Gaussian 09 GINC-KIMIK2020 CBGUSER 000149502 EM64L-G09RevD.01 30-Jul-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 232.1919999999999 0 1 AuxInfo=1/0/N:19,17,18,16,14,12,15,13,9,4,11,10,8,5,3,2,7,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:31OCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s7;s3s8;s6;s7;s5;s10;s8;s11s13;s10;s12s16;s11;s14s18;s2;s4;s4;s9;s12;s13;s14;s15;s16;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15032.inp" -scrdir="/scratch/" chk=000149502.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 000149502 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 2 4 3 4 20 5 9 21 22 6 12 7 10 8 11 9 14 23 13 16 15 18 17 24 15 25 19 26 27 17 28 30 19 29 31 1.4248 1.4334 1.4976 1.4916 1.0861 1.4013 1.3963 1.0827 1.0824 1.4143 1.4026 1.4171 1.4144 1.4143 1.4143 1.4014 1.4025 1.0886 1.4014 1.4025 1.4013 1.4026 1.3939 1.087 1.3963 1.088 1.3939 1.0879 1.0882 1.3938 1.0879 1.0863 1.3938 1.0879 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 2 2 5 1 1 2 2 21 3 3 6 5 5 7 6 6 8 7 7 9 3 3 8 6 6 13 7 7 15 5 5 17 10 10 15 8 8 19 11 11 13 10 10 17 12 12 16 11 11 19 14 14 18 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 20 4 20 20 5 9 9 21 22 21 22 22 6 12 12 7 10 10 8 11 11 9 14 14 8 23 23 13 16 16 15 18 18 17 24 24 15 25 25 19 26 26 13 27 27 17 28 28 16 30 30 19 29 29 18 31 31 116.4684 115.3862 119.5485 116.6978 117.1116 121.8975 117.3234 120.7791 117.448 117.4184 118.1783 119.5117 114.5901 119.2344 121.4618 119.3037 119.9887 120.0303 119.981 119.9789 119.9846 120.0364 119.2317 119.3021 121.4663 120.7872 120.4325 118.7773 119.2337 119.3007 121.4656 119.2346 119.2959 121.4695 120.5782 121.8671 117.5546 120.7774 120.5328 118.6898 120.5787 120.6351 118.7862 120.7886 120.539 118.6724 120.586 120.5959 118.8181 120.2011 119.9139 119.8849 120.5837 120.5972 118.8191 120.2032 119.894 119.9027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 20 20 3 3 20 20 2 2 9 9 2 2 5 5 3 3 12 12 3 3 6 6 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 7 7 14 14 7 7 9 9 6 6 16 16 6 6 13 13 7 7 18 18 7 7 15 15 5 5 24 24 10 10 25 25 8 8 26 26 10 10 28 28 11 11 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 3 3 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 15 15 15 15 19 19 19 19 17 17 17 17 19 19 19 19 5 9 5 9 5 9 21 22 21 22 6 12 6 12 8 23 8 23 7 10 7 10 17 24 17 24 8 11 8 11 13 16 13 16 9 14 9 14 15 18 15 18 3 23 3 23 19 26 19 26 15 25 15 25 17 28 17 28 13 27 13 27 19 29 19 29 16 30 16 30 11 27 11 27 18 31 18 31 12 30 12 30 14 31 14 31 156.568 -23.4625 89.0529 -90.9775 -61.5761 118.3935 -148.7077 -0.9622 1.8028 149.5484 179.971 -0.0287 0.0024 -179.9973 -179.9747 -0.6193 -0.0047 179.3506 0.0007 -179.996 -179.9996 0.0037 179.9989 -0.0684 -0.0008 179.9319 -0.0015 -179.9999 179.9952 -0.0032 -179.998 -0.0041 0.0053 179.9992 -0.0007 -179.9995 179.9976 -0.0011 0.0035 179.9953 -179.9949 -0.003 0.0038 -179.362 -179.9975 0.6367 0.0039 -179.9969 -179.9948 0.0044 -0.0079 179.9998 179.9983 0.0061 0.0017 -179.9884 179.9955 0.0053 -0.0061 -179.9946 -179.9978 0.0138 0.0045 -179.996 179.9961 -0.0043 -0.0016 179.9886 -179.9372 0.053 0.0084 179.9971 -179.9992 -0.0105 -0.0025 -179.9942 179.9982 0.0065 0.0011 -179.9891 179.9915 0.0013 -0.0017 179.99 179.9987 -0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8811 LenP2D= 29773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.01605 0.01904 0.01926 0.01964 0.01990 0.02003 0.02007 0.02015 0.02051 0.02054 0.02087 0.02093 0.02095 0.02099 0.02105 0.02110 0.02112 0.02116 0.02119 0.02141 0.02143 0.02170 0.02170 0.02727 0.03413 0.05106 0.14054 0.14827 0.15935 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16018 0.16128 0.16410 0.16731 0.19343 0.22089 0.22209 0.22533 0.23168 0.23429 0.23544 0.23735 0.24858 0.24898 0.24974 0.25043 0.27927 0.32163 0.32925 0.34059 0.34985 0.35030 0.35050 0.35052 0.35057 0.35091 0.35184 0.35239 0.35246 0.35382 0.35690 0.36111 0.36290 0.36944 0.38914 0.40908 0.41645 0.43116 0.43141 0.44093 0.44625 0.44669 0.45102 0.45204 0.45313 0.45519 0.45777 0.46450 0.46451 0.46793 0.51416 RFO step: Lambda=-1.84231058D-07. 1 2 0.00088970 0.00000082 0.00000077 0.00000017 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 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 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 2.84539 2.84992 2.83342 2.84730 2.07757 2.75723 2.61828 2.07324 2.07272 2.72967 2.68837 2.71587 2.72878 2.72456 2.72610 2.72871 2.68565 2.07019 2.73652 2.68514 2.73525 2.68611 2.66774 2.06918 2.61325 2.07188 2.66704 2.07117 2.07185 2.66333 2.07151 2.07025 2.66688 2.07168 2.06986 2.03351 1.96552 2.12714 2.02514 2.04236 2.08437 2.09727 2.10135 2.00391 1.99846 2.09141 2.06658 2.03326 2.07053 2.13876 2.07385 2.10192 2.09229 2.08897 2.09167 2.10031 2.09121 2.07391 2.08065 2.12858 2.12692 2.07020 2.08606 2.07515 2.08245 2.12558 2.07268 2.07979 2.13072 2.10926 2.09312 2.08075 2.11664 2.06429 2.10226 2.10544 2.08015 2.09759 2.11261 2.06745 2.10313 2.10304 2.08198 2.09815 2.10540 2.08797 2.08981 2.10583 2.08093 2.09643 2.10346 2.08976 2.08997 3.00318 -0.15910 1.78582 -1.37645 -0.90266 2.21825 -2.66132 0.01746 0.02296 2.70174 3.11464 -0.03695 -0.00623 3.12537 -3.12401 0.01324 -0.00330 3.13395 0.00766 -3.13921 -3.12431 0.01200 3.13960 -0.01300 -0.01200 3.11858 0.00028 3.14036 -3.13604 0.00403 3.14137 -0.00347 -0.00546 3.13288 -0.00963 -3.14146 3.13347 0.00164 -0.00003 -3.14100 3.14004 -0.00093 0.01130 -3.12592 -3.14034 0.00563 -0.00159 3.13876 -3.13310 0.00724 0.00295 -3.13982 -3.13531 0.00511 -0.00536 3.14090 3.13289 -0.00404 -0.00257 3.14002 3.13838 -0.00222 0.00014 -3.14102 -3.14081 0.00121 0.00333 -3.13993 -3.12733 0.01260 0.00110 -3.14151 -3.13930 0.00128 0.00081 3.14147 -3.13952 0.00113 0.00554 -3.13438 -3.14076 0.00250 -0.00007 -3.14073 3.14109 0.00043 -0.00012 -0.00016 0.00001 0.00000 0.00002 0.00005 -0.00001 0.00004 0.00004 0.00006 0.00003 0.00001 0.00006 0.00006 0.00006 0.00006 0.00002 0.00001 0.00006 0.00002 0.00006 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00068 0.00010 0.00012 0.00005 -0.00003 0.00003 0.00013 0.00011 0.00022 0.00011 0.00006 0.00018 0.00018 0.00019 0.00007 0.00009 0.00003 0.00003 0.00011 0.00003 0.00010 0.00005 0.00002 -0.00002 0.00004 0.00003 0.00003 0.00004 0.00000 0.00003 0.00005 0.00003 0.00003 0.00005 0.00007 0.00024 -0.00014 0.00016 -0.00015 0.00014 -0.00011 -0.00003 0.00012 0.00029 0.00004 0.00006 -0.00027 0.00005 0.00007 -0.00012 -0.00003 0.00004 -0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00005 0.00005 0.00005 -0.00011 0.00006 -0.00006 -0.00002 0.00008 -0.00006 -0.00005 0.00011 0.00007 -0.00008 0.00002 0.00007 0.00005 -0.00012 0.00001 -0.00007 0.00006 0.00004 0.00008 -0.00012 -0.00001 -0.00006 0.00008 0.00005 -0.00005 -0.00001 0.00001 -0.00008 0.00007 0.00006 -0.00003 -0.00003 0.00111 0.00096 0.00141 0.00126 0.00178 0.00164 0.00015 -0.00031 -0.00015 -0.00061 0.00004 -0.00004 0.00019 0.00011 0.00007 -0.00008 -0.00007 -0.00023 -0.00015 -0.00007 -0.00008 0.00000 0.00006 0.00004 -0.00002 -0.00004 0.00000 0.00004 -0.00008 -0.00004 -0.00004 0.00000 0.00004 0.00008 0.00011 0.00012 0.00007 0.00008 0.00001 -0.00002 0.00005 0.00002 -0.00008 0.00008 -0.00009 0.00007 -0.00012 -0.00010 -0.00011 -0.00009 -0.00002 0.00006 -0.00006 0.00002 0.00001 0.00000 0.00005 0.00004 0.00002 -0.00002 0.00005 0.00001 -0.00008 0.00004 -0.00012 0.00000 0.00003 0.00004 0.00005 0.00007 -0.00001 0.00003 -0.00009 -0.00005 0.00005 0.00008 0.00004 0.00007 -0.00002 -0.00004 -0.00001 -0.00003 0.00005 0.00002 -0.00007 -0.00010 -0.00015 -0.00022 -0.00008 0.00001 -0.00003 0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00006 -0.00006 0.00006 -0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00012 -0.00013 0.00012 -0.00014 0.00026 -0.00015 0.00012 0.00004 0.00027 0.00030 -0.00002 -0.00005 -0.00021 -0.00008 0.00004 0.00004 0.00004 -0.00007 0.00003 0.00003 0.00004 -0.00007 -0.00004 0.00005 0.00000 0.00001 0.00002 -0.00003 -0.00005 0.00004 0.00000 -0.00005 0.00004 0.00002 -0.00001 -0.00007 0.00008 0.00002 -0.00011 0.00009 -0.00001 -0.00004 0.00005 0.00001 -0.00010 0.00009 0.00000 -0.00007 0.00007 0.00000 -0.00002 0.00003 0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00076 0.00103 0.00086 0.00113 0.00022 0.00049 0.00011 -0.00062 0.00065 -0.00008 0.00012 0.00017 -0.00014 -0.00010 -0.00026 -0.00001 0.00001 0.00025 0.00016 0.00004 0.00012 0.00000 -0.00006 -0.00010 -0.00002 -0.00006 -0.00003 -0.00005 0.00008 0.00006 0.00006 0.00003 -0.00005 -0.00009 -0.00010 -0.00006 -0.00008 -0.00004 -0.00003 -0.00004 -0.00005 -0.00006 0.00011 -0.00013 0.00007 -0.00018 0.00010 0.00000 0.00015 0.00005 0.00001 -0.00009 0.00004 -0.00005 -0.00003 0.00003 -0.00007 0.00000 -0.00001 0.00005 0.00000 0.00007 0.00010 -0.00006 0.00009 -0.00007 0.00001 0.00000 0.00005 0.00003 0.00002 -0.00005 0.00013 0.00006 -0.00006 -0.00007 0.00003 0.00003 0.00001 0.00003 -0.00005 -0.00004 -0.00004 -0.00003 0.00012 0.00013 -0.00045 -0.00090 0.00002 0.00012 0.00002 0.00005 0.00002 0.00013 0.00012 0.00022 0.00009 0.00003 0.00017 0.00018 0.00020 0.00008 0.00006 0.00004 0.00009 0.00006 0.00009 0.00005 -0.00001 0.00003 -0.00003 0.00004 0.00000 0.00003 0.00004 -0.00002 0.00003 0.00004 0.00000 0.00003 0.00004 -0.00005 0.00012 -0.00002 0.00001 0.00011 -0.00002 0.00001 0.00001 0.00039 0.00060 0.00002 0.00000 -0.00048 -0.00003 0.00011 -0.00008 0.00002 -0.00003 0.00002 -0.00001 0.00006 -0.00005 -0.00004 -0.00001 0.00005 0.00006 -0.00009 0.00004 -0.00010 0.00002 0.00008 -0.00012 -0.00002 0.00013 0.00006 -0.00015 0.00010 0.00009 -0.00006 -0.00003 0.00001 -0.00011 0.00011 0.00005 -0.00003 -0.00003 -0.00001 -0.00014 0.00015 0.00005 -0.00007 0.00002 0.00002 -0.00013 0.00011 0.00005 -0.00002 -0.00003 0.00187 0.00199 0.00227 0.00239 0.00201 0.00213 0.00026 -0.00093 0.00050 -0.00069 0.00017 0.00013 0.00004 0.00000 -0.00019 -0.00009 -0.00006 0.00003 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00006 -0.00004 -0.00010 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00007 -0.00001 0.00004 -0.00002 -0.00007 0.00000 -0.00004 0.00003 -0.00006 -0.00002 -0.00011 -0.00002 -0.00010 0.00004 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00003 -0.00002 0.00004 0.00000 0.00004 0.00005 0.00008 0.00001 -0.00002 -0.00003 -0.00006 0.00004 0.00004 0.00010 0.00010 0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00007 0.00009 -0.00001 -0.00001 -0.00007 -0.00006 0.00001 -0.00001 0.00005 0.00003 2.84494 2.84901 2.83344 2.84743 2.07758 2.75727 2.61830 2.07338 2.07284 2.72988 2.68845 2.71590 2.72894 2.72474 2.72629 2.72879 2.68571 2.07023 2.73661 2.68520 2.73534 2.68616 2.66774 2.06921 2.61322 2.07192 2.66703 2.07120 2.07189 2.66331 2.07154 2.07029 2.66688 2.07171 2.06990 2.03346 1.96563 2.12712 2.02515 2.04246 2.08436 2.09728 2.10136 2.00430 1.99906 2.09144 2.06658 2.03279 2.07050 2.13887 2.07377 2.10193 2.09226 2.08898 2.09166 2.10037 2.09116 2.07387 2.08064 2.12863 2.12698 2.07010 2.08610 2.07505 2.08246 2.12567 2.07257 2.07977 2.13085 2.10932 2.09297 2.08085 2.11672 2.06423 2.10223 2.10545 2.08004 2.09770 2.11267 2.06742 2.10310 2.10303 2.08184 2.09830 2.10545 2.08790 2.08983 2.10584 2.08080 2.09654 2.10351 2.08974 2.08994 3.00505 -0.15710 1.78809 -1.37407 -0.90065 2.22038 -2.66105 0.01653 0.02346 2.70104 3.11480 -0.03682 -0.00618 3.12538 -3.12420 0.01315 -0.00336 3.13398 0.00767 -3.13924 -3.12428 0.01200 3.13960 -0.01306 -0.01204 3.11848 0.00025 3.14035 -3.13603 0.00406 3.14139 -0.00344 -0.00548 3.13288 -0.00962 -3.14140 3.13347 0.00169 -0.00005 -3.14106 3.14004 -0.00097 0.01133 -3.12598 -3.14036 0.00552 -0.00161 3.13866 -3.13306 0.00720 0.00294 -3.13985 -3.13533 0.00507 -0.00538 3.14093 3.13287 -0.00400 -0.00257 3.14005 3.13842 -0.00214 0.00015 -3.14104 -3.14084 0.00115 0.00338 -3.13989 -3.12722 0.01270 0.00111 -3.14153 -3.13926 0.00128 0.00080 3.14147 -3.13945 0.00123 0.00553 -3.13439 -3.14082 0.00244 -0.00006 -3.14073 3.14113 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000023 0.006393 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.199366e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 2 4 3 4 20 5 9 21 22 6 12 7 10 8 11 9 14 23 13 16 15 18 17 24 15 25 19 26 27 17 28 30 19 29 31 1.5057 1.5081 1.4994 1.5067 1.0994 1.4591 1.3855 1.0971 1.0968 1.4445 1.4226 1.4372 1.444 1.4418 1.4426 1.444 1.4212 1.0955 1.4481 1.4209 1.4474 1.4214 1.4117 1.095 1.3829 1.0964 1.4113 1.096 1.0964 1.4094 1.0962 1.0955 1.4113 1.0963 1.0953 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 4 2 2 5 1 1 2 2 21 3 3 6 5 5 7 6 6 8 7 7 9 3 3 8 6 6 13 7 7 15 5 5 17 10 10 15 8 8 19 11 11 13 10 10 17 12 12 16 11 11 19 14 14 18 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 20 4 20 20 5 9 9 21 22 21 22 22 6 12 12 7 10 10 8 11 11 9 14 14 8 23 23 13 16 16 15 18 18 17 24 24 15 25 25 19 26 26 13 27 27 17 28 28 16 30 30 19 29 29 18 31 31 116.5116 112.6158 121.8763 116.032 117.0184 119.4258 120.1649 120.3986 114.8154 114.5032 119.8291 118.4062 116.4974 118.6324 122.5422 118.823 120.4311 119.8793 119.6889 119.8438 120.3389 119.8173 118.8264 119.2125 121.9586 121.8637 118.6135 119.5223 118.8975 119.3154 121.7868 118.7559 119.163 122.0811 120.8516 119.927 119.2184 121.2744 118.275 120.4506 120.633 119.1838 120.1831 121.0437 118.4559 120.5003 120.4956 119.2887 120.2152 120.6307 119.6317 119.7375 120.6549 119.2287 120.1164 120.5192 119.7344 119.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 20 20 3 3 20 20 2 2 9 9 2 2 5 5 3 3 12 12 3 3 6 6 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 7 7 14 14 7 7 9 9 6 6 16 16 6 6 13 13 7 7 18 18 7 7 15 15 5 5 24 24 10 10 25 25 8 8 26 26 10 10 28 28 11 11 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 3 3 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 15 15 15 15 19 19 19 19 17 17 17 17 19 19 19 5 9 5 9 5 9 21 22 21 22 6 12 6 12 8 23 8 23 7 10 7 10 17 24 17 24 8 11 8 11 13 16 13 16 9 14 9 14 15 18 15 18 3 23 3 23 19 26 19 26 15 25 15 25 17 28 17 28 13 27 13 27 19 29 19 29 16 30 16 30 11 27 11 27 18 31 18 31 12 30 12 30 14 31 14 172.0693 -9.1156 102.3198 -78.865 -51.7188 127.0963 -152.4821 1.0004 1.3155 154.7981 178.4556 -2.117 -0.3567 179.0707 -178.9926 0.7588 -0.1891 179.5623 0.439 -179.8635 -179.01 0.6874 179.886 -0.7447 -0.6876 178.6817 0.0163 179.9292 -179.6817 0.2312 179.9872 -0.1987 -0.3131 179.501 -0.5517 -179.9926 179.5349 0.0941 -0.0017 -179.966 179.9112 -0.0531 0.6473 -179.1019 -179.928 0.3228 -0.091 179.8375 -179.5136 0.4149 0.169 -179.8982 -179.6403 0.2925 -0.3069 179.9603 179.5016 -0.2312 -0.1474 179.9097 179.8158 -0.1271 0.0079 -179.9674 -179.9551 0.0696 0.191 -179.9045 -179.1828 0.7217 0.0629 -179.9953 -179.8685 0.0733 0.0465 179.9927 -179.8812 0.065 0.3176 -179.5868 -179.9521 0.1435 -0.0042 -179.9504 179.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1919999999999 AuxInfo=1/0/N:19,17,18,16,14,12,15,13,9,4,11,10,8,5,3,2,7,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:31OCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s7;s3s8;s6;s7;s5;s10;s8;s11s13;s10;s12s16;s11;s14s18;s2;s4;s4;s9;s12;s13;s14;s15;s16;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424777 0.000000 2.484936 1.497616 0.000000 1.433442 1.491619 2.582846 0.000000 3.752502 2.534623 1.401301 3.448315 0.000000 4.887735 3.819930 2.428921 4.705459 1.414288 0.000000 5.069311 4.303438 2.806952 5.204003 2.451879 1.417059 0.000000 4.206082 3.777414 2.432401 4.664548 2.830679 2.451802 1.414338 0.000000 2.820555 2.472295 1.396308 3.396813 2.432256 2.806761 2.428977 1.401356 0.000000 6.156392 4.984644 3.723727 5.785269 2.450107 1.414420 2.451899 3.743797 4.221180 0.000000 6.442886 5.717610 4.221243 6.583013 3.743738 2.451833 1.414293 2.450115 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3.787775 4.308473 3.780273 2.849744 4.966213 0.000000 7.538807 6.336333 4.987321 7.296418 3.814550 2.490614 2.855686 4.297417 5.158009 1.448105 2.464109 4.297661 0.000000 5.159563 5.005878 3.774580 5.752390 4.307399 3.782996 2.469525 1.421187 2.505445 4.960769 2.852715 5.729402 5.136338 0.000000 7.650156 6.642872 5.177906 7.596523 4.309409 2.864997 2.486997 3.808580 4.970979 2.467497 1.447432 5.140340 1.382873 4.299905 0.000000 6.679341 5.239495 4.318073 6.134412 2.859349 2.472522 3.783991 4.963769 5.141816 1.420917 4.301923 2.450858 2.506747 6.227011 3.768951 0.000000 5.866934 4.374778 3.815273 5.193463 2.465073 2.843503 4.280592 5.158452 4.933572 2.457208 5.155340 1.411709 3.792538 6.541749 4.924672 1.409375 0.000000 7.168755 6.613150 5.149728 7.478186 4.970771 3.787441 2.469809 2.852163 4.295901 4.302354 1.421429 6.230371 3.769405 2.450801 2.510178 5.723119 6.539418 0.000000 6.544851 6.275958 4.934085 7.052599 5.162447 4.281480 2.844315 2.460826 3.793125 5.154829 2.461235 6.544669 4.925315 1.411334 3.797674 6.539632 7.124861 1.411253 0.000000 2.179226 1.099401 2.214436 2.232471 2.884168 4.256692 4.943717 4.576621 3.318219 5.280998 6.363459 2.908660 6.624736 5.777527 7.067925 5.258845 4.246948 7.251121 7.002246 0.000000 2.206103 2.262386 3.572996 1.097114 4.386097 5.742247 6.334185 5.788877 4.440114 6.770647 7.752435 4.310743 8.109397 6.841685 8.522362 6.687188 5.586467 8.539234 8.142991 2.552126 0.000000 2.202171 2.246255 2.837207 1.096838 3.733883 4.820327 5.158447 4.543623 3.366889 5.952509 6.492466 4.111381 7.132362 5.493488 7.356571 6.167755 5.370035 7.162113 6.734159 3.160774 1.865606 0.000000 2.444787 2.684570 2.138599 3.313710 3.455942 3.948723 3.476901 2.200939 1.095498 5.392713 4.691285 4.661958 6.227271 2.747668 5.949974 6.209020 5.905628 4.940071 4.152782 3.542651 4.350354 3.332671 0.000000 4.057180 2.603593 2.768092 3.307657 2.185652 3.465121 4.680564 4.960906 4.144542 3.944441 5.948233 1.094962 5.392408 6.366292 6.213546 3.435113 2.168172 7.148988 7.322926 2.331136 3.535661 3.765034 4.842170 0.000000 8.507170 7.239813 5.957603 8.179610 4.687351 3.475000 3.951955 5.393716 6.223621 2.191637 3.461851 4.923534 1.096392 6.208821 2.156662 2.726739 4.130327 4.663581 5.907075 7.450790 8.928975 8.022910 7.301293 5.998528 0.000000 4.935480 5.105561 4.114059 5.716878 4.942609 4.664560 3.461107 2.177172 2.733125 5.934777 3.948724 6.350378 6.206624 1.096015 5.395911 7.135751 7.306851 3.443331 2.179108 5.917276 6.788572 5.472823 2.518204 6.846897 7.286487 0.000000 8.684313 7.719320 6.243758 8.658331 5.405730 3.961282 3.473137 4.684061 5.942365 3.464774 2.193033 6.211911 2.157176 4.930186 1.096377 4.661161 5.904577 2.735375 4.140696 8.152035 9.597652 8.380194 6.871084 7.291989 2.494979 6.009869 0.000000 7.760758 6.308624 5.414256 7.168789 3.955535 3.464798 4.665765 5.937227 6.211697 2.178219 4.937210 3.443584 2.733846 7.134381 4.111194 1.096195 2.177836 6.342009 7.302585 6.275550 7.668227 7.184301 7.287002 4.336841 2.494329 8.089842 4.820009 0.000000 8.264627 7.694343 6.221135 8.555218 5.946184 4.671844 3.462166 3.948441 5.392182 4.940964 2.178101 7.139226 4.115424 3.443141 2.738812 6.344383 7.304184 1.096286 2.178544 8.311676 9.612891 8.210568 6.020141 8.103016 4.827158 4.347284 2.505695 6.820475 0.000000 6.491836 5.004258 4.697238 5.697721 3.452886 3.939023 5.376097 6.227263 5.906184 3.447140 6.223707 2.173113 4.675855 7.620812 5.895964 2.172156 1.095528 7.618057 8.220340 4.722925 5.899530 5.938797 6.826627 2.487890 4.828414 8.359442 6.825267 2.504450 8.356048 0.000000 7.289720 7.177132 5.904085 7.889357 6.230551 5.376800 3.939636 3.449894 4.676100 6.223402 3.450329 7.623441 5.897156 2.173714 4.680885 7.618248 8.220177 2.173769 1.095322 7.925478 8.983737 7.542034 4.852320 8.375780 6.828845 2.505634 4.839356 8.354448 2.504781 9.315650 0.000000 0.5531897 0.3686183 0.2248018 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8770 LenP2D= 29528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.46D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -767.082057913385 -767.157815698555 -0.075757785171 -767.265623703010 -0.107808004454 -767.265483250950 0.000140452060 -767.289667611248 -0.024184360298 -767.292313749256 -0.002646138008 -767.292463516790 -0.000149767533 -767.292491689105 -0.000028172315 -767.292342601140 0.000149087965 -767.292342660184 -0.000000059044 -767.292343023920 -0.000000363736 -767.292343223431 -0.000000199511 -767.292343253400 -0.000000029968 -767.292343254001 -0.000000000602 -767.292343254163 -0.000000000162 -767.292343254235 -0.000000000071 -767.292343254208 0.000000000027 -767.292343254 17 7.648296504624e+02 -4.387517152792e+03 1.553977004768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63872944e-01 -7.25631912e-01 1.54478031e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011708368 0.061103317 -0.009169024 0.023521621 -0.033601938 -0.004891001 -0.013380137 0.048494292 -0.004243901 -0.009299141 -0.028948048 0.017262348 -0.004130144 -0.016782078 -0.001385396 0.004336733 0.008371460 0.000030166 -0.003765617 -0.007786621 -0.000108064 0.009980618 0.008292834 0.001373293 -0.027474587 -0.009485714 -0.003431858 -0.010772265 -0.010693347 -0.000463663 0.005295139 0.014001958 -0.000040796 -0.011442679 -0.008988133 -0.000787527 0.039003097 0.012536976 0.002632880 0.001128358 0.012915219 -0.000488915 0.004837610 -0.040767603 0.001663521 -0.001682618 -0.013560079 0.000264239 -0.002646391 -0.006982069 0.000046588 0.011482599 0.006380383 0.000703278 0.004711088 0.007236624 0.000109340 -0.003716415 -0.002886617 -0.008629539 -0.011777560 -0.000277372 -0.000233608 0.006361740 0.002072900 0.008230636 -0.004714450 0.002010088 0.000655282 -0.005276194 0.004388982 -0.000166702 0.000244930 -0.005886160 0.000219794 -0.005182930 0.003596740 -0.000471723 0.005444356 0.002158381 0.000323922 0.005117905 -0.003713191 0.000514184 0.005531387 -0.003091718 0.000518947 -0.003367405 -0.005267122 -0.000130214 0.003339720 0.005157656 0.000093514 0.061103317 0.013243373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.312879844124 -767.312917479355 -0.000037635231 -767.312914559933 0.000002919422 -767.312918214711 -0.000003654778 -767.312795926942 0.000122287769 -767.312795860626 0.000000066316 -767.312796081247 -0.000000220621 -767.312796394114 -0.000000312867 -767.312796415889 -0.000000021775 -767.312796416380 -0.000000000491 -767.312796416506 -0.000000000126 -767.312796416504 0.000000000002 -767.312796416501 0.000000000003 -767.312796417 13 7.634314941021e+02 -4.338106202858e+03 1.530136204226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779504 -9.965283 -9.955760 -9.924533 -9.922825 -9.921834 -9.921180 -9.920626 -9.919752 -9.919002 -9.912543 -9.911648 -9.911550 -9.911218 -9.910541 -9.910534 -9.909840 -9.908913 -9.907113 -0.969430 -0.816368 -0.776950 -0.762135 -0.727426 -0.702867 -0.688785 -0.666390 -0.648436 -0.622539 -0.588955 -0.572016 -0.570271 -0.559678 -0.534831 -0.493400 -0.480321 -0.465818 -0.455937 -0.453970 -0.438405 -0.424900 -0.408233 -0.395926 -0.390261 -0.383375 -0.374473 -0.371631 -0.355373 -0.351421 -0.346801 -0.340159 -0.327813 -0.326960 -0.324598 -0.314725 -0.293716 -0.284961 -0.282763 -0.267979 -0.250449 -0.229612 -0.221159 -0.214403 -0.184145 -0.088931 -0.058953 -0.043507 -0.022312 0.007289 0.024632 0.035039 0.059395 0.084744 0.093586 0.102293 0.107481 0.108743 0.111028 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13274 0.85892 0.97795 0.96260 1.23776 0.97819 1.09112 0.42615 0.30623 0.32251 1.17437 0.81396 0.75389 0.60865 0.90715 0.75459 0.91768 0.07592 0.09569 0.11373 1.17433 0.81378 0.75028 0.43308 0.89454 0.92612 0.78428 -0.14120 -0.06429 0.21650 1.17443 0.81418 0.76590 0.61130 0.95205 0.76850 0.86547 0.17491 0.11739 0.10829 1.17433 0.81375 0.74919 0.48107 0.91556 0.91704 0.77788 -0.29973 -0.05961 0.21611 1.17430 0.81364 0.74657 0.50186 0.91756 0.92093 0.77932 -0.02920 -0.05408 0.21969 1.17429 0.81364 0.74652 0.51651 0.91919 0.92039 0.78085 -0.05163 -0.00806 0.21442 1.17433 0.81377 0.75407 0.43160 0.92219 0.92207 0.77040 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0.24738 0.51583 0.23356 0.51551 0.24751 0.51581 0.24171 0.51581 0.24295 0.51626 0.25742 0.51613 0.25581 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.294164 -0.215639 0.212589 -0.352434 0.314406 0.009411 -0.026137 0.523993 -0.686813 0.455433 0.486448 -0.441334 -0.479851 -0.486892 -0.482820 -0.474579 -0.251276 -0.460512 -0.240561 0.244964 0.226946 0.231226 0.280676 0.244199 0.237042 0.250605 0.236972 0.242481 0.241235 0.226326 0.228062 0.00000 2.08283313e-01 -7.51874618e-01 3.56227781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5294 -1.9111 0.9054 2.1800 -95.4427 -100.5636 -114.1877 8.9965 -2.7944 1.7961 7.9553 2.8344 -10.7897 8.9965 -2.7944 1.7961 28.9203 -18.1971 1.9750 37.6932 -36.9845 20.2817 -13.0097 5.7357 2.7778 -9.1488 -3314.8493 -2261.7529 -176.9356 192.2182 -69.5209 99.6556 -11.8852 -17.5715 -8.2913 -1046.4519 -655.0834 -502.4133 34.3018 -7.1223 -10.4798 0 -767.3127964 3.611E-9 5.314E-5 5.9145804,2.1073198,-8.0219002,6.6887033,-2.0775383,1.3353547 C01 [X(C18H12O1)] 0.2082833 -0.7518746 0.3562278 @ 0.000016188 -0.000221848 0.000108263 -0.000059294 0.000077638 0.000015940 0.000003349 0.000094332 -0.000004075 0.000072090 0.000214519 -0.000216268 -0.000069524 -0.000018858 -0.000014663 0.000044434 0.000052959 0.000001473 -0.000036666 -0.000064149 0.000000916 0.000019555 0.000059033 0.000008510 -0.000040391 -0.000037901 -0.000009747 -0.000028692 -0.000078406 0.000001401 0.000074233 0.000054549 0.000010174 0.000003311 -0.000069369 -0.000004436 0.000076285 0.000066821 0.000003959 0.000037563 0.000020062 0.000005288 -0.000026384 -0.000104535 0.000000381 -0.000048269 -0.000023079 -0.000006857 0.000018459 0.000027635 -0.000000959 -0.000004100 0.000041870 -0.000000153 -0.000010671 -0.000028343 0.000003000 0.000011532 -0.000014831 -0.000016474 -0.000031212 -0.000020856 0.000039270 -0.000016002 -0.000027791 0.000050485 -0.000009633 0.000010636 0.000008721 -0.000013838 0.000029754 -0.000002879 -0.000006545 -0.000021647 0.000003071 -0.000014836 0.000000235 -0.000000287 0.000012651 0.000004004 0.000006145 0.000018149 -0.000000076 0.000001881 0.000011631 -0.000023015 0.000008086 -0.000014617 -0.000007161 -0.000006735 0.000011241 0.000007820 0.000006569 232.1919999999999 AuxInfo=1/0/N:19,17,18,16,14,12,15,13,9,4,11,10,8,5,3,2,7,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:31OCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s7;s3s8;s6;s7;s5;s10;s8;s11s13;s10;s12s16;s11;s14s18;s2;s4;s4;s9;s12;s13;s14;s15;s16;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000149502 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C18H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:19,17,18,16,14,12,15,13,9,4,11,10,8,5,3,2,7,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:31OCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s7;s3s8;s6;s7;s5;s10;s8;s11s13;s10;s12s16;s11;s14s18;s2;s4;s4;s9;s12;s13;s14;s15;s16;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15557.inp" -scrdir="/scratch/" chk=000149502-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 000149502 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000235 0.000058 0.027523 0.005889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.971389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.2257322365 214 504 214 64 64 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 31 31 31 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 0 232.1919999999999 AuxInfo=1/0/N:19,17,18,16,14,12,15,13,9,4,11,10,8,5,3,2,7,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:31OCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s7;s3s8;s6;s7;s5;s10;s8;s11s13;s10;s12s16;s11;s14s18;s2;s4;s4;s9;s12;s13;s14;s15;s16;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.505717 0.000000 2.555555 1.499383 0.000000 1.508112 1.506728 2.627632 0.000000 3.894196 2.554725 1.459062 3.607984 0.000000 5.049960 3.868206 2.497046 4.881232 1.444477 0.000000 5.222612 4.371071 2.871889 5.336454 2.500989 1.437175 0.000000 4.318222 3.844571 2.473268 4.720437 2.886289 2.491281 1.441776 0.000000 2.878703 2.501128 1.385532 3.380515 2.468694 2.853274 2.484222 1.443970 0.000000 6.355588 5.054497 3.822486 6.022557 2.499978 1.444006 2.491258 3.809354 4.297274 0.000000 6.623489 5.813525 4.314395 6.747994 3.820735 2.498196 1.442587 2.495628 3.806071 2.881068 0.000000 4.455912 2.963242 2.527021 3.844941 1.422622 2.468151 3.787775 4.308472 3.780273 2.849744 4.966213 0.000000 7.538808 6.336334 4.987321 7.296418 3.814550 2.490614 2.855687 4.297417 5.158009 1.448106 2.464109 4.297661 0.000000 5.159563 5.005878 3.774580 5.752390 4.307399 3.782996 2.469525 1.421187 2.505445 4.960768 2.852714 5.729402 5.136338 0.000000 7.650155 6.642871 5.177905 7.596522 4.309408 2.864996 2.486996 3.808579 4.970978 2.467496 1.447432 5.140340 1.382873 4.299904 0.000000 6.679341 5.239494 4.318072 6.134411 2.859349 2.472521 3.783991 4.963768 5.141816 1.420917 4.301923 2.450857 2.506747 6.227011 3.768951 0.000000 5.866934 4.374779 3.815274 5.193464 2.465073 2.843503 4.280592 5.158452 4.933572 2.457208 5.155340 1.411710 3.792538 6.541749 4.924671 1.409374 0.000000 7.168755 6.613150 5.149727 7.478186 4.970771 3.787441 2.469809 2.852163 4.295901 4.302353 1.421430 6.230371 3.769406 2.450801 2.510177 5.723119 6.539418 0.000000 6.544851 6.275958 4.934085 7.052599 5.162447 4.281480 2.844314 2.460826 3.793124 5.154829 2.461235 6.544668 4.925315 1.411334 3.797674 6.539632 7.124861 1.411253 0.000000 2.179226 1.099400 2.214436 2.232471 2.884168 4.256692 4.943717 4.576621 3.318219 5.280998 6.363459 2.908659 6.624736 5.777527 7.067924 5.258844 4.246948 7.251120 7.002245 0.000000 2.206104 2.262387 3.572996 1.097114 4.386097 5.742247 6.334186 5.788878 4.440115 6.770647 7.752435 4.310743 8.109398 6.841686 8.522362 6.687187 5.586468 8.539234 8.142991 2.552126 0.000000 2.202171 2.246256 2.837207 1.096838 3.733882 4.820327 5.158448 4.543624 3.366889 5.952509 6.492465 4.111381 7.132363 5.493488 7.356570 6.167755 5.370035 7.162113 6.734159 3.160774 1.865606 0.000000 2.444787 2.684570 2.138598 3.313711 3.455941 3.948724 3.476900 2.200939 1.095497 5.392713 4.691285 4.661957 6.227271 2.747668 5.949973 6.209020 5.905628 4.940071 4.152782 3.542651 4.350355 3.332671 0.000000 4.057181 2.603593 2.768093 3.307658 2.185653 3.465121 4.680564 4.960906 4.144542 3.944441 5.948233 1.094963 5.392409 6.366292 6.213546 3.435112 2.168172 7.148988 7.322926 2.331136 3.535662 3.765034 4.842171 0.000000 8.507170 7.239814 5.957603 8.179610 4.687351 3.475000 3.951955 5.393716 6.223622 2.191637 3.461851 4.923534 1.096392 6.208821 2.156662 2.726739 4.130328 4.663582 5.907075 7.450790 8.928976 8.022911 7.301293 5.998528 0.000000 4.935480 5.105561 4.114059 5.716878 4.942608 4.664560 3.461107 2.177172 2.733125 5.934777 3.948724 6.350378 6.206624 1.096015 5.395911 7.135751 7.306851 3.443330 2.179108 5.917275 6.788573 5.472823 2.518203 6.846897 7.286488 0.000000 8.684313 7.719319 6.243758 8.658331 5.405729 3.961281 3.473136 4.684060 5.942365 3.464773 2.193033 6.211910 2.157175 4.930185 1.096377 4.661161 5.904576 2.735375 4.140696 8.152034 9.597651 8.380193 6.871083 7.291989 2.494979 6.009868 0.000000 7.760758 6.308624 5.414256 7.168789 3.955536 3.464797 4.665765 5.937227 6.211698 2.178219 4.937210 3.443584 2.733846 7.134381 4.111194 1.096196 2.177836 6.342009 7.302586 6.275550 7.668227 7.184301 7.287002 4.336841 2.494329 8.089842 4.820009 0.000000 8.264627 7.694343 6.221134 8.555218 5.946183 4.671844 3.462165 3.948441 5.392181 4.940963 2.178101 7.139226 4.115423 3.443141 2.738811 6.344383 7.304184 1.096286 2.178544 8.311675 9.612891 8.210568 6.020141 8.103016 4.827158 4.347284 2.505695 6.820476 0.000000 6.491836 5.004258 4.697238 5.697721 3.452886 3.939023 5.376097 6.227262 5.906184 3.447140 6.223706 2.173113 4.675855 7.620811 5.895964 2.172156 1.095528 7.618057 8.220340 4.722925 5.899530 5.938797 6.826627 2.487890 4.828415 8.359442 6.825267 2.504450 8.356047 0.000000 7.289720 7.177132 5.904084 7.889356 6.230550 5.376800 3.939635 3.449893 4.676099 6.223401 3.450328 7.623440 5.897156 2.173713 4.680884 7.618247 8.220176 2.173769 1.095321 7.925477 8.983736 7.542034 4.852319 8.375780 6.828845 2.505633 4.839355 8.354448 2.504781 9.315650 0.000000 C18H12O 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 0 232.1919999999999 AuxInfo=1/0/N:19,17,18,16,14,12,15,13,9,4,11,10,8,5,3,2,7,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:31OCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s7;s3s8;s6;s7;s5;s10;s8;s11s13;s10;s12s16;s11;s14s18;s2;s4;s4;s9;s12;s13;s14;s15;s16;s18;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5531897 0.3686183 0.2248018 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= 9591 NPrTT= 49890 LenC2= 8770 LenP2D= 29528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.46D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -767.124701358348 -767.192007316292 -0.067305957944 -767.271112750392 -0.079105434100 -767.287572691856 -0.016459941465 -767.310815204778 -0.023242512921 -767.312696307634 -0.001881102856 -767.312856562654 -0.000160255020 -767.312877539376 -0.000020976722 -767.312796017951 0.000081521425 -767.312795303913 0.000000714038 -767.312796541726 -0.000001237813 -767.312796657493 -0.000000115767 -767.312796701092 -0.000000043599 -767.312796701859 -0.000000000767 -767.312796702033 -0.000000000174 -767.312796702011 0.000000000021 -767.312796702046 -0.000000000035 -767.312796702 17 7.634315092814e+02 -4.338106304507e+03 1.530136266287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604850. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.00D-14 1.04D-09 XBig12= 1.10D+03 2.09D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.00D-14 1.04D-09 XBig12= 2.11D+02 2.25D+00. 93 vectors produced by pass 2 Test12= 1.00D-14 1.04D-09 XBig12= 2.07D+00 1.30D-01. 93 vectors produced by pass 3 Test12= 1.00D-14 1.04D-09 XBig12= 7.41D-04 2.19D-03. 77 vectors produced by pass 4 Test12= 1.00D-14 1.04D-09 XBig12= 1.73D-07 3.47D-05. 16 vectors produced by pass 5 Test12= 1.00D-14 1.04D-09 XBig12= 2.11D-11 5.12D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.04D-09 XBig12= 8.69D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.493 30.204 274.614 -1.711 0.459 85.710 581.285 128.242 716.195 -14.552 4.573 139.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2447.100S 2017-07-30T13:51:43.000+02:00 -18.77950 -9.96528 -9.95576 -9.92454 -9.92283 -9.92183 -9.92118 -9.92063 -9.91975 -9.91900 -9.91254 -9.91165 -9.91155 -9.91122 -9.91054 -9.91053 -9.90984 -9.90891 -9.90711 -0.96942 -0.81637 -0.77695 -0.76214 -0.72743 -0.70287 -0.68879 -0.66639 -0.64844 -0.62254 -0.58895 -0.57202 -0.57027 -0.55968 -0.53483 -0.49340 -0.48032 -0.46582 -0.45594 -0.45397 -0.43840 -0.42490 -0.40823 -0.39593 -0.39026 -0.38337 -0.37447 -0.37163 -0.35537 -0.35142 -0.34680 -0.34016 -0.32781 -0.32696 -0.32460 -0.31473 -0.29371 -0.28496 -0.28276 -0.26798 -0.25045 -0.22961 -0.22115 -0.21440 -0.18415 -0.08893 -0.05896 -0.04350 -0.02231 0.00729 0.02464 0.03504 0.05940 0.08474 0.09359 0.10230 0.10748 0.10874 0.11103 0.11961 0.12702 0.13185 0.14700 0.14953 0.15553 0.16639 0.17131 0.18052 0.19956 0.20581 0.20798 0.21338 0.21605 0.22469 0.22680 0.24149 0.25096 0.25312 0.25698 0.25863 0.26818 0.27793 0.28227 0.28943 0.29903 0.30289 0.30769 0.31691 0.32132 0.32911 0.33276 0.33393 0.33506 0.34680 0.35442 0.35750 0.36056 0.36431 0.37313 0.37688 0.37996 0.38261 0.38673 0.39470 0.39843 0.40727 0.41176 0.41912 0.42446 0.42617 0.43637 0.43787 0.44345 0.45832 0.47114 0.47363 0.48941 0.49987 0.51713 0.53953 0.54176 0.55094 0.55556 0.56266 0.57665 0.59100 0.62015 0.62459 0.63315 0.63553 0.66131 0.66498 0.67067 0.67731 0.69091 0.69947 0.71885 0.73202 0.76041 0.81019 0.81716 0.84513 0.86139 0.86465 0.89348 0.93467 0.93702 0.95685 0.95735 0.97535 0.98962 0.99472 0.99625 1.00816 1.02172 1.03431 1.05683 1.11666 1.12063 1.13125 1.13991 1.17057 1.18653 1.18977 1.20360 1.21814 1.23855 1.26984 1.28217 1.29933 1.33969 1.39618 1.42278 1.43979 1.46713 1.65271 22.24226 22.47658 22.48929 22.50832 22.53073 22.58425 22.60702 22.62013 22.62764 22.63876 22.69177 22.69836 22.72415 22.75844 22.77465 22.78348 22.79485 22.82369 41.50325 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.294171 -0.215596 0.212607 -0.352436 0.314195 0.009479 -0.026147 0.523984 -0.686691 0.455424 0.486343 -0.441338 -0.479826 -0.486870 -0.482822 -0.474567 -0.251261 -0.460502 -0.240553 0.244953 0.226949 0.231220 0.280659 0.244212 0.237045 0.250611 0.236973 0.242492 0.241236 0.226332 0.228067 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 O C C C C C C C C C C C C C C C C C C -0.294171 0.029357 0.212607 0.105733 0.314195 0.009479 -0.026147 0.523984 -0.406032 0.455424 0.486343 -0.197126 -0.242781 -0.236259 -0.245849 -0.232075 -0.024929 -0.219266 -0.012486 0.00000 -2.61098110e-01 7.32457114e-01 3.61927028e-01 2.66492816e+02 3.02037341e+01 2.74613685e+02 -1.71135949e+00 4.58604349e-01 8.57102855e+01 -6.5531 -3.0653 -0.0004 0.0005 0.0009 9.1681 53.9250 72.9585 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