Gaussian 09 GINC-KIMIK2025 CBGUSER 000186023 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,19,13,12,11,10,16,17,9,7,8,6,5,14,4,3,15,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s3;s5;s5;s7s9;s8;s10s12;;s1s2s14;s14;s14;s16;s17;s18s19;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32148.inp" -scrdir="/scratch/" chk=000186023.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186023 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 16 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 1 1 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 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 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 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 16 16 17 17 18 18 19 19 20 6 15 15 4 5 8 6 7 9 10 21 22 11 23 12 24 11 25 13 26 27 13 28 29 15 16 17 18 30 19 31 20 32 20 33 34 1.4634 1.3785 1.2128 1.4378 1.421 1.432 1.5034 1.3783 1.4308 1.4322 1.1062 1.1087 1.4227 1.0899 1.3716 1.0965 1.3717 1.0892 1.3715 1.0887 1.0888 1.4255 1.0893 1.0887 1.4813 1.4048 1.4028 1.3961 1.0934 1.397 1.0934 1.3997 1.0891 1.3991 1.089 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 6 3 3 9 1 1 1 4 4 21 4 4 11 3 3 12 5 5 11 5 5 13 7 7 9 8 8 13 10 10 12 15 15 16 1 1 2 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 5 8 8 6 7 7 9 10 10 4 21 22 21 22 22 11 23 23 12 24 24 11 25 25 13 26 26 9 27 27 13 28 28 12 29 29 16 17 17 2 14 14 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 117.9309 118.6653 122.8135 118.521 120.9732 120.1287 118.8972 119.7236 119.4978 120.7783 107.8437 102.2264 109.9615 113.126 113.4514 109.6049 120.8448 120.7272 118.4277 120.8321 118.9402 120.2183 120.3813 118.6955 120.923 120.5144 118.5796 120.906 120.2428 118.7339 121.0232 120.4921 120.6901 118.8171 120.1364 121.036 118.8273 118.1317 121.4862 120.3808 121.3174 110.4981 128.1699 119.6401 119.5869 120.7729 119.6256 119.6341 120.7403 120.0135 119.9191 120.0674 120.0452 119.8939 120.0608 120.2945 119.8354 119.87 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 6 6 5 5 8 8 4 4 8 8 4 4 5 5 3 3 3 7 7 7 3 3 6 6 3 3 10 10 3 3 9 9 4 4 23 23 3 3 24 24 5 5 25 25 5 5 26 26 8 8 28 28 16 16 17 17 15 15 17 17 15 15 16 16 14 14 30 30 14 14 31 31 16 16 32 32 17 17 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 15 15 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 21 22 2 14 6 7 6 7 9 10 9 10 12 24 12 24 1 21 22 1 21 22 11 23 11 23 11 25 11 25 13 26 13 26 9 27 9 27 13 28 13 28 7 27 7 27 12 29 12 29 10 29 10 29 1 2 1 2 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 -106.4279 134.1045 17.7473 -4.2849 176.9958 178.276 -1.3861 -1.8478 178.4901 0.9485 -179.2461 -178.9331 0.8723 179.397 -1.7115 -0.7266 178.1648 96.22 -151.4838 -25.8244 -84.1138 28.1823 153.8417 0.8813 -178.9355 -178.7877 1.3955 -0.0054 179.8319 -179.8082 0.0291 -0.3934 179.6859 179.4099 -0.5109 0.0876 179.9927 179.9086 -0.1864 0.0861 179.7981 -178.7912 0.9208 -0.5284 179.5688 179.638 -0.2649 -0.2575 179.9646 179.6614 -0.1166 0.4164 -179.8008 -179.3009 0.4819 171.7066 -6.9018 -8.7103 172.6814 179.7974 -0.0645 0.2094 -179.6525 -179.7528 0.1759 -0.1789 179.7498 -0.1073 179.9829 179.7528 -0.1569 0.0466 179.9717 -179.8813 0.0438 -0.024 -179.9562 179.8857 -0.0466 0.0546 179.9869 -179.8703 0.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9710 LenP2D= 31518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.21D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00847 0.00942 0.01477 0.01700 0.01710 0.01729 0.01806 0.01934 0.01970 0.01988 0.01999 0.02044 0.02077 0.02088 0.02096 0.02098 0.02098 0.02104 0.02108 0.02114 0.02120 0.02141 0.02163 0.02228 0.02268 0.02300 0.02580 0.06111 0.06405 0.08479 0.11612 0.13974 0.14567 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16016 0.16069 0.21877 0.22000 0.22010 0.22058 0.22356 0.22705 0.23247 0.23597 0.23768 0.24651 0.24930 0.25209 0.25581 0.26738 0.30886 0.31892 0.32935 0.33086 0.33853 0.34424 0.34446 0.34758 0.34808 0.34850 0.34895 0.34910 0.34921 0.34935 0.34955 0.34964 0.35335 0.35681 0.37382 0.38803 0.39702 0.40388 0.41277 0.41485 0.41745 0.42523 0.45128 0.45524 0.45825 0.45944 0.48030 0.48224 0.48695 0.49787 0.50195 0.56117 0.89008 RFO step: Lambda=-9.98555277D-07. 1 2 3 0.00108365 0.00000274 0.00000000 0.00000245 0.00000237 0.00000237 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 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 2.85205 2.64091 2.37930 2.73383 2.74263 2.71452 2.85353 2.64768 2.71045 2.71031 2.08259 2.08534 2.69847 2.07250 2.64036 2.06929 2.63550 2.07240 2.63726 2.07251 2.06947 2.70247 2.07016 2.07021 2.81900 2.68229 2.68220 2.66393 2.06924 2.66580 2.06609 2.67529 2.06978 2.67486 2.06991 2.07089 2.05267 2.07157 2.14595 2.06566 2.12218 2.08842 2.07257 2.08768 2.08406 2.11144 1.91842 1.82239 1.87964 1.93374 1.98655 1.91518 2.12061 2.08142 2.08115 2.10922 2.09397 2.07999 2.10590 2.07445 2.10283 2.10924 2.07194 2.10200 2.09219 2.08887 2.10212 2.10609 2.08968 2.08741 2.09208 2.10067 2.09043 2.05960 2.12933 2.09425 2.15192 1.95294 2.17832 2.09426 2.07042 2.11851 2.09055 2.08023 2.11239 2.09450 2.09332 2.09537 2.09751 2.09168 2.09399 2.09530 2.09396 2.09392 -2.15370 2.05459 0.01936 0.01902 -3.12400 3.14115 0.00590 0.00191 -3.13334 -0.00226 -3.13971 3.13709 -0.00036 3.13667 -0.00495 -0.00257 3.13899 1.39559 -2.88243 -0.71431 -1.75229 0.25287 2.42099 -0.00506 3.14063 -3.14049 0.00520 -0.00236 -3.14141 3.13502 -0.00403 0.00184 3.14157 -3.13555 0.00418 0.00039 3.14133 3.13788 -0.00436 0.00407 -3.13927 -3.13749 0.00236 0.00336 -3.13758 -3.14082 0.00143 -0.00042 3.14019 -3.14012 0.00050 -0.00255 3.14001 3.14078 0.00016 3.10311 -0.03994 -0.04141 3.09873 3.14118 -0.00078 0.00246 -3.13950 -3.13959 -0.00239 -0.00098 3.13621 -0.00189 3.14022 3.14008 -0.00099 -0.00106 3.13929 -3.13817 0.00218 -0.00015 -3.14066 3.14092 0.00042 0.00164 -3.14104 -3.13871 0.00179 -0.00038 0.00032 0.00012 -0.00016 0.00001 -0.00011 0.00007 0.00008 0.00003 -0.00001 0.00003 0.00004 0.00003 0.00004 0.00008 0.00002 0.00008 0.00001 0.00011 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00023 0.00004 -0.00011 0.00006 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00023 0.00000 -0.00006 -0.00010 -0.00012 0.00006 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00006 0.00006 0.00001 -0.00010 0.00001 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00006 -0.00002 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00034 0.00009 -0.00005 0.00013 -0.00006 0.00032 0.00017 0.00018 0.00010 -0.00004 0.00017 0.00022 0.00009 0.00019 0.00003 0.00017 0.00009 0.00021 0.00010 0.00009 0.00024 0.00007 0.00010 0.00035 0.00014 0.00013 0.00017 0.00003 0.00015 0.00002 0.00019 0.00008 0.00021 0.00008 0.00008 -0.00051 0.00004 -0.00013 0.00009 0.00014 -0.00011 -0.00003 0.00010 0.00004 -0.00015 0.00088 -0.00006 0.00022 -0.00071 -0.00025 -0.00004 0.00016 -0.00001 -0.00016 -0.00009 -0.00006 0.00015 -0.00009 -0.00003 0.00012 -0.00005 -0.00015 0.00020 -0.00010 -0.00008 0.00018 0.00008 0.00002 -0.00010 -0.00007 0.00015 -0.00007 -0.00020 0.00020 -0.00001 -0.00007 -0.00014 0.00016 0.00004 0.00004 -0.00008 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00002 0.00173 0.00217 0.00215 -0.00124 -0.00098 -0.00003 0.00035 0.00084 0.00122 0.00012 0.00024 -0.00072 -0.00059 -0.00036 0.00023 0.00051 0.00110 0.00118 0.00121 0.00041 0.00081 0.00084 0.00004 -0.00070 -0.00015 -0.00033 0.00021 -0.00026 0.00015 -0.00039 0.00003 0.00031 0.00006 0.00044 0.00019 0.00056 0.00055 0.00001 0.00000 -0.00014 0.00006 -0.00072 -0.00052 -0.00007 -0.00006 -0.00049 -0.00048 0.00006 -0.00035 0.00032 -0.00010 -0.00015 0.00026 -0.00035 0.00006 -0.00081 -0.00054 -0.00104 -0.00077 -0.00017 -0.00016 0.00005 0.00006 0.00028 0.00033 0.00004 0.00009 -0.00012 -0.00011 -0.00013 -0.00012 -0.00007 -0.00008 -0.00012 -0.00013 0.00009 0.00004 0.00008 0.00003 0.00000 0.00005 0.00002 0.00007 -0.00112 0.00071 -0.00013 -0.00012 -0.00018 -0.00011 0.00016 -0.00007 -0.00004 -0.00004 0.00015 -0.00007 -0.00004 0.00003 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 -0.00007 -0.00017 0.00000 -0.00007 -0.00018 -0.00007 -0.00015 -0.00008 -0.00002 -0.00009 -0.00001 -0.00011 -0.00004 -0.00011 -0.00003 -0.00004 -0.00005 0.00006 -0.00010 0.00004 0.00006 -0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00053 0.00067 -0.00013 -0.00019 -0.00072 -0.00003 0.00000 0.00015 -0.00015 0.00001 -0.00006 0.00005 -0.00004 -0.00012 0.00017 0.00001 -0.00010 0.00009 0.00000 -0.00021 0.00021 -0.00002 0.00008 -0.00007 0.00000 0.00014 -0.00013 -0.00016 0.00007 0.00008 -0.00010 -0.00012 0.00022 -0.00003 0.00006 -0.00003 -0.00010 0.00007 0.00003 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-0.00002 0.00010 0.00001 0.00006 0.00001 0.00008 0.00004 0.00009 0.00005 0.00004 -0.00056 0.00010 -0.00023 0.00013 0.00019 -0.00015 -0.00005 0.00011 0.00001 -0.00012 0.00141 0.00061 0.00009 -0.00091 -0.00096 -0.00007 0.00016 0.00015 -0.00031 -0.00009 -0.00012 0.00020 -0.00013 -0.00015 0.00028 -0.00004 -0.00025 0.00029 -0.00010 -0.00029 0.00039 0.00007 0.00010 -0.00017 -0.00008 0.00029 -0.00021 -0.00035 0.00028 0.00008 -0.00016 -0.00024 0.00039 0.00001 0.00010 -0.00010 -0.00010 0.00004 0.00006 -0.00005 -0.00002 0.00007 0.00009 -0.00009 -0.00001 -0.00003 0.00005 -0.00002 0.00225 0.00228 0.00202 -0.00169 -0.00125 0.00022 0.00076 0.00058 0.00112 -0.00072 -0.00028 -0.00107 -0.00062 0.00015 0.00059 0.00051 0.00094 0.00058 0.00162 0.00009 0.00003 0.00108 -0.00046 -0.00002 -0.00032 0.00051 0.00021 -0.00007 0.00010 -0.00053 -0.00035 0.00020 0.00019 0.00065 0.00064 -0.00080 0.00010 -0.00049 0.00040 0.00003 -0.00010 -0.00040 -0.00053 0.00083 -0.00007 0.00065 -0.00025 0.00034 0.00014 0.00036 0.00015 -0.00046 -0.00026 -0.00034 -0.00014 -0.00156 -0.00110 -0.00172 -0.00126 -0.00020 -0.00007 -0.00005 0.00009 0.00023 0.00053 0.00007 0.00036 -0.00001 -0.00011 -0.00015 -0.00025 -0.00004 -0.00015 -0.00033 -0.00045 0.00004 0.00010 0.00014 0.00020 -0.00002 -0.00008 0.00010 0.00004 2.85060 2.64196 2.37926 2.73365 2.74259 2.71435 2.85402 2.64778 2.71059 2.71037 2.08270 2.08544 2.69865 2.07262 2.64052 2.06928 2.63563 2.07244 2.63746 2.07256 2.06949 2.70255 2.07022 2.07024 2.81917 2.68236 2.68218 2.66403 2.06925 2.66586 2.06610 2.67537 2.06982 2.67495 2.06996 2.07092 2.05211 2.07167 2.14572 2.06579 2.12237 2.08827 2.07252 2.08779 2.08407 2.11132 1.91983 1.82300 1.87973 1.93283 1.98559 1.91511 2.12077 2.08157 2.08084 2.10913 2.09386 2.08020 2.10576 2.07431 2.10311 2.10920 2.07169 2.10229 2.09209 2.08858 2.10251 2.10616 2.08978 2.08724 2.09201 2.10095 2.09022 2.05925 2.12961 2.09432 2.15176 1.95271 2.17872 2.09426 2.07052 2.11841 2.09045 2.08027 2.11245 2.09445 2.09330 2.09543 2.09760 2.09160 2.09398 2.09527 2.09401 2.09390 -2.15145 2.05686 0.02138 0.01733 -3.12525 3.14136 0.00666 0.00249 -3.13222 -0.00298 -3.13999 3.13602 -0.00098 3.13682 -0.00436 -0.00206 3.13994 1.39616 -2.88081 -0.71423 -1.75226 0.25395 2.42054 -0.00507 3.14031 -3.13998 0.00541 -0.00244 -3.14131 3.13449 -0.00438 0.00204 -3.14143 -3.13489 0.00482 -0.00041 3.14143 3.13739 -0.00396 0.00409 -3.13937 -3.13790 0.00183 0.00419 -3.13764 -3.14017 0.00118 -0.00008 3.14033 -3.13976 0.00065 -0.00301 3.13975 3.14044 0.00002 3.10156 -0.04104 -0.04313 3.09746 3.14098 -0.00085 0.00241 -3.13941 -3.13935 -0.00187 -0.00091 3.13658 -0.00190 3.14012 3.13994 -0.00124 -0.00110 3.13913 -3.13851 0.00172 -0.00011 -3.14056 3.14106 0.00062 0.00162 -3.14112 -3.13861 0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000056 0.003895 0.001082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050813e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 16 16 17 17 18 18 19 19 20 6 15 15 4 5 8 6 7 9 10 21 22 11 23 12 24 11 25 13 26 27 13 28 29 15 16 17 18 30 19 31 20 32 20 33 34 1.5092 1.3975 1.2591 1.4467 1.4513 1.4365 1.51 1.4011 1.4343 1.4342 1.1021 1.1035 1.428 1.0967 1.3972 1.095 1.3946 1.0967 1.3956 1.0967 1.0951 1.4301 1.0955 1.0955 1.4917 1.4194 1.4194 1.4097 1.095 1.4107 1.0933 1.4157 1.0953 1.4155 1.0954 1.0959 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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|-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 6 4 4 5 3 3 6 3 3 9 1 1 1 4 4 21 4 4 11 3 3 12 5 5 11 5 5 13 7 7 9 8 8 13 10 10 12 15 15 16 1 1 2 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 5 8 8 6 7 7 9 10 10 4 21 22 21 22 22 11 23 23 12 24 24 11 25 25 13 26 26 9 27 27 13 28 28 12 29 29 16 17 17 2 14 14 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 117.6091 118.692 122.9541 118.3538 121.5918 119.6574 118.7498 119.6151 119.4079 120.9766 109.9172 104.4152 107.6955 110.7949 113.8209 109.7317 121.5018 119.2568 119.241 120.8493 119.9758 119.1749 120.659 118.8575 120.4834 120.8507 118.7133 120.4359 119.8737 119.6836 120.4427 120.6704 119.7298 119.5998 119.8676 120.3595 119.7729 118.0066 122.0017 119.9915 123.2959 111.8953 124.8088 119.9921 118.6262 121.3817 119.7799 119.1884 121.0312 120.0058 119.9386 120.0556 120.1786 119.8447 119.9767 120.0521 119.9749 119.973 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 6 6 5 5 8 8 4 4 8 8 4 4 5 5 3 3 3 7 7 7 3 3 6 6 3 3 10 10 3 3 9 9 4 4 23 23 3 3 24 24 5 5 25 25 5 5 26 26 8 8 28 28 16 16 17 17 15 15 17 17 15 15 16 16 14 14 30 30 14 14 31 31 16 16 32 32 17 17 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 15 15 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 21 22 2 14 6 7 6 7 9 10 9 10 12 24 12 24 1 21 22 1 21 22 11 23 11 23 11 25 11 25 13 26 13 26 9 27 9 27 13 28 13 28 7 27 7 27 12 29 12 29 10 29 10 29 1 2 1 2 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -123.3982 117.7191 1.1092 1.09 -178.992 179.9745 0.3378 0.1095 -179.5272 -0.1295 -179.8921 179.7417 -0.0209 179.7181 -0.2836 -0.1473 179.851 79.9613 -165.1513 -40.9272 -100.3988 14.4886 138.7127 -0.2899 179.9451 -179.9369 0.2981 -0.1355 -179.9895 179.6233 -0.2308 0.1056 -180.0013 -179.6537 0.2394 0.0223 179.9851 179.7873 -0.2498 0.2331 -179.8667 -179.7652 0.135 0.1927 -179.7699 -179.9557 0.0818 -0.0243 179.9197 -179.9155 0.0285 -0.1463 179.9094 179.9534 0.009 177.7952 -2.2882 -2.3726 177.544 179.9765 -0.0446 0.1408 -179.8803 -179.885 -0.1371 -0.0561 179.6919 -0.1081 179.9214 179.9136 -0.0568 -0.0609 179.8679 -179.8042 0.1247 -0.0088 -179.9465 179.9616 0.0239 0.0938 -179.9685 -179.8349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,13,12,11,10,16,17,9,7,8,6,5,14,4,3,15,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s3;s5;s5;s7s9;s8;s10s12;;s1s2s14;s14;s14;s16;s17;s18s19;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260325 0.000000 3.328379 3.747776 0.000000 2.397971 3.606754 1.437780 0.000000 4.548103 5.084546 1.421034 2.459004 0.000000 1.463409 2.707963 2.559778 1.503446 3.847067 0.000000 3.147286 4.824496 2.440580 1.378327 2.811970 2.482522 0.000000 3.629488 3.120681 1.431969 2.519754 2.452163 2.988999 3.765700 0.000000 4.982561 6.030645 2.466342 2.820294 1.430826 4.323015 2.423143 3.764699 0.000000 5.676048 5.760402 2.464671 3.770879 1.432163 5.024050 4.244119 2.810044 2.489086 0.000000 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6.245618 2.491506 3.803416 1.434234 5.072221 4.271503 2.837815 2.496363 0.000000 4.623225 6.362734 2.863358 2.468401 2.458117 3.836137 1.427971 4.298894 1.394645 3.770583 0.000000 4.741475 4.487840 2.464547 3.803631 2.843252 4.417365 4.926049 1.397220 4.277534 2.445525 5.127375 0.000000 5.692095 5.812800 2.863300 4.309367 2.461200 5.284795 5.124331 2.456801 3.773012 1.395578 4.919206 1.430088 0.000000 2.394408 2.440266 5.081656 4.715213 6.310694 3.800767 5.681556 4.722577 7.055161 7.050012 6.791761 5.674687 6.785052 0.000000 1.397509 1.259070 3.975784 3.552539 5.337796 2.487125 4.665563 3.622502 6.129374 6.160133 5.858106 4.750855 5.925608 1.491750 0.000000 3.698481 2.885705 6.145932 5.943859 7.388460 4.976672 7.010796 5.517788 8.268451 7.961097 8.109417 6.275179 7.482763 1.419405 2.495712 0.000000 2.767126 3.712301 5.450223 4.964467 6.497987 4.274254 5.648778 5.390476 7.022480 7.316543 6.656319 6.348049 7.256900 1.419360 2.546376 2.458337 0.000000 4.844045 4.294470 7.313897 7.121931 8.463980 6.228868 8.094770 6.726278 9.293864 8.987588 9.134912 7.386067 8.513133 2.449977 3.797307 1.409692 2.833593 0.000000 4.177648 4.886595 6.740576 6.329219 7.700037 5.684602 6.951292 6.621648 8.207226 8.422354 7.876256 7.446884 8.314670 2.448169 3.829958 2.829527 1.410682 2.452516 0.000000 5.036227 5.121450 7.572790 7.287577 8.603205 6.526223 8.070589 7.208552 9.268197 9.196811 9.033849 7.912901 8.892034 2.827201 4.318323 2.446936 2.449724 1.415703 1.415476 0.000000 2.078576 3.503911 3.479279 2.162477 4.646829 1.102057 2.598327 4.082173 4.840016 5.930567 4.020878 5.474893 6.273611 4.323711 3.132644 5.524801 4.653639 6.722375 6.028824 6.937019 0.000000 2.123213 2.279107 2.832194 2.200889 4.233739 1.103516 3.362509 2.819429 4.932645 5.226969 4.595388 4.153397 5.201576 3.976664 2.499432 4.917365 4.768060 6.272727 6.156602 6.799201 1.803733 0.000000 3.499454 5.452040 3.455389 2.160509 3.933958 2.688563 1.096720 4.688048 3.429244 5.368177 2.184471 5.907837 6.197944 5.813771 4.857740 7.177806 5.685938 8.224440 6.963926 8.133463 2.322393 3.627149 0.000000 2.951454 2.426702 2.198704 2.783202 3.478231 2.674690 4.173374 1.095023 4.686293 3.932624 4.961736 2.154754 3.443470 4.010950 2.812948 4.695237 4.899883 5.985472 6.146203 6.611292 3.743763 2.209198 4.886957 0.000000 6.148237 7.559924 3.482098 3.951426 2.185918 5.460514 3.443009 4.663446 1.096667 2.715158 2.167825 4.904799 4.105983 8.041616 7.174194 9.238952 7.944332 10.216059 9.064330 10.139031 5.913974 6.011933 4.340885 5.632450 0.000000 6.580622 7.332003 3.479223 4.674717 2.184311 6.034905 4.897811 3.934520 2.712613 1.096724 4.102227 3.445396 2.168209 8.036685 7.199708 8.967611 8.202088 9.940982 9.256974 10.074138 6.825219 6.252506 5.975303 5.029348 2.468566 0.000000 5.449605 7.323602 3.958347 3.450837 3.454091 4.693526 2.187967 5.393999 2.166105 4.659641 1.095118 6.197221 5.894920 7.622700 6.753856 8.981534 7.355861 9.954745 8.520327 9.751421 4.681976 5.509439 2.506025 6.040288 2.505842 4.806572 0.000000 5.249808 4.514356 3.455255 4.690869 3.938707 5.056654 5.905082 2.161111 5.372995 3.433064 6.198895 1.095479 2.189261 5.802393 4.968208 6.158445 6.630231 7.238029 7.641426 7.914587 6.131635 4.622858 6.838104 2.474284 5.981912 4.345529 7.276062 0.000000 6.708016 6.661937 3.958724 5.404872 3.456213 6.353207 6.193799 3.442800 4.660235 2.166386 5.893757 2.191163 1.095509 7.615578 6.836533 8.194301 8.105638 9.160030 9.079783 9.569659 7.354535 6.213752 7.274722 4.337174 4.807919 2.504845 6.818889 2.515177 0.000000 4.038855 2.542409 6.227390 6.121027 7.529445 5.085794 7.306602 5.411766 8.522080 8.023829 8.430226 6.098013 7.408497 2.168637 2.668340 1.094997 3.440814 2.189492 3.924265 3.448714 5.680399 4.785231 7.523371 4.474800 9.509218 9.070046 9.360218 5.837630 8.075286 0.000000 2.400572 4.017403 4.965125 4.328395 5.915504 3.808798 4.806668 5.188506 6.257121 6.863996 5.776134 6.235551 7.006918 2.173372 2.760626 3.443225 1.093327 3.926802 2.185303 3.446952 4.091973 4.522298 4.784311 4.854143 7.164123 7.693576 6.397039 6.691747 7.920667 4.332334 0.000000 5.821414 4.956176 8.185946 8.069749 9.345092 7.145179 9.101499 7.471452 10.247985 9.779143 10.143656 8.024334 9.190026 3.442740 4.669195 2.174399 3.928872 1.095281 3.445049 2.181067 7.655453 7.077549 9.252407 6.687075 11.163991 10.739728 10.991055 7.744289 9.760635 2.526562 5.022079 0.000000 4.820367 5.849274 7.261113 6.798531 8.089015 6.290258 7.234393 7.303955 8.443786 8.841668 8.057905 8.123213 8.861564 3.441023 4.717060 3.924872 2.174338 3.444612 1.095351 2.180073 6.552848 6.895366 7.188127 6.941142 9.233307 9.594088 8.591533 8.403222 9.626201 5.019604 2.519434 4.349468 0.000000 6.104917 6.195858 8.594368 8.329027 9.568879 7.602537 9.064403 8.231580 10.207617 10.119152 9.982829 8.871396 9.806632 3.923068 5.414129 3.439234 3.441481 2.180684 2.180459 1.095866 7.989081 7.894131 9.109742 7.662601 11.039628 10.958408 10.663840 8.841496 10.435225 4.356959 4.353395 2.511782 2.510252 0.000000 0.6325221 0.1798829 0.1653004 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= 218 218 219 220 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9637 LenP2D= 31150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.368853185020 -843.400710734101 -0.031857549081 -843.544127212315 -0.143416478214 -843.120066636388 0.424060575928 -843.632159314793 -0.512092678406 -843.662442281071 -0.030282966278 -843.664287944808 -0.001845663737 -843.664335595719 -0.000047650911 -843.664349504804 -0.000013909085 -843.664352776428 -0.000003271624 -843.664416296549 -0.000063520120 -843.664416632601 -0.000000336052 -843.664416480840 0.000000151760 -843.664416735298 -0.000000254458 -843.664416748311 -0.000000013012 -843.664416749077 -0.000000000766 -843.664416749194 -0.000000000117 -843.664416749201 -0.000000000007 -843.664416749 18 8.403544136262e+02 -4.746723500818e+03 1.671776142573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05695618e-01 -1.60796392e-01 7.00983385e-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 8 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 1 1 0.009571935 -0.007850046 0.014629343 -0.009538190 0.033797981 -0.058359633 0.009175722 -0.002988153 -0.007172197 0.001651246 0.000898480 -0.014700648 -0.013211848 0.005089967 0.010131513 -0.004433887 -0.009861078 -0.007549764 -0.005794448 -0.007493310 0.011027192 0.013386864 -0.015593619 -0.002394989 -0.008117027 0.013451576 -0.004008540 -0.003634505 -0.009903238 0.012105471 0.007372026 -0.014281525 0.007173923 -0.007712455 0.014057499 -0.004692480 0.002100884 0.011702945 -0.012205657 -0.005120072 0.002031585 -0.007632025 0.016486159 -0.022173009 0.044001471 -0.000801976 0.004949982 -0.008772293 -0.006160547 -0.008735245 0.006792875 0.005982370 0.006894743 -0.004708733 0.000191775 -0.004479775 0.008360816 0.009739997 0.003407787 0.006208004 -0.006226917 0.001693232 -0.000293740 0.000684150 -0.002592381 0.004078423 0.002773317 -0.003744989 -0.001110065 -0.002272625 0.003115856 0.000425977 -0.003988037 0.001147276 0.002765253 -0.004155033 0.001304022 0.003061929 -0.002044631 -0.002023783 0.003710681 0.001946759 0.001772948 -0.003349478 -0.003128015 0.003889103 -0.000184659 -0.001343805 -0.000251485 -0.001137873 -0.000049233 0.000418939 -0.000773787 0.002857195 0.002780312 -0.001456049 0.000661582 -0.001552625 0.003925251 0.003151270 0.001120027 0.002104489 0.058359633 0.010643927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.675318908128 -843.675940886635 -0.000621978507 -843.675940911486 -0.000000024851 -843.675942649938 -0.000001738452 -843.676138994199 -0.000196344261 -843.676138650594 0.000000343605 -843.676139206930 -0.000000556336 -843.676139240245 -0.000000033315 -843.676139277130 -0.000000036885 -843.676139279965 -0.000000002835 -843.676139280065 -0.000000000100 -843.676139280071 -0.000000000006 -843.676139280 12 8.393895693816e+02 -4.699201603258e+03 1.648562130848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.12174 1.17435 0.81390 0.75390 0.47112 0.86410 0.83373 0.91306 0.00632 0.11961 -0.17467 1.17462 0.81384 0.80666 0.23631 0.83623 0.75881 0.85166 0.09228 0.12310 0.09153 1.17441 0.81402 0.75587 0.55887 0.86449 0.78780 0.95014 0.08078 0.16760 0.18841 1.17441 0.81400 0.75574 0.56558 0.88989 0.80353 0.90901 0.14289 0.20873 0.07237 1.17441 0.81416 0.75598 0.52098 0.88373 0.81263 0.91013 0.13257 0.21569 -0.00094 1.17441 0.81415 0.75584 0.51928 0.86797 0.80333 0.93461 0.03191 0.15625 0.15952 1.17445 0.81415 0.75989 0.52553 0.88303 0.79574 0.91327 0.15403 0.17903 0.02290 0.51545 0.25092 0.50628 0.23954 0.51631 0.24887 0.51342 0.20932 0.51566 0.24478 0.51590 0.24694 0.51602 0.25473 0.51586 0.25254 0.51601 0.25497 0.51056 0.22005 0.51156 0.21496 0.51531 0.25145 0.51534 0.25304 0.51540 0.25228 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 O 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 H H -0.279506 -0.275979 0.174728 0.433574 0.410327 -0.514969 -0.431993 -0.381970 -0.446047 -0.434013 -0.249553 -0.274338 -0.239169 0.224585 0.214959 -0.342394 -0.336132 -0.219330 -0.217271 -0.222028 0.233629 0.254182 0.234814 0.277260 0.239560 0.237163 0.229252 0.231602 0.229020 0.269385 0.273474 0.233241 0.231614 0.232319 0.00000 7.23449249e-04 -1.59891014e-02 8.14408317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0018 -0.0406 2.0700 2.0704 -98.2197 -105.7759 -115.0779 3.6909 0.4240 -4.3770 8.1381 0.5820 -8.7201 3.6909 0.4240 -4.3770 43.5273 -20.4014 21.0314 -14.2684 54.7654 50.2385 11.7279 -3.3690 -9.7145 9.4035 -6297.6614 -1321.3025 -1015.1332 -56.0943 -158.2256 -257.9468 86.1053 -19.5678 126.6855 -1287.2456 -1213.4455 -376.2605 18.2392 -46.1563 -41.0306 0 -843.6761393 7.741E-9 1.022E-4 6.0504954,0.4326662,-6.4831616,2.7440627,0.3152554,-3.2542106 C01 [X(C18H14O2)] 0.0007234 -0.0159891 0.8144083 @ -0.000415473 -0.000410565 0.000015698 -0.000077868 -0.000034423 -0.000114255 0.000043173 -0.000011952 0.000008910 -0.000098133 0.000147243 -0.000140446 0.000000962 0.000001753 0.000013432 0.000524409 0.000247989 0.000257712 -0.000025825 0.000009545 0.000016724 0.000050552 -0.000148578 0.000052721 -0.000038011 0.000031561 0.000008274 -0.000017744 -0.000055319 0.000036469 -0.000044691 -0.000087988 0.000004995 -0.000078088 0.000047766 0.000017647 0.000032627 0.000064869 -0.000057842 -0.000011067 -0.000044127 0.000105899 0.000223039 0.000258794 -0.000165682 -0.000010279 -0.000005002 -0.000049019 -0.000018197 0.000012577 0.000017822 0.000004478 0.000018299 -0.000003330 0.000004446 -0.000002712 -0.000025013 0.000020632 0.000006179 0.000008703 -0.000074252 -0.000036287 0.000014164 -0.000046590 0.000064204 -0.000028460 0.000007381 -0.000036099 0.000015676 -0.000002806 -0.000042588 -0.000023590 -0.000002791 0.000021466 0.000003500 -0.000010385 -0.000022160 0.000023174 0.000028462 -0.000020159 -0.000000083 0.000006085 0.000013314 -0.000009403 0.000011709 0.000008493 -0.000004468 -0.000000519 0.000005254 -0.000000167 0.000007644 -0.000011061 -0.000008144 0.000007206 0.000003278 -0.000011549 -0.000002792 0.000001318 0.000012836 0.000002708 0.000005118 0.000007095 248.19139999999987 AuxInfo=1/0/N:20,18,19,13,12,11,10,16,17,9,7,8,6,5,14,4,3,15,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s3;s5;s5;s7s9;s8;s10s12;;s1s2s14;s14;s14;s16;s17;s18s19;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000186023 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,19,13,12,11,10,16,17,9,7,8,6,5,14,4,3,15,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s3;s5;s5;s7s9;s8;s10s12;;s1s2s14;s14;s14;s16;s17;s18s19;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21577.inp" -scrdir="/scratch/" chk=000186023-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 000186023 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 16 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 1 1 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 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 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 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| 0.000595 0.000113 0.040749 0.015138 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.029191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.5737652488 228 536 228 69 69 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 34 34 34 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 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,13,12,11,10,16,17,9,7,8,6,5,14,4,3,15,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s3;s5;s5;s7s9;s8;s10s12;;s1s2s14;s14;s14;s16;s17;s18s19;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338836 0.000000 3.265283 4.137583 0.000000 2.471985 3.915662 1.446680 0.000000 4.548669 5.560464 1.451338 2.493056 0.000000 1.509243 2.802749 2.581054 1.510022 3.893813 0.000000 3.381002 5.181342 2.462079 1.401090 2.837301 2.505681 0.000000 3.442646 3.461448 1.436460 2.533205 2.479918 3.020198 3.795331 0.000000 5.087077 6.514085 2.494198 2.854773 1.434307 4.363887 2.442958 3.792658 0.000000 5.608137 6.245618 2.491506 3.803416 1.434234 5.072222 4.271503 2.837815 2.496362 0.000000 4.623225 6.362734 2.863358 2.468401 2.458116 3.836138 1.427972 4.298893 1.394645 3.770582 0.000000 4.741474 4.487840 2.464547 3.803630 2.843252 4.417365 4.926048 1.397220 4.277534 2.445525 5.127374 0.000000 5.692095 5.812800 2.863300 4.309367 2.461200 5.284795 5.124330 2.456802 3.773011 1.395578 4.919206 1.430087 0.000000 2.394407 2.440266 5.081656 4.715212 6.310694 3.800766 5.681555 4.722576 7.055161 7.050012 6.791761 5.674686 6.785052 0.000000 1.397509 1.259070 3.975785 3.552539 5.337796 2.487125 4.665562 3.622502 6.129374 6.160133 5.858106 4.750855 5.925608 1.491749 0.000000 3.698481 2.885706 6.145932 5.943859 7.388460 4.976673 7.010796 5.517788 8.268452 7.961098 8.109417 6.275179 7.482764 1.419406 2.495712 0.000000 2.767126 3.712302 5.450223 4.964466 6.497987 4.274253 5.648777 5.390475 7.022480 7.316543 6.656318 6.348049 7.256900 1.419360 2.546376 2.458338 0.000000 4.844044 4.294470 7.313897 7.121931 8.463979 6.228868 8.094769 6.726277 9.293864 8.987587 9.134911 7.386066 8.513133 2.449977 3.797306 1.409691 2.833593 0.000000 4.177647 4.886595 6.740576 6.329218 7.700036 5.684601 6.951292 6.621647 8.207226 8.422353 7.876256 7.446883 8.314670 2.448169 3.829957 2.829526 1.410681 2.452516 0.000000 5.036227 5.121451 7.572790 7.287577 8.603205 6.526223 8.070589 7.208552 9.268198 9.196811 9.033849 7.912901 8.892034 2.827202 4.318323 2.446936 2.449725 1.415703 1.415476 0.000000 2.078576 3.503911 3.479279 2.162477 4.646829 1.102057 2.598326 4.082173 4.840017 5.930567 4.020878 5.474893 6.273611 4.323711 3.132645 5.524802 4.653639 6.722375 6.028824 6.937019 0.000000 2.123212 2.279106 2.832193 2.200888 4.233739 1.103516 3.362508 2.819428 4.932646 5.226969 4.595389 4.153396 5.201575 3.976663 2.499432 4.917365 4.768060 6.272726 6.156601 6.799201 1.803734 0.000000 3.499454 5.452040 3.455389 2.160509 3.933957 2.688563 1.096720 4.688048 3.429245 5.368178 2.184471 5.907836 6.197944 5.813770 4.857740 7.177806 5.685938 8.224440 6.963925 8.133463 2.322392 3.627149 0.000000 2.951454 2.426702 2.198703 2.783201 3.478230 2.674690 4.173374 1.095022 4.686293 3.932624 4.961735 2.154754 3.443470 4.010950 2.812948 4.695238 4.899883 5.985472 6.146202 6.611292 3.743764 2.209197 4.886957 0.000000 6.148237 7.559923 3.482098 3.951426 2.185917 5.460514 3.443009 4.663445 1.096665 2.715158 2.167824 4.904799 4.105982 8.041615 7.174193 9.238952 7.944332 10.216058 9.064329 10.139031 5.913973 6.011933 4.340885 5.632449 0.000000 6.580622 7.332003 3.479224 4.674717 2.184312 6.034906 4.897812 3.934521 2.712613 1.096725 4.102227 3.445396 2.168209 8.036685 7.199709 8.967611 8.202088 9.940982 9.256974 10.074138 6.825219 6.252506 5.975303 5.029348 2.468566 0.000000 5.449606 7.323602 3.958347 3.450837 3.454091 4.693527 2.187968 5.393999 2.166105 4.659641 1.095118 6.197220 5.894920 7.622700 6.753857 8.981534 7.355860 9.954745 8.520327 9.751422 4.681975 5.509439 2.506025 6.040288 2.505841 4.806572 0.000000 5.249808 4.514356 3.455256 4.690869 3.938708 5.056655 5.905082 2.161112 5.372995 3.433064 6.198895 1.095480 2.189262 5.802393 4.968208 6.158445 6.630231 7.238029 7.641425 7.914587 6.131635 4.622858 6.838104 2.474284 5.981912 4.345529 7.276062 0.000000 6.708016 6.661937 3.958725 5.404873 3.456214 6.353208 6.193800 3.442801 4.660235 2.166386 5.893757 2.191164 1.095509 7.615578 6.836533 8.194302 8.105639 9.160031 9.079783 9.569660 7.354536 6.213752 7.274722 4.337175 4.807919 2.504845 6.818889 2.515178 0.000000 4.038854 2.542409 6.227391 6.121026 7.529445 5.085793 7.306601 5.411766 8.522080 8.023829 8.430226 6.098013 7.408497 2.168637 2.668340 1.094997 3.440814 2.189492 3.924264 3.448714 5.680399 4.785231 7.523371 4.474800 9.509217 9.070046 9.360218 5.837630 8.075287 0.000000 2.400572 4.017403 4.965125 4.328394 5.915504 3.808797 4.806667 5.188505 6.257121 6.863995 5.776133 6.235550 7.006918 2.173372 2.760625 3.443225 1.093327 3.926801 2.185303 3.446953 4.091972 4.522297 4.784310 4.854142 7.164122 7.693576 6.397039 6.691746 7.920668 4.332333 0.000000 5.821413 4.956177 8.185946 8.069749 9.345092 7.145179 9.101499 7.471452 10.247985 9.779143 10.143656 8.024333 9.190026 3.442741 4.669195 2.174399 3.928873 1.095281 3.445049 2.181068 7.655453 7.077549 9.252407 6.687075 11.163991 10.739729 10.991056 7.744289 9.760636 2.526562 5.022079 0.000000 4.820367 5.849275 7.261113 6.798531 8.089015 6.290258 7.234393 7.303954 8.443786 8.841668 8.057906 8.123212 8.861564 3.441023 4.717059 3.924871 2.174338 3.444611 1.095351 2.180072 6.552848 6.895365 7.188126 6.941141 9.233307 9.594089 8.591534 8.403222 9.626201 5.019604 2.519435 4.349468 0.000000 6.104918 6.195859 8.594368 8.329027 9.568879 7.602538 9.064403 8.231580 10.207617 10.119152 9.982830 8.871396 9.806632 3.923069 5.414129 3.439234 3.441482 2.180685 2.180460 1.095867 7.989082 7.894131 9.109742 7.662602 11.039629 10.958408 10.663841 8.841496 10.435225 4.356960 4.353395 2.511783 2.510252 0.000000 C18H14O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,13,12,11,10,16,17,9,7,8,6,5,14,4,3,15,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s3;s5;s5;s7s9;s8;s10s12;;s1s2s14;s14;s14;s16;s17;s18s19;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6325222 0.1798829 0.1653004 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= 11026 NPrTT= 57078 LenC2= 9637 LenP2D= 31150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.392810341264 -843.376628910815 0.016181430449 -843.524278292093 -0.147649381278 -843.208282765240 0.315995526853 -843.650678955019 -0.442396189780 -843.673216690124 -0.022537735104 -843.675932708527 -0.002716018403 -843.676053113794 -0.000120405267 -843.676069276106 -0.000016162312 -843.676073611321 -0.000004335215 -843.676107638161 -0.000034026840 -843.676108379771 -0.000000741609 -843.676108207760 0.000000172011 -843.676108649965 -0.000000442205 -843.676108681192 -0.000000031227 -843.676108683051 -0.000000001859 -843.676108683350 -0.000000000299 -843.676108683367 -0.000000000017 -843.676108683355 0.000000000012 -843.676108683 19 8.393898723566e+02 -4.699202394283e+03 1.648562647994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789228. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 5.85D+02 1.40D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.24D+02 2.12D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.25D-01 8.63D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.08D-04 1.72D-03. 82 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 8.13D-08 2.74D-05. 11 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 7.09D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.26D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.523 -19.457 218.453 -9.971 11.699 143.560 402.249 -54.656 494.338 -42.243 50.907 295.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2664.700S 2017-10-10T03:19:40.000+02:00 -18.80516 -18.75967 -10.02961 -9.95797 -9.92921 -9.92133 -9.92087 -9.92049 -9.91958 -9.91732 -9.91710 -9.91666 -9.91662 -9.91235 -9.91149 -9.91099 -9.90843 -9.90802 -9.90703 -9.90287 -1.00390 -0.92751 -0.79891 -0.78842 -0.75110 -0.72238 -0.70076 -0.68531 -0.67438 -0.66938 -0.63346 -0.58037 -0.56384 -0.55721 -0.55488 -0.53102 -0.50645 -0.48208 -0.46583 -0.45955 -0.44737 -0.43985 -0.42099 -0.41557 -0.40524 -0.39685 -0.39284 -0.38314 -0.38119 -0.37796 -0.37359 -0.36199 -0.35362 -0.35051 -0.33319 -0.32812 -0.32150 -0.31364 -0.30170 -0.29733 -0.29422 -0.29040 -0.26180 -0.25237 -0.23749 -0.23632 -0.23219 -0.22516 -0.19792 -0.08780 -0.07629 -0.04643 -0.04466 -0.01945 0.00204 0.04029 0.06611 0.09508 0.09925 0.10232 0.10350 0.11313 0.12200 0.12506 0.13020 0.13215 0.13805 0.13853 0.14410 0.15032 0.15481 0.15846 0.16431 0.18180 0.19417 0.19860 0.20470 0.21098 0.21927 0.22207 0.23699 0.24000 0.24734 0.25613 0.25779 0.26605 0.26700 0.27451 0.27947 0.28580 0.29405 0.29668 0.30564 0.31970 0.32181 0.32584 0.32991 0.33715 0.34032 0.35149 0.35484 0.35614 0.35986 0.36607 0.37247 0.37535 0.37791 0.38218 0.38541 0.38956 0.39303 0.39528 0.40154 0.40358 0.40676 0.41112 0.41877 0.42405 0.42887 0.43213 0.44723 0.45833 0.46423 0.47055 0.47431 0.47995 0.49816 0.50262 0.51860 0.53733 0.55312 0.57171 0.57960 0.58263 0.59882 0.60722 0.60901 0.62159 0.62918 0.64008 0.65660 0.66461 0.67982 0.70480 0.70722 0.72915 0.74294 0.76964 0.77903 0.79414 0.80376 0.83312 0.84925 0.87614 0.88801 0.90245 0.91637 0.92947 0.93915 0.94514 0.96044 0.97351 0.98613 0.99380 1.00681 1.01857 1.04467 1.06146 1.09118 1.11520 1.12193 1.13469 1.16597 1.17317 1.18572 1.20157 1.23892 1.24157 1.26863 1.27749 1.29518 1.31521 1.39448 1.44712 1.47752 1.49634 1.71249 1.80433 22.25774 22.29143 22.47367 22.47688 22.54552 22.55186 22.57299 22.58349 22.60822 22.60950 22.65781 22.66974 22.67345 22.69640 22.71973 22.76454 22.77003 22.79349 41.52923 41.56601 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 O 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 H H -0.279523 -0.275992 0.174691 0.433527 0.410183 -0.514921 -0.431968 -0.382114 -0.446002 -0.433925 -0.249548 -0.274282 -0.239186 0.224732 0.215036 -0.342346 -0.336390 -0.219342 -0.217263 -0.222095 0.233615 0.254207 0.234807 0.277341 0.239560 0.237168 0.229264 0.231606 0.229032 0.269363 0.273558 0.233249 0.231599 0.232358 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 C C C C C C C C C C C C C C C C C C -0.279523 -0.275992 0.174691 0.433527 0.410183 -0.027098 -0.197161 -0.104772 -0.206442 -0.196757 -0.020284 -0.042676 -0.010154 0.224732 0.215036 -0.072984 -0.062832 0.013907 0.014336 0.010263 0.00000 -1.34280876e-02 -4.12439992e-01 -7.02297098e-01 2.40522635e+02 -1.94574479e+01 2.18453120e+02 -9.97127894e+00 1.16990145e+01 1.43559628e+02 -5.6449 -4.3295 -0.0008 -0.0007 0.0001 6.3807 17.0009 27.2747 40.2922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9292 27.2509 40.1817 71.0380 108.5511 122.8896 165.7608 178.3494 201.9310 233.8695 268.4426 327.3470 369.9805 403.3975 421.4489 430.3899 440.6646 471.3813 483.0431 492.5777 508.7513 559.0066 598.1029 614.4644 653.8532 658.4635 677.9042 701.0451 705.3885 750.7959 774.4653 785.7254 794.2413 795.3319 819.2880 854.7979 865.1586 874.4910 894.1978 925.3573 956.0572 971.0369 977.0506 989.6320 990.3911 996.9285 1001.9088 1008.7831 1017.6025 1026.6083 1045.7403 1063.0717 1084.3458 1087.3838 1152.3604 1173.7679 1177.1285 1180.8945 1185.5250 1222.5189 1238.5567 1240.1611 1256.5202 1284.3521 1314.5584 1350.4383 1382.9014 1390.3862 1408.3951 1421.7032 1438.3892 1445.7857 1457.6519 1477.4133 1487.9030 1520.6312 1582.7729 1590.4156 1600.9750 1610.2242 1614.6106 1635.0288 3030.2928 3096.7932 3121.3486 3122.5106 3129.4250 3130.4242 3134.3961 3143.0156 3148.8075 3155.5865 3157.9115 3163.5771 3167.5233 3180.3340 5.1618 5.3227 4.3599 7.6089 5.4066 5.4271 4.7648 4.1731 5.2034 6.4240 4.1409 3.6741 5.1321 2.8292 3.9355 3.0434 3.7328 3.3553 5.2413 5.2031 5.3442 4.8145 4.0799 6.4376 5.6385 4.1901 5.0754 1.6346 4.4680 1.3094 5.3450 3.4454 2.4053 2.1447 1.8299 3.4387 1.2445 5.1566 1.8517 1.4678 1.4195 1.3765 2.1044 1.4181 5.9480 1.3868 1.3285 1.3280 3.2982 2.7500 2.6315 2.7446 1.7708 1.8835 1.4137 1.0585 1.1576 1.1285 1.2009 1.2286 2.8166 1.9316 1.7689 1.7151 1.3192 1.4138 2.1217 10.1559 3.1627 5.1190 2.2520 2.3211 2.5381 2.2572 1.1424 3.5698 7.0123 7.4188 5.3125 6.8265 7.9275 6.4472 1.0574 1.1076 1.0864 1.0862 1.0916 1.0855 1.0887 1.0892 1.0948 1.0940 1.0991 1.1006 1.0982 1.0974 0.0009 0.0023 0.0041 0.0226 0.0375 0.0483 0.0771 0.0782 0.1250 0.2070 0.1758 0.2320 0.4139 0.2713 0.4119 0.3322 0.4271 0.4393 0.7205 0.7438 0.8150 0.8864 0.8599 1.4321 1.4203 1.0704 1.3742 0.4733 1.3098 0.4349 1.8889 1.2532 0.8940 0.7993 0.7237 1.4804 0.5488 2.3234 0.8724 0.7405 0.7644 0.7647 1.1836 0.8183 3.4375 0.8121 0.7857 0.7963 2.0123 1.7076 1.6955 1.8275 1.2268 1.3121 1.1060 0.8592 0.9450 0.9272 0.9945 1.0819 2.5457 1.7504 1.6455 1.6669 1.3432 1.5191 2.3907 11.5675 3.6962 6.0961 2.7452 2.8586 3.1774 2.9028 1.4901 4.8634 10.3501 11.0562 8.0227 10.4285 12.1765 10.1549 5.7206 6.2581 6.2365 6.2398 6.2988 6.2671 6.3018 6.3393 6.3955 6.4185 6.4579 6.4896 6.4921 6.5395 0.6022 0.1990 0.2975 2.8399 0.1432 0.9070 0.5351 2.1808 1.1636 7.2187 2.8696 11.5302 0.4730 0.0163 3.2593 2.7190 0.4928 1.1363 15.0795 6.8366 2.6146 3.1789 9.8440 0.7088 2.0166 4.2813 17.6773 84.2710 10.9469 1.4827 3.9469 19.3173 47.5183 29.1874 97.1768 28.3840 0.0404 40.4631 1.6383 0.6791 4.0778 1.6815 3.7631 3.6860 2.0370 0.0558 0.2090 0.3652 149.1355 5.8852 181.8084 26.4739 5.8208 17.2998 2.6889 0.7974 10.8913 48.0982 2.1337 7.2269 263.3281 65.3766 3.2053 0.7925 2.3765 29.4164 6.8644 3.0540 2.0745 0.0922 15.8491 1.8635 0.3617 8.8110 21.3398 14.7948 55.8024 0.9006 3.9993 26.5207 112.6145 0.2934 32.6434 10.3605 2.2270 1.0001 18.8943 0.2357 17.6295 11.0837 9.5421 16.1723 37.4645 28.2524 22.5334 8.0147 8 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 1 1 -0.03 -0.01 0.01 0.06 0.14 -0.15 0.03 0.02 0.03 -0.02 0.02 -0.03 0.02 0.01 0.01 -0.01 0.02 -0.01 -0.08 0.01 -0.10 0.09 0.03 0.09 -0.04 0.01 -0.06 0.07 0.01 0.07 -0.09 0.00 -0.12 0.14 0.03 0.15 0.13 0.02 0.14 -0.02 -0.01 -0.03 0.01 0.05 -0.07 0.03 0.06 -0.11 -0.09 -0.14 0.09 0.00 0.01 -0.07 -0.12 -0.20 0.13 -0.08 -0.12 0.05 0.01 0.03 0.00 -0.01 0.03 -0.02 -0.11 0.01 -0.14 0.09 0.04 0.10 -0.05 0.00 -0.07 0.06 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