Gaussian 09 GINC-KIMIK2034 CBGUSER 000178660 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18009999999987 0 1 AuxInfo=1/0/N:6,7,8,12,13,16,9,10,18,15,11,14,5,17,19,20,4,1,2,3/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38OOO1CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s11;s14;s14;s15;s16;s1s17s18;s2s3s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22943.inp" -scrdir="/scratch/" chk=000178660.chk nprocshared=4 mem=7GB #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 000178660 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 37 20 38 20 5 6 7 8 9 10 21 22 23 24 25 26 27 28 29 12 30 13 31 12 13 14 32 33 15 16 17 34 18 35 19 20 19 36 1.3627 0.9726 1.3605 0.9809 1.2342 1.5377 1.544 1.5441 1.5456 1.3722 1.3723 1.0964 1.0953 1.0966 1.0954 1.0964 1.0966 1.0973 1.0963 1.0964 1.395 1.0846 1.3949 1.0824 1.395 1.395 1.4465 1.0865 1.0867 1.3951 1.3951 1.395 1.087 1.395 1.0865 1.3949 1.4564 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 5 5 5 6 6 7 4 4 9 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 12 5 5 13 12 12 13 9 9 11 10 10 11 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 37 38 6 7 8 7 8 8 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 13 31 31 13 14 14 11 32 32 11 33 33 15 16 16 17 34 34 18 35 35 19 20 20 19 36 36 17 18 18 3 17 17 109.0747 111.8555 109.6507 109.6674 113.857 109.2007 107.1715 107.1691 118.323 118.3157 123.3613 111.0805 112.4422 111.097 106.8485 107.6508 107.4778 112.4613 111.0779 111.0918 106.8264 107.4849 107.6536 110.736 112.0024 111.9926 106.5223 106.5253 108.7666 118.3245 122.9349 118.7394 118.3115 124.7641 116.9229 119.9785 120.0218 119.9997 120.0033 117.3853 122.5844 120.0209 117.3777 122.5715 120.0267 120.0124 119.9608 120.026 120.7804 119.127 120.0156 122.5896 117.3678 119.995 119.1498 120.8552 120.0044 119.2322 120.7619 120.8804 119.1214 119.9982 122.253 112.4016 125.3454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 30 30 5 5 31 31 13 13 14 14 12 12 14 14 12 12 13 13 11 11 16 16 11 11 15 15 14 14 34 34 14 14 35 35 15 15 20 20 15 15 19 19 16 16 36 36 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 20 20 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 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 20 20 20 20 19 19 19 19 17 18 3 17 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 30 12 30 13 31 13 31 11 32 11 32 11 33 11 33 9 32 9 32 10 33 10 33 15 16 15 16 17 34 17 34 18 35 18 35 19 20 19 20 19 36 19 36 1 18 1 18 2 3 2 3 1 17 1 17 -179.9754 0.0365 0.011 -179.9396 60.0057 -119.9778 -59.8935 120.123 -179.9483 0.0682 177.5768 -62.7338 57.7732 -62.2393 57.4501 177.9571 53.5318 173.2212 -66.2719 62.8048 -177.5228 -57.7208 -57.3689 62.3035 -177.8945 -173.1415 -53.4691 66.3329 179.9192 -61.3334 61.1743 -58.6469 60.1005 -177.3919 58.4661 177.2135 -60.2788 179.9967 0.3932 -0.0207 -179.6241 179.9969 0.4584 0.0143 -179.5243 0.0029 -178.1575 179.6233 1.4629 0.0099 -178.0537 179.5847 1.5211 0.0203 178.0817 179.9799 -1.9588 -0.0268 177.9327 -179.9864 -2.0269 149.9538 -29.9933 -30.0867 149.9662 -179.9872 -2.9837 -0.0401 176.9635 179.9725 -1.9693 0.0254 178.0835 0.0254 -179.9873 -177.0277 2.9597 0.0041 179.5798 -178.1536 1.4221 -179.9839 0.0041 0.029 -179.9831 29.9446 -150.0042 -150.0681 29.983 179.9694 -0.0188 0.4002 -179.5879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10335 LenP2D= 33192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00230 0.00238 0.00245 0.00634 0.01433 0.01688 0.01909 0.01940 0.01942 0.02072 0.02153 0.02155 0.02156 0.02156 0.02157 0.02158 0.02160 0.02160 0.02180 0.02182 0.02213 0.02224 0.02297 0.02380 0.02437 0.05029 0.05272 0.05372 0.05411 0.05432 0.05512 0.05519 0.05601 0.06220 0.06383 0.13788 0.15418 0.15590 0.15864 0.15991 0.15992 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16028 0.16126 0.16140 0.16512 0.16645 0.20900 0.22014 0.22393 0.22943 0.23658 0.24109 0.24791 0.24941 0.25001 0.25017 0.25352 0.25921 0.26914 0.28172 0.28248 0.29075 0.32498 0.33732 0.34003 0.34061 0.34074 0.34086 0.34093 0.34175 0.34268 0.34303 0.34440 0.35182 0.35193 0.35206 0.35224 0.35254 0.35426 0.36403 0.39023 0.40827 0.42337 0.42407 0.42827 0.44069 0.46133 0.46452 0.46465 0.46511 0.46590 0.48146 0.50410 0.51197 0.52044 0.52825 0.53716 0.88705 RFO step: Lambda=-2.31373411D-06. 1 2 3 0.00167313 0.00000266 0.00000000 0.00000247 0.00000153 0.00000153 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.63415 1.87331 2.68409 1.87896 2.36482 2.92327 2.94579 2.94611 2.93007 2.68684 2.67948 2.09069 2.08796 2.08894 2.08784 2.09080 2.08882 2.08914 2.08963 2.08959 2.66022 2.07137 2.66782 2.06700 2.68756 2.68136 2.81566 2.07195 2.07141 2.67274 2.68949 2.68438 2.06470 2.65338 2.06965 2.69931 2.80736 2.68075 2.07493 1.92563 1.87519 1.90889 1.90663 1.96152 1.90648 1.88999 1.88962 2.09476 2.14686 2.04157 1.92283 1.95031 1.93492 1.88156 1.89019 1.88199 1.94906 1.92351 1.93456 1.88268 1.88179 1.89024 1.91196 1.95133 1.95058 1.87819 1.87719 1.89171 2.12410 2.09049 2.06853 2.12118 2.09602 2.06594 2.04696 2.11741 2.11882 2.11494 2.07828 2.08943 2.11762 2.07765 2.08753 2.11789 2.11679 2.04850 2.14323 2.09608 2.04354 2.11513 2.09057 2.07708 2.06725 2.09083 2.12507 2.10860 2.08992 2.08458 2.08586 2.11366 2.08366 2.09810 1.94187 2.24322 -3.13882 0.00766 0.00660 -3.13569 1.03482 -2.11015 -1.05102 2.08720 3.13449 -0.01048 -3.13343 -1.04223 1.05770 -1.04750 1.04370 -3.13956 1.00688 3.09808 -1.08518 1.03574 3.12799 -1.06285 -1.05158 1.04067 3.13301 -3.10619 -1.01394 1.07840 -3.14142 -1.06100 1.06307 -1.03086 1.04956 -3.10955 1.03428 3.11469 -1.04442 3.13792 0.00858 -0.00050 -3.12983 -3.13950 0.01261 -0.00119 -3.13226 0.00117 -3.10503 3.13065 0.02445 0.00226 -3.10942 3.13351 0.02183 -0.00014 3.10584 -3.14096 -0.03498 -0.00154 3.10997 3.13927 -0.03240 2.58290 -0.56108 -0.55789 2.58132 3.13672 -0.03328 -0.00258 3.11061 -3.13912 -0.02854 0.00018 3.11076 0.00304 3.13581 -3.11095 0.02182 0.00169 3.12931 -3.10912 0.01849 -3.13785 -0.00107 0.01274 -3.13366 0.04362 -3.09875 -3.10709 0.03373 3.13548 -0.00122 0.00782 -3.12888 0.00016 0.00011 -0.00062 0.00012 0.00019 0.00001 0.00005 0.00002 -0.00011 0.00034 0.00026 0.00002 -0.00005 -0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00023 0.00006 -0.00023 0.00007 0.00012 0.00006 -0.00008 0.00000 0.00000 0.00008 0.00005 -0.00007 0.00001 -0.00006 0.00002 0.00009 0.00023 -0.00009 0.00001 -0.00001 0.00009 0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00014 0.00013 -0.00028 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00005 0.00002 0.00003 0.00003 0.00012 -0.00009 -0.00003 0.00014 -0.00018 0.00004 -0.00005 -0.00001 0.00006 0.00003 0.00004 -0.00007 0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00005 -0.00008 0.00004 0.00000 -0.00003 0.00004 -0.00002 0.00004 -0.00002 -0.00011 0.00009 0.00002 0.00000 0.00012 -0.00012 -0.00001 -0.00002 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00004 -0.00003 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00015 0.00015 -0.00150 0.00015 0.00030 -0.00014 -0.00004 -0.00007 0.00013 0.00041 0.00043 0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00022 0.00019 -0.00026 0.00017 0.00019 0.00015 0.00010 0.00000 0.00001 0.00015 0.00013 -0.00016 0.00009 -0.00004 0.00004 0.00016 0.00057 -0.00003 0.00003 0.00002 0.00041 -0.00038 -0.00023 -0.00031 0.00004 0.00044 0.00048 0.00013 0.00047 -0.00059 -0.00011 -0.00011 -0.00002 0.00007 0.00009 0.00009 -0.00010 -0.00009 -0.00004 0.00009 0.00008 0.00007 0.00000 -0.00003 -0.00002 0.00013 0.00005 -0.00012 0.00031 -0.00025 -0.00006 0.00037 -0.00053 0.00016 -0.00013 0.00000 0.00014 0.00004 0.00009 -0.00014 0.00001 0.00008 -0.00009 0.00018 0.00006 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0.00017 0.00004 -0.00052 0.00039 0.00024 0.00005 -0.00014 -0.00002 -0.00014 0.00008 0.00000 0.00007 -0.00004 0.00000 -0.00025 0.00003 -0.00024 0.00007 0.00008 0.00002 -0.00025 0.00002 0.00002 0.00013 0.00001 -0.00003 -0.00002 -0.00008 0.00003 0.00003 0.00049 -0.00012 0.00001 -0.00017 0.00078 0.00072 0.00046 -0.00019 0.00009 -0.00053 -0.00055 0.00042 0.00024 -0.00066 0.00007 -0.00010 -0.00005 0.00004 0.00000 0.00004 -0.00028 0.00012 -0.00007 0.00018 0.00006 0.00001 0.00010 -0.00026 -0.00031 0.00014 0.00016 0.00021 0.00036 -0.00024 -0.00012 0.00037 -0.00059 0.00022 -0.00021 -0.00003 0.00024 0.00005 0.00017 -0.00023 0.00009 0.00008 -0.00016 0.00015 -0.00008 -0.00007 0.00003 -0.00004 0.00000 0.00006 -0.00020 0.00015 -0.00010 0.00020 -0.00010 -0.00005 0.00007 -0.00002 -0.00027 0.00015 0.00012 -0.00011 0.00075 -0.00065 0.00040 -0.00081 0.00050 -0.00060 0.00161 0.00079 0.00080 -0.00002 0.00130 0.00049 -0.00111 -0.00108 -0.00113 -0.00008 -0.00004 -0.00009 -0.00099 -0.00095 -0.00100 0.00205 0.00218 0.00222 0.00086 0.00098 0.00102 0.00176 0.00188 0.00192 -0.00211 -0.00203 -0.00217 -0.00169 -0.00161 -0.00176 -0.00219 -0.00211 -0.00225 -0.00029 -0.00023 0.00048 0.00053 0.00039 0.00026 -0.00040 -0.00053 -0.00028 -0.00006 -0.00034 -0.00011 0.00013 0.00004 0.00025 0.00016 -0.00001 -0.00023 0.00005 -0.00016 0.00009 0.00018 0.00002 0.00011 0.00022 0.00078 0.00029 0.00085 0.00037 0.00015 -0.00017 -0.00039 -0.00031 -0.00011 0.00023 0.00044 -0.00025 -0.00084 -0.00003 -0.00062 0.00013 0.00016 -0.00007 -0.00003 -0.00058 0.00060 0.00001 0.00120 -0.00228 -0.00349 -0.00289 -0.00410 0.00065 -0.00055 0.00061 -0.00059 0.00028 0.00024 -0.00258 0.00022 0.00049 0.00014 0.00013 -0.00003 -0.00039 0.00080 0.00067 0.00008 -0.00011 -0.00003 -0.00012 0.00011 -0.00002 0.00006 -0.00002 0.00000 -0.00047 0.00022 -0.00050 0.00023 0.00027 0.00017 -0.00015 0.00003 0.00003 0.00027 0.00014 -0.00019 0.00007 -0.00012 0.00008 0.00018 0.00107 -0.00015 0.00004 -0.00015 0.00119 0.00033 0.00022 -0.00050 0.00012 -0.00010 -0.00007 0.00054 0.00071 -0.00125 -0.00004 -0.00020 -0.00007 0.00012 0.00009 0.00013 -0.00038 0.00003 -0.00011 0.00028 0.00014 0.00008 0.00011 -0.00029 -0.00034 0.00027 0.00021 0.00009 0.00067 -0.00049 -0.00018 0.00074 -0.00112 0.00038 -0.00034 -0.00003 0.00037 0.00009 0.00026 -0.00037 0.00010 0.00016 -0.00025 0.00032 -0.00002 -0.00030 0.00008 0.00000 -0.00007 0.00025 -0.00047 0.00022 0.00005 -0.00022 0.00016 -0.00005 0.00022 -0.00017 -0.00050 0.00053 -0.00003 0.00040 0.00074 -0.00114 -0.00068 -0.00146 -0.00011 0.00107 0.00103 0.00035 0.00055 -0.00014 0.00081 0.00013 -0.00009 -0.00010 -0.00012 0.00046 0.00044 0.00043 0.00039 0.00037 0.00036 -0.00009 0.00003 0.00007 -0.00070 -0.00058 -0.00054 -0.00061 -0.00049 -0.00045 -0.00145 -0.00123 -0.00157 -0.00142 -0.00120 -0.00154 -0.00137 -0.00115 -0.00148 -0.00014 0.00000 0.00050 0.00064 0.00022 0.00016 -0.00044 -0.00050 -0.00021 0.00003 -0.00034 -0.00010 0.00009 0.00008 0.00013 0.00012 -0.00016 -0.00039 -0.00001 -0.00024 0.00022 0.00024 0.00007 0.00009 0.00083 0.00140 0.00099 0.00156 0.00074 0.00106 0.00020 0.00051 -0.00054 -0.00054 0.00000 0.00000 -0.00037 -0.00137 -0.00068 -0.00168 -0.00002 -0.00024 -0.00001 -0.00023 -0.00043 0.00034 0.00059 0.00137 -0.00454 -0.00324 -0.00558 -0.00428 0.00063 -0.00016 0.00085 0.00006 2.63443 1.87355 2.68151 1.87918 2.36531 2.92341 2.94592 2.94609 2.92968 2.68764 2.68015 2.09078 2.08785 2.08891 2.08772 2.09091 2.08880 2.08920 2.08962 2.08959 2.65975 2.07158 2.66732 2.06723 2.68783 2.68152 2.81551 2.07197 2.07144 2.67301 2.68963 2.68418 2.06477 2.65326 2.06972 2.69949 2.80843 2.68060 2.07497 1.92549 1.87639 1.90922 1.90686 1.96101 1.90660 1.88990 1.88955 2.09530 2.14757 2.04031 1.92278 1.95010 1.93485 1.88168 1.89028 1.88212 1.94868 1.92354 1.93445 1.88296 1.88193 1.89032 1.91206 1.95104 1.95024 1.87846 1.87739 1.89180 2.12477 2.09000 2.06835 2.12192 2.09491 2.06632 2.04661 2.11738 2.11919 2.11503 2.07855 2.08906 2.11772 2.07781 2.08728 2.11821 2.11677 2.04820 2.14331 2.09608 2.04347 2.11538 2.09010 2.07730 2.06730 2.09061 2.12523 2.10855 2.09014 2.08441 2.08536 2.11419 2.08363 2.09850 1.94261 2.24208 -3.13950 0.00620 0.00649 -3.13463 1.03585 -2.10980 -1.05047 2.08706 3.13531 -0.01035 -3.13351 -1.04233 1.05758 -1.04704 1.04414 -3.13913 1.00726 3.09845 -1.08482 1.03565 3.12802 -1.06278 -1.05228 1.04009 3.13247 -3.10680 -1.01443 1.07795 3.14031 -1.06224 1.06150 -1.03228 1.04836 -3.11109 1.03291 3.11354 -1.04590 3.13778 0.00858 0.00000 -3.12919 -3.13929 0.01278 -0.00164 -3.13276 0.00096 -3.10500 3.13031 0.02435 0.00235 -3.10934 3.13364 0.02195 -0.00030 3.10545 -3.14097 -0.03522 -0.00132 3.11021 3.13934 -0.03231 2.58373 -0.55968 -0.55690 2.58288 3.13746 -0.03222 -0.00238 3.11112 -3.13966 -0.02908 0.00018 3.11076 0.00267 3.13444 -3.11163 0.02014 0.00168 3.12907 -3.10913 0.01826 -3.13829 -0.00073 0.01333 -3.13230 0.03909 -3.10199 -3.11266 0.02945 3.13611 -0.00138 0.00867 -3.12882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000620 0.000079 0.009284 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.433586e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 37 20 38 20 5 6 7 8 9 10 21 22 23 24 25 26 27 28 29 12 30 13 31 12 13 14 32 33 15 16 17 34 18 35 19 20 19 36 1.3939 0.9913 1.4204 0.9943 1.2514 1.5469 1.5588 1.559 1.5505 1.4218 1.4179 1.1063 1.1049 1.1054 1.1048 1.1064 1.1054 1.1055 1.1058 1.1058 1.4077 1.0961 1.4118 1.0938 1.4222 1.4189 1.49 1.0964 1.0961 1.4144 1.4232 1.4205 1.0926 1.4041 1.0952 1.4284 1.4856 1.4186 1.098 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 19 20 5 5 5 6 6 7 4 4 9 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 12 5 5 13 12 12 13 9 9 11 10 10 11 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 37 38 6 7 8 7 8 8 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 13 31 31 13 14 14 11 32 32 11 33 33 15 16 16 17 34 34 18 35 35 19 20 20 19 36 36 17 18 18 3 17 17 110.3307 107.4406 109.3711 109.242 112.3866 109.2334 108.2885 108.2675 120.0206 123.0058 116.9733 110.1698 111.7443 110.8626 107.8056 108.3001 107.8301 111.6729 110.2092 110.8424 107.8696 107.8186 108.303 109.547 111.8028 111.76 107.6123 107.555 108.3872 121.7019 119.7765 118.518 121.5347 120.0932 118.3694 117.2819 121.3186 121.3995 121.1771 119.0767 119.7153 121.3309 119.0404 119.6066 121.3462 121.2832 117.3705 122.7981 120.0966 117.0864 121.188 119.781 119.0077 118.4446 119.796 121.7575 120.8138 119.7436 119.4378 119.5109 121.1037 119.3848 120.2121 111.2609 128.527 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 37 37 38 38 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 30 30 5 5 31 31 13 13 14 14 12 12 14 14 12 12 13 13 11 11 16 16 11 11 15 15 14 14 34 34 14 14 35 35 15 15 20 20 15 15 19 19 16 16 36 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 19 19 20 20 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 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 20 20 20 20 19 19 19 17 18 3 17 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 30 12 30 13 31 13 31 11 32 11 32 11 33 11 33 9 32 9 32 10 33 10 33 15 16 15 16 17 34 17 34 18 35 18 35 19 20 19 20 19 36 19 36 1 18 1 18 2 3 2 3 1 17 1 -179.8413 0.4391 0.3783 -179.6619 59.2909 -120.9026 -60.2187 119.5878 179.5933 -0.6002 -179.5323 -59.7154 60.6017 -60.0173 59.7996 -179.8833 57.6898 177.5066 -62.1762 59.3436 179.2207 -60.897 -60.2511 59.626 179.5083 -177.9714 -58.0943 61.7879 180.01 -60.7911 60.9096 -59.0637 60.1352 -178.1642 59.2596 178.4585 -59.8408 179.7894 0.4918 -0.0285 -179.3261 -179.8802 0.7227 -0.0682 -179.4653 0.0669 -177.9051 179.3732 1.4011 0.1295 -178.1564 179.5366 1.2507 -0.008 177.9513 -179.9635 -2.0042 -0.0883 178.1881 179.8672 -1.8565 147.9891 -32.1476 -31.9646 147.8988 179.7206 -1.9069 -0.1478 178.2247 -179.8585 -1.6351 0.0101 178.2334 0.1741 179.6688 -178.2444 1.2504 0.0971 179.2964 -178.1397 1.0596 -179.7858 -0.0614 0.7299 -179.5457 2.4994 -177.545 -178.0231 1.9325 179.6499 -0.07 0.4482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 252.18009999999987 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0.000000 2.449178 4.851222 4.437827 8.156996 6.636547 8.596080 8.779565 9.048290 5.819393 6.235367 3.830571 4.424224 4.954324 2.463076 2.801105 1.404108 2.457903 0.000000 1.393932 3.743887 3.026284 8.795424 7.248919 9.415600 9.407649 9.522722 6.618256 6.618531 4.357769 5.241921 5.236847 2.867790 2.447680 2.454500 1.428411 1.418590 0.000000 2.897425 1.420358 1.251406 9.160106 7.678010 10.095470 9.735211 9.546800 7.445788 6.708887 5.043979 6.257150 5.352366 3.833480 2.514379 4.324187 1.485591 3.833171 2.545799 0.000000 11.894160 10.739681 12.366325 2.200754 3.501203 1.106347 2.781895 2.738835 4.111420 4.582399 6.232320 5.464304 5.829571 7.685933 8.690035 8.297730 10.059915 9.698148 10.512673 11.134324 0.000000 10.554743 9.918022 11.314095 2.219675 2.798049 1.104899 2.803432 3.502183 2.803406 4.095034 5.081425 4.077226 5.055974 6.451740 7.612069 6.865446 8.914947 8.256550 9.195842 10.118074 1.786728 0.000000 10.589493 9.631313 11.149625 2.208911 2.792130 1.105417 3.515151 2.786369 3.411266 3.616131 5.105767 4.533234 4.690371 6.482323 7.509852 7.044294 8.831353 8.413333 9.230828 9.940141 1.792754 1.786255 0.000000 10.539575 9.384451 10.939767 2.218879 2.791562 2.806049 1.104835 3.501597 2.804403 4.079305 5.068250 4.071669 5.039206 6.436843 7.370539 7.095615 8.702090 8.446039 9.180378 9.740917 3.149026 2.614444 3.826482 0.000000 11.887142 10.267774 12.039745 2.201454 3.500181 2.779321 1.106406 2.742534 4.114030 4.575299 6.227244 5.463457 5.822223 7.679422 8.490586 8.489876 9.882648 9.861616 10.505485 10.807666 2.560103 3.139645 3.798305 1.787451 0.000000 10.581231 8.705899 10.522223 2.208760 2.791871 3.514890 1.105358 2.782514 3.424849 3.598327 5.099518 4.539491 4.674638 6.473880 7.111604 7.432496 8.485266 8.739105 9.221960 9.304512 3.798225 3.826252 4.379851 1.786025 1.792786 0.000000 11.987642 9.949908 11.891593 2.184801 3.522710 2.738018 2.739358 1.105525 4.736864 4.018506 6.302376 5.979955 5.430011 7.766754 8.422693 8.736896 9.838725 10.093190 10.604243 10.641730 2.490453 3.751627 3.119691 3.754387 2.496069 3.116724 0.000000 10.741520 8.747725 10.642743 2.213709 2.858527 2.781342 3.505236 1.105786 4.209049 2.875007 5.237908 5.208285 4.203430 6.625285 7.230700 7.617693 8.612433 8.925047 9.382292 9.406174 3.092878 3.816587 2.590466 4.385922 3.765346 3.811875 1.784581 0.000000 10.739321 8.343811 10.379991 2.213154 2.858796 3.504929 2.777941 1.105763 4.212770 2.868410 5.236322 5.210216 4.198430 6.622908 7.065599 7.767674 8.470416 9.052869 9.379824 9.138189 3.760866 4.385956 3.815929 3.811611 3.093972 2.582667 1.783908 1.793563 0.000000 8.705755 8.284353 9.520898 2.767466 2.184257 2.933030 2.938932 4.280781 1.096120 3.422697 3.444766 2.157911 3.897731 4.695844 5.883388 5.076183 7.125783 6.443129 7.361364 8.362693 3.837497 2.309986 3.471356 2.313955 3.838664 3.484933 4.921899 4.716643 4.718989 0.000000 8.693274 6.457836 8.392117 2.830882 2.182251 3.945883 3.936490 2.523182 3.423199 1.093809 3.442853 3.898896 2.157988 4.694196 5.071165 5.888980 6.448673 7.098822 7.354663 7.153020 4.699510 4.616518 3.819038 4.603720 4.694837 3.802310 3.605803 2.300530 2.293930 4.344512 0.000000 6.352308 6.674246 7.482011 4.736032 3.452857 5.089085 5.075634 6.016433 2.164265 3.901326 2.184191 1.096426 3.426526 2.759138 4.064925 2.777560 5.068317 4.067186 5.061607 6.429662 6.121275 4.556043 5.268533 4.534794 6.107811 5.252004 6.894132 6.224073 6.217526 2.464012 4.994873 0.000000 6.335019 4.219195 5.992238 4.772477 3.450461 5.721472 5.721257 4.922561 3.897594 2.167244 2.179826 3.426125 1.096143 2.755471 2.772171 4.069326 4.069127 5.035319 5.051568 4.764699 6.685563 6.049678 5.483983 6.043093 6.687596 5.486063 6.024781 4.657540 4.661565 4.993536 2.463669 4.344034 0.000000 4.584662 2.266804 3.925283 6.522865 5.079917 7.545290 7.125549 6.885955 5.040416 4.075209 2.757074 4.070436 2.778592 2.178065 1.092590 3.424279 2.150579 3.893102 3.423096 2.675107 8.549915 7.660579 7.455645 7.228323 8.180674 6.710234 7.976796 6.807756 6.484697 6.038600 4.545316 4.574180 2.286782 0.000000 4.605878 6.060259 6.289334 6.500949 5.080384 6.716592 7.147283 7.577941 4.070370 5.044384 2.760013 2.777427 4.070721 2.184814 3.423276 1.095209 3.933771 2.159268 3.438026 5.419078 7.805254 6.258738 6.565973 6.725406 8.180006 7.312997 8.545912 7.502132 7.779811 4.544760 6.039620 2.287810 4.575542 4.342288 0.000000 2.688829 5.847312 5.134685 8.877783 7.395491 9.175516 9.488159 9.853752 6.462249 7.117368 4.707528 5.091626 5.897440 3.453452 3.899052 2.169535 3.451749 1.098003 2.179238 4.720842 10.270466 8.738654 8.976404 9.069069 10.551543 9.525575 10.870651 9.723689 9.935547 6.960984 8.016942 4.562128 6.042494 4.991099 2.480013 0.000000 0.991315 5.271836 3.721867 10.576732 9.039795 11.067094 11.172711 11.382872 8.276367 8.500972 6.170145 6.874361 7.138645 4.701705 4.418496 3.885239 3.268582 2.487584 1.971281 3.881172 12.170703 10.743858 10.851406 10.848753 12.267051 11.041723 12.452191 11.220737 11.297325 8.901818 9.265631 6.488172 6.975370 5.369541 4.580264 2.295701 0.000000 4.805900 0.994302 2.351842 9.530494 8.182700 10.652572 10.061125 9.639489 8.247561 7.043090 5.975811 7.269579 5.860568 5.111534 3.698987 5.948647 3.246155 5.698103 4.486746 1.962808 11.611470 10.849141 10.525655 10.244896 11.069643 9.473141 10.697364 9.507106 9.045361 9.233363 7.224938 7.651377 5.071154 3.228098 7.023155 6.644594 5.797046 0.000000 0.8885535 0.1287548 0.1165063 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10215 LenP2D= 32699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.26D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.686299736919 -882.837797718434 -0.151497981515 -882.958175631862 -0.120377913428 -881.903672625826 1.054503006035 -883.025698652343 -1.122026026516 -883.121505794842 -0.095807142499 -883.127862364273 -0.006356569431 -883.128551455649 -0.000689091377 -883.128716599876 -0.000165144226 -883.128728201642 -0.000011601766 -883.128841603439 -0.000113401797 -883.128840773418 0.000000830020 -883.128842001050 -0.000001227631 -883.128842025260 -0.000000024211 -883.128842062772 -0.000000037511 -883.128842066334 -0.000000003562 -883.128842066529 -0.000000000195 -883.128842066512 0.000000000016 -883.128842067 18 8.801913539885e+02 -4.958173253656e+03 1.745562793538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10364741e+00 -6.74446118e-01 3.85477566e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023707041 0.012850913 -0.000123738 -0.023782592 0.022151928 0.014466587 0.029987732 0.003981214 -0.012237732 -0.011677454 0.001303219 -0.000396904 -0.066379269 0.018322474 0.001984603 -0.000994465 -0.003116961 0.002309995 -0.000439112 -0.000557313 -0.003949836 0.001300482 0.000251232 0.000260073 0.020565800 -0.021626682 -0.006592920 0.029676683 0.013552661 0.007465323 0.006637961 0.000175482 0.000640210 -0.012696483 -0.012220858 -0.006255696 -0.005054583 0.012345384 0.004890689 -0.005383633 0.003144266 -0.001460186 0.000580464 -0.001173969 -0.000240675 0.013752147 -0.014203602 0.002641726 -0.002154037 0.013023245 0.002007886 -0.012211576 -0.007777025 0.000654893 -0.002252465 -0.011612241 -0.002123108 0.005570857 -0.013769107 -0.004717158 -0.006402432 0.002120892 -0.000640775 0.002256491 -0.005881495 -0.002672017 0.002386764 0.000516823 0.005589505 0.002296385 -0.006145031 -0.001828176 -0.006558042 0.001459866 0.001031564 0.003117709 0.004100081 -0.003252318 -0.005579536 -0.002234550 -0.001421321 0.002884756 0.001128415 0.005698876 0.003540963 0.004606253 -0.002776452 -0.006365030 -0.002485909 -0.001858102 -0.007829018 0.003084925 0.000821104 0.007083815 -0.003435509 -0.001370169 0.007790308 0.000902176 0.001558576 -0.000299652 0.003073849 0.001032987 -0.006600036 -0.001147910 0.000476828 0.004294887 -0.006404734 0.001226400 0.007142030 -0.014898068 0.002277006 0.008086137 0.006595664 -0.003117550 0.066379269 0.010673134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.152832289913 -883.152956466497 -0.000124176584 -883.152948317125 0.000008149372 -883.152957371650 -0.000009054525 -883.153014117487 -0.000056745838 -883.153014199398 -0.000000081910 -883.153014354425 -0.000000155027 -883.153014406453 -0.000000052028 -883.153014434489 -0.000000028036 -883.153014434938 -0.000000000449 -883.153014435017 -0.000000000079 -883.153014435029 -0.000000000012 -883.153014435 12 8.787272988155e+02 -4.896783522462e+03 1.715731272246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 1.13234 0.85937 0.95465 0.89724 1.05580 1.09486 1.29692 0.30091 0.27658 0.50897 1.13237 0.85939 0.95171 0.89615 1.18316 0.98784 1.27065 0.42026 0.23211 0.52452 1.13255 0.85912 0.97897 0.85546 1.04694 1.30696 1.01544 0.20395 0.44520 0.37309 1.17439 0.81396 0.72496 0.51742 0.84669 0.86041 0.85487 0.05882 0.00829 0.00780 1.17444 0.81388 0.75486 0.43655 0.90235 0.88599 0.77724 -0.15474 -0.20037 0.11062 1.17428 0.81426 0.72588 0.69991 0.90354 0.88706 0.90481 0.20434 0.17412 0.21198 1.17429 0.81426 0.72593 0.69939 0.91191 0.92174 0.86164 0.21529 0.23798 0.13602 1.17426 0.81424 0.72366 0.71611 0.91440 0.87771 0.91089 0.24544 0.15751 0.21430 1.17436 0.81397 0.74888 0.55697 0.92521 0.89942 0.79389 0.12501 0.14163 0.23451 1.17437 0.81395 0.74756 0.58633 0.91823 0.90813 0.79130 0.04148 0.20412 0.24564 1.17435 0.81386 0.75220 0.45674 0.90046 0.90072 0.80404 -0.11531 -0.13982 0.11128 1.17437 0.81395 0.74704 0.58113 0.92230 0.89879 0.79486 0.08837 0.18938 0.22313 1.17437 0.81395 0.74800 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28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.377633 -0.458150 -0.217689 0.132386 0.499174 -0.700184 -0.698456 -0.748512 -0.413866 -0.431116 0.341477 -0.433324 -0.414612 0.403004 -0.477451 -0.381158 0.145694 -0.405557 0.160204 0.089226 0.208422 0.214860 0.223616 0.214946 0.208352 0.224093 0.217719 0.216882 0.217304 0.225900 0.247033 0.229682 0.238075 0.294274 0.244855 0.220489 0.357989 0.382052 0.00000 -1.22471783e+00 -8.78300652e-01 1.31658560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1129 -2.2324 0.3346 3.8453 -126.4391 -97.8805 -121.7061 -11.8314 2.3612 0.3854 -11.0972 17.4614 -6.3642 -11.8314 2.3612 0.3854 -121.8576 -4.6376 -5.4238 91.6030 -63.8533 6.1556 22.2243 3.5281 -2.5107 -16.0615 -10740.0751 -1146.3615 -375.1477 -401.3514 50.9175 83.9554 -11.6297 -42.4121 11.4121 -1551.2517 -1767.6877 -294.8741 -26.9755 4.7451 25.6880 0 -883.1530144 7.046E-9 1.816E-4 -8.2505275,12.9821409,-4.7316134,-8.7963753,1.755517,0.2865023 C01 [X(C17H18O3)] -1.2247178 -0.8783007 0.1316586 @ 0.000152437 0.000163802 -0.000022104 0.000342865 -0.000607988 0.000048324 0.000191936 -0.000044623 -0.000013393 0.000051980 -0.000014157 -0.000027258 -0.000706970 0.000256924 0.000074783 -0.000054131 -0.000079120 0.000057184 -0.000041978 -0.000007033 -0.000089137 0.000013997 -0.000037624 -0.000001318 0.000639795 -0.000164536 -0.000021808 0.000719713 -0.000083734 0.000020803 0.000283278 0.000006814 0.000024592 -0.000391900 -0.000088412 -0.000061879 -0.000342647 0.000115058 0.000013337 -0.000243710 0.000007682 0.000009624 0.000148054 0.000014936 -0.000029147 0.000196190 -0.000031251 -0.000000965 -0.000100672 -0.000134483 0.000072583 -0.000047246 0.000061205 -0.000055425 -0.000235655 -0.000245045 0.000029547 -0.000518572 0.000787051 -0.000049848 -0.000015290 0.000008226 -0.000011796 0.000010240 0.000048791 -0.000002287 -0.000000434 0.000008536 -0.000016732 0.000017410 0.000038626 0.000049152 -0.000022493 0.000012753 0.000010999 -0.000001088 0.000003254 0.000021662 -0.000014896 -0.000006718 -0.000009750 0.000011840 -0.000034704 -0.000011616 0.000025395 -0.000030170 -0.000008753 -0.000053065 -0.000021094 -0.000030750 -0.000126620 0.000029876 -0.000000025 0.000048945 0.000017310 0.000000464 0.000029666 -0.000019643 -0.000003446 0.000003926 0.000020289 0.000047578 -0.000054198 0.000022636 -0.000012675 0.000029148 0.000007126 0.000004417 0.000014783 -0.000099995 0.000025819 0.000039965 0.000119435 -0.000030759 252.18009999999987 AuxInfo=1/0/N:6,7,8,12,13,16,9,10,18,15,11,14,5,17,19,20,4,1,2,3/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38OOO1CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s11;s14;s14;s15;s16;s1s17s18;s2s3s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000178660 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:6,7,8,12,13,16,9,10,18,15,11,14,5,17,19,20,4,1,2,3/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38OOO1CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s11;s14;s14;s15;s16;s1s17s18;s2s3s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29742.inp" -scrdir="/scratch/" chk=000178660-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178660 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000787 0.000183 0.031586 0.011266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.801962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.1719088298 236 552 236 72 72 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 38 38 38 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 0 252.18009999999987 AuxInfo=1/0/N:6,7,8,12,13,16,9,10,18,15,11,14,5,17,19,20,4,1,2,3/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38OOO1CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s11;s14;s14;s15;s16;s1s17s18;s2s3s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.298018 0.000000 2.763529 2.317814 0.000000 10.189346 8.680388 10.404486 0.000000 8.642809 7.291453 8.915047 1.546928 0.000000 10.794697 9.758557 11.319590 1.558845 2.534295 0.000000 10.787052 9.238297 10.963118 1.559016 2.532411 2.541981 0.000000 10.902324 8.875170 10.796480 1.550527 2.573737 2.520134 2.519938 0.000000 7.994403 7.300953 8.633636 2.572036 1.421816 3.087322 3.092960 3.900828 0.000000 7.991281 6.189286 7.956644 2.606359 1.417921 3.663011 3.651752 2.920122 2.420929 0.000000 5.751670 4.997563 6.233007 4.437714 2.891154 5.158892 5.152678 5.249837 2.465203 2.467701 0.000000 6.607771 6.293842 7.401836 3.879961 2.471209 4.401642 4.402205 5.043371 1.407729 2.805489 1.422197 0.000000 6.598830 4.954000 6.593266 3.904657 2.469298 4.825131 4.814521 4.330259 2.801917 1.411751 1.418913 2.426090 0.000000 4.261702 4.119437 4.943241 5.927648 4.381138 6.599377 6.591795 6.699143 3.833433 3.836604 1.489985 2.538828 2.536992 0.000000 3.722265 2.708607 3.703505 6.777449 5.257168 7.633485 7.406355 7.328598 4.952596 4.426664 2.532388 3.770313 3.038891 1.414354 0.000000 3.731623 4.996272 5.211300 6.771220 5.263023 7.196903 7.416949 7.708987 4.427435 4.962111 2.539270 3.043643 3.775256 1.423216 2.424212 0.000000 2.438237 2.398893 2.467585 8.183238 6.653943 8.989583 8.791417 8.742479 6.255665 5.835159 3.852156 4.982228 4.436110 2.488942 1.420510 2.838992 0.000000 2.449177 4.851222 4.437827 8.156996 6.636548 8.596081 8.779566 9.048290 5.819393 6.235367 3.830572 4.424224 4.954324 2.463076 2.801105 1.404109 2.457903 0.000000 1.393932 3.743887 3.026284 8.795424 7.248919 9.415600 9.407649 9.522722 6.618255 6.618531 4.357769 5.241921 5.236847 2.867790 2.447679 2.454501 1.428411 1.418590 0.000000 2.897425 1.420358 1.251406 9.160105 7.678010 10.095470 9.735211 9.546800 7.445788 6.708887 5.043979 6.257149 5.352366 3.833480 2.514378 4.324187 1.485591 3.833171 2.545799 0.000000 11.894160 10.739681 12.366325 2.200754 3.501203 1.106348 2.781895 2.738835 4.111420 4.582399 6.232320 5.464305 5.829572 7.685933 8.690036 8.297730 10.059915 9.698149 10.512674 11.134324 0.000000 10.554743 9.918021 11.314095 2.219675 2.798049 1.104898 2.803432 3.502183 2.803407 4.095034 5.081425 4.077227 5.055974 6.451740 7.612069 6.865446 8.914947 8.256551 9.195842 10.118074 1.786729 0.000000 10.589493 9.631312 11.149624 2.208910 2.792130 1.105417 3.515150 2.786369 3.411266 3.616131 5.105767 4.533235 4.690371 6.482323 7.509851 7.044294 8.831353 8.413334 9.230828 9.940141 1.792754 1.786255 0.000000 10.539575 9.384451 10.939767 2.218879 2.791561 2.806049 1.104835 3.501598 2.804403 4.079305 5.068249 4.071669 5.039207 6.436843 7.370539 7.095614 8.702090 8.446039 9.180378 9.740916 3.149027 2.614444 3.826481 0.000000 11.887141 10.267773 12.039745 2.201453 3.500180 2.779321 1.106406 2.742534 4.114030 4.575299 6.227244 5.463458 5.822223 7.679422 8.490586 8.489876 9.882647 9.861617 10.505485 10.807666 2.560103 3.139645 3.798304 1.787452 0.000000 10.581231 8.705899 10.522222 2.208760 2.791870 3.514890 1.105358 2.782514 3.424848 3.598327 5.099517 4.539491 4.674638 6.473880 7.111604 7.432496 8.485265 8.739106 9.221960 9.304511 3.798225 3.826251 4.379851 1.786025 1.792786 0.000000 11.987642 9.949908 11.891593 2.184801 3.522710 2.738018 2.739359 1.105526 4.736864 4.018506 6.302376 5.979956 5.430012 7.766754 8.422694 8.736896 9.838725 10.093191 10.604243 10.641730 2.490453 3.751627 3.119691 3.754387 2.496069 3.116724 0.000000 10.741520 8.747725 10.642743 2.213710 2.858527 2.781343 3.505236 1.105786 4.209049 2.875007 5.237908 5.208286 4.203430 6.625285 7.230701 7.617693 8.612433 8.925048 9.382292 9.406174 3.092878 3.816587 2.590466 4.385922 3.765346 3.811876 1.784581 0.000000 10.739320 8.343811 10.379991 2.213153 2.858795 3.504929 2.777941 1.105762 4.212769 2.868410 5.236321 5.210217 4.198430 6.622908 7.065600 7.767674 8.470415 9.052870 9.379824 9.138189 3.760866 4.385956 3.815929 3.811610 3.093972 2.582667 1.783909 1.793564 0.000000 8.705755 8.284353 9.520899 2.767466 2.184257 2.933029 2.938932 4.280781 1.096121 3.422697 3.444766 2.157912 3.897732 4.695845 5.883389 5.076183 7.125783 6.443130 7.361364 8.362693 3.837498 2.309986 3.471356 2.313955 3.838664 3.484933 4.921898 4.716643 4.718989 0.000000 8.693274 6.457836 8.392117 2.830881 2.182251 3.945883 3.936490 2.523182 3.423199 1.093809 3.442854 3.898896 2.157989 4.694196 5.071166 5.888981 6.448674 7.098823 7.354664 7.153021 4.699510 4.616518 3.819038 4.603720 4.694836 3.802309 3.605803 2.300529 2.293929 4.344512 0.000000 6.352308 6.674246 7.482011 4.736032 3.452857 5.089085 5.075634 6.016433 2.164265 3.901327 2.184190 1.096426 3.426526 2.759138 4.064926 2.777560 5.068317 4.067187 5.061607 6.429662 6.121276 4.556043 5.268532 4.534794 6.107811 5.252003 6.894132 6.224073 6.217525 2.464013 4.994873 0.000000 6.335019 4.219195 5.992238 4.772477 3.450461 5.721472 5.721257 4.922561 3.897594 2.167244 2.179826 3.426125 1.096142 2.755470 2.772171 4.069325 4.069126 5.035319 5.051567 4.764699 6.685564 6.049678 5.483983 6.043093 6.687596 5.486062 6.024781 4.657541 4.661565 4.993536 2.463670 4.344034 0.000000 4.584662 2.266804 3.925284 6.522865 5.079916 7.545290 7.125549 6.885954 5.040415 4.075208 2.757074 4.070436 2.778592 2.178065 1.092590 3.424280 2.150579 3.893102 3.423096 2.675107 8.549915 7.660579 7.455644 7.228323 8.180674 6.710233 7.976796 6.807756 6.484697 6.038600 4.545316 4.574180 2.286781 0.000000 4.605878 6.060259 6.289334 6.500949 5.080385 6.716592 7.147283 7.577941 4.070370 5.044384 2.760013 2.777426 4.070721 2.184813 3.423276 1.095208 3.933770 2.159268 3.438026 5.419078 7.805254 6.258739 6.565973 6.725405 8.180006 7.312996 8.545912 7.502132 7.779810 4.544760 6.039620 2.287810 4.575541 4.342287 0.000000 2.688829 5.847312 5.134685 8.877783 7.395492 9.175516 9.488159 9.853752 6.462249 7.117368 4.707528 5.091625 5.897440 3.453452 3.899052 2.169535 3.451749 1.098003 2.179238 4.720842 10.270467 8.738655 8.976404 9.069069 10.551543 9.525575 10.870652 9.723689 9.935547 6.960985 8.016942 4.562128 6.042493 4.991098 2.480014 0.000000 0.991316 5.271836 3.721868 10.576733 9.039796 11.067095 11.172711 11.382873 8.276368 8.500973 6.170146 6.874361 7.138645 4.701705 4.418496 3.885240 3.268583 2.487584 1.971282 3.881173 12.170704 10.743858 10.851406 10.848753 12.267051 11.041723 12.452192 11.220738 11.297325 8.901819 9.265632 6.488173 6.975370 5.369542 4.580264 2.295701 0.000000 4.805900 0.994303 2.351841 9.530494 8.182701 10.652572 10.061125 9.639489 8.247561 7.043090 5.975812 7.269579 5.860568 5.111535 3.698988 5.948648 3.246156 5.698103 4.486747 1.962808 11.611471 10.849141 10.525655 10.244896 11.069644 9.473141 10.697364 9.507107 9.045361 9.233364 7.224938 7.651378 5.071154 3.228099 7.023155 6.644594 5.797047 0.000000 C17H18O3 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 0 252.18009999999987 AuxInfo=1/0/N:6,7,8,12,13,16,9,10,18,15,11,14,5,17,19,20,4,1,2,3/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:38OOO1CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s11;s14;s14;s15;s16;s1s17s18;s2s3s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s16;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8885534 0.1287548 0.1165063 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= 12246 NPrTT= 62602 LenC2= 10215 LenP2D= 32699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.26D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.736413489480 -882.877314103205 -0.140900613726 -882.972645868339 -0.095331765134 -882.108312391587 0.864333476752 -883.072804413696 -0.964492022109 -883.142832133834 -0.070027720138 -883.151990223969 -0.009158090135 -883.152908700805 -0.000918476836 -883.152997391503 -0.000088690698 -883.153005709793 -0.000008318290 -883.153020176367 -0.000014466574 -883.153018818458 0.000001357909 -883.153020663925 -0.000001845467 -883.153020628223 0.000000035702 -883.153020696377 -0.000000068154 -883.153020701954 -0.000000005577 -883.153020702079 -0.000000000125 -883.153020702092 -0.000000000012 -883.153020702 18 8.787272712114e+02 -4.896783435055e+03 1.715731234312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729728. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 7.05D+02 1.88D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.63D+02 3.75D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.17D+00 1.87D-01. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.21D-03 3.33D-03. 73 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.92D-07 3.43D-05. 13 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.62D-11 5.99D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.10D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 544 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.475 5.537 196.183 2.281 -5.412 108.196 566.469 11.145 401.912 6.529 -23.672 176.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2902S 2017-09-13T09:44:33.000+02:00 -18.80552 -18.79847 -18.75568 -10.03115 -9.98931 -9.93413 -9.92492 -9.92416 -9.92372 -9.92194 -9.91798 -9.91762 -9.91252 -9.90643 -9.90473 -9.90370 -9.90256 -9.88426 -9.88406 -9.88384 -1.00434 -0.98763 -0.92321 -0.79992 -0.78046 -0.74312 -0.71300 -0.70032 -0.67567 -0.65316 -0.61792 -0.61567 -0.60651 -0.58620 -0.55954 -0.54190 -0.52501 -0.50375 -0.49337 -0.47603 -0.44577 -0.43447 -0.41366 -0.40962 -0.40390 -0.40026 -0.39591 -0.39283 -0.39051 -0.37668 -0.37631 -0.37007 -0.36028 -0.34920 -0.34037 -0.33763 -0.33213 -0.32586 -0.32038 -0.31924 -0.31301 -0.30580 -0.30105 -0.28831 -0.28325 -0.27619 -0.26512 -0.24395 -0.23462 -0.22636 -0.21962 -0.19451 -0.08700 -0.06067 -0.03798 -0.02143 0.01163 0.02325 0.04724 0.07211 0.08303 0.08806 0.09554 0.11085 0.11230 0.11767 0.12068 0.12737 0.13098 0.14247 0.14541 0.14767 0.15345 0.16214 0.16431 0.16579 0.17166 0.17507 0.18573 0.19044 0.20265 0.20899 0.20996 0.21165 0.21856 0.22854 0.23035 0.23601 0.24166 0.25025 0.25755 0.25956 0.27549 0.27896 0.28466 0.28555 0.29421 0.30392 0.30527 0.30938 0.32315 0.33290 0.33756 0.34010 0.34624 0.35590 0.35920 0.36355 0.36826 0.37232 0.37696 0.38440 0.38835 0.38968 0.39175 0.40106 0.40651 0.41394 0.41451 0.41957 0.43541 0.43844 0.44515 0.45014 0.46223 0.46637 0.47026 0.47374 0.48646 0.50184 0.50505 0.51049 0.52818 0.54854 0.56426 0.56801 0.58632 0.59483 0.60795 0.62036 0.62958 0.63790 0.64915 0.65598 0.66359 0.66711 0.69930 0.71489 0.72538 0.74971 0.76991 0.78188 0.78852 0.79723 0.81162 0.82457 0.83841 0.86818 0.87514 0.88057 0.90934 0.94063 0.94726 0.95149 0.95986 0.96687 0.99286 1.02581 1.04688 1.05356 1.05672 1.07270 1.08931 1.09265 1.10309 1.12186 1.13312 1.13859 1.15037 1.15812 1.16693 1.18006 1.18742 1.20869 1.22338 1.25396 1.26329 1.31633 1.35125 1.36080 1.44715 1.45218 1.50951 1.59423 1.72129 1.73360 22.26612 22.42485 22.50063 22.54623 22.57277 22.58139 22.58224 22.62851 22.63084 22.64775 22.66185 22.70621 22.70805 22.72079 22.74493 22.77395 22.80950 41.46667 41.51019 41.55527 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.377633 -0.458147 -0.217689 0.132414 0.499249 -0.700224 -0.698520 -0.748502 -0.413927 -0.431120 0.341471 -0.433348 -0.414608 0.402981 -0.477392 -0.381139 0.145679 -0.405581 0.160197 0.089235 0.208430 0.214872 0.223625 0.214960 0.208367 0.224102 0.217721 0.216876 0.217300 0.225912 0.247024 0.229685 0.238079 0.294260 0.244848 0.220501 0.357990 0.382052 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 O O O C C C C C C C C C C C C C C C C C -0.019642 -0.076095 -0.217689 0.132414 0.499249 -0.053297 -0.051091 -0.096605 -0.188016 -0.184096 0.341471 -0.203663 -0.176529 0.402981 -0.183131 -0.136290 0.145679 -0.185080 0.160197 0.089235 0.00000 1.21979943e+00 -8.87249287e-01 -1.16739876e-01 3.29474659e+02 5.53746237e+00 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