Gaussian 09 GINC-KIMIK2072 CBGUSER 000220298 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.22469999999987 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,10,11,12,13,14,15,8,9,1,6,7,4,5,2,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s6;s7;s7;s12;s13;s14;s15;s16s17;s18s19;s1;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29043.inp" -scrdir="/scratch/" chk=000220298.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 000220298 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 12 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 1 1 1 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 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 0 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 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 R40 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 4 22 23 3 6 5 7 5 8 9 12 13 14 15 10 24 11 25 11 26 27 16 28 17 29 18 30 19 31 20 32 20 33 21 34 21 35 36 37 1.5231 1.5067 1.1058 1.1067 1.3635 1.4632 1.4774 1.4658 1.4273 1.3853 1.3889 1.4057 1.4062 1.405 1.405 1.4059 1.0862 1.4045 1.0881 1.397 1.0887 1.0886 1.3969 1.0882 1.3965 1.0905 1.3968 1.0894 1.3969 1.0891 1.3985 1.0887 1.3987 1.089 1.3988 1.0888 1.3987 1.0886 1.0881 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 4 4 22 1 1 3 2 2 5 1 1 5 3 3 4 2 2 12 3 3 14 4 4 10 5 5 11 8 8 11 9 9 10 6 6 16 6 6 17 7 7 18 7 7 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 1 1 1 1 1 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 4 22 23 22 23 23 3 6 6 5 7 7 5 8 8 4 9 9 12 13 13 14 15 15 10 24 24 11 25 25 11 26 26 10 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 20 33 33 21 34 34 21 35 35 17 36 36 19 37 37 102.9504 111.8622 111.204 111.9912 112.2216 106.7222 110.8078 120.6372 128.5452 109.1014 128.1489 122.7489 108.9407 130.1129 120.9458 108.198 131.3052 120.4943 120.4577 120.1472 119.394 120.2544 120.0649 119.6805 118.1982 121.3156 120.4862 118.356 120.9166 120.7266 121.0091 119.2731 119.7177 120.994 119.3053 119.7006 120.1415 120.0338 119.8223 120.1669 119.7112 120.1217 119.9863 119.7361 120.2774 119.9952 119.7877 120.2163 120.2382 119.8243 119.9375 120.2169 119.799 119.984 120.2264 119.808 119.9656 120.2176 119.8295 119.9529 119.842 120.0811 120.0768 119.8936 120.0459 120.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 22 22 23 23 2 2 22 22 23 23 1 1 6 6 1 1 3 3 2 2 7 7 2 2 5 5 1 1 8 8 1 1 5 5 3 3 4 4 2 2 13 13 2 2 12 12 3 3 15 15 3 3 14 14 4 4 24 24 5 5 25 25 8 8 26 26 6 6 28 28 6 6 29 29 7 7 30 30 7 7 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 1 1 1 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 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 6 6 6 6 5 5 5 5 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 6 3 6 3 6 5 8 5 8 5 8 5 7 5 7 12 13 12 13 4 9 4 9 14 15 14 15 3 9 3 9 10 24 10 24 11 25 11 25 16 28 16 28 17 29 17 29 18 30 18 30 19 31 19 31 11 26 11 26 10 27 10 27 9 27 9 27 20 32 20 32 20 33 20 33 21 34 21 34 21 35 21 35 17 36 17 36 16 36 16 36 19 37 19 37 18 37 18 37 -0.168 -179.1241 -120.5843 60.4597 120.1934 -58.7627 -0.1074 -179.8046 120.2202 -59.477 -119.7672 60.5356 0.3714 -179.947 179.2229 -1.0955 -44.8899 134.7329 136.3579 -44.0193 -0.4373 178.977 179.8604 -0.7253 -55.0116 125.1368 124.6306 -55.2209 0.3242 -179.1652 -179.9458 0.5648 179.4614 -0.4742 -0.2047 179.8598 -179.8811 -0.185 -0.5268 179.1692 179.6218 -0.9464 -0.0039 179.428 -179.4521 0.7407 0.1748 -179.6325 -179.6555 0.4663 0.1966 -179.6816 179.814 -0.5232 -0.0384 179.6244 -0.1708 179.9591 179.7653 -0.1048 0.1547 -179.9404 -179.542 0.3629 0.1997 -179.7048 -179.9306 0.1648 -0.1817 179.7832 -179.6147 0.3502 -0.161 179.9474 179.6454 -0.2462 -0.1762 179.8804 179.7013 -0.2421 -0.1411 179.8597 -179.8024 0.1983 0.1964 -179.8729 -179.7685 0.1622 -0.0248 -179.9555 179.8666 -0.0641 -0.0032 -179.983 179.9401 -0.0397 0.1623 -179.8579 -179.8384 0.1413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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= 12561 NPrTT= 64750 LenC2= 11317 LenP2D= 36833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00801 0.00959 0.01328 0.01490 0.01678 0.01715 0.01875 0.01915 0.01974 0.02039 0.02054 0.02064 0.02071 0.02077 0.02082 0.02084 0.02097 0.02103 0.02105 0.02109 0.02113 0.02116 0.02119 0.02121 0.02123 0.02134 0.02139 0.02159 0.02175 0.02360 0.02450 0.05181 0.07035 0.08641 0.09483 0.15724 0.15925 0.15994 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16026 0.16052 0.21853 0.21971 0.21997 0.22000 0.22012 0.22555 0.22683 0.23332 0.23915 0.24276 0.24598 0.24714 0.24969 0.25093 0.29336 0.30391 0.31620 0.32966 0.33122 0.34558 0.34822 0.34916 0.34935 0.34953 0.34959 0.34964 0.34968 0.34972 0.35004 0.35025 0.35047 0.35110 0.35224 0.35447 0.36091 0.36901 0.38020 0.41385 0.41511 0.41643 0.41741 0.41842 0.43613 0.44992 0.45064 0.45161 0.45309 0.45772 0.45911 0.45983 0.46141 0.46613 0.47067 0.49178 0.52310 RFO step: Lambda=-7.29790982D-08. 1 2 0.00066962 0.00000023 0.00000031 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.89445 2.86235 2.09610 2.09330 2.63069 2.79106 2.79987 2.81146 2.69743 2.65302 2.67335 2.69627 2.69723 2.68746 2.68762 2.68190 2.07172 2.67374 2.06931 2.67811 2.07081 2.07115 2.66551 2.07092 2.66264 2.06674 2.66638 2.06998 2.66966 2.07129 2.67196 2.07112 2.67502 2.07100 2.67448 2.07091 2.67207 2.07106 2.07047 2.07071 1.81307 1.94994 1.94118 1.93837 1.96798 1.85577 1.91187 2.10853 2.26140 1.90411 2.24277 2.13536 1.89547 2.27722 2.11028 1.89985 2.28358 2.09935 2.09659 2.13372 2.05203 2.10974 2.10624 2.06675 2.07346 2.11114 2.09859 2.07151 2.10842 2.10320 2.10226 2.09214 2.08876 2.10933 2.08856 2.08529 2.11766 2.08745 2.07799 2.11297 2.08514 2.08491 2.10826 2.07817 2.09676 2.10834 2.08320 2.09135 2.09907 2.08891 2.09521 2.10412 2.08518 2.09385 2.09935 2.08883 2.09500 2.09832 2.08943 2.09543 2.08035 2.10147 2.10133 2.08527 2.09881 2.09910 0.02764 -3.06243 -2.06321 1.12991 2.14927 -0.94080 -0.02148 -3.14048 2.07721 -1.04179 -2.12513 1.03906 -0.02341 3.07158 3.06077 -0.12743 -0.48026 2.61594 2.72433 -0.46265 0.00940 3.11990 -3.08903 0.02148 -0.92793 2.24659 2.16153 -0.94713 0.00867 -3.10569 3.13023 0.01587 3.11644 -0.02313 -0.00019 -3.13976 -3.12682 0.00341 -0.01930 3.11094 3.11803 -0.03770 0.01973 -3.13599 -3.11400 0.00780 -0.01669 3.10511 -3.11988 0.01979 -0.01050 3.12917 3.12478 -0.04324 0.01532 3.13049 -0.01162 3.13638 3.12796 -0.00722 0.00756 -3.13826 -3.12271 0.01465 0.00800 -3.12936 -3.13999 0.00583 -0.00868 3.13257 -3.13621 0.00503 0.00264 3.13563 -3.11917 0.01382 0.00146 3.13931 -3.13819 -0.00033 -0.01114 3.12985 -3.12618 0.01480 -0.00598 -3.13945 3.13596 0.00250 0.00897 -3.14075 -3.12399 0.00948 0.00301 -3.14156 -3.13483 0.00378 0.00178 -3.13682 -3.13920 0.00538 -0.00003 -0.00001 0.00001 0.00002 0.00005 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00008 0.00003 -0.00004 0.00013 0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00004 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00004 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00006 0.00002 -0.00008 0.00018 -0.00005 -0.00001 0.00007 0.00013 -0.00018 -0.00003 0.00000 0.00005 0.00000 0.00004 -0.00004 0.00001 -0.00008 0.00006 0.00000 -0.00012 0.00010 0.00004 -0.00008 0.00004 0.00000 0.00005 -0.00005 -0.00004 0.00003 0.00001 0.00001 -0.00005 0.00004 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-0.00005 0.00011 -0.00007 0.00010 0.00008 -0.00009 0.00019 0.00002 0.00007 0.00004 0.00009 0.00005 0.00000 0.00004 0.00005 0.00008 -0.00007 -0.00005 -0.00001 0.00006 0.00014 0.00000 -0.00011 0.00006 -0.00006 0.00002 0.00010 0.00000 0.00003 -0.00008 0.00003 -0.00002 0.00002 -0.00006 -0.00001 0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00004 0.00010 -0.00008 0.00012 -0.00006 -0.00012 -0.00002 0.00007 -0.00005 -0.00006 0.00009 -0.00005 -0.00004 0.00011 -0.00008 0.00008 -0.00015 0.00008 -0.00010 0.00013 -0.00002 0.00013 -0.00016 0.00003 0.00004 0.00007 -0.00011 -0.00003 -0.00004 0.00007 0.00001 -0.00007 0.00006 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00017 -0.00007 -0.00039 -0.00029 -0.00025 -0.00016 -0.00007 0.00025 0.00013 0.00045 0.00003 0.00034 0.00034 -0.00002 0.00024 -0.00012 -0.00008 -0.00001 0.00003 0.00010 -0.00039 -0.00025 -0.00006 0.00007 -0.00053 -0.00058 -0.00093 -0.00098 0.00027 0.00016 -0.00001 -0.00012 -0.00026 -0.00017 0.00009 0.00019 -0.00010 0.00002 0.00004 0.00016 0.00014 0.00012 0.00007 0.00005 -0.00020 -0.00027 -0.00014 -0.00021 -0.00002 0.00002 0.00003 0.00006 0.00006 0.00010 0.00001 0.00005 0.00001 -0.00009 -0.00008 -0.00019 0.00006 0.00000 -0.00006 -0.00012 -0.00008 -0.00003 0.00002 0.00007 0.00008 0.00003 0.00010 0.00005 0.00006 0.00006 0.00013 0.00013 -0.00003 0.00005 -0.00007 0.00001 -0.00003 0.00006 -0.00008 0.00001 -0.00016 -0.00017 -0.00011 -0.00012 0.00009 0.00010 0.00009 0.00010 0.00000 0.00012 -0.00008 0.00003 0.00003 -0.00009 -0.00007 -0.00018 -0.00010 -0.00003 0.00001 0.00006 0.00006 0.00003 -0.00014 0.00019 -0.00004 0.00001 0.00007 -0.00004 -0.00002 -0.00010 0.00002 -0.00001 0.00006 -0.00004 0.00001 0.00007 0.00001 0.00002 -0.00001 0.00007 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 0.00003 0.00003 -0.00002 0.00012 -0.00016 0.00030 -0.00010 -0.00013 0.00005 0.00020 -0.00023 -0.00009 0.00009 0.00000 -0.00004 0.00015 -0.00011 0.00009 -0.00023 0.00014 -0.00010 0.00001 0.00007 0.00017 -0.00024 0.00007 0.00004 0.00012 -0.00016 -0.00007 -0.00001 0.00007 0.00003 -0.00013 0.00010 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00004 -0.00006 0.00002 0.00002 0.00001 -0.00003 -0.00005 -0.00034 -0.00046 -0.00075 -0.00027 -0.00056 -0.00013 0.00008 0.00015 0.00036 0.00013 0.00033 0.00021 0.00021 0.00055 0.00055 -0.00024 -0.00064 -0.00061 -0.00101 -0.00030 -0.00033 -0.00030 -0.00032 -0.00074 -0.00078 -0.00075 -0.00079 0.00026 0.00029 0.00008 0.00011 -0.00029 -0.00008 -0.00007 0.00014 -0.00008 0.00005 -0.00011 0.00002 0.00005 -0.00002 0.00043 0.00036 -0.00008 -0.00018 -0.00047 -0.00057 -0.00008 -0.00012 -0.00004 -0.00008 0.00020 0.00008 0.00015 0.00004 0.00002 0.00006 -0.00018 -0.00015 0.00006 -0.00001 -0.00007 -0.00014 -0.00002 0.00005 -0.00006 0.00001 -0.00010 -0.00013 -0.00002 -0.00006 0.00018 0.00007 0.00028 0.00017 -0.00007 0.00000 -0.00003 0.00004 -0.00015 -0.00010 -0.00003 0.00002 -0.00021 -0.00006 -0.00018 -0.00002 0.00017 0.00002 0.00028 0.00012 0.00008 0.00015 0.00000 0.00008 0.00003 -0.00005 -0.00002 -0.00010 2.89435 2.86232 2.09612 2.09337 2.63075 2.79109 2.79973 2.81164 2.69739 2.65303 2.67342 2.69622 2.69721 2.68737 2.68764 2.68189 2.07178 2.67370 2.06932 2.67818 2.07082 2.07117 2.66550 2.07098 2.66263 2.06675 2.66640 2.07002 2.66965 2.07132 2.67198 2.07114 2.67503 2.07101 2.67448 2.07092 2.67212 2.07108 2.07050 2.07074 1.81305 1.95006 1.94102 1.93867 1.96787 1.85565 1.91192 2.10872 2.26117 1.90402 2.24285 2.13536 1.89543 2.27737 2.11017 1.89994 2.28335 2.09949 2.09649 2.13373 2.05210 2.10991 2.10600 2.06683 2.07350 2.11126 2.09843 2.07144 2.10842 2.10327 2.10229 2.09202 2.08886 2.10930 2.08855 2.08533 2.11763 2.08741 2.07807 2.11294 2.08509 2.08499 2.10823 2.07819 2.09677 2.10830 2.08321 2.09137 2.09904 2.08892 2.09522 2.10410 2.08515 2.09390 2.09934 2.08880 2.09503 2.09829 2.08944 2.09545 2.08039 2.10142 2.10135 2.08529 2.09882 2.09907 0.02759 -3.06277 -2.06366 1.12916 2.14900 -0.94136 -0.02161 -3.14040 2.07736 -1.04143 -2.12501 1.03939 -0.02320 3.07178 3.06132 -0.12688 -0.48051 2.61530 2.72372 -0.46366 0.00909 3.11958 -3.08933 0.02116 -0.92867 2.24581 2.16078 -0.94792 0.00893 -3.10540 3.13031 0.01598 3.11614 -0.02322 -0.00026 -3.13962 -3.12690 0.00347 -0.01940 3.11096 3.11808 -0.03772 0.02017 -3.13563 -3.11408 0.00763 -0.01717 3.10454 -3.11996 0.01967 -0.01054 3.12909 3.12497 -0.04316 0.01547 3.13053 -0.01160 3.13644 3.12778 -0.00737 0.00763 -3.13827 -3.12277 0.01451 0.00798 -3.12931 -3.14005 0.00584 -0.00877 3.13243 -3.13623 0.00497 0.00281 3.13570 -3.11890 0.01399 0.00139 3.13931 -3.13822 -0.00030 -0.01128 3.12975 -3.12622 0.01482 -0.00619 -3.13950 3.13579 0.00248 0.00914 -3.14074 -3.12370 0.00960 0.00309 -3.14141 -3.13482 0.00386 0.00182 -3.13687 -3.13921 0.00529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000013 0.002743 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172467e-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 R40 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 4 22 23 3 6 5 7 5 8 9 12 13 14 15 10 24 11 25 11 26 27 16 28 17 29 18 30 19 31 20 32 20 33 21 34 21 35 36 37 1.5317 1.5147 1.1092 1.1077 1.3921 1.477 1.4816 1.4878 1.4274 1.4039 1.4147 1.4268 1.4273 1.4221 1.4222 1.4192 1.0963 1.4149 1.095 1.4172 1.0958 1.096 1.4105 1.0959 1.409 1.0937 1.411 1.0954 1.4127 1.0961 1.4139 1.096 1.4156 1.0959 1.4153 1.0959 1.414 1.096 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 4 4 22 1 1 3 2 2 5 1 1 5 3 3 4 2 2 12 3 3 14 4 4 10 5 5 11 8 8 11 9 9 10 6 6 16 6 6 17 7 7 18 7 7 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 1 1 1 1 1 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 4 22 23 22 23 23 3 6 6 5 7 7 5 8 8 4 9 9 12 13 13 14 15 15 10 24 24 11 25 25 11 26 26 10 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 20 33 33 21 34 34 21 35 35 17 36 36 19 37 37 103.881 111.7233 111.2212 111.0607 112.7567 106.328 109.542 120.8096 129.5685 109.0973 128.501 122.3473 108.6024 130.4749 120.9104 108.8535 130.8396 120.284 120.1256 122.2533 117.5724 120.8791 120.6788 118.4161 118.8003 120.9595 120.2401 118.6886 120.8037 120.5045 120.4507 119.871 119.6772 120.8554 119.6659 119.4782 121.3329 119.6022 119.06 121.0645 119.4695 119.4563 120.7942 119.0705 120.1353 120.7987 119.3585 119.8255 120.2676 119.6858 120.0466 120.5572 119.4721 119.9689 120.2841 119.6809 120.0346 120.2249 119.7155 120.0596 119.1953 120.4056 120.3975 119.477 120.253 120.2698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 4 22 22 23 23 2 2 22 22 23 23 1 1 6 6 1 1 3 3 2 2 7 7 2 2 5 5 1 1 8 8 1 1 5 5 3 3 4 4 2 2 13 13 2 2 12 12 3 3 15 15 3 3 14 14 4 4 24 24 5 5 25 25 8 8 26 26 6 6 28 28 6 6 29 29 7 7 30 30 7 7 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 1 1 1 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 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 3 3 3 3 6 6 6 6 5 5 5 5 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 3 6 3 6 3 6 5 8 5 8 5 8 5 7 5 7 12 13 12 13 4 9 4 9 14 15 14 15 3 9 3 9 10 24 10 24 11 25 11 25 16 28 16 28 17 29 17 29 18 30 18 30 19 31 19 31 11 26 11 26 10 27 10 27 9 27 9 27 20 32 20 32 20 33 20 33 21 34 21 34 21 35 21 35 17 36 17 36 16 36 16 36 19 37 19 37 18 37 18 1.5837 -175.4642 -118.2129 64.7391 123.1442 -53.9037 -1.2308 -179.936 119.0151 -59.6901 -121.7611 59.5336 -1.3415 175.9885 175.369 -7.301 -27.5171 149.8826 156.0927 -26.5076 0.5384 178.7573 -176.9884 1.2305 -53.1667 128.7204 123.8465 -54.2664 0.4968 -177.9429 179.3489 0.9091 178.5587 -1.3255 -0.011 -179.8953 -179.1537 0.1956 -1.1056 178.2438 178.6499 -2.16 1.1307 -179.6792 -178.4192 0.4471 -0.9565 177.9099 -178.7561 1.1336 -0.6014 179.2883 179.0365 -2.4775 0.8779 179.3639 -0.666 179.7013 179.2191 -0.4136 0.4334 -179.8092 -178.9179 0.8394 0.4584 -179.2994 -179.9081 0.3341 -0.4971 179.4828 -179.6915 0.2884 0.151 179.6585 -178.7154 0.792 0.0836 179.8695 -179.805 -0.0191 -0.6381 179.3269 -179.117 0.848 -0.3426 -179.877 179.6775 0.1432 0.5138 -179.9518 -178.9912 0.5432 0.1727 -179.9983 -179.6124 0.2165 0.1022 -179.7267 -179.8627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.22469999999987 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2.187047 3.455048 5.850926 6.784283 6.911356 6.609992 7.196656 7.970879 8.237211 7.988866 8.162144 8.718503 3.078680 3.088819 0.000000 4.575839 4.250518 2.949859 3.462091 2.187919 5.545381 2.982639 3.956997 1.095030 3.455774 2.184922 6.731096 5.946525 4.012593 2.809995 7.985016 7.333808 4.722207 3.759149 8.255753 4.623530 5.261290 5.324412 5.053199 0.000000 4.816380 5.800275 5.376750 3.425078 3.916715 7.233904 6.445525 2.182679 3.450510 1.095825 2.178781 7.839935 8.244517 7.499751 6.717953 9.237955 9.580940 8.612945 7.945535 10.036208 8.817802 5.131111 5.167793 2.517113 4.353940 0.000000 5.402936 5.761741 4.791890 3.909743 3.429531 7.220204 5.327059 3.449836 2.176727 2.176774 1.096004 8.178142 7.915552 6.366265 5.235722 9.549390 9.323212 7.182963 6.207929 10.070847 7.119889 5.939979 5.999040 4.353401 2.513237 2.499093 0.000000 2.706594 2.729123 4.067348 4.171348 4.775039 2.186662 5.080836 5.201166 6.164122 6.497348 6.897255 1.095882 3.439520 5.200792 6.327262 2.166145 3.911250 6.488418 7.422028 3.435145 7.497626 2.260997 2.821197 5.220975 6.819692 7.359931 7.976549 0.000000 4.202957 2.769532 2.912815 4.913559 4.310577 2.183862 2.624464 6.287196 5.345496 7.028091 6.627716 3.436259 1.093672 2.893980 3.203027 3.915101 2.167261 3.625363 3.873784 3.438609 4.061616 4.875264 4.437355 6.939906 5.366509 8.103595 7.487417 4.351087 0.000000 4.359996 3.074928 2.736736 4.728739 3.923608 3.158131 2.176280 6.007249 4.708278 6.544939 5.990039 4.060922 3.256280 1.095387 3.435012 4.835639 4.182320 2.177763 3.918018 4.893066 3.443868 4.546596 5.226876 6.766605 4.596094 7.603074 6.748217 4.523669 3.180020 0.000000 4.779257 3.900780 2.738376 4.283060 3.040472 4.726956 2.180058 5.228678 3.032599 5.206649 4.256476 6.129309 4.547484 3.437607 1.096077 7.122802 5.815136 3.917594 2.176567 6.998673 3.441997 5.726250 5.218513 6.219763 2.583500 6.186692 4.737756 6.595737 3.655511 4.341379 0.000000 5.057885 4.688587 5.968631 6.549058 6.977670 3.460778 6.603210 7.635923 8.374817 8.929681 9.247404 2.173016 3.917668 6.416153 7.771706 1.095991 3.436745 7.423433 8.620651 2.179971 8.471388 4.744439 4.950424 7.629822 8.888822 9.810546 10.317637 2.485617 5.011060 5.711630 8.164769 0.000000 5.992414 4.710386 5.248607 7.044427 6.667482 3.456255 4.965004 8.413074 7.791263 9.322818 9.047780 3.911297 2.169289 4.737180 5.533804 3.435856 1.095924 5.108019 5.850443 2.180539 5.657760 6.413417 6.020597 8.894737 7.828620 10.380154 9.944040 5.007108 2.486062 4.711793 6.045122 4.346407 0.000000 6.727008 5.338770 4.703009 6.915550 5.822039 5.257669 3.452053 8.147731 6.206403 8.425145 7.557477 6.223545 4.751601 2.173284 3.917446 6.671342 5.325498 1.095877 3.438653 6.273526 2.180947 7.026587 7.529391 9.024041 5.669102 9.468567 8.074514 6.866449 4.309681 2.503568 5.013458 7.571348 5.354330 0.000000 7.004970 5.853345 4.702719 6.616246 5.264438 6.327015 3.453806 7.588567 5.049870 7.428946 6.268002 7.735568 5.716582 3.918579 2.175282 8.479696 6.687947 3.439105 1.095957 8.028166 2.180134 7.841209 7.522380 8.618525 4.200453 8.369086 6.482972 8.379260 4.673357 5.013956 2.501166 9.561492 6.562050 4.347794 0.000000 6.335800 5.437282 6.432589 7.703838 7.736317 3.960822 6.575654 8.977350 9.049335 10.127920 10.155491 3.443654 3.445965 6.245892 7.480155 2.183529 2.184903 6.871774 8.007176 1.095646 7.734361 6.384736 6.239076 9.196388 9.316176 11.116696 11.162767 4.339487 4.342154 5.797251 7.968473 2.517238 2.517419 6.938938 8.837791 0.000000 7.776102 6.406930 5.436103 7.662578 6.340372 6.542448 3.948542 8.794774 6.349878 8.795614 7.680086 7.782412 5.806033 3.444354 3.444578 8.301660 6.485685 2.183205 2.182237 7.728140 1.095775 8.365641 8.457018 9.793989 5.523020 9.797808 7.975009 8.497704 4.950761 4.349705 4.347713 9.321833 6.257343 2.515860 2.515320 8.396599 0.000000 0.3915511 0.2663640 0.1675615 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= 236 236 236 236 236 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 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= 12561 NPrTT= 64750 LenC2= 11263 LenP2D= 36528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.46D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -808.432888797123 -808.551796902139 -0.118908105016 -808.706170192685 -0.154373290546 -808.702966881427 0.003203311258 -808.719869290813 -0.016902409386 -808.720603787274 -0.000734496461 -808.720636963152 -0.000033175879 -808.720646804654 -0.000009841501 -808.720531393138 0.000115411516 -808.720538338885 -0.000006945747 -808.720533613586 0.000004725298 -808.720539490628 -0.000005877041 -808.720539627592 -0.000000136965 -808.720539628746 -0.000000001153 -808.720539628860 -0.000000000114 -808.720539628907 -0.000000000047 -808.720539628904 0.000000000003 -808.720539629 17 8.053086014934e+02 -4.835979364443e+03 1.742621382262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39418059e-01 -1.35040618e-01 -2.26253388e-02 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 6 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 1 1 1 0.000360416 0.001169223 -0.001304027 -0.003534595 -0.017029682 -0.004976194 0.014246616 0.006418522 0.004072776 -0.008301802 0.001833158 -0.000297199 -0.012500441 -0.012971717 0.000757745 0.009367934 0.005132548 0.001839100 0.000443363 -0.006966799 -0.002500521 0.002867285 -0.004560627 -0.000484271 0.004725615 0.011211970 0.001211078 0.011285327 -0.007168030 -0.000309096 0.004824774 0.010088554 0.001004870 0.001399704 -0.005360984 -0.002930172 -0.002147306 0.005786636 0.005533315 -0.003014153 -0.001417456 -0.005147328 0.005307956 0.000367843 0.003821167 -0.002681883 -0.006829143 -0.007417421 -0.004833750 0.005399955 0.007230492 -0.006597373 0.002492536 -0.007633964 0.002372520 0.005786043 0.008611763 -0.011022731 -0.002391547 -0.000795714 -0.004421013 0.009617890 0.001153916 0.000079828 -0.001692874 -0.001070727 -0.001027948 -0.000850257 0.000038726 0.001340468 -0.006501618 -0.000748722 -0.000459430 0.004732911 0.000294773 0.005061850 -0.001030606 0.000057173 0.004241440 0.002776391 0.000384461 0.003276801 -0.002004045 -0.003401542 0.001306765 0.000919471 0.002110067 -0.000087284 -0.002400558 -0.002888103 0.002521302 -0.001820829 0.003202428 -0.001852570 -0.003066521 -0.003529699 -0.002964832 0.001863572 0.003211527 -0.003070162 0.001704998 -0.003415994 0.000942530 0.002924584 0.004053648 -0.005212656 -0.001177896 -0.000247601 -0.002242568 0.005014385 0.000509267 0.017029682 0.005075392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.728052280362 -808.728078848850 -0.000026568488 -808.728078825489 0.000000023360 -808.728078944316 -0.000000118827 -808.728078966959 -0.000000022643 -808.728078969235 -0.000000002276 -808.728078969371 -0.000000000136 -808.728078969390 -0.000000000019 -808.728078969415 -0.000000000025 -808.728078969 9 8.043567580707e+02 -4.798145805797e+03 1.724225327944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.918293 -9.918067 -9.914963 -9.913579 -9.908521 -9.908068 -9.907817 -9.907767 -9.907373 -9.906715 -9.906073 -9.905949 -9.905193 -9.904826 -9.904598 -9.904280 -9.903048 -9.902159 -9.901765 -9.901449 -9.899994 -0.805722 -0.775890 -0.775155 -0.742145 -0.699532 -0.687889 -0.675167 -0.672385 -0.670785 -0.635447 -0.622698 -0.564397 -0.551800 -0.547916 -0.541860 -0.523433 -0.514262 -0.491821 -0.471186 -0.450105 -0.436462 -0.419310 -0.413880 -0.406743 -0.399925 -0.394957 -0.390531 -0.388826 -0.374289 -0.372292 -0.369188 -0.367990 -0.348339 -0.341237 -0.327968 -0.325319 -0.316090 -0.310852 -0.303888 -0.302386 -0.298292 -0.292556 -0.286860 -0.267360 -0.235366 -0.228719 -0.225021 -0.220287 -0.217149 -0.178005 -0.076753 -0.043011 -0.039927 -0.031696 -0.030960 -0.018614 0.024998 0.086410 0.090084 0.096139 0.100353 0.103709 0.108888 0.120549 0.127147 0.130005 0.131902 0.133841 0.138408 0.141555 0.146523 0.148592 0.150349 0.159308 0.163133 0.171498 0.189188 0.196142 0.203160 0.207714 0.212077 0.217087 0.222994 0.225417 0.227690 0.232297 0.243338 0.254273 0.260700 0.273758 0.277371 0.279120 0.281820 0.285863 0.290838 0.296557 0.303668 0.307646 0.313088 0.315883 0.326198 0.339107 0.341296 0.342875 0.351745 0.357039 0.360110 0.362210 0.368752 0.372036 0.374151 0.376093 0.382859 0.385313 0.387448 0.394595 0.400073 0.402015 0.410093 0.412805 0.415070 0.420948 0.422671 0.427276 0.433040 0.446163 0.447551 0.453505 0.458957 0.466818 0.472445 0.484299 0.491545 0.503831 0.515256 0.526330 0.532687 0.536489 0.548481 0.555722 0.569820 0.577684 0.592013 0.602910 0.605589 0.621514 0.624359 0.632426 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5PZ 6PX 6PY 6PZ 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.17421 0.81409 0.71959 0.69924 0.86410 0.91305 0.92316 0.18154 0.17576 0.23534 1.17438 0.81374 0.74648 0.49182 0.90078 0.89388 0.77928 -0.09511 -0.08938 0.22743 1.17434 0.81368 0.74612 0.49231 0.89729 0.91362 0.78953 -0.02062 -0.11715 0.24147 1.17437 0.81377 0.75313 0.41774 0.91670 0.90188 0.77006 -0.09432 -0.13694 0.19219 1.17438 0.81370 0.75245 0.47718 0.90803 0.91453 0.77900 -0.05506 -0.11385 0.22236 1.17436 0.81379 0.75101 0.48329 0.90594 0.86916 0.82599 -0.09874 -0.02815 0.01033 1.17435 0.81380 0.75034 0.47356 0.83119 0.88630 0.88371 0.09735 -0.06969 -0.13815 1.17436 0.81404 0.74810 0.56831 0.91663 0.93166 0.77317 0.04439 0.21063 0.24788 1.17436 0.81400 0.74981 0.55996 0.91289 0.93847 0.76870 0.02299 0.20371 0.24709 1.17442 0.81416 0.75468 0.52470 0.93104 0.90601 0.76394 0.13578 -0.00719 0.24444 1.17442 0.81414 0.75438 0.52656 0.92583 0.91471 0.76211 0.08239 0.04485 0.24619 1.17437 0.81399 0.74991 0.56459 0.92748 0.86328 0.82255 0.06498 0.17447 0.21863 1.17438 0.81393 0.75292 0.56633 0.91404 0.87280 0.82301 0.04452 0.19851 0.21954 1.17440 0.81395 0.75246 0.55921 0.81223 0.90189 0.89238 0.17167 0.09760 0.21657 1.17439 0.81397 0.75058 0.56549 0.83046 0.89301 0.88704 0.23706 0.08576 0.18340 1.17441 0.81411 0.75285 0.53520 0.91432 0.87181 0.82013 0.00234 0.17703 0.18997 1.17441 0.81412 0.75414 0.52702 0.92405 0.86105 0.82047 0.06970 0.11222 0.18269 1.17442 0.81414 0.75486 0.52435 0.82343 0.89333 0.88741 0.21566 0.03755 0.09993 1.17441 0.81414 0.75405 0.52850 0.81586 0.89654 0.89194 0.14143 0.08434 0.13508 1.17442 0.81415 0.75428 0.54119 0.93319 0.85627 0.81209 0.14163 0.08169 0.14233 1.17442 0.81416 0.75444 0.54143 0.81853 0.90997 0.87306 0.17066 0.15770 0.03272 0.50451 0.26289 0.50441 0.24145 0.51650 0.24085 0.51561 0.22413 0.51614 0.25962 0.51620 0.25951 0.51825 0.26060 0.51582 0.22446 0.51518 0.22975 0.51572 0.22766 0.51642 0.25987 0.51621 0.25627 0.51598 0.25678 0.51616 0.25714 0.51601 0.25531 0.51594 0.25544 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 C 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 H H H -0.700084 0.156704 0.069408 0.291438 0.127294 0.293012 0.297230 -0.429171 -0.391979 -0.241972 -0.245569 -0.374255 -0.379989 -0.392346 -0.421161 -0.252177 -0.239870 -0.225084 -0.236291 -0.251246 -0.247089 0.232599 0.254132 0.242646 0.260266 0.224241 0.224291 0.221153 0.259720 0.255071 0.256617 0.223708 0.227525 0.227239 0.226696 0.228673 0.228621 0.00000 -1.83311397e-01 -1.02903156e-01 -4.72354067e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4659 -0.2616 -0.1201 0.5476 -112.4331 -108.5005 -121.9641 -2.4839 2.2346 7.4947 1.8661 5.7988 -7.6649 -2.4839 2.2346 7.4947 6.8763 8.0458 1.5494 -6.1657 -11.7199 1.8535 -6.8730 8.5279 -6.8544 2.4819 -4493.2542 -3117.1924 -490.9184 -24.2152 -106.1554 -192.8963 -158.1396 -97.3701 -259.5412 -1285.8457 -987.6430 -596.4700 -52.0962 22.2133 -26.8594 0 -808.728079 4.841E-9 2.785E-5 1.3874153,4.3112469,-5.6986622,-1.8467266,1.661385,5.5721167 C01 [X(C21H16)] -0.1833114 -0.1029032 -0.0472354 @ 0.000012044 0.000084118 -0.000057457 0.000021898 -0.000128978 -0.000000246 0.000072245 0.000050531 0.000045679 -0.000034878 -0.000014250 0.000030796 -0.000054677 -0.000096107 -0.000025717 -0.000024451 0.000055135 -0.000027037 -0.000064165 0.000051071 -0.000067007 0.000001875 0.000033042 0.000010490 0.000048948 0.000047053 -0.000005896 0.000002282 -0.000035868 -0.000011979 -0.000039304 0.000030577 0.000009009 -0.000006512 0.000002943 0.000022047 -0.000021109 -0.000002516 0.000012333 0.000021243 -0.000001517 0.000036699 0.000017938 0.000001684 0.000010608 0.000004289 -0.000001273 -0.000002095 0.000010062 0.000000438 -0.000006673 0.000006001 0.000009649 0.000008710 0.000003710 -0.000013616 0.000014913 0.000006907 0.000012534 0.000001067 -0.000000277 -0.000004409 -0.000015457 -0.000011618 -0.000026791 0.000005052 -0.000007089 -0.000011445 0.000011700 0.000017400 -0.000012709 -0.000008857 -0.000004935 -0.000000210 0.000002545 -0.000003853 -0.000014628 -0.000004625 0.000004035 0.000003228 -0.000001404 0.000017101 -0.000006982 -0.000007633 0.000007257 -0.000009681 0.000010188 -0.000000279 -0.000002390 -0.000008978 0.000003939 -0.000005568 0.000008552 -0.000002287 -0.000001421 -0.000003016 0.000001875 0.000005602 0.000005682 -0.000000832 -0.000001020 -0.000002688 0.000005033 0.000000312 0.000006557 -0.000007252 -0.000001989 -0.000004244 -0.000002565 0.000005450 0.000008383 252.22469999999987 AuxInfo=1/0/N:20,21,16,17,18,19,10,11,12,13,14,15,8,9,1,6,7,4,5,2,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s6;s7;s7;s12;s13;s14;s15;s16s17;s18s19;s1;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000220298 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,10,11,12,13,14,15,8,9,1,6,7,4,5,2,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s6;s7;s7;s12;s13;s14;s15;s16s17;s18s19;s1;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29659.inp" -scrdir="/scratch/" chk=000220298-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 000220298 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 12 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 1 1 1 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 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 0 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 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| 0.000226 0.000045 0.031355 0.010960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.046369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.8356330514 242 568 242 71 71 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 0 252.22469999999987 AuxInfo=1/0/N:20,21,16,17,18,19,10,11,12,13,14,15,8,9,1,6,7,4,5,2,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s6;s7;s7;s12;s13;s14;s15;s16s17;s18s19;s1;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531678 0.000000 2.389653 1.392100 0.000000 1.514690 2.398645 2.366347 0.000000 2.389816 2.341537 1.481627 1.427418 0.000000 2.616266 1.476967 2.595925 3.810649 3.791241 0.000000 3.847672 2.594228 1.487759 3.781166 2.601435 3.262498 0.000000 2.650654 3.785615 3.701033 1.403920 2.463207 5.156310 5.031438 0.000000 3.734131 3.726034 2.633986 2.464848 1.414675 5.141984 3.208298 2.862125 0.000000 3.894778 4.758363 4.282396 2.429993 2.820954 6.210760 5.360803 1.419200 2.463150 0.000000 4.308394 4.730861 3.867804 2.813828 2.434115 6.200730 4.611333 2.461948 1.414880 1.417192 0.000000 3.039727 2.516453 3.818554 4.480927 4.811384 1.426802 4.602092 5.677549 6.208393 6.897779 7.116246 0.000000 3.882567 2.543360 3.171538 4.888257 4.560035 1.427313 3.245616 6.267660 5.767489 7.186814 6.972638 2.440952 0.000000 4.616045 3.255001 2.531344 4.772742 3.717638 3.500015 1.422145 6.044440 4.317076 6.425935 5.690124 4.655122 3.335612 0.000000 4.841931 3.719785 2.528903 4.524251 3.211165 4.386841 1.422225 5.615630 3.356115 5.686784 4.720185 5.794072 4.105612 2.443404 0.000000 4.426666 3.818380 5.041104 5.877178 6.151571 2.473547 5.592901 7.068713 7.535801 8.298882 8.495597 1.410527 2.821699 5.448190 6.719073 0.000000 5.039336 3.832691 4.567796 6.190258 5.954317 2.469411 4.540663 7.547852 7.174553 8.537869 8.373207 2.815457 1.409008 4.374038 5.330057 2.440424 0.000000 6.008253 4.618636 3.827648 6.093172 4.923749 4.713160 2.463330 7.321549 5.276756 7.559491 6.658385 5.849441 4.228327 1.410988 2.821600 6.449953 5.026448 0.000000 6.184884 4.957863 3.827765 5.903110 4.556502 5.403713 2.464960 6.974834 4.528681 6.945981 5.855616 6.790267 4.856619 2.822640 1.412721 7.552585 5.874226 2.443740 0.000000 5.271383 4.341666 5.353544 6.618600 6.643252 2.865178 5.576032 7.906204 7.963415 9.040302 9.061023 2.449351 2.452988 5.336801 6.532194 1.413939 1.415561 6.097678 7.164696 0.000000 6.683597 5.329207 4.340344 6.577319 5.272034 5.545864 2.852768 7.731711 5.371956 7.793451 6.736813 6.820186 4.914942 2.451111 2.450781 7.440038 5.743931 1.415273 1.413999 6.975692 0.000000 1.109212 2.198644 3.139898 2.175351 3.141742 2.972940 4.519972 3.012398 4.406289 4.309233 4.862801 2.943843 4.375884 5.031928 5.666655 4.304070 5.382911 6.442223 6.950957 5.365492 7.287507 0.000000 1.107729 2.191208 3.165530 2.195316 3.175123 2.891956 4.574782 3.037403 4.459259 4.348821 4.915680 3.133668 4.058184 5.426329 5.421502 4.382931 5.081101 6.782088 6.778946 5.227262 7.372666 1.774339 0.000000 2.958814 4.346645 4.545903 2.180925 3.461590 5.573009 5.954141 1.096307 3.958386 2.187047 3.455048 5.850926 6.784283 6.911355 6.609992 7.196656 7.970879 8.237211 7.988865 8.162143 8.718503 3.078679 3.088818 0.000000 4.575838 4.250519 2.949860 3.462091 2.187920 5.545381 2.982639 3.956998 1.095030 3.455774 2.184921 6.731097 5.946526 4.012594 2.809995 7.985016 7.333808 4.722207 3.759149 8.255753 4.623531 5.261291 5.324412 5.053199 0.000000 4.816379 5.800275 5.376750 3.425078 3.916714 7.233904 6.445525 2.182679 3.450510 1.095825 2.178781 7.839935 8.244517 7.499751 6.717953 9.237955 9.580940 8.612945 7.945535 10.036207 8.817802 5.131111 5.167793 2.517113 4.353939 0.000000 5.402935 5.761742 4.791891 3.909744 3.429532 7.220204 5.327059 3.449837 2.176727 2.176774 1.096005 8.178143 7.915553 6.366265 5.235722 9.549390 9.323213 7.182964 6.207929 10.070847 7.119890 5.939980 5.999040 4.353401 2.513237 2.499093 0.000000 2.706595 2.729123 4.067348 4.171347 4.775039 2.186662 5.080836 5.201166 6.164122 6.497347 6.897255 1.095882 3.439521 5.200792 6.327263 2.166145 3.911251 6.488418 7.422029 3.435145 7.497627 2.260997 2.821197 5.220974 6.819692 7.359930 7.976550 0.000000 4.202957 2.769533 2.912815 4.913559 4.310578 2.183863 2.624464 6.287197 5.345496 7.028091 6.627716 3.436259 1.093672 2.893980 3.203027 3.915101 2.167261 3.625363 3.873784 3.438609 4.061616 4.875265 4.437356 6.939906 5.366510 8.103595 7.487417 4.351087 0.000000 4.359996 3.074928 2.736735 4.728739 3.923608 3.158131 2.176280 6.007248 4.708278 6.544939 5.990038 4.060922 3.256280 1.095387 3.435012 4.835639 4.182320 2.177763 3.918018 4.893066 3.443869 4.546595 5.226876 6.766604 4.596094 7.603074 6.748217 4.523669 3.180021 0.000000 4.779256 3.900780 2.738376 4.283060 3.040473 4.726956 2.180057 5.228678 3.032599 5.206649 4.256476 6.129309 4.547483 3.437607 1.096077 7.122801 5.815135 3.917595 2.176567 6.998672 3.441997 5.726250 5.218513 6.219763 2.583500 6.186692 4.737756 6.595737 3.655511 4.341379 0.000000 5.057886 4.688587 5.968630 6.549058 6.977670 3.460778 6.603211 7.635923 8.374817 8.929681 9.247404 2.173016 3.917668 6.416153 7.771706 1.095991 3.436745 7.423433 8.620652 2.179970 8.471389 4.744440 4.950424 7.629822 8.888823 9.810545 10.317638 2.485618 5.011060 5.711630 8.164768 0.000000 5.992414 4.710386 5.248607 7.044427 6.667482 3.456256 4.965005 8.413074 7.791263 9.322817 9.047781 3.911297 2.169288 4.737179 5.533804 3.435855 1.095924 5.108020 5.850443 2.180539 5.657761 6.413418 6.020597 8.894737 7.828620 10.380154 9.944041 5.007108 2.486062 4.711793 6.045122 4.346407 0.000000 6.727008 5.338771 4.703009 6.915550 5.822039 5.257669 3.452053 8.147731 6.206402 8.425146 7.557478 6.223545 4.751601 2.173284 3.917446 6.671342 5.325498 1.095876 3.438653 6.273527 2.180947 7.026587 7.529391 9.024041 5.669103 9.468567 8.074515 6.866450 4.309681 2.503569 5.013458 7.571349 5.354330 0.000000 7.004970 5.853345 4.702720 6.616247 5.264439 6.327015 3.453806 7.588567 5.049871 7.428946 6.268002 7.735568 5.716583 3.918579 2.175282 8.479697 6.687947 3.439105 1.095957 8.028166 2.180134 7.841210 7.522381 8.618525 4.200453 8.369086 6.482972 8.379261 4.673357 5.013956 2.501166 9.561492 6.562051 4.347794 0.000000 6.335800 5.437281 6.432589 7.703838 7.736317 3.960822 6.575654 8.977349 9.049335 10.127919 10.155490 3.443654 3.445965 6.245891 7.480154 2.183528 2.184903 6.871775 8.007176 1.095646 7.734361 6.384736 6.239076 9.196388 9.316176 11.116695 11.162768 4.339487 4.342153 5.797251 7.968473 2.517237 2.517419 6.938938 8.837791 0.000000 7.776102 6.406930 5.436103 7.662578 6.340372 6.542448 3.948542 8.794774 6.349878 8.795614 7.680085 7.782412 5.806033 3.444354 3.444577 8.301660 6.485684 2.183205 2.182237 7.728140 1.095774 8.365641 8.457018 9.793988 5.523019 9.797807 7.975009 8.497704 4.950760 4.349705 4.347713 9.321833 6.257343 2.515860 2.515319 8.396599 0.000000 C21H16 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 0 252.22469999999987 AuxInfo=1/0/N:20,21,16,17,18,19,10,11,12,13,14,15,8,9,1,6,7,4,5,2,3/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s2;s3;s4;s5;s8;s9s10;s6;s6;s7;s7;s12;s13;s14;s15;s16s17;s18s19;s1;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3915511 0.2663640 0.1675615 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= 12561 NPrTT= 64750 LenC2= 11263 LenP2D= 36528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.46D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -808.463742087422 -808.571103881146 -0.107361793724 -808.707730952152 -0.136627071006 -808.706417496819 0.001313455333 -808.727565534352 -0.021148037533 -808.727995756342 -0.000430221990 -808.728022675582 -0.000026919239 -808.728034875168 -0.000012199586 -808.728058605466 -0.000023730298 -808.728065667190 -0.000007061724 -808.728059687091 0.000005980099 -808.728067047037 -0.000007359946 -808.728067248972 -0.000000201935 -808.728067250526 -0.000000001554 -808.728067250643 -0.000000000116 -808.728067250681 -0.000000000038 -808.728067250703 -0.000000000022 -808.728067251 17 8.043568915882e+02 -4.798146047033e+03 1.724225455143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 9.83D+02 2.38D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.42D+02 2.71D+00. 111 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 7.86D-01 6.76D-02. 111 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.48D-04 1.41D-03. 79 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.13D-07 1.99D-05. 14 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.26D-11 2.13D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.65D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.517 -8.402 264.282 9.284 -15.135 123.278 638.008 -44.227 531.654 34.191 -51.723 234.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4940.600S Wed Dec 6 03:46:36 2017 -9.91829 -9.91806 -9.91496 -9.91358 -9.90852 -9.90807 -9.90781 -9.90777 -9.90737 -9.90670 -9.90606 -9.90595 -9.90519 -9.90481 -9.90460 -9.90428 -9.90305 -9.90216 -9.90176 -9.90145 -9.90000 -0.80572 -0.77588 -0.77516 -0.74215 -0.69953 -0.68789 -0.67517 -0.67239 -0.67078 -0.63545 -0.62270 -0.56440 -0.55180 -0.54791 -0.54186 -0.52343 -0.51426 -0.49182 -0.47118 -0.45011 -0.43646 -0.41931 -0.41388 -0.40674 -0.39992 -0.39496 -0.39053 -0.38883 -0.37429 -0.37229 -0.36919 -0.36799 -0.34834 -0.34124 -0.32796 -0.32532 -0.31609 -0.31085 -0.30389 -0.30238 -0.29829 -0.29256 -0.28686 -0.26736 -0.23537 -0.22872 -0.22502 -0.22029 -0.21715 -0.17800 -0.07675 -0.04301 -0.03993 -0.03170 -0.03096 -0.01862 0.02500 0.08642 0.09009 0.09614 0.10035 0.10371 0.10890 0.12055 0.12715 0.13001 0.13190 0.13384 0.13841 0.14155 0.14653 0.14860 0.15035 0.15931 0.16313 0.17150 0.18919 0.19615 0.20312 0.20770 0.21208 0.21709 0.22300 0.22541 0.22768 0.23230 0.24333 0.25428 0.26069 0.27376 0.27737 0.27916 0.28183 0.28587 0.29085 0.29657 0.30368 0.30767 0.31308 0.31589 0.32617 0.33911 0.34130 0.34290 0.35173 0.35704 0.36011 0.36221 0.36875 0.37205 0.37415 0.37611 0.38286 0.38533 0.38745 0.39462 0.40010 0.40201 0.41009 0.41280 0.41507 0.42096 0.42268 0.42727 0.43305 0.44617 0.44756 0.45353 0.45898 0.46683 0.47246 0.48430 0.49155 0.50384 0.51528 0.52636 0.53270 0.53649 0.54847 0.55573 0.56980 0.57772 0.59202 0.60290 0.60558 0.62150 0.62437 0.63245 0.63570 0.64152 0.65830 0.66095 0.66605 0.69244 0.69798 0.70621 0.71523 0.73572 0.75050 0.75466 0.78740 0.83718 0.85375 0.88868 0.89300 0.90903 0.92371 0.93198 0.93356 0.94430 0.95520 0.96371 0.96966 0.97814 1.00317 1.01130 1.02141 1.04499 1.05952 1.09935 1.11090 1.11305 1.13673 1.15236 1.16155 1.18272 1.18799 1.21662 1.22828 1.23911 1.25415 1.29784 1.30437 1.32557 1.36312 1.37606 1.45088 1.47935 1.50402 1.51791 22.27288 22.42675 22.42817 22.51198 22.55315 22.55813 22.57388 22.58355 22.59227 22.62002 22.64792 22.66904 22.67848 22.68881 22.69724 22.71645 22.73513 22.77940 22.78454 22.79534 22.83084 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 C 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 H H H -0.700066 0.156700 0.069288 0.291290 0.127297 0.293107 0.297530 -0.429261 -0.391879 -0.241911 -0.245590 -0.374425 -0.379922 -0.392541 -0.421198 -0.252097 -0.239908 -0.225098 -0.236281 -0.251263 -0.247089 0.232619 0.254157 0.242682 0.260292 0.224229 0.224312 0.221171 0.259656 0.255106 0.256647 0.223674 0.227557 0.227242 0.226688 0.228673 0.228610 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 C C C C C C C C C C C C C C C C C C C C C -0.213290 0.156700 0.069288 0.291290 0.127297 0.293107 0.297530 -0.186579 -0.131586 -0.017683 -0.021278 -0.153254 -0.120267 -0.137434 -0.164550 -0.028423 -0.012351 0.002144 -0.009593 -0.022590 -0.018479 0.00000 1.97313460e-01 -8.41088205e-02 2.07069852e-02 3.31516906e+02 -8.40215878e+00 2.64281674e+02 9.28381015e+00 -1.51345196e+01 1.23277568e+02 -7.8698 -2.8839 -0.0007 0.0002 0.0006 2.8970 29.5230 51.2764 57.4636 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 29.4734 51.2726 57.4604 65.6668 81.2271 106.1126 174.8088 190.1387 226.3719 249.6119 271.8519 286.5261 341.1860 371.0576 402.3927 404.2831 422.9065 467.0585 495.6442 524.9115 549.4298 592.8698 603.3689 612.8210 617.0343 651.7628 657.5151 693.2582 697.5522 704.7865 728.1756 758.9503 768.6560 780.3908 807.4977 846.0761 857.5343 868.1850 870.8686 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