Gaussian 09 GINC-KIMIK2131 CBGUSER 000048930 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:18,8,16,17,6,7,10,14,15,4,5,9,11,13,12,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31472.inp" -scrdir="/scratch/" chk=000048930.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048930 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 11 12 12 4 5 9 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 11 31 32 33 34 13 14 15 16 35 17 36 18 37 18 38 39 1.4208 1.3731 1.2266 1.4698 1.4697 1.4627 1.5295 1.0926 1.0979 1.5294 1.098 1.0967 1.5243 1.0975 1.096 1.5246 1.0959 1.0974 1.0969 1.0954 1.5253 1.0978 1.0974 1.5227 1.0976 1.0942 1.0964 1.0964 1.4636 1.3901 1.3903 1.3948 1.0867 1.3949 1.0865 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 10 10 29 9 9 9 11 11 31 1 1 1 10 10 33 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 5 9 9 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 2 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 116.3596 111.1854 110.475 110.4679 111.1527 112.2511 111.0615 104.6992 109.735 107.6974 111.1439 110.8446 109.8249 109.5672 108.0625 107.2803 111.327 109.6191 109.7987 109.4216 109.6293 106.943 111.339 109.7387 109.5617 109.7027 109.4515 106.9447 110.4548 109.4954 110.1092 109.4937 110.0941 107.1295 110.3065 111.2092 109.5229 110.1273 108.3669 107.2144 111.5269 110.7322 112.8777 109.4692 105.6711 106.3005 108.863 109.3466 109.4652 109.972 110.051 109.1278 123.7142 111.2582 125.0276 119.6591 119.6679 120.673 119.6731 121.1701 119.1566 119.6505 121.9303 118.4146 119.9908 120.0162 119.993 120.0068 120.0138 119.9791 120.0057 119.9964 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 12 11 11 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 2 2 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 33 34 2 13 6 19 20 6 19 20 7 21 22 7 21 22 10 29 30 10 29 30 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 31 32 11 31 32 11 31 32 1 33 34 1 33 34 1 33 34 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 179.9989 -59.8352 59.6655 0.0001 -179.9627 -58.9623 -175.8517 63.5166 178.0106 61.1211 -59.5106 58.9545 -63.1518 178.4796 -178.0143 59.8794 -58.4892 -61.4388 61.0521 179.3729 175.1175 -62.3915 55.9292 55.8128 -65.3943 177.4028 177.2298 56.0227 -61.1801 -67.4297 171.3631 54.1603 -55.8052 -177.455 65.4088 67.0398 -54.61 -171.7462 -176.3761 61.9741 -55.1621 -52.3179 68.3371 -174.1241 69.0046 -170.3405 -52.8017 -174.0065 -53.3515 64.1873 52.322 -68.334 174.1372 173.9928 53.3368 -64.192 -68.9562 170.3878 52.8589 -179.1029 -56.9349 62.1069 57.773 179.941 -61.0172 -59.2144 62.9537 -178.0046 179.3637 59.5852 -60.6651 56.4709 -63.3075 176.4422 -57.6313 -177.4097 62.34 -150.042 29.9414 29.9959 -150.0207 179.9872 0.1609 0.0039 -179.8223 -179.9839 0.81 -0.0007 -179.2068 -0.0029 -179.967 179.8268 -0.1373 -0.0036 -179.8213 179.2303 -0.5873 -0.0014 179.9668 179.9628 -0.069 0.0047 -179.9635 179.8224 -0.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9267 LenP2D= 29375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.65D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00273 0.00437 0.00628 0.00652 0.00670 0.01004 0.01130 0.01825 0.01920 0.02115 0.02152 0.02159 0.02159 0.02161 0.02177 0.02187 0.02205 0.02281 0.02321 0.03220 0.03813 0.04086 0.04320 0.04529 0.04620 0.04677 0.04964 0.05058 0.05096 0.05403 0.05601 0.05654 0.05927 0.05959 0.06161 0.06752 0.07935 0.07997 0.08032 0.08157 0.08550 0.09068 0.09182 0.09336 0.09544 0.10994 0.11977 0.12063 0.12469 0.12822 0.13585 0.14945 0.15313 0.15937 0.16000 0.16001 0.16010 0.16079 0.18652 0.20640 0.21249 0.21991 0.22020 0.22237 0.23507 0.23962 0.24751 0.25230 0.26310 0.28125 0.28619 0.29133 0.29369 0.29583 0.29709 0.30518 0.32001 0.33677 0.33899 0.33912 0.33950 0.33968 0.33989 0.34010 0.34046 0.34076 0.34129 0.34142 0.34174 0.34209 0.34329 0.34495 0.34611 0.34928 0.35212 0.35261 0.35261 0.35285 0.35361 0.36127 0.38615 0.40747 0.42493 0.42761 0.46468 0.46526 0.47257 0.48814 0.51052 0.90559 RFO step: Lambda=-1.03064889D-08. 1 2 0.00062027 0.00000039 0.00000017 0.00000001 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.81778 2.64304 2.37579 2.80826 2.81095 2.80391 2.91553 2.08688 2.12448 2.91380 2.12352 2.09074 2.92048 2.09224 2.09219 2.92051 2.09225 2.09228 2.09768 2.09086 2.91975 2.12221 2.09392 2.88946 2.08754 2.08876 2.09067 2.09039 2.81997 2.68198 2.68226 2.66412 2.06941 2.66633 2.06642 2.67533 2.06987 2.67470 2.07009 2.07093 2.02210 1.93579 1.96639 1.95013 1.94180 1.90205 1.93054 1.91228 1.90425 1.87153 1.94010 1.93948 1.88876 1.90153 1.92024 1.87255 1.93381 1.89712 1.90798 1.91189 1.93236 1.87954 1.93319 1.90863 1.89684 1.93252 1.91191 1.87962 1.91866 1.90877 1.93014 1.90884 1.92954 1.86705 1.96851 1.94780 1.87561 1.91163 1.89581 1.86025 1.93920 1.89888 1.93570 1.92168 1.89377 1.87357 1.86424 1.89081 1.89483 1.96282 1.96379 1.88513 2.14019 1.95719 2.18580 2.05879 2.13109 2.09330 2.09512 2.06894 2.11913 2.09103 2.08087 2.11128 2.09433 2.09341 2.09545 2.09755 2.09185 2.09379 2.09504 2.09420 2.09394 3.06592 -1.09890 0.94416 -0.00642 3.13466 -1.03013 -3.14052 1.08933 3.05222 0.94183 -1.11151 1.03255 -1.08843 -3.14012 -3.04079 1.12142 -0.93027 -1.26992 0.89079 2.92433 2.82017 -1.30230 0.73123 0.98775 -1.11397 3.12203 3.09212 0.99041 -1.05678 -1.14698 3.03449 0.98730 -0.99256 -3.12707 1.10862 1.15043 -0.98408 -3.03157 -3.08446 1.06421 -0.98328 -0.93760 1.15838 -3.07310 1.15531 -3.03190 -0.98020 -3.05760 -0.96162 1.09009 0.94053 -1.15540 3.07639 3.06105 0.96511 -1.08628 -1.15165 3.03560 0.98421 -3.10036 -0.98200 1.07492 1.00227 3.12062 -1.10564 -1.02312 1.09524 -3.13103 -3.13136 1.07977 -1.05383 1.04687 -1.02518 3.12440 -0.99891 -3.07097 1.07862 3.13080 -0.01341 -0.01133 3.12765 3.13897 -0.00231 -0.00007 -3.14135 -3.13839 0.00153 0.00054 3.14046 -0.00045 3.14129 3.14082 -0.00062 -0.00050 3.14016 -3.14039 0.00027 0.00050 -3.14059 -3.14125 0.00085 -0.00002 3.14107 -3.14068 0.00041 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00006 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00007 0.00000 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00061 0.00062 0.00063 -0.00008 -0.00006 -0.00004 -0.00010 -0.00009 -0.00009 -0.00016 -0.00014 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00038 -0.00038 -0.00036 -0.00042 -0.00041 -0.00039 0.00005 0.00005 0.00002 0.00011 0.00011 0.00008 0.00010 0.00010 0.00007 0.00002 0.00004 0.00002 0.00004 0.00006 0.00004 0.00002 0.00004 0.00002 -0.00006 -0.00009 -0.00007 -0.00005 -0.00008 -0.00007 -0.00006 -0.00009 -0.00007 0.00003 0.00006 0.00008 0.00002 0.00004 0.00007 0.00002 0.00005 0.00007 -0.00031 -0.00027 -0.00030 -0.00034 -0.00029 -0.00033 -0.00033 -0.00028 -0.00032 0.00027 0.00025 0.00027 0.00022 0.00020 0.00022 0.00025 0.00023 0.00024 0.00009 0.00004 0.00011 0.00007 -0.00005 -0.00008 -0.00001 -0.00004 0.00008 0.00002 0.00004 -0.00002 -0.00001 0.00004 0.00001 0.00006 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00016 0.00001 0.00002 -0.00003 -0.00005 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00006 -0.00005 0.00017 0.00000 -0.00001 -0.00003 0.00008 -0.00002 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00010 0.00004 0.00006 -0.00004 0.00006 -0.00002 0.00000 0.00000 -0.00011 0.00005 0.00005 0.00001 0.00006 0.00009 0.00006 -0.00002 -0.00008 -0.00009 -0.00006 0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00090 0.00087 0.00007 0.00008 0.00000 -0.00010 -0.00005 -0.00023 -0.00033 -0.00028 -0.00004 -0.00003 -0.00001 0.00007 0.00008 0.00010 -0.00066 -0.00075 -0.00071 -0.00083 -0.00092 -0.00088 -0.00001 0.00000 -0.00005 0.00004 0.00004 -0.00001 0.00004 0.00005 0.00000 0.00003 0.00004 0.00000 0.00005 0.00006 0.00002 0.00002 0.00003 -0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00006 0.00005 0.00007 -0.00047 -0.00041 -0.00046 -0.00043 -0.00036 -0.00041 -0.00042 -0.00035 -0.00040 0.00064 0.00052 0.00071 0.00061 0.00048 0.00067 0.00054 0.00041 0.00060 0.00039 0.00043 0.00040 0.00044 0.00002 -0.00003 -0.00002 -0.00007 -0.00003 -0.00009 0.00001 -0.00005 0.00003 0.00007 0.00008 0.00012 0.00000 0.00002 0.00006 0.00008 -0.00002 -0.00001 -0.00006 -0.00005 0.00000 0.00000 -0.00001 -0.00002 2.81762 2.64305 2.37581 2.80823 2.81090 2.80387 2.91551 2.08689 2.12450 2.91383 2.12355 2.09074 2.92049 2.09223 2.09218 2.92050 2.09225 2.09228 2.09768 2.09086 2.91979 2.12222 2.09391 2.88944 2.08752 2.08876 2.09068 2.09042 2.81996 2.68199 2.68227 2.66413 2.06940 2.66632 2.06642 2.67532 2.06988 2.67470 2.07009 2.07093 2.02218 1.93585 1.96634 1.95030 1.94181 1.90204 1.93051 1.91237 1.90423 1.87151 1.94007 1.93951 1.88876 1.90152 1.92027 1.87251 1.93377 1.89715 1.90799 1.91189 1.93234 1.87956 1.93317 1.90865 1.89685 1.93251 1.91190 1.87965 1.91868 1.90878 1.93015 1.90882 1.92952 1.86706 1.96841 1.94785 1.87567 1.91159 1.89587 1.86023 1.93920 1.89889 1.93559 1.92173 1.89381 1.87358 1.86430 1.89089 1.89488 1.96280 1.96371 1.88504 2.14014 1.95724 2.18581 2.05877 2.13112 2.09329 2.09512 2.06890 2.11916 2.09103 2.08082 2.11133 2.09433 2.09340 2.09546 2.09755 2.09185 2.09378 2.09505 2.09420 2.09394 3.06676 -1.09801 0.94503 -0.00635 3.13474 -1.03013 -3.14062 1.08928 3.05199 0.94150 -1.11179 1.03251 -1.08846 -3.14013 -3.04072 1.12150 -0.93017 -1.27057 0.89005 2.92362 2.81934 -1.30322 0.73035 0.98774 -1.11397 3.12198 3.09216 0.99045 -1.05679 -1.14694 3.03454 0.98730 -0.99253 -3.12703 1.10862 1.15048 -0.98402 -3.03155 -3.08444 1.06424 -0.98329 -0.93764 1.15833 -3.07313 1.15527 -3.03194 -0.98021 -3.05762 -0.96164 1.09008 0.94058 -1.15537 3.07644 3.06110 0.96515 -1.08623 -1.15159 3.03565 0.98427 -3.10083 -0.98241 1.07446 1.00184 3.12026 -1.10606 -1.02354 1.09488 -3.13144 -3.13071 1.08029 -1.05312 1.04748 -1.02470 3.12507 -0.99838 -3.07056 1.07921 3.13118 -0.01298 -0.01093 3.12809 3.13899 -0.00234 -0.00009 -3.14142 -3.13842 0.00144 0.00055 3.14041 -0.00043 3.14136 3.14090 -0.00050 -0.00050 3.14018 -3.14032 0.00035 0.00048 -3.14060 -3.14130 0.00080 -0.00002 3.14107 -3.14069 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002647 0.000620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.945886e-08 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 11 12 12 4 5 9 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 11 31 32 33 34 13 14 15 16 35 17 36 18 37 18 38 39 1.4911 1.3986 1.2572 1.4861 1.4875 1.4838 1.5428 1.1043 1.1242 1.5419 1.1237 1.1064 1.5455 1.1072 1.1071 1.5455 1.1072 1.1072 1.11 1.1064 1.5451 1.123 1.1081 1.529 1.1047 1.1053 1.1063 1.1062 1.4923 1.4192 1.4194 1.4098 1.0951 1.411 1.0935 1.4157 1.0953 1.4154 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 11 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 10 10 29 9 9 9 11 11 31 1 1 1 10 10 33 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 5 9 9 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 2 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 115.8575 110.9128 112.6661 111.7343 111.2572 108.9792 110.612 109.5658 109.1057 107.2309 111.1595 111.1238 108.2178 108.9498 110.0217 107.2893 110.7993 108.6969 109.3191 109.5433 110.7159 107.69 110.7634 109.3565 108.6811 110.7253 109.5446 107.6943 109.9312 109.3646 110.5888 109.3685 110.5546 106.974 112.7871 111.601 107.4646 109.5281 108.6221 106.5847 111.1081 108.7981 110.9073 110.1039 108.5048 107.3476 106.8133 108.3354 108.5656 112.4615 112.5168 108.0099 122.624 112.1387 125.2372 117.9601 122.1027 119.9371 120.0416 118.5414 121.417 119.8073 119.2249 120.9677 119.9961 119.9433 120.0606 120.1806 119.8541 119.9652 120.0372 119.9888 119.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 12 11 11 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 2 2 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 33 34 2 13 6 19 20 6 19 20 7 21 22 7 21 22 10 29 30 10 29 30 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 31 32 11 31 32 11 31 32 1 33 34 1 33 34 1 33 34 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 175.6643 -62.9624 54.0965 -0.3676 179.6028 -59.022 -179.9386 62.4139 174.8795 53.9629 -63.6846 59.1606 -62.3625 -179.9159 -174.2244 64.2526 -53.3008 -72.7609 51.0387 167.5518 161.584 -74.6163 41.8967 56.5938 -63.8256 178.8791 177.1655 56.7462 -60.5491 -65.7171 173.8635 56.5682 -56.8694 -179.1682 63.5193 65.915 -56.3837 -173.6963 -176.7266 60.9746 -56.3379 -53.7203 66.3704 -176.0756 66.1942 -173.7151 -56.1611 -175.1873 -55.0966 62.4574 53.8885 -66.1998 176.2641 175.385 55.2967 -62.2394 -65.9846 173.927 56.3909 -177.6375 -56.2645 61.5882 57.4256 178.7986 -63.3487 -58.6207 62.7524 -179.395 -179.4135 61.8665 -60.3798 59.9814 -58.7386 179.0151 -57.2336 -175.9535 61.8001 179.3813 -0.7682 -0.6492 179.2013 179.85 -0.1322 -0.0038 -179.986 -179.8165 0.0875 0.0311 179.9351 -0.0259 179.9828 179.9557 -0.0355 -0.0287 179.9178 -179.9309 0.0156 0.0284 -179.9427 -179.9803 0.0486 -0.001 179.9701 -179.9475 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,8,16,17,6,7,10,14,15,4,5,9,11,13,12,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293385 0.000000 4.847415 6.485882 0.000000 5.108042 6.920427 1.469769 0.000000 6.118280 7.505244 1.469728 2.425206 0.000000 6.466715 8.388686 2.474274 1.529508 2.900678 0.000000 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10.482252 3.947880 3.506567 3.505165 2.194369 2.193948 1.106437 5.399430 6.317926 7.758908 10.021376 10.970866 12.342607 10.691947 13.344592 11.838389 13.115763 4.343776 3.845725 3.841928 4.349117 2.504088 2.562091 2.560342 2.505046 1.781435 0.000000 4.121903 5.153971 2.165552 2.696346 2.868240 4.171410 4.287559 4.639371 1.123024 2.192813 2.763272 5.111186 6.427871 7.574485 6.791702 8.835882 8.176622 9.102033 2.925150 2.531530 2.730490 3.184647 4.689818 4.810567 4.985680 4.795290 4.624243 5.733266 0.000000 4.112805 5.217122 2.101472 3.396406 2.540774 4.598559 3.985090 4.860177 1.108053 2.169883 2.752774 5.140347 6.444846 7.615309 6.773058 8.866988 8.156871 9.106324 3.718011 3.696113 2.899461 2.234641 4.803257 5.508681 4.614836 4.186036 5.132778 5.861529 1.788668 0.000000 2.666045 4.680825 2.739543 3.509066 3.999939 4.578944 4.974363 5.475315 2.169682 1.104676 2.172424 4.010548 4.907232 6.267433 4.794214 7.298720 6.083450 7.221800 3.132000 4.258282 4.693617 4.006157 4.341533 5.342731 5.920826 4.772194 6.048648 6.317676 3.099868 2.505013 0.000000 2.618785 4.577203 2.813265 2.859539 4.250931 4.169642 5.252423 5.311743 2.197238 1.105324 2.152325 3.923660 4.826135 6.165030 4.751526 7.203971 6.041524 7.152870 2.132639 3.331495 4.634213 4.636451 4.223804 4.637031 6.251474 5.338411 5.661741 6.227437 2.562177 3.097816 1.780503 0.000000 2.117844 2.744471 4.200292 5.124059 5.074031 6.496151 6.453030 7.149328 2.832663 2.203302 1.106333 2.735601 4.103070 5.137797 4.733884 6.435109 6.118070 6.851881 4.893719 5.420924 5.378596 4.787786 6.547970 7.240518 7.175422 6.499575 7.445100 8.141288 3.157619 2.593620 2.540908 3.095743 0.000000 2.120703 2.622688 4.216920 4.672527 5.233239 6.185139 6.631344 6.987067 2.821584 2.203874 1.106187 2.674783 4.071779 5.076454 4.752792 6.391253 6.137966 6.842672 4.303654 4.689121 5.278356 5.287684 6.448878 6.708629 7.408183 6.894612 7.090953 8.035471 2.586251 3.138235 3.111271 2.537035 1.790078 0.000000 4.039184 2.547946 8.872688 9.303671 10.004231 10.686764 11.319471 11.712196 7.570187 6.385718 5.039797 2.666009 2.167628 1.095082 3.439719 2.190026 3.923840 3.449035 8.620506 9.496566 10.219055 9.866582 10.661273 11.120248 12.151871 11.321572 11.965658 12.675813 7.587300 7.651560 6.641687 6.523155 5.112047 5.017468 0.000000 2.410149 4.019471 6.445778 6.644218 7.842298 7.665766 8.754793 8.929879 5.692695 4.148576 3.815348 2.763742 2.173940 3.443041 1.093504 3.926790 2.185032 3.446858 5.752356 7.230116 8.394598 7.924313 7.327657 8.040180 9.769445 8.507762 9.457627 9.688584 6.157499 6.111599 3.936683 3.932554 4.384427 4.437264 4.331827 0.000000 5.826308 4.962860 10.768317 11.075082 12.019989 12.331602 13.211663 13.505855 9.608237 8.247101 7.110937 4.669135 3.443178 2.174581 3.928713 1.095330 3.444934 2.181180 10.249762 11.376285 12.342435 11.930474 12.166925 12.677475 14.122766 13.096055 13.853364 14.389027 9.733658 9.777839 8.324241 8.218533 7.285278 7.226702 2.527387 5.022116 0.000000 4.829512 5.853089 8.859550 8.941058 10.275110 9.811445 11.076349 11.161560 8.196693 6.651902 6.291323 4.719165 3.441660 3.924472 2.174768 3.444444 1.095444 2.179949 7.972157 9.550778 10.865800 10.366961 9.364629 10.066426 12.117192 10.738847 11.738651 11.823688 8.653132 8.613103 6.361001 6.344549 6.784605 6.827540 5.019275 2.518963 4.349433 0.000000 6.112842 6.201889 10.753902 10.915724 12.124619 11.952908 13.098695 13.261109 9.853534 8.343401 7.585994 5.415494 3.923975 3.439376 3.441723 2.180871 2.180412 1.095890 9.975082 11.390302 12.606814 12.131824 11.611530 12.219990 14.098318 12.838619 13.746574 14.011849 10.160596 10.161620 8.205283 8.140064 7.931877 7.927276 4.357589 4.353161 2.512151 2.510051 0.000000 1.2309437 0.1134995 0.1065083 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 210 210 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9166 LenP2D= 28890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.05D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.961352896450 -788.087784862739 -0.126431966290 -788.194620670159 -0.106835807420 -787.366442856235 0.828177813924 -788.249186739603 -0.882743883367 -788.327243751206 -0.078057011603 -788.331449950055 -0.004206198849 -788.331975071023 -0.000525120968 -788.332048838989 -0.000073767966 -788.332056651062 -0.000007812073 -788.332176751283 -0.000120100220 -788.332176973567 -0.000000222284 -788.332177011200 -0.000000037633 -788.332177219470 -0.000000208270 -788.332177252998 -0.000000033527 -788.332177253578 -0.000000000580 -788.332177253653 -0.000000000075 -788.332177253656 -0.000000000003 -788.332177254 18 7.855398121520e+02 -4.311877999346e+03 1.500286568603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 4160749568 MDV= 3854212100 LenX= 3854212100 LenY= 3854162375 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.63823766e-01 -7.24257303e-01 5.38688735e-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 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008422046 -0.025206149 -0.005991463 0.000335019 0.043541678 0.009717613 -0.001862666 -0.001348072 -0.004668949 0.007835565 -0.015373473 -0.009034812 0.006192755 -0.004601890 -0.010838848 0.004143207 -0.001366434 0.001424549 0.003205150 0.001771279 -0.001238073 0.003512284 -0.002271024 -0.000220510 -0.009022169 -0.007012844 -0.009977358 -0.015544565 0.000038431 0.001503738 0.028616029 0.014814603 -0.000225449 -0.006921181 -0.019973953 -0.004731047 0.011025035 0.002773448 0.000180667 -0.013582566 0.011913200 -0.003530374 0.003882720 -0.020184558 0.003483713 -0.009061782 0.005564406 -0.003317106 0.001519052 -0.010388204 0.002673853 -0.010332334 -0.008371422 -0.002045927 -0.009230647 0.002861961 -0.001188413 0.001679783 0.004823139 0.014823447 0.003340626 0.005847509 0.014096190 -0.004493285 0.005273524 -0.003367322 -0.002747526 -0.001035720 -0.005832551 -0.001449323 -0.005574798 0.005290711 0.005646181 0.005403650 -0.000040155 -0.002504521 -0.001146237 -0.005932439 0.002233287 0.002167201 0.007740567 0.006192522 -0.004166973 -0.001293048 0.000154642 0.006164702 0.014673331 0.002214166 0.005181761 -0.004459037 0.002212811 -0.000190651 -0.005476779 0.003456624 -0.005206584 0.004439192 -0.001503058 0.008413414 -0.001514505 -0.000090126 0.006095692 0.005823867 0.003035327 0.006046678 0.000745415 0.006280554 0.002373471 0.000082577 -0.005334582 0.002553251 -0.002057275 0.000666523 -0.006142004 0.001269209 -0.005277487 -0.004062008 -0.000987197 0.043541678 0.008481264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.350414733614 -788.350508579183 -0.000093845569 -788.350508721842 -0.000000142659 -788.350623815556 -0.000115093714 -788.350623625900 0.000000189656 -788.350623986056 -0.000000360156 -788.350624210668 -0.000000224612 -788.350624236990 -0.000000026322 -788.350624237931 -0.000000000941 -788.350624238013 -0.000000000081 -788.350624238021 -0.000000000008 -788.350624238 11 7.843128017780e+02 -4.264625515064e+03 1.477503620606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 4160749568 MDV= 3854212100 LenX= 3854212100 LenY= 3854162375 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85927 0.94926 0.90421 0.97444 1.18763 1.25409 0.16666 0.39734 0.45952 1.13253 0.85916 0.97476 0.86028 1.30812 1.04600 1.02150 0.45380 0.22626 0.37520 1.15942 0.83084 0.83120 0.76975 0.90468 0.98875 1.10982 0.06262 0.15420 0.25879 1.17434 0.81420 0.73103 0.62951 0.92220 0.86742 0.83731 0.13537 0.11300 0.13113 1.17436 0.81420 0.73190 0.62478 0.82361 0.87284 0.92542 0.06053 0.13451 0.20550 1.17429 0.81423 0.72387 0.62467 0.85761 0.88208 0.91955 0.06050 0.15111 0.19050 1.17429 0.81423 0.72394 0.62365 0.88720 0.88110 0.89085 0.11937 0.11792 0.15874 1.17431 0.81428 0.72428 0.61283 0.88100 0.88553 0.88677 0.14562 0.13579 0.13753 1.17435 0.81420 0.73123 0.62653 0.82505 0.86582 0.93429 0.02734 0.12409 0.20628 1.17426 0.81418 0.72538 0.61561 0.85055 0.88538 0.93897 0.05845 0.13456 0.21520 1.17443 0.81415 0.74643 0.62206 0.73325 0.87043 0.97370 0.01719 0.10256 0.20835 1.17461 0.81387 0.80533 0.22894 0.84821 0.86303 0.73921 0.07539 0.08905 0.16742 1.17435 0.81390 0.75401 0.47040 0.89989 0.90528 0.80498 -0.09198 -0.15163 0.20543 1.17441 0.81402 0.75586 0.55775 0.91051 0.94484 0.74738 0.03280 0.18405 0.21927 1.17441 0.81400 0.75535 0.56491 0.95549 0.90082 0.74638 0.14742 0.06452 0.21489 1.17441 0.81416 0.75575 0.52253 0.93805 0.90352 0.76465 0.12743 -0.00771 0.22875 1.17441 0.81415 0.75566 0.51939 0.91033 0.92868 0.76663 -0.05378 0.16255 0.24028 1.17445 0.81415 0.75968 0.52501 0.93235 0.91062 0.74953 0.09066 0.04405 0.22255 0.51925 0.27309 0.50978 0.32266 0.51027 0.32292 0.51755 0.27083 0.51207 0.28199 0.51389 0.29401 0.51384 0.29413 0.51209 0.28287 0.51303 0.29810 0.51559 0.27029 0.51063 0.31628 0.51585 0.28131 0.51038 0.26008 0.51377 0.27057 0.51305 0.26303 0.51198 0.26199 0.51047 0.21960 0.51196 0.21748 0.51535 0.25164 0.51543 0.25365 0.51545 0.25258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284829 -0.257621 -0.070062 -0.355520 -0.367629 -0.398412 -0.391283 -0.397933 -0.329174 -0.412526 -0.262535 0.194935 0.215375 -0.340895 -0.338188 -0.221548 -0.218300 -0.223066 0.207658 0.167559 0.166813 0.211613 0.205936 0.192106 0.192032 0.205039 0.188869 0.214112 0.173094 0.202831 0.229533 0.215663 0.223923 0.226029 0.269935 0.270562 0.233011 0.230918 0.231975 0.00000 3.85391705e-01 -6.59010142e-01 1.86010028e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9796 -1.6750 0.0473 1.9410 -89.9404 -108.9163 -110.7248 9.8728 3.2888 -0.8227 13.2535 -5.7225 -7.5310 9.8728 3.2888 -0.8227 -149.6824 -22.8868 4.5995 -16.4803 -22.1082 2.4378 -3.6613 5.6249 -10.4632 -10.1130 -10799.2653 -1077.0986 -307.2189 148.3565 -82.1352 126.9847 -13.5156 -86.4441 -17.3118 -2089.7050 -2143.6327 -223.4246 30.3727 2.2109 3.6848 0 -788.3506242 7.55E-9 1.168E-5 9.8536174,-4.2545347,-5.5990827,7.3401641,2.445111,-0.6116612 C01 [X(C15H21N1O2)] 0.3853917 -0.6590101 0.018601 @ 0.000045374 0.000020927 0.000015180 0.000006809 0.000016680 -0.000015434 0.000004733 0.000000380 0.000007912 -0.000005005 0.000004401 -0.000003480 -0.000004543 -0.000016632 -0.000009140 -0.000008216 -0.000000821 0.000018166 0.000008936 -0.000014988 0.000006152 -0.000005828 -0.000000171 0.000011940 0.000010892 -0.000006990 -0.000008214 -0.000004046 0.000001514 -0.000005909 -0.000030157 -0.000031483 -0.000026516 -0.000033736 -0.000013592 -0.000030518 0.000017339 0.000013555 -0.000003439 -0.000015009 0.000006984 -0.000015999 -0.000007830 -0.000016740 0.000004962 0.000003205 0.000003084 -0.000005794 0.000000722 0.000005193 0.000007942 0.000001713 0.000002276 0.000003531 -0.000004793 0.000010078 0.000014224 -0.000000535 0.000013232 0.000005716 0.000000471 0.000005351 -0.000006804 0.000001149 -0.000009018 -0.000006365 -0.000000242 -0.000005094 0.000021212 -0.000001153 0.000009232 0.000019616 0.000001143 -0.000013813 0.000002415 0.000002329 -0.000017400 0.000008884 -0.000002034 0.000006104 0.000007682 -0.000000991 -0.000002133 0.000016863 -0.000004927 0.000008794 -0.000007047 0.000003479 -0.000007517 -0.000008705 0.000001431 -0.000005475 0.000001420 0.000003533 0.000004868 0.000002539 0.000003591 0.000002303 -0.000011085 0.000007869 0.000011231 -0.000011890 0.000007815 0.000005557 -0.000017135 0.000000095 0.000003264 0.000007633 -0.000000743 0.000006883 -0.000013844 -0.000002436 -0.000001877 0.000016768 -0.000000406 0.000001854 0.000006563 226.16599999999988 AuxInfo=1/0/N:18,8,16,17,6,7,10,14,15,4,5,9,11,13,12,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000048930 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,8,16,17,6,7,10,14,15,4,5,9,11,13,12,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-629.inp" -scrdir="/scratch/" chk=000048930-Freq.chk nprocshared=8 mem=31GB #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 000048930 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000184 0.000037 0.073763 0.027682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.636974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.4584790005 222 516 222 67 67 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,8,16,17,6,7,10,14,15,4,5,9,11,13,12,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330825 0.000000 4.947592 6.589703 0.000000 5.403368 7.147248 1.486069 0.000000 6.203250 7.606039 1.487489 2.449305 0.000000 6.720090 8.600900 2.500246 1.542833 2.929033 0.000000 7.396982 8.996211 2.499188 2.928534 1.541916 2.530866 0.000000 7.754661 9.469913 2.953147 2.542068 2.540777 1.545451 1.545467 0.000000 3.816242 5.196282 1.483766 2.471716 2.459424 3.835821 3.825887 4.363414 0.000000 2.424937 4.234519 2.522820 3.130500 3.821779 4.463717 4.986694 5.365652 1.545067 0.000000 1.491106 2.741408 3.864758 4.506779 4.969171 5.927247 6.295403 6.762705 2.535107 1.529036 0.000000 1.398638 1.257212 6.224861 6.692153 7.401818 8.060837 8.675854 9.066769 4.971892 3.724119 2.449229 0.000000 2.399191 2.443829 7.329764 7.681717 8.600702 8.947168 9.770464 10.079878 6.209987 4.811092 3.773518 1.492263 0.000000 3.702118 2.891979 8.645766 9.010756 9.869958 10.315895 11.096110 11.428626 7.449190 6.123793 4.940845 2.495408 1.419241 0.000000 2.775271 3.715051 7.318638 7.552360 8.684042 8.652461 9.684825 9.895085 6.424469 4.905303 4.265832 2.548094 1.419388 2.457545 0.000000 4.849664 4.300910 9.769676 10.062311 11.050171 11.288606 12.203177 12.479426 8.658610 7.255928 6.199029 3.797724 2.450534 1.409793 2.833384 0.000000 4.186207 4.890830 8.620332 8.783637 10.007881 9.795634 10.938974 11.095720 7.796745 6.264083 5.676783 3.831746 2.448775 2.829031 1.410961 2.452276 0.000000 5.043882 5.127253 9.760057 9.962972 11.113757 11.055960 12.133705 12.329925 8.811943 7.317049 6.508034 4.319669 2.828085 2.446922 2.449918 1.415723 1.415391 0.000000 4.749705 6.637161 2.120238 1.104331 3.401410 2.177395 3.927795 3.497390 2.669225 2.743192 4.104636 6.048516 6.903963 8.246309 6.673434 9.223532 7.852440 9.051491 0.000000 5.793231 7.275993 2.156055 1.124228 2.739595 2.186245 3.351810 2.828960 2.779346 3.631678 4.783270 6.968991 8.043713 9.300522 8.055389 10.407416 9.314427 10.415311 1.794148 0.000000 6.582608 7.752978 2.163368 2.747051 1.123721 3.354505 2.183024 2.826650 2.775990 4.273051 5.246382 7.687788 8.967799 10.175982 9.173867 11.410893 10.529455 11.571959 3.748205 2.556861 0.000000 6.195729 7.450481 2.113217 3.396587 1.106373 3.928626 2.183965 3.501754 2.636413 3.962540 4.925448 7.322322 8.556578 9.781953 8.715951 10.986971 10.052057 11.109933 4.218116 3.737069 1.796049 0.000000 6.645829 8.690440 2.770064 2.168246 3.348069 1.107163 2.818215 2.181512 4.113297 4.488274 6.012233 8.030952 8.800593 10.203398 8.366572 11.098131 9.441196 10.756921 2.475423 3.094705 4.046141 4.164309 0.000000 7.246412 9.129092 3.448957 2.176300 3.924650 1.107137 3.500385 2.196513 4.639592 5.138018 6.553730 8.557075 9.368370 10.719888 9.018751 11.639457 10.098434 11.359632 2.509748 2.486403 4.161014 4.970183 1.787880 0.000000 8.305555 9.764789 3.448959 3.925934 2.176006 3.500609 1.107173 2.196673 4.627257 5.909571 7.121877 9.537918 10.692099 11.987817 10.674501 13.133688 11.950123 13.118240 4.970562 4.160719 2.482263 2.520219 3.841120 4.357279 0.000000 7.357397 9.096796 2.765631 3.343523 2.167253 2.816449 1.107185 2.181559 4.100143 5.028847 6.388929 8.673204 9.671393 11.024678 9.475151 12.066721 10.673100 11.909179 4.160193 4.040623 3.091909 2.479751 2.651871 3.840444 1.787975 0.000000 8.119649 9.663212 3.386422 2.832742 2.830108 2.181347 2.181411 1.110044 4.613337 5.749729 7.036078 9.366734 10.452316 11.756043 10.372760 12.856528 11.608516 12.791050 3.837218 2.661539 2.657594 3.841217 3.094140 2.498349 2.499832 3.094359 0.000000 8.680213 10.482252 3.947880 3.506567 3.505166 2.194369 2.193948 1.106437 5.399429 6.317927 7.758907 10.021376 10.970866 12.342607 10.691947 13.344592 11.838389 13.115763 4.343776 3.845725 3.841928 4.349117 2.504088 2.562092 2.560342 2.505046 1.781435 0.000000 4.121902 5.153971 2.165552 2.696347 2.868240 4.171410 4.287559 4.639371 1.123025 2.192813 2.763271 5.111187 6.427871 7.574485 6.791701 8.835882 8.176622 9.102033 2.925150 2.531531 2.730490 3.184647 4.689818 4.810567 4.985680 4.795290 4.624244 5.733266 0.000000 4.112804 5.217122 2.101471 3.396406 2.540773 4.598558 3.985089 4.860176 1.108053 2.169884 2.752774 5.140348 6.444846 7.615309 6.773058 8.866989 8.156871 9.106324 3.718011 3.696112 2.899461 2.234640 4.803256 5.508680 4.614836 4.186036 5.132778 5.861529 1.788667 0.000000 2.666045 4.680825 2.739542 3.509066 3.999939 4.578944 4.974362 5.475315 2.169681 1.104676 2.172424 4.010548 4.907232 6.267433 4.794214 7.298720 6.083450 7.221800 3.131999 4.258281 4.693617 4.006156 4.341533 5.342730 5.920826 4.772194 6.048648 6.317675 3.099867 2.505013 0.000000 2.618785 4.577203 2.813264 2.859538 4.250931 4.169642 5.252423 5.311742 2.197237 1.105323 2.152325 3.923661 4.826135 6.165030 4.751526 7.203971 6.041524 7.152871 2.132639 3.331495 4.634213 4.636451 4.223804 4.637031 6.251474 5.338411 5.661741 6.227436 2.562177 3.097815 1.780502 0.000000 2.117844 2.744470 4.200291 5.124060 5.074031 6.496151 6.453030 7.149328 2.832663 2.203302 1.106333 2.735601 4.103070 5.137797 4.733884 6.435109 6.118071 6.851881 4.893720 5.420924 5.378597 4.787786 6.547970 7.240518 7.175423 6.499575 7.445101 8.141288 3.157618 2.593621 2.540908 3.095744 0.000000 2.120704 2.622688 4.216919 4.672527 5.233239 6.185139 6.631344 6.987066 2.821584 2.203873 1.106187 2.674783 4.071780 5.076454 4.752791 6.391254 6.137966 6.842672 4.303655 4.689121 5.278356 5.287684 6.448878 6.708628 7.408183 6.894612 7.090954 8.035471 2.586250 3.138235 3.111271 2.537036 1.790078 0.000000 4.039184 2.547947 8.872688 9.303671 10.004231 10.686764 11.319472 11.712196 7.570187 6.385718 5.039797 2.666009 2.167628 1.095082 3.439718 2.190026 3.923840 3.449034 8.620507 9.496566 10.219056 9.866582 10.661273 11.120248 12.151871 11.321573 11.965659 12.675813 7.587300 7.651560 6.641687 6.523155 5.112047 5.017468 0.000000 2.410149 4.019471 6.445777 6.644218 7.842297 7.665766 8.754793 8.929878 5.692694 4.148576 3.815348 2.763741 2.173940 3.443041 1.093504 3.926790 2.185032 3.446858 5.752356 7.230115 8.394598 7.924312 7.327656 8.040179 9.769445 8.507762 9.457627 9.688583 6.157499 6.111599 3.936683 3.932554 4.384427 4.437265 4.331827 0.000000 5.826308 4.962859 10.768317 11.075081 12.019989 12.331601 13.211663 13.505855 9.608236 8.247101 7.110937 4.669134 3.443177 2.174581 3.928713 1.095329 3.444933 2.181179 10.249762 11.376284 12.342435 11.930473 12.166925 12.677474 14.122766 13.096055 13.853364 14.389027 9.733658 9.777839 8.324241 8.218533 7.285278 7.226703 2.527386 5.022116 0.000000 4.829513 5.853090 8.859550 8.941058 10.275110 9.811445 11.076349 11.161560 8.196693 6.651902 6.291324 4.719166 3.441660 3.924472 2.174769 3.444444 1.095445 2.179950 7.972158 9.550778 10.865801 10.366961 9.364629 10.066426 12.117193 10.738847 11.738652 11.823688 8.653132 8.613103 6.361002 6.344550 6.784606 6.827541 5.019275 2.518964 4.349433 0.000000 6.112843 6.201889 10.753902 10.915724 12.124619 11.952909 13.098695 13.261109 9.853534 8.343401 7.585995 5.415494 3.923975 3.439376 3.441724 2.180871 2.180412 1.095890 9.975082 11.390302 12.606814 12.131823 11.611531 12.219990 14.098319 12.838620 13.746575 14.011850 10.160596 10.161621 8.205284 8.140064 7.931878 7.927277 4.357589 4.353162 2.512151 2.510051 0.000000 C15H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,8,16,17,6,7,10,14,15,4,5,9,11,13,12,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,15.3,17.1/rA:39OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s12;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2309438 0.1134995 0.1065083 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= 11325 NPrTT= 57057 LenC2= 9166 LenP2D= 28890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.05D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.002426272662 -788.115833843960 -0.113407571297 -788.182282517118 -0.066448673158 -787.580082980088 0.602199537030 -788.296227589605 -0.716144609517 -788.332782506652 -0.036554917047 -788.349920730518 -0.017138223867 -788.350511261736 -0.000590531218 -788.350568239853 -0.000056978117 -788.350582471535 -0.000014231682 -788.350643747813 -0.000061276279 -788.350643954252 -0.000000206439 -788.350643929765 0.000000024487 -788.350644107429 -0.000000177664 -788.350644134842 -0.000000027414 -788.350644135530 -0.000000000688 -788.350644135583 -0.000000000052 -788.350644135602 -0.000000000020 -788.350644136 18 7.843127039455e+02 -4.264625463291e+03 1.477503636209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082513. IVT= 169960 IEndB= 169960 NGot= 4160749568 MDV= 3854211728 LenX= 3854211728 LenY= 3854162003 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924047. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.11D+02 8.61D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.31D+02 3.23D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.55D-01 9.75D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.59D-04 1.24D-03. 62 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.45D-08 1.69D-05. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.10D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 8.40D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.415 9.133 172.128 3.888 -7.550 111.158 350.766 13.155 340.951 7.886 -31.955 187.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1697.200S 2017-05-12T17:57:18.000+02:00 -18.80217 -18.75501 -13.98530 -10.02490 -9.95300 -9.92759 -9.92179 -9.91935 -9.91652 -9.91586 -9.91574 -9.91536 -9.91391 -9.91303 -9.89722 -9.88895 -9.88816 -9.88796 -1.00255 -0.92459 -0.83848 -0.78734 -0.72923 -0.70944 -0.69172 -0.68379 -0.67528 -0.62888 -0.58312 -0.56135 -0.55630 -0.54977 -0.52549 -0.50925 -0.48731 -0.47819 -0.44124 -0.43940 -0.43604 -0.41210 -0.40778 -0.40002 -0.39643 -0.39115 -0.38753 -0.38181 -0.37576 -0.36739 -0.36324 -0.34677 -0.33662 -0.33378 -0.32494 -0.31909 -0.31573 -0.31019 -0.29892 -0.29609 -0.29529 -0.27827 -0.26946 -0.26662 -0.25396 -0.23591 -0.23523 -0.22503 -0.16231 -0.08467 -0.04553 0.00421 0.04922 0.08017 0.08103 0.09515 0.09921 0.10400 0.10534 0.10817 0.11406 0.12568 0.12596 0.13220 0.13256 0.13853 0.14632 0.15263 0.15733 0.16172 0.16572 0.17438 0.18090 0.18425 0.19005 0.19610 0.20004 0.20184 0.20351 0.20521 0.20718 0.20933 0.21684 0.22467 0.23733 0.24195 0.24610 0.24982 0.25367 0.26349 0.27078 0.27528 0.28140 0.28260 0.29172 0.29734 0.30319 0.31629 0.32336 0.32847 0.33865 0.34678 0.34801 0.35343 0.35974 0.36178 0.36914 0.37141 0.37248 0.38256 0.38597 0.38940 0.39556 0.40446 0.40834 0.42340 0.43069 0.43621 0.44981 0.45323 0.46625 0.46827 0.48022 0.48226 0.49023 0.49692 0.50389 0.52651 0.53081 0.54516 0.55612 0.58742 0.60481 0.61987 0.62925 0.65630 0.65931 0.70259 0.70757 0.72797 0.76315 0.77474 0.83188 0.84027 0.84418 0.84854 0.85427 0.88384 0.88971 0.90086 0.91125 0.93752 0.94308 0.95516 0.96167 0.98538 0.99985 1.00223 1.01836 1.01948 1.03837 1.04479 1.05747 1.09095 1.09998 1.10943 1.11833 1.12622 1.14086 1.15566 1.16838 1.17847 1.19881 1.21779 1.23195 1.24692 1.26745 1.27596 1.31884 1.38425 1.42454 1.46742 1.48110 1.58784 1.67606 1.76938 22.27509 22.47446 22.47998 22.51859 22.54639 22.57993 22.58668 22.59089 22.62103 22.65552 22.66557 22.67297 22.67420 22.67627 22.76647 31.55941 41.51963 41.55996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284834 -0.257620 -0.070188 -0.355474 -0.367707 -0.398257 -0.391193 -0.398043 -0.329045 -0.412554 -0.262561 0.194933 0.215350 -0.340878 -0.338174 -0.221572 -0.218276 -0.223057 0.207645 0.167582 0.166837 0.211626 0.205891 0.192074 0.192033 0.205035 0.188898 0.214107 0.173068 0.202795 0.229538 0.215662 0.223924 0.226037 0.269929 0.270579 0.233020 0.230905 0.231963 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 O O N C C C C C C C C C C C C C C C -0.284834 -0.257620 -0.070188 0.019754 0.010755 -0.000291 0.005874 0.004963 0.046818 0.032646 0.187400 0.194933 0.215350 -0.070949 -0.067595 0.011447 0.012629 0.008906 0.00000 -3.91827275e-01 6.54094690e-01 4.26414121e-02 2.41415128e+02 9.13341811e+00 1.72128067e+02 3.88827854e+00 -7.54976894e+00 1.11158044e+02 0.0001 0.0006 0.0007 1.1499 5.1827 6.2002 21.7379 29.8762 35.4036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5762 25.8834 35.1779 48.9339 68.4313 77.3597 102.4244 133.4407 160.9726 174.2938 204.6493 233.8113 251.4003 302.4645 317.1186 363.3946 384.3703 403.8297 422.8559 442.6278 448.5342 470.4868 501.0797 569.0344 614.3115 662.2119 680.5639 702.2039 754.5778 762.9249 795.4948 802.3761 804.3263 848.2843 856.5208 864.7184 865.6459 911.1989 918.1838 954.7131 958.7176 990.3791 994.1143 996.2353 1008.1534 1021.2858 1042.8645 1053.7362 1060.2986 1070.2257 1085.2761 1091.9165 1106.4077 1123.2458 1128.1837 1153.9799 1157.7404 1173.5313 1179.8701 1181.7605 1231.5174 1242.6191 1258.8625 1263.7355 1268.3947 1281.4791 1287.4517 1302.9464 1314.8870 1331.2412 1342.3427 1345.5620 1351.6360 1366.5738 1375.4820 1389.7651 1397.1381 1438.1412 1451.7478 1460.9732 1462.0605 1466.3726 1470.9662 1473.5686 1477.8614 1481.1041 1488.8435 1584.2751 1611.3619 1619.6691 2812.0449 2817.7038 2835.7927 2967.8343 2985.8813 2986.6524 2995.4433 3001.2778 3011.4381 3022.1904 3033.5917 3042.3494 3046.3524 3051.3722 3055.5928 3083.3698 3129.3925 3142.1740 3154.6061 3166.7367 3178.4120 4.3026 3.2068 4.5578 2.9366 2.4880 4.5820 3.9478 3.4604 4.5607 3.1990 4.0295 2.1033 2.9752 2.2999 3.6441 5.3024 1.8457 2.8290 3.7573 3.6663 3.0013 2.9662 4.3350 2.0011 6.4393 6.7107 5.0046 1.5894 3.4019 1.1201 2.1897 4.0998 1.8013 1.6017 2.0368 1.3308 1.2815 2.1923 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