2.615430 2.590892 2.116293 3.815436 2.897300 4.362555 3.337212 4.137549 2.063011 4.751929 5.596975 5.877788 2.610821 6.242217 3.331170 3.989868 4.479495 3.662404 2.880977 2.978915 2.662200 3.069055 3.760070 0.000000 5.556048 6.915576 8.846146 4.728447 3.461423 5.227231 3.470749 3.927639 2.186610 2.164135 1.096658 6.522496 4.664652 2.740650 4.923552 7.161016 4.131166 7.240641 8.283844 8.363417 4.900377 5.595973 6.252200 4.764297 5.025677 2.491359 4.981360 0.000000 5.711630 5.736571 9.275367 5.167871 4.137287 6.136983 2.187637 2.741513 3.473932 4.918325 4.663311 6.816787 1.096838 3.936797 2.167991 6.826099 3.451322 8.150252 8.153209 9.242595 5.923294 4.891003 6.947078 6.728022 2.506342 5.998226 4.852212 5.619857 0.000000 7.078696 7.669916 10.254492 6.444280 4.945725 7.105201 3.475401 4.667343 2.186121 4.129055 2.741483 8.031785 3.936578 1.096617 3.450459 8.306828 2.168759 9.007737 9.437052 10.043598 6.811703 7.045393 8.183480 6.878085 5.621739 4.831993 6.244710 2.512456 5.033411 0.000000 7.673234 7.364010 10.925344 7.224328 5.914707 8.130427 3.455438 4.674066 3.944338 6.192620 5.379079 8.673772 2.165925 3.437990 1.095569 8.533687 2.189769 10.008398 9.752175 11.012773 7.902028 7.168665 9.067879 8.501098 4.833059 7.271460 6.704163 6.001507 2.500672 4.347566 0.000000 8.223914 8.196347 11.354997 7.721381 6.218855 8.516834 3.948789 5.383932 3.454656 5.900140 4.674810 9.179689 3.439651 2.166595 2.190292 9.166751 1.095472 10.370434 10.314976 11.358976 8.253779 8.015843 9.570836 8.562930 6.001170 6.826620 7.258151 4.840342 4.347748 2.503442 2.511585 0.000000 2.776384 4.638081 3.419255 4.205659 5.149466 2.676511 7.219743 6.124662 7.445369 5.468161 6.628207 2.192203 8.350119 8.726442 9.475004 3.449025 9.645107 1.093970 3.854275 2.172455 4.564995 4.639510 2.327484 2.572411 6.284734 5.063619 3.712334 7.121669 8.461322 9.105236 10.366239 10.636924 0.000000 4.609803 2.729059 2.097000 7.080502 7.303082 5.931502 8.017357 7.423976 8.469509 7.795052 8.348382 3.448028 8.513352 9.329635 9.349838 2.177303 9.734775 3.860187 1.098787 3.305406 8.015366 7.137287 6.144455 6.216780 7.349804 7.985289 4.720265 8.926795 8.439569 9.846553 9.896122 10.525779 4.952247 0.000000 4.664283 5.285219 2.091459 6.599573 7.402653 5.059568 9.182636 8.215479 9.386273 7.660908 8.651634 3.443669 10.183263 10.537329 11.220324 3.874755 11.384432 2.182266 3.303934 1.095999 7.054665 6.929579 4.739948 4.942569 8.318734 7.289473 5.449645 9.055950 10.258405 10.869044 12.038680 12.304830 2.505059 4.179979 0.000000 2.588998 1.021185 4.505892 4.426362 4.428134 3.975563 4.833843 4.139099 5.685987 5.336029 5.886441 2.709126 5.211972 6.686946 6.270960 2.095678 6.941053 4.079051 3.316391 4.762958 5.517263 4.217760 4.482396 4.684557 3.844083 5.895928 2.173923 6.765048 4.973453 7.469256 6.817423 7.873459 4.848388 3.631399 5.845581 0.000000 3.803614 1.018926 4.030359 5.945166 5.822953 5.267333 5.971034 5.552907 6.616680 6.475792 6.836173 3.364268 6.232999 7.399747 7.045197 2.089306 7.593174 4.526770 2.665723 4.744436 7.019108 5.875141 5.772914 5.757552 5.399542 6.978992 3.421898 7.565476 6.088302 8.074496 7.506017 8.389914 5.504275 2.484523 5.818154 1.726621 0.000000 0.6830968 0.1548586 0.1404994 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10349 LenP2D= 33169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.89D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.886690913016 -820.985906516501 -0.099215603484 -821.134694311750 -0.148787795250 -821.139411444645 -0.004717132895 -821.159988427495 -0.020576982850 -821.161789677365 -0.001801249870 -821.161827799886 -0.000038122521 -821.161840842769 -0.000013042883 -821.161587763347 0.000253079422 -821.161587600192 0.000000163156 -821.161588579528 -0.000000979336 -821.161589368006 -0.000000788479 -821.161589395743 -0.000000027736 -821.161589396604 -0.000000000861 -821.161589397083 -0.000000000479 -821.161589397072 0.000000000012 -821.161589397095 -0.000000000024 -821.161589397 17 8.175311192606e+02 -4.667571047766e+03 1.649180321448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61527040e+00 -2.68028505e-01 7.94719399e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001478403 -0.006117256 -0.014600971 0.009598449 -0.010876178 0.002437333 0.010113266 0.006307839 -0.003984128 0.001529412 -0.009620721 0.009178461 0.006282906 -0.012548922 0.000480753 0.010899795 0.001093769 0.009298293 0.005476097 0.008002664 0.014197325 -0.009436700 0.012035061 0.000295514 -0.006332388 -0.005540582 -0.013988799 0.009665555 -0.004367493 0.005445974 -0.011916223 0.007119082 -0.007713657 -0.009271600 0.004869912 0.013814508 0.012228637 -0.008460784 0.005874799 0.006616873 -0.013409780 -0.006178208 -0.012860137 0.010143365 -0.004774449 -0.009166976 0.005717847 -0.002200403 -0.008587597 0.013656592 0.004309991 0.003334547 -0.004410260 -0.001895589 0.002408984 -0.002915441 -0.003219637 0.003439671 -0.002898346 -0.002775887 0.001244481 0.001533650 -0.003088860 0.001895066 0.001583653 -0.004159549 -0.003643084 0.003650748 -0.001436122 0.000480330 0.000731446 0.000528553 0.002226569 0.000754754 0.005663558 0.001788324 -0.004822962 -0.002155777 0.001529605 0.002932699 0.001439756 -0.001815461 -0.001865701 -0.003935107 0.001780131 0.002151875 0.004652469 -0.002052608 -0.001654781 -0.004368280 -0.001241709 0.003644691 0.002497206 -0.003596038 0.001649913 -0.002714239 -0.001279652 -0.005315361 -0.000849621 -0.001219849 0.002381316 0.001360039 -0.000164152 -0.000411409 0.000073842 -0.009444001 -0.004663722 0.008417024 0.000967880 0.009938821 -0.005926114 0.014600971 0.006453560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.171037931948 -821.171058792711 -0.000020860763 -821.171058659327 0.000000133384 -821.171058931479 -0.000000272152 -821.171058968503 -0.000000037023 -821.171058971688 -0.000000003186 -821.171058971973 -0.000000000285 -821.171058972027 -0.000000000054 -821.171058972019 0.000000000008 -821.171058972 9 8.169582340626e+02 -4.660022590682e+03 1.645710483956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.013611 -14.006067 -13.970557 -9.944481 -9.941787 -9.939858 -9.927173 -9.926070 -9.924859 -9.916624 -9.916227 -9.915639 -9.915581 -9.915237 -9.914904 -9.914717 -9.914368 -9.911505 -9.909034 -9.894201 -0.869939 -0.836636 -0.820252 -0.804080 -0.761865 -0.722667 -0.708152 -0.689178 -0.667784 -0.662580 -0.651830 -0.595892 -0.571338 -0.557289 -0.551966 -0.547428 -0.533747 -0.492414 -0.473518 -0.470312 -0.463549 -0.450651 -0.441666 -0.435023 -0.409984 -0.405713 -0.401386 -0.391465 -0.389083 -0.380629 -0.375351 -0.372836 -0.362694 -0.354680 -0.346339 -0.344547 -0.336782 -0.322443 -0.312070 -0.301783 -0.297707 -0.293669 -0.277400 -0.264681 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.01361 -14.00607 -13.97056 -9.94448 -9.94179 -9.93986 -9.92717 -9.92607 -9.92486 -9.91662 -9.91623 -9.91564 -9.91558 -9.91524 -9.91490 -9.91472 -9.91437 -9.91150 -9.90903 -9.89420 -0.86994 -0.83664 -0.82025 -0.80408 -0.76187 -0.72267 -0.70815 -0.68918 -0.66778 -0.66258 -0.65183 -0.59589 -0.57134 -0.55729 -0.55197 -0.54743 -0.53375 -0.49241 -0.47352 -0.47031 -0.46355 -0.45065 -0.44167 -0.43502 -0.40998 -0.40571 -0.40139 -0.39146 -0.38908 -0.38063 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15912 0.83115 0.81623 0.75034 0.96199 0.95258 1.19663 0.13601 0.12603 0.47869 1.15910 0.83132 0.81581 0.77457 1.07549 0.96424 1.09415 0.36863 0.20979 0.39568 1.15978 0.83035 0.89111 0.73679 1.08431 0.95285 0.87972 0.25763 -0.05810 0.28429 1.17424 0.81414 0.71949 0.70192 0.85332 0.92030 0.90825 0.08191 0.20420 0.20335 1.17440 0.81399 0.75301 0.40652 0.84300 0.85098 0.88512 0.02625 -0.04561 -0.19497 1.17431 0.81427 0.73092 0.63870 0.90082 0.79345 0.93761 0.12272 0.07735 0.17962 1.17436 0.81382 0.75547 0.44151 0.85280 0.86116 0.89060 0.04049 0.03338 -0.23755 1.17436 0.81391 0.74705 0.58961 0.84992 0.86112 0.90781 0.22362 0.22480 0.25368 1.17436 0.81384 0.75558 0.45497 0.85530 0.86163 0.88948 0.03087 0.02240 -0.23254 1.17438 0.81402 0.74919 0.56386 0.85582 0.86951 0.88962 0.16284 0.22460 0.09297 1.17438 0.81398 0.75204 0.56158 0.85020 0.85069 0.91088 0.17472 0.13945 0.19334 1.17436 0.81414 0.76653 0.27669 0.84951 0.92634 0.80903 -0.01817 -0.11670 0.16577 1.17438 0.81402 0.75274 0.54888 0.85172 0.85104 0.91013 0.16692 0.14749 0.20534 1.17438 0.81402 0.75354 0.54604 0.84346 0.85713 0.91085 0.14968 0.15688 0.19781 1.17442 0.81414 0.75476 0.53137 0.84918 0.86484 0.88914 0.13373 0.18943 0.04123 1.17434 0.81403 0.75708 0.36067 0.87045 0.87884 0.83488 -0.04216 -0.05324 0.18585 1.17441 0.81415 0.75443 0.53378 0.85773 0.85833 0.88831 0.19213 0.12603 0.04228 1.17431 0.81414 0.74639 0.51622 0.89819 0.92853 0.81554 -0.01157 0.15239 0.25102 1.17434 0.81418 0.75615 0.49502 0.85977 0.92886 0.81897 0.19629 0.15852 0.23956 1.17439 0.81419 0.76063 0.50762 0.91719 0.87574 0.79668 0.17892 0.11118 0.23155 0.51000 0.27455 0.51263 0.26557 0.51480 0.25692 0.51326 0.27426 0.51572 0.23625 0.51585 0.25039 0.49211 0.19302 0.51539 0.24713 0.51614 0.24556 0.51559 0.24494 0.51589 0.25462 0.51578 0.25428 0.51622 0.25410 0.51650 0.26160 0.51762 0.25283 0.49505 0.20727 0.49599 0.20302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.408769 -0.688779 -0.018727 -0.581118 0.487311 -0.369788 0.373963 -0.645893 0.374114 -0.396802 -0.421247 0.352499 -0.422659 -0.403782 -0.242228 0.219260 -0.241589 -0.285158 -0.441648 -0.368096 0.215452 0.221793 0.228280 0.212478 0.248031 0.233767 0.314866 0.237473 0.238303 0.239463 0.229487 0.229935 0.229676 0.221908 0.229553 0.297680 0.300993 0.00000 -2.05251446e+00 -2.44665935e-01 7.57091275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2170 -0.6219 1.9243 5.5952 -148.8649 -101.8297 -113.7177 -11.2522 10.4478 6.9375 -27.3941 19.6411 7.7530 -11.2522 10.4478 6.9375 -258.3511 21.4292 -2.7324 16.1652 -3.6131 4.4794 -39.7682 0.7935 6.6296 3.7348 -9603.0452 -1450.6322 -669.6202 -368.8411 390.2945 205.5027 36.5832 115.1796 35.5478 -1490.5066 -1517.1599 -369.1480 96.2844 20.1226 39.2045 0 -821.171059 5.528E-9 2.599E-5 -20.3668762,14.6026751,5.7642011,-8.3657723,7.7676557,5.1578431 C01 [X(C17H17N3)] -2.0525145 -0.2446659 0.7570913 @ -0.000080661 -0.000027467 0.000030534 0.000011608 0.000037512 0.000008696 0.000020413 -0.000010580 0.000007888 -0.000030059 -0.000005115 0.000038318 0.000010741 -0.000014437 -0.000028716 0.000034311 0.000038821 -0.000019819 0.000031495 0.000023141 0.000082353 -0.000024771 0.000028833 -0.000023569 -0.000031994 -0.000024809 -0.000088537 0.000020679 -0.000009813 0.000045431 -0.000019795 0.000031979 0.000016254 0.000065599 -0.000058792 -0.000033667 0.000023473 -0.000037666 -0.000019114 0.000036504 -0.000029103 0.000017581 -0.000033536 0.000002505 -0.000054732 0.000021683 0.000062646 0.000000252 -0.000000575 0.000029053 0.000048255 -0.000022429 0.000019523 0.000016842 -0.000040418 0.000002560 0.000015586 -0.000023266 -0.000005606 -0.000022370 0.000012409 0.000000553 -0.000015930 -0.000001008 -0.000000328 -0.000004106 0.000004455 0.000003514 0.000013924 -0.000006130 -0.000002237 0.000006493 0.000001657 -0.000008996 -0.000001214 -0.000008829 0.000000708 -0.000005075 0.000005370 0.000006884 -0.000016463 0.000009792 -0.000011415 0.000003831 -0.000010705 0.000008165 -0.000005108 -0.000006517 0.000004987 0.000001966 0.000009117 -0.000005901 0.000006908 0.000003130 -0.000014443 -0.000013919 0.000008084 0.000006307 0.000009401 0.000002512 -0.000004014 -0.000008770 0.000007390 0.000006489 0.000006165 0.000014324 -0.000017989 -0.000014591 -0.000014055 -0.000025471 -0.000000980 246.20199999999988 AuxInfo=1/0/N:17,15,14,13,10,11,4,18,20,6,8,19,5,9,7,16,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s1;s7;s9;s13;s2s12;s14s15;s12;s3s16;s3s18;s4;s4;s6;s6;s8;s10;s1;s11;s13;s14;s15;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000205794 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:17,15,14,13,10,11,4,18,20,6,8,19,5,9,7,16,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s1;s7;s9;s13;s2s12;s14s15;s12;s3s16;s3s18;s4;s4;s6;s6;s8;s10;s1;s11;s13;s14;s15;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28980.inp" -scrdir="/scratch/" chk=000205794-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205794 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000218 0.000045 0.091936 0.028488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.436554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.1828394661 234 548 234 70 70 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:17,15,14,13,10,11,4,18,20,6,8,19,5,9,7,16,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s1;s7;s9;s13;s2s12;s14s15;s12;s3s16;s3s18;s4;s4;s6;s6;s8;s10;s1;s11;s13;s14;s15;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787617 0.000000 4.270190 3.750058 0.000000 2.481569 4.965148 6.647211 0.000000 3.001180 4.946428 7.175889 1.523408 0.000000 1.466649 4.252082 5.227825 1.550081 2.568079 0.000000 4.672940 5.403906 8.481058 3.879635 2.476955 4.824591 0.000000 3.586721 4.813865 7.671817 2.550407 1.400495 3.604713 1.435384 0.000000 5.186733 6.057531 8.802934 4.397779 2.874637 5.196192 1.448499 2.484710 0.000000 3.748430 5.646208 7.556460 2.565007 1.438906 3.213106 2.845704 2.442419 2.461304 0.000000 4.768322 6.149605 8.349788 3.852160 2.466763 4.497458 2.479382 2.830989 1.435077 1.393748 0.000000 1.400807 2.454548 2.870514 3.811862 4.354050 2.507314 5.873128 4.905815 6.303035 4.918629 5.854442 0.000000 5.665910 5.849265 9.265375 5.061624 3.794780 6.011045 1.434364 2.511548 2.482406 4.279832 3.785270 6.786934 0.000000 6.480652 6.990818 9.833102 5.831217 4.307958 6.587535 2.485470 3.790600 1.433578 3.781916 2.511826 7.501996 2.839963 0.000000 6.839767 6.792697 10.222013 6.313713 4.938324 7.213261 2.461375 3.784021 2.848845 5.121724 4.283521 7.883389 1.397243 2.452295 0.000000 2.437908 1.410644 2.461262 4.903423 5.187555 3.804716 6.186778 5.418760 6.690795 5.776894 6.483911 1.437792 6.865484 7.734177 7.861598 0.000000 7.195910 7.316745 10.486326 6.640911 5.147199 7.463567 2.853401 4.288477 2.459990 4.921235 3.783388 8.204130 2.454149 1.397081 1.431793 8.258622 0.000000 2.490834 3.730916 2.448934 4.491919 5.262997 2.973796 7.063322 6.044961 7.360510 5.660077 6.699739 1.418428 8.080459 8.581369 9.173888 2.441713 9.400981 0.000000 3.718392 2.479440 1.367924 6.196731 6.540772 4.953858 7.539139 6.821317 7.961690 7.023268 7.702594 2.447403 8.188109 8.935007 9.113735 1.414204 9.461147 2.761710 0.000000 3.758671 4.189739 1.363642 5.896720 6.605172 4.385776 8.247453 7.310851 8.516289 6.942996 7.888616 2.446845 9.189435 9.654751 10.222357 2.779153 10.436803 1.414004 2.324551 0.000000 3.415241 6.027517 7.381890 1.107314 2.167752 2.159970 4.537573 3.305064 4.885639 2.823319 4.156159 4.639909 5.765322 6.296160 6.966086 5.850279 7.195047 5.074040 7.076728 6.485513 0.000000 2.745903 4.926992 6.849364 1.105538 2.165335 2.171586 4.071697 2.639087 4.899069 3.471778 4.628550 4.044672 5.020927 6.303808 6.368717 4.996198 6.920792 4.824433 6.312757 6.185292 1.782293 0.000000 2.104679 4.763755 5.197141 2.176200 3.505503 1.106510 5.798326 4.491177 6.248508 4.211277 5.542253 2.761974 6.929299 7.655233 8.185329 4.125318 8.505935 2.843955 5.118411 4.209471 2.471895 2.467466 0.000000 2.143839 4.778052 5.327899 2.194127 2.862581 1.114796 5.129270 4.096017 5.189733 2.975581 4.236788 2.873820 6.433264 6.524519 7.515439 4.199970 7.555815 3.042774 5.210478 4.389093 2.476877 3.094523 1.784715 0.000000 3.668410 4.686373 7.694678 2.759715 2.165738 3.818768 2.185215 1.098146 3.474135 3.442944 3.929043 4.957460 2.735431 4.666925 4.126434 5.379437 4.923824 6.148047 6.790128 7.388046 3.575706 2.386263 4.525889 4.552320 0.000000 3.918968 6.103157 7.465100 2.755915 2.192537 3.102505 3.942636 3.431421 3.454057 1.096969 2.160362 4.953969 5.376779 4.669250 6.193076 5.984665 5.897665 5.428730 7.125733 6.700440 2.716226 3.817610 3.986026 2.536632 4.343983 0.000000 1.026856 2.462898 4.775724 2.615430 2.590892 2.116293 3.815436 2.897300 4.362554 3.337213 4.137548 2.063012 4.751928 5.596975 5.877788 2.610821 6.242216 3.331170 3.989867 4.479495 3.662404 2.880977 2.978915 2.662201 3.069055 3.760069 0.000000 5.556048 6.915576 8.846147 4.728447 3.461423 5.227231 3.470749 3.927639 2.186610 2.164135 1.096658 6.522497 4.664651 2.740650 4.923552 7.161016 4.131166 7.240641 8.283844 8.363418 4.900377 5.595973 6.252200 4.764297 5.025677 2.491359 4.981360 0.000000 5.711630 5.736571 9.275367 5.167871 4.137286 6.136983 2.187637 2.741513 3.473931 4.918325 4.663311 6.816787 1.096838 3.936797 2.167990 6.826099 3.451321 8.150252 8.153209 9.242595 5.923294 4.891003 6.947078 6.728023 2.506342 5.998226 4.852212 5.619857 0.000000 7.078696 7.669915 10.254492 6.444280 4.945725 7.105201 3.475401 4.667344 2.186121 4.129054 2.741483 8.031785 3.936577 1.096617 3.450460 8.306828 2.168760 9.007737 9.437052 10.043598 6.811704 7.045393 8.183480 6.878086 5.621739 4.831993 6.244710 2.512456 5.033411 0.000000 7.673235 7.364010 10.925344 7.224328 5.914707 8.130428 3.455438 4.674066 3.944338 6.192620 5.379079 8.673772 2.165926 3.437990 1.095569 8.533686 2.189769 10.008398 9.752175 11.012773 7.902028 7.168665 9.067879 8.501098 4.833059 7.271461 6.704163 6.001507 2.500671 4.347566 0.000000 8.223914 8.196346 11.354997 7.721381 6.218854 8.516834 3.948788 5.383932 3.454655 5.900140 4.674810 9.179689 3.439651 2.166594 2.190292 9.166750 1.095472 10.370434 10.314975 11.358975 8.253778 8.015843 9.570835 8.562930 6.001169 6.826619 7.258150 4.840341 4.347748 2.503442 2.511585 0.000000 2.776385 4.638081 3.419255 4.205659 5.149466 2.676511 7.219743 6.124662 7.445369 5.468161 6.628207 2.192203 8.350119 8.726443 9.475005 3.449025 9.645107 1.093970 3.854275 2.172455 4.564994 4.639510 2.327485 2.572411 6.284734 5.063619 3.712334 7.121669 8.461323 9.105236 10.366239 10.636924 0.000000 4.609803 2.729059 2.097001 7.080501 7.303082 5.931502 8.017356 7.423976 8.469509 7.795052 8.348382 3.448028 8.513352 9.329635 9.349838 2.177303 9.734774 3.860187 1.098788 3.305406 8.015366 7.137286 6.144455 6.216780 7.349804 7.985288 4.720265 8.926795 8.439569 9.846552 9.896122 10.525778 4.952248 0.000000 4.664283 5.285219 2.091459 6.599572 7.402653 5.059567 9.182636 8.215479 9.386272 7.660908 8.651634 3.443668 10.183262 10.537329 11.220323 3.874755 11.384432 2.182265 3.303934 1.095999 7.054664 6.929578 4.739949 4.942569 8.318734 7.289472 5.449645 9.055951 10.258405 10.869044 12.038680 12.304830 2.505059 4.179979 0.000000 2.588998 1.021186 4.505893 4.426361 4.428134 3.975563 4.833843 4.139099 5.685986 5.336030 5.886440 2.709126 5.211972 6.686946 6.270959 2.095678 6.941052 4.079052 3.316391 4.762957 5.517262 4.217760 4.482396 4.684557 3.844083 5.895927 2.173923 6.765048 4.973452 7.469256 6.817422 7.873459 4.848389 3.631399 5.845580 0.000000 3.803614 1.018927 4.030359 5.945166 5.822953 5.267333 5.971035 5.552908 6.616680 6.475793 6.836173 3.364268 6.233000 7.399748 7.045197 2.089306 7.593174 4.526770 2.665723 4.744435 7.019108 5.875140 5.772914 5.757552 5.399542 6.978992 3.421898 7.565476 6.088303 8.074496 7.506017 8.389914 5.504276 2.484522 5.818153 1.726621 0.000000 C17H17N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:17,15,14,13,10,11,4,18,20,6,8,19,5,9,7,16,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s1;s7;s9;s13;s2s12;s14s15;s12;s3s16;s3s18;s4;s4;s6;s6;s8;s10;s1;s11;s13;s14;s15;s17;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6830968 0.1548586 0.1404994 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= 11935 NPrTT= 61197 LenC2= 10349 LenP2D= 33169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.89D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.908787890249 -821.005376914490 -0.096589024242 -821.144061693278 -0.138684778788 -821.143998315860 0.000063377418 -821.169548094985 -0.025549779125 -821.171186498974 -0.001638403989 -821.171226469765 -0.000039970791 -821.171240774240 -0.000014304475 -821.171037649120 0.000203125120 -821.171036270177 0.000001378943 -821.171038381858 -0.000002111681 -821.171038397399 -0.000000015541 -821.171038422921 -0.000000025521 -821.171038423694 -0.000000000773 -821.171038423880 -0.000000000186 -821.171038423864 0.000000000016 -821.171038424 16 8.169583322761e+02 -4.660022823162e+03 1.645710612996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501072. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.81D+02 1.11D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.70D+02 2.11D+00. 111 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 8.76D-01 8.77D-02. 111 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.06D-04 2.59D-03. 72 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.11D-08 2.42D-05. 7 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.69D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.59D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 526 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.630 49.696 204.697 3.177 13.993 154.176 476.791 130.923 426.287 14.062 46.964 321.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2851.600S 2017-11-15T15:44:47.000+01:00 -14.01361 -14.00606 -13.97056 -9.94448 -9.94179 -9.93985 -9.92717 -9.92607 -9.92486 -9.91662 -9.91623 -9.91564 -9.91558 -9.91523 -9.91490 -9.91472 -9.91437 -9.91150 -9.90904 -9.89420 -0.86994 -0.83664 -0.82025 -0.80408 -0.76186 -0.72267 -0.70815 -0.68918 -0.66778 -0.66258 -0.65183 -0.59589 -0.57134 -0.55729 -0.55197 -0.54743 -0.53375 -0.49241 -0.47352 -0.47031 -0.46355 -0.45065 -0.44167 -0.43502 -0.40998 -0.40571 -0.40139 -0.39147 -0.38908 -0.38063 -0.37535 -0.37284 -0.36269 -0.35468 -0.34634 -0.34455 -0.33678 -0.32244 -0.31207 -0.30178 -0.29771 -0.29367 -0.27740 -0.26468 -0.26117 -0.22808 -0.20419 -0.19758 -0.18093 -0.16182 -0.07881 -0.05207 -0.02489 -0.01988 -0.01690 0.03532 0.04287 0.07829 0.08954 0.09411 0.09939 0.10253 0.10660 0.11213 0.11801 0.12162 0.12430 0.12542 0.13016 0.13563 0.14416 0.14784 0.15290 0.16218 0.16993 0.17553 0.17848 0.18471 0.19535 0.20721 0.21022 0.21415 0.22377 0.22887 0.23482 0.24682 0.25322 0.26155 0.26791 0.27010 0.27821 0.28514 0.28957 0.29408 0.30136 0.30562 0.31274 0.31894 0.32670 0.33554 0.34205 0.34524 0.34784 0.34930 0.35321 0.35933 0.36272 0.36440 0.36985 0.37548 0.37985 0.38333 0.38645 0.39187 0.40106 0.40342 0.41142 0.41485 0.42080 0.42675 0.43139 0.43864 0.44218 0.44416 0.45920 0.46297 0.46549 0.48169 0.48959 0.49733 0.50387 0.51533 0.53321 0.54718 0.55795 0.56769 0.57938 0.58688 0.60641 0.61984 0.62653 0.63085 0.63812 0.64789 0.65894 0.65945 0.67490 0.68148 0.69778 0.71388 0.74197 0.75391 0.75831 0.78567 0.80802 0.82418 0.86278 0.87730 0.88684 0.91010 0.91902 0.93265 0.93522 0.94769 0.95480 0.96461 0.98150 0.98614 0.99638 1.01483 1.02737 1.03954 1.04000 1.08558 1.08716 1.10277 1.12185 1.14414 1.16442 1.16875 1.19715 1.20910 1.21413 1.22988 1.26186 1.28703 1.33708 1.35321 1.38235 1.42633 1.45728 1.47440 1.49912 1.55545 22.27813 22.31958 22.45892 22.53275 22.55341 22.56153 22.57018 22.58718 22.61969 22.65311 22.67607 22.68214 22.68703 22.72711 22.73866 22.75834 22.78431 31.49555 31.53414 31.55793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.408744 -0.688761 -0.018757 -0.581122 0.487358 -0.369854 0.374026 -0.645934 0.374108 -0.396879 -0.421217 0.352556 -0.422687 -0.403795 -0.242217 0.219194 -0.241587 -0.285227 -0.441574 -0.368047 0.215438 0.221797 0.228299 0.212492 0.248038 0.233781 0.314852 0.237474 0.238322 0.239458 0.229486 0.229936 0.229701 0.221893 0.229542 0.297668 0.300982 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 N N N C C C C C C C C C C C C C C C C C -0.093892 -0.090111 -0.018757 -0.143887 0.487358 0.070936 0.374026 -0.397896 0.374108 -0.163099 -0.183743 0.352556 -0.184364 -0.164338 -0.012731 0.219194 -0.011650 -0.055525 -0.219681 -0.138504 0.00000 -2.04705192e+00 3.73963745e-01 -7.17953820e-01 2.69630206e+02 4.96964104e+01 2.04697112e+02 3.17700877e+00 1.39933657e+01 1.54175596e+02 -3.6683 -0.0007 -0.0005 0.0004 4.7064 12.2181 20.3647 23.4250 24.9710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1897 22.5650 24.1886 79.9908 96.6057 122.9339 180.0074 187.2444 192.5349 256.2818 270.3278 284.6465 302.1308 327.8045 373.7742 396.3169 403.3560 437.4828 467.6438 480.1309 484.0510 513.5071 520.7480 534.2564 564.4649 583.4036 614.1660 619.0348 640.8940 657.4699 697.3110 745.3415 756.7702 760.7354 786.3756 790.4611 808.6338 826.0670 835.0663 866.1504 870.3858 876.3420 904.0465 923.2379 928.6277 941.2837 961.3505 978.4774 990.3919 993.6390 1023.7528 1037.8540 1041.9215 1051.0061 1114.6083 1125.8165 1158.3471 1172.8971 1182.9974 1184.8048 1198.2886 1221.4272 1238.1804 1253.7054 1263.8729 1275.8595 1309.1531 1323.7438 1326.9557 1356.8436 1358.4330 1363.8582 1411.0018 1419.1261 1425.4758 1434.8200 1453.1026 1461.8976 1467.6509 1487.5761 1504.7668 1515.2980 1574.1536 1582.3360 1585.3809 1606.7038 1637.3061 1642.0508 2908.5890 2991.4632 3021.4189 3055.0769 3098.8747 3110.7492 3116.4258 3120.1457 3125.6200 3127.5601 3141.0693 3143.4064 3161.4525 3162.8954 3463.2442 3503.4471 3642.9818 5.1825 4.6506 4.9758 4.5925 4.8193 4.7453 3.6436 3.6184 2.3999 5.0006 2.6225 3.9243 2.5839 1.3293 3.6961 3.5837 2.9098 2.5494 3.6072 2.9878 2.7013 6.5023 2.2600 2.1853 3.5658 3.1496 4.7162 5.9900 1.6857 2.7944 3.6531 4.0009 1.3584 3.8217 2.6181 3.1930 1.3452 2.1310 1.7580 3.6491 1.6238 1.4543 2.1861 1.4205 1.8019 4.1074 1.3771 1.3941 1.8976 1.3523 2.2623 2.0253 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