Gaussian 09 GINC-KIMIK2070 CBGUSER 000126648 EM64L-G09RevD.01 30-Jun-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 268.17949999999985 0 1 AuxInfo=1/0/N:20,21,18,19,17,13,16,14,15,11,7,12,8,9,10,6,5,4,2,3,1/E:(1,2)(8,9)(14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s5;s6;s4s7s11;s7;s9;s10;s8;s14s15;s13;s16s18;s2;s3;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11753.inp" -scrdir="/scratch/" chk=000126648.chk nprocshared=4 mem=3GB #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 000126648 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 9 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 6 8 9 20 10 21 12 6 9 10 11 8 12 13 16 14 15 12 22 18 23 17 24 17 25 19 26 27 19 28 29 30 31 32 33 34 35 1.3866 1.3719 1.3639 1.4256 1.3637 1.4254 1.2232 1.4767 1.3997 1.3998 1.3425 1.3938 1.471 1.3967 1.3951 1.395 1.3948 1.4769 1.0841 1.3953 1.0863 1.3948 1.0866 1.3949 1.0843 1.3951 1.0866 1.0862 1.3957 1.0863 1.0862 1.0942 1.0934 1.0945 1.0954 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 9 10 6 6 9 1 1 5 8 8 12 1 1 7 2 2 5 3 3 5 6 6 12 4 4 7 7 7 18 9 9 17 10 10 17 8 8 19 14 14 15 13 13 19 16 16 18 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 20 21 9 10 10 5 11 11 12 13 13 7 16 16 5 14 14 5 15 15 12 22 22 7 11 11 18 23 23 17 24 24 17 25 25 19 26 26 15 27 27 19 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.4376 116.9651 116.9772 120.3276 120.3523 119.3201 113.9646 124.2709 121.7571 118.8392 120.3894 120.7713 122.8672 117.1537 119.9791 120.981 118.6781 120.3409 120.9739 118.6939 120.3322 119.3647 122.7663 117.8688 122.3371 121.4462 116.2165 119.5122 121.3487 119.1391 120.0 120.4336 119.5664 120.0097 124.3697 115.6206 119.8075 120.5477 119.6448 119.9971 119.9243 120.0786 120.1806 119.9315 119.8879 120.1312 119.9438 119.925 109.1056 108.38 112.4985 108.6942 109.2471 108.8431 111.7187 111.7248 107.0271 112.5423 106.7007 106.7063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 20 20 9 9 9 21 21 10 10 10 9 9 10 10 6 6 10 10 6 6 9 9 1 1 5 5 12 12 13 13 8 8 13 13 8 8 12 12 1 1 7 7 2 2 5 5 3 3 5 5 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 25 8 8 26 26 13 13 28 28 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 8 8 9 9 20 20 20 10 10 21 21 21 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 5 11 7 16 5 14 30 31 32 5 15 33 34 35 1 11 1 11 2 14 2 14 3 15 3 15 12 22 12 22 1 16 1 16 4 11 4 11 18 23 18 23 19 26 19 26 17 24 17 24 17 25 17 25 4 7 4 7 19 28 19 28 15 27 15 27 14 27 14 27 18 29 18 29 16 29 16 29 -179.7918 -0.7669 0.4028 -179.6423 -89.9989 90.0761 -91.4334 150.3679 29.9704 179.9966 -0.0522 63.5678 -63.5118 -179.977 -90.9504 89.9973 89.022 -90.0303 0.0538 179.9775 -179.9189 0.0048 -0.0334 -179.9838 179.9393 -0.0112 0.6237 -179.1941 179.5758 -0.242 0.054 -179.8996 179.9722 0.0185 179.7116 -0.1931 -0.2062 179.889 0.0132 -179.9865 179.9298 -0.0699 -179.9914 0.0243 -0.0352 179.9805 179.9213 -0.024 -0.0042 -179.9495 -179.9347 0.0369 0.0169 179.9885 179.9667 -0.1276 -0.2066 179.6991 -0.0283 179.9954 179.9714 -0.005 0.0098 -179.9806 179.9555 -0.0349 -0.0161 179.9743 -179.9901 0.0003 0.0202 -179.9828 -179.9954 0.0017 0.0117 -179.9854 179.988 -0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10569 LenP2D= 34109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.50D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00410 0.01270 0.01306 0.01454 0.01745 0.01791 0.01906 0.01929 0.02035 0.02064 0.02124 0.02137 0.02140 0.02143 0.02147 0.02148 0.02151 0.02152 0.02154 0.02155 0.02158 0.02166 0.02271 0.02389 0.02644 0.03288 0.04101 0.10148 0.10312 0.10747 0.10834 0.14338 0.15762 0.15952 0.15998 0.16000 0.16002 0.16003 0.16055 0.16063 0.16119 0.16208 0.16286 0.16582 0.16882 0.21425 0.22004 0.22158 0.22478 0.23172 0.23492 0.24115 0.24569 0.24910 0.24982 0.25027 0.25061 0.25418 0.26002 0.30805 0.32760 0.33942 0.34191 0.34203 0.34261 0.34384 0.34568 0.34685 0.34925 0.35210 0.35236 0.35252 0.35253 0.35273 0.35419 0.35453 0.35840 0.36107 0.40704 0.41145 0.42250 0.42565 0.43853 0.44187 0.45201 0.45946 0.46210 0.46334 0.46463 0.46850 0.47274 0.48715 0.49089 0.50623 0.54310 0.56707 0.58892 0.89208 RFO step: Lambda=-1.02144213D-07. 1 2 0.00080126 0.00000057 0.00000022 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.65619 2.65715 2.64053 2.76917 2.64325 2.77046 2.41379 2.80152 2.69609 2.69432 2.59779 2.68280 2.81531 2.68314 2.66960 2.67840 2.67967 2.76892 2.06288 2.65459 2.06961 2.66307 2.06458 2.66223 2.06464 2.65839 2.06700 2.07028 2.68919 2.06920 2.07010 2.09172 2.07776 2.09216 2.09175 2.09177 2.07768 2.07439 2.06058 2.06064 2.10655 2.11289 2.06374 1.95696 2.12575 2.20043 2.09763 2.06468 2.12087 2.12658 2.02888 2.12768 2.01098 2.15783 2.11395 2.01665 2.15425 2.11221 2.14557 2.07693 2.06067 2.13860 2.14898 1.99558 2.10483 2.04715 2.13120 2.07748 2.11300 2.09267 2.07926 2.11149 2.09242 2.07127 2.08184 2.13007 2.11950 2.08209 2.08158 2.09375 2.09849 2.09095 2.10416 2.08580 2.09322 1.94208 1.82951 1.94270 1.91575 1.91655 1.91549 1.94197 1.94237 1.82867 1.91652 1.91681 1.91576 3.10843 -0.04163 0.03990 -3.11193 -3.13457 -0.02418 -1.07412 3.13943 1.06978 -3.11222 0.01634 1.06360 -1.07993 3.13395 -1.01462 2.13588 2.12982 -1.00287 -0.05145 3.12049 3.08738 -0.02386 0.00366 -3.12524 -3.13516 0.01913 0.01271 -3.12447 -3.13858 0.00742 -0.00968 -3.14045 3.13289 0.00213 3.13149 -0.01820 -0.01112 3.12238 -0.00134 3.14080 3.14125 0.00020 -3.13286 0.00887 -0.00152 3.14021 -3.09636 0.03540 0.01226 -3.13917 -3.13079 0.00588 -0.00293 3.13374 -3.13271 0.01704 0.00451 -3.12893 0.00000 -3.14089 3.14102 0.00013 0.00472 3.14060 -3.12715 0.00873 -0.00933 3.13798 3.13713 0.00125 0.00011 3.14153 3.14156 -0.00020 0.00064 -3.14079 3.14152 0.00010 0.00004 0.00001 -0.00015 -0.00005 0.00003 0.00001 0.00012 -0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00006 -0.00001 -0.00028 -0.00010 0.00005 0.00001 0.00010 -0.00020 -0.00006 0.00013 0.00006 -0.00001 -0.00004 0.00000 0.00000 -0.00005 0.00003 -0.00008 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00004 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0.00025 0.00003 0.00009 0.00005 -0.00013 -0.00003 -0.00008 0.00011 -0.00007 0.00000 0.00007 0.00003 -0.00005 0.00002 0.00014 -0.00011 -0.00003 -0.00003 -0.00008 0.00012 -0.00001 -0.00006 0.00006 -0.00005 -0.00007 0.00012 -0.00002 -0.00004 0.00006 0.00017 -0.00025 0.00007 0.00004 -0.00014 0.00010 -0.00002 -0.00002 0.00004 -0.00017 0.00001 0.00016 0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00010 0.00007 -0.00002 -0.00004 -0.00009 0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00037 0.00031 -0.00018 -0.00015 0.00064 0.00081 -0.00048 -0.00050 -0.00049 0.00123 0.00171 -0.00145 -0.00147 -0.00142 0.00113 0.00119 0.00101 0.00107 -0.00012 -0.00028 0.00000 -0.00016 0.00072 0.00025 0.00060 0.00014 -0.00028 -0.00016 -0.00034 -0.00022 0.00001 -0.00001 0.00002 -0.00001 0.00023 0.00003 0.00023 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00010 -0.00040 0.00008 -0.00023 -0.00053 -0.00045 -0.00003 0.00006 -0.00011 0.00010 -0.00022 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00008 0.00033 0.00038 -0.00005 -0.00010 -0.00014 -0.00019 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 2.65631 2.65714 2.64013 2.76900 2.64331 2.77048 2.41397 2.80132 2.69606 2.69442 2.59785 2.68280 2.81521 2.68315 2.66961 2.67846 2.67963 2.76879 2.06287 2.65457 2.06961 2.66303 2.06462 2.66226 2.06463 2.65837 2.06700 2.07025 2.68920 2.06920 2.07010 2.09177 2.07775 2.09217 2.09174 2.09177 2.07768 2.07440 2.06083 2.06066 2.10664 2.11294 2.06361 1.95693 2.12567 2.20054 2.09756 2.06468 2.12094 2.12661 2.02883 2.12770 2.01112 2.15772 2.11392 2.01662 2.15417 2.11232 2.14557 2.07688 2.06073 2.13854 2.14891 1.99570 2.10481 2.04711 2.13126 2.07765 2.11275 2.09274 2.07929 2.11136 2.09252 2.07125 2.08183 2.13011 2.11933 2.08210 2.08174 2.09377 2.09851 2.09091 2.10416 2.08583 2.09319 1.94205 1.82961 1.94278 1.91573 1.91652 1.91540 1.94198 1.94235 1.82864 1.91654 1.91684 1.91574 3.10880 -0.04132 0.03972 -3.11209 -3.13393 -0.02337 -1.07459 3.13893 1.06929 -3.11098 0.01805 1.06215 -1.08141 3.13253 -1.01348 2.13707 2.13083 -1.00180 -0.05156 3.12022 3.08739 -0.02402 0.00437 -3.12498 -3.13457 0.01926 0.01244 -3.12463 -3.13893 0.00720 -0.00966 -3.14046 3.13291 0.00212 3.13172 -0.01818 -0.01089 3.12240 -0.00134 3.14079 3.14125 0.00020 -3.13287 0.00884 -0.00151 3.14020 -3.09645 0.03499 0.01234 -3.13940 -3.13133 0.00544 -0.00296 3.13380 -3.13281 0.01714 0.00429 -3.12894 0.00000 -3.14089 3.14103 0.00013 0.00475 3.14067 -3.12682 0.00911 -0.00938 3.13788 3.13699 0.00107 0.00010 3.14152 3.14157 -0.00020 0.00064 -3.14077 3.14153 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000019 0.003695 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.290853e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 9 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 6 8 9 20 10 21 12 6 9 10 11 8 12 13 16 14 15 12 22 18 23 17 24 17 25 19 26 27 19 28 29 30 31 32 33 34 35 1.4056 1.4061 1.3973 1.4654 1.3987 1.4661 1.2773 1.4825 1.4267 1.4258 1.3747 1.4197 1.4898 1.4199 1.4127 1.4173 1.418 1.4652 1.0916 1.4047 1.0952 1.4092 1.0925 1.4088 1.0926 1.4068 1.0938 1.0955 1.4231 1.095 1.0955 1.1069 1.0995 1.1071 1.1069 1.1069 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 9 10 6 6 9 1 1 5 8 8 12 1 1 7 2 2 5 3 3 5 6 6 12 4 4 7 7 7 18 9 9 17 10 10 17 8 8 19 14 14 15 13 13 19 16 16 18 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 20 21 9 10 10 5 11 11 12 13 13 7 16 16 5 14 14 5 15 15 12 22 22 7 11 11 18 23 23 17 24 24 17 25 25 19 26 26 15 27 27 19 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.8538 118.0625 118.0657 120.6966 121.0597 118.2435 112.1256 121.7968 126.0756 120.1853 118.2977 121.5169 121.8442 116.2461 121.907 115.2206 123.6346 121.1203 115.5456 123.4294 121.0207 122.9323 118.9995 118.0677 122.5326 123.1275 114.3381 120.598 117.293 122.109 119.0307 121.0658 119.9011 119.1327 120.9797 119.8869 118.6748 119.2809 122.0443 121.4385 119.2949 119.2658 119.9628 120.2348 119.8024 120.5596 119.5077 119.9327 111.2728 104.8234 111.3088 109.7643 109.8104 109.7495 111.2666 111.2895 104.7752 109.8082 109.8253 109.7647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 20 20 9 9 9 21 21 10 10 10 9 9 10 10 6 6 10 10 6 6 9 9 1 1 5 5 12 12 13 13 8 8 13 13 8 8 12 12 1 1 7 7 2 2 5 5 3 3 5 5 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 25 8 8 26 26 13 13 28 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 8 8 9 9 20 20 20 10 10 21 21 21 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 5 11 7 16 5 14 30 31 32 5 15 33 34 35 1 11 1 11 2 14 2 14 3 15 3 15 12 22 12 22 1 16 1 16 4 11 4 11 18 23 18 23 19 26 19 26 17 24 17 24 17 25 17 25 4 7 4 7 19 28 19 28 15 27 15 27 14 27 14 27 18 29 18 29 16 29 16 178.0999 -2.3852 2.2862 -178.3007 -179.5977 -1.3856 -61.5423 179.8763 61.2941 -178.3168 0.936 60.9397 -61.8757 179.5622 -58.1332 122.3769 122.0296 -57.4604 -2.9477 178.7911 176.8941 -1.3672 0.2095 -179.0629 -179.6317 1.0959 0.7284 -179.0188 -179.8275 0.4252 -0.5544 -179.9343 179.5016 0.1218 179.4209 -1.0429 -0.637 178.8992 -0.0766 179.9545 179.9803 0.0114 -179.4997 0.5081 -0.087 179.9207 -177.4081 2.0281 0.7025 -179.8613 -179.3813 0.337 -0.1679 179.5503 -179.4908 0.9761 0.2587 -179.2744 -0.0002 -179.9597 179.9671 0.0077 0.2704 179.9429 -179.1724 0.5 -0.5343 179.7932 179.7443 0.0718 0.0063 179.9966 179.9983 -0.0114 0.0365 -179.9537 179.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:20,21,18,19,17,13,16,14,15,11,7,12,8,9,10,6,5,4,2,3,1/E:(1,2)(8,9)(14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s5;s6;s4s7s11;s7;s9;s10;s8;s14s15;s13;s16s18;s2;s3;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.444114 0.000000 3.414876 4.809004 0.000000 4.074210 5.432611 5.425534 0.000000 2.401433 2.405138 2.405012 4.819624 0.000000 1.386633 2.849371 2.849784 3.548440 1.476724 0.000000 2.429020 4.948591 4.928450 2.363227 4.261349 2.789047 0.000000 1.371893 4.445986 4.416969 3.592873 3.674261 2.369939 1.393789 0.000000 3.265017 1.363886 3.671262 5.598646 1.399696 2.495449 5.116823 4.510192 0.000000 3.249596 3.671467 1.363743 5.595375 1.399789 2.495836 5.107145 4.495891 2.416078 0.000000 2.412811 3.476187 3.477046 2.358459 2.463730 1.342521 2.502864 2.797636 3.333945 3.334593 0.000000 2.851088 4.557050 4.547951 1.223204 3.814930 2.434766 1.470964 2.466625 4.659153 4.654843 1.476882 0.000000 3.694518 6.204984 6.183449 2.844734 5.656272 4.185479 1.396745 2.421402 6.480256 6.469990 3.798701 2.493374 0.000000 4.502112 2.373221 4.153369 6.882865 2.424400 3.777010 6.478104 5.810872 1.394971 2.789867 4.596321 5.986265 7.851477 0.000000 4.490825 4.153311 2.373188 6.880023 2.424270 3.777100 6.470320 5.799664 2.789670 1.394849 4.596603 5.982739 7.842870 2.415912 0.000000 2.361226 5.388406 5.352306 4.773302 4.759239 3.630136 2.415002 1.395109 5.503183 5.485451 4.191229 3.751976 2.797482 6.723774 6.709185 0.000000 5.002225 3.650615 3.650697 7.441033 2.799415 4.276139 7.057417 6.357116 2.416007 2.416113 5.112054 6.548140 8.450074 1.394793 1.394902 7.250687 0.000000 4.160056 6.908146 6.879794 4.237016 6.410896 5.004318 2.412037 2.789201 7.203308 7.189706 4.913261 3.766681 1.395323 8.545881 8.534307 2.418495 9.138094 0.000000 3.644220 6.557699 6.523110 5.028415 6.036697 4.783386 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1.17429 0.81393 0.74842 0.53708 0.91997 0.81685 0.92316 0.11377 0.25766 0.13257 1.17446 0.81381 0.78681 0.28457 0.92878 0.73693 0.87618 0.05684 0.15909 0.06933 1.17435 0.81399 0.75507 0.54932 0.92540 0.75826 0.94492 0.08261 0.20516 0.15185 1.17430 0.81402 0.74835 0.53362 0.91123 0.92966 0.81154 0.07607 0.16056 0.24492 1.17424 0.81405 0.74436 0.53039 0.91029 0.93603 0.82551 0.09666 0.12548 0.25963 1.17430 0.81405 0.75057 0.53163 0.93105 0.79315 0.92493 0.03893 0.23263 0.18224 1.17439 0.81404 0.75494 0.53539 0.94339 0.90960 0.76711 0.13382 -0.02030 0.21208 1.17436 0.81411 0.75367 0.52775 0.95013 0.77460 0.90565 0.16378 0.21686 -0.03124 1.17439 0.81410 0.75854 0.51671 0.92679 0.76422 0.92872 0.01351 0.22445 0.08867 1.17430 0.81430 0.74962 0.66901 0.98204 0.86219 0.81665 0.21408 0.12448 0.11931 1.17427 0.81429 0.74888 0.68169 0.90244 0.79564 0.97115 0.17377 0.11788 0.18372 0.51136 0.20885 0.51339 0.20403 0.51584 0.22891 0.51905 0.22790 0.51496 0.21996 0.52033 0.24666 0.51970 0.24122 0.51916 0.24081 0.51930 0.25924 0.51689 0.23983 0.51871 0.25914 0.51603 0.25786 0.51623 0.25902 0.51584 0.22863 3.2930 1.9438 -1.6185 4.1523 -97.4915 -107.4367 -130.0413 2.0936 13.8963 -0.6323 14.1650 4.2198 -18.3848 2.0936 13.8963 -0.6323 -13.9743 11.9981 -43.5059 48.1900 32.0371 -36.5133 3.5840 20.2069 15.5639 4.3826 -4915.2605 -1474.3395 -1062.9825 -1.2065 20.8558 67.5671 19.8504 127.3964 10.7949 -1153.0760 -1139.1294 -462.9097 16.6393 29.4219 -45.3874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:20,21,18,19,17,13,16,14,15,11,7,12,8,9,10,6,5,4,2,3,1/E:(1,2)(8,9)(14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s5;s6;s4s7s11;s7;s9;s10;s8;s14s15;s13;s16s18;s2;s3;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843034 0.000000 3.824213 4.772725 0.000000 4.189361 5.903828 4.965610 0.000000 2.396496 2.384721 2.389420 4.959060 0.000000 1.405596 2.779701 2.793840 3.662757 1.482502 0.000000 2.469627 4.774275 5.002536 2.428537 4.308614 2.833976 0.000000 1.406101 3.923292 4.810069 3.696451 3.710306 2.420818 1.419679 0.000000 3.003770 1.397309 3.695505 5.993123 1.426708 2.528397 5.130311 4.333610 0.000000 3.524602 3.690424 1.398746 5.526489 1.425775 2.532134 5.239007 4.774704 2.448172 0.000000 2.429348 3.826791 3.029135 2.413331 2.547104 1.374694 2.483084 2.809638 3.649888 3.229970 0.000000 2.912144 4.790824 4.239383 1.277322 3.893931 2.495362 1.489799 2.522273 4.900464 4.623124 1.465247 0.000000 3.743174 6.007819 6.316529 2.922027 5.723373 4.252442 1.419857 2.437749 6.492391 6.640071 3.810632 2.539103 0.000000 4.330423 2.480986 4.231346 7.274143 2.476812 3.833214 6.524466 5.697133 1.417347 2.834423 4.896664 6.229952 7.895845 0.000000 4.709312 4.226532 2.480459 6.891945 2.475369 3.835407 6.611030 6.042005 2.832099 1.418021 4.589680 6.012642 8.018816 2.457981 0.000000 2.393678 4.594289 5.978889 4.900835 4.783421 3.684943 2.476136 1.412693 5.175169 5.865459 4.220107 3.832099 2.839893 6.459234 7.028631 0.000000 5.012764 3.741985 3.743303 7.642370 2.838654 4.321070 7.139383 6.408079 2.435856 2.437330 5.257125 6.679220 8.548347 1.409238 1.408792 7.263308 0.000000 4.213211 6.469296 7.244959 4.324958 6.471917 5.076289 2.453528 2.808190 7.085679 7.464392 4.934164 3.825689 1.404749 8.468053 8.789964 2.457587 9.212564 0.000000 3.683515 5.856816 7.096231 5.140811 6.073762 4.844750 2.838220 2.425255 6.516089 7.128130 5.094441 4.327827 2.448510 7.830820 8.350948 1.406761 8.638938 1.423057 0.000000 4.163789 1.465384 6.104494 7.218906 3.733214 4.243601 6.030817 5.123149 2.454861 4.901550 5.249023 6.143842 7.153423 2.874116 5.130794 5.544076 4.282183 7.466123 6.742688 0.000000 5.233527 6.103289 1.466065 6.040618 3.736757 4.258477 6.311102 6.177478 4.904188 2.456713 4.378288 5.488926 7.553833 5.132320 2.871896 7.296767 4.279921 8.492834 8.375929 7.356228 0.000000 3.407817 4.292213 2.812360 2.679056 2.787555 2.129901 3.479663 3.900983 3.905080 3.118232 1.091628 2.200860 4.717159 4.965431 4.368670 5.310657 5.136163 5.927335 6.170054 5.662872 3.991901 0.000000 4.617893 6.773102 6.735674 2.583965 6.363978 4.883130 2.154419 3.417208 7.211284 7.189029 4.156031 2.717096 1.095192 8.610302 8.591746 3.934588 9.201857 2.192774 3.456153 7.940250 7.894647 4.888796 0.000000 5.060119 2.764704 5.323836 8.120141 3.470410 4.717368 7.269716 6.374512 2.191026 3.926845 5.793232 7.066731 8.595074 1.092527 3.441984 7.002868 2.171312 9.078025 8.361437 2.559454 6.198482 5.893982 9.342656 0.000000 5.623499 5.318964 2.760640 7.511458 3.468642 4.720531 7.405968 6.910160 3.924580 2.190752 5.333303 6.727835 8.793005 3.442016 1.092558 7.908139 2.170784 9.600879 9.203678 6.197369 2.552708 4.995016 9.312720 4.334346 0.000000 2.587786 4.404743 6.173069 5.841240 4.805114 3.990550 3.455668 2.168786 4.986869 5.884074 4.811454 4.690762 3.933396 6.141651 6.895464 1.093811 6.986499 3.461364 2.192765 5.189397 7.461257 5.874440 5.027788 6.588739 7.789989 0.000000 6.075303 4.639663 4.639266 8.705171 3.934190 5.416580 8.233151 7.476469 3.427822 3.428818 6.333841 7.764956 9.640508 2.167263 2.166547 8.280998 1.095544 10.283817 9.668751 4.934821 4.929689 6.155264 10.297280 2.489951 2.488787 7.938638 0.000000 5.307932 7.512427 8.261186 5.001062 7.559059 6.150223 3.446330 3.903138 8.169220 8.535337 5.922578 4.709686 2.172869 9.554222 9.871677 3.445006 10.306942 1.094975 2.184709 8.455621 9.470742 6.872481 2.538313 10.146911 10.667766 4.365015 11.378689 0.000000 4.558886 6.564791 8.029451 6.217004 6.950531 5.810660 3.933665 3.419748 7.283172 8.011020 6.157328 5.423276 3.439274 8.539812 9.173195 2.167265 9.388001 2.186510 1.095452 7.303120 9.284515 7.239661 4.364942 8.993128 10.029762 2.526799 10.381955 2.513882 0.000000 4.515476 2.132960 6.403568 7.994520 4.109180 4.764144 6.615416 5.539032 2.782874 5.146864 5.925466 6.847423 7.732224 2.874769 5.204653 5.782765 4.228820 7.916570 7.030689 1.106889 7.573915 6.386869 8.599353 2.368357 6.227980 5.230922 4.751472 8.909679 7.482472 0.000000 4.343385 2.044671 6.814818 7.208576 4.428603 4.614192 5.901162 5.035210 3.324259 5.718972 5.505400 6.170982 6.866712 3.944534 6.107060 5.302445 5.346304 7.069564 6.356565 1.099505 8.145072 6.022727 7.652179 3.653602 7.189026 4.990029 6.030245 7.989376 6.849632 1.804770 0.000000 4.972584 2.133584 6.377017 7.624231 4.104772 4.783137 6.739189 5.972049 2.781793 5.118307 5.652389 6.647084 7.898169 2.853798 5.163258 6.526835 4.190784 8.330470 7.709737 1.107122 7.543320 5.872963 8.598419 2.349557 6.179666 6.243968 4.707865 9.317341 8.319799 1.811508 1.804798 0.000000 5.547059 6.384114 2.133495 6.911080 4.098189 4.771323 6.884101 6.560645 5.123631 2.780192 5.136810 6.245756 8.123070 5.174615 2.860899 7.536564 4.200043 8.931362 8.666447 7.555109 1.106909 4.900556 8.562473 6.194419 2.359820 7.560394 4.718177 9.919558 9.494893 7.612178 8.399004 7.791740 0.000000 5.927719 6.390191 2.133784 6.474589 4.119447 4.801103 6.995228 6.924610 5.142105 2.787105 4.827046 6.022716 8.267903 5.191732 2.861764 8.112433 4.211378 9.284510 9.212031 7.558635 1.106917 4.224992 8.547224 6.210309 2.344339 8.286546 4.726874 10.268993 10.152503 7.830483 8.396216 7.584326 1.811332 0.000000 5.559561 6.815289 2.044581 5.768078 4.433143 4.631620 6.243439 6.295374 5.723302 3.325610 4.503773 5.382583 7.363549 6.109793 3.942361 7.421409 5.344611 8.343747 8.365950 8.146282 1.099462 4.119273 7.596850 7.191574 3.646807 7.702241 6.025499 9.254321 9.289200 8.413795 8.855566 8.387082 1.805427 1.804762 0.000000 0.4863389 0.2112115 0.1684155 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10479 LenP2D= 33651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.493066646866 -955.117211944155 0.375854702711 -955.610000763863 -0.492788819708 -955.736223647856 -0.126222883993 -955.791586001794 -0.055362353938 -955.822056373333 -0.030470371539 -955.823787056107 -0.001730682774 -955.824226115750 -0.000439059642 -955.824270330766 -0.000044215016 -955.824273145997 -0.000002815231 -955.824367372961 -0.000094226964 -955.824372996450 -0.000005623489 -955.824371346673 0.000001649777 -955.824373232665 -0.000001885992 -955.824373310395 -0.000000077730 -955.824373312700 -0.000000002306 -955.824373312802 -0.000000000101 -955.824373312824 -0.000000000022 -955.824373312803 0.000000000021 -955.824373313 19 9.527301407333e+02 -5.456568399463e+03 1.935440034542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29556909e+00 7.64736315e-01 -6.36764128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017952106 0.000883345 -0.005741422 -0.023624566 -0.005864159 -0.024704370 -0.034563955 0.000986512 0.006480509 -0.031441778 -0.019338268 0.066852227 -0.018323002 0.003737958 -0.002185918 0.025030514 0.002620346 -0.008947060 0.009999141 -0.004787715 0.014055642 -0.015711291 0.003953493 -0.010711271 0.016998708 0.011060326 0.002338705 0.019609863 0.005281229 -0.003790791 -0.028936413 -0.002237539 0.009031402 0.032231485 0.010234703 -0.036487807 -0.014685657 0.001321238 -0.002734399 0.015249032 -0.007150968 -0.004551878 0.024185034 -0.003725801 -0.005005216 0.000987908 0.005160914 -0.016754169 0.001741253 -0.003416108 -0.002236159 -0.012214400 -0.002369934 0.009196952 0.001906033 0.002984020 -0.009810970 -0.000823790 -0.016139963 0.011668683 -0.003660507 0.022091538 0.007304235 0.003798355 -0.000036660 0.002406877 0.003442235 -0.002320694 0.007262769 -0.000582225 -0.006067508 -0.002141469 -0.002324036 0.006548452 0.002462272 0.005164302 0.000764433 -0.003343696 0.005955993 0.000461550 -0.001159550 -0.006092751 0.000047051 0.000475546 -0.002337919 0.001716056 -0.005386930 0.007065854 -0.006898439 0.002959541 -0.005151091 -0.002314420 -0.001560598 -0.000457474 0.003623813 0.006668893 0.007381022 0.000271540 -0.005023452 0.008747708 -0.001741246 0.001641466 -0.006515690 0.000660904 0.001471405 0.066852227 0.013151054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.855964254881 -955.855999680531 -0.000035425650 -955.855999232603 0.000000447928 -955.855999769923 -0.000000537320 -955.855999867916 -0.000000097993 -955.855999883085 -0.000000015169 -955.855999883462 -0.000000000377 -955.855999883547 -0.000000000085 -955.855999883474 0.000000000073 -955.855999883 9 9.512915712308e+02 -5.398912835563e+03 1.907728590112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825667 -18.801886 -18.801142 -18.722054 -9.986725 -9.981462 -9.980809 -9.977741 -9.968593 -9.958030 -9.957761 -9.926980 -9.923586 -9.918656 -9.918013 -9.915293 -9.913028 -9.912945 -9.910852 -9.909632 -9.902055 -1.011231 -0.980385 -0.978669 -0.914430 -0.793996 -0.784438 -0.739611 -0.708850 -0.696608 -0.688315 -0.679614 -0.649658 -0.639286 -0.600638 -0.582720 -0.555556 -0.541707 -0.535494 -0.499229 -0.493061 -0.473464 -0.457141 -0.454870 -0.449043 -0.429711 -0.422896 -0.419680 -0.417521 -0.400798 -0.398170 -0.396854 -0.391485 -0.373037 -0.371857 -0.359686 -0.354400 -0.346378 -0.339566 -0.333716 -0.330702 -0.322184 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0.769124 0.798730 0.805208 0.826443 0.833431 0.842891 0.853103 0.855117 0.865602 0.890709 0.901693 0.920242 0.937770 0.951928 0.959105 0.964393 0.975060 0.997732 1.021494 1.023657 1.029918 1.036513 1.049386 1.060113 1.085550 1.092798 1.107582 1.119595 1.127630 1.134481 1.149338 1.177509 1.193587 1.215991 1.251725 1.282177 1.290218 1.332597 1.349862 1.430050 1.449111 1.481417 1.696268 1.753946 1.770558 1.821167 22.245519 22.395724 22.485703 22.505389 22.509418 22.523823 22.566095 22.573457 22.589888 22.610557 22.643565 22.668363 22.675289 22.719994 22.735587 22.774068 22.782701 41.531313 41.542086 41.568002 41.584845 29.114673 29.116128 29.116121 29.117710 15.955487 15.955812 15.955659 15.954281 15.955780 15.958206 15.958192 15.951892 15.955576 15.956024 15.952062 15.954192 15.954137 15.954179 15.955614 15.954536 15.952196 2.543307 2.528905 2.549815 2.596073 1.601922 1.587506 1.702181 1.663655 1.751576 1.748518 1.672743 1.615683 1.675130 1.677184 1.632353 1.612185 1.674220 1.627710 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1.988394 1.985411 1.715177 1.987146 2.431539 2.155849 2.442012 2.069355 3.070864 2.594594 2.189500 2.668838 2.710868 2.260613 2.151276 2.277517 2.789821 2.406864 2.366853 2.354671 2.502108 2.558466 2.637927 2.628296 2.590848 2.612742 2.580983 2.922689 2.865551 2.693296 2.827495 2.788831 2.807002 2.920916 2.839926 2.946914 2.851528 2.877267 2.965355 2.857549 2.908808 2.644328 2.545361 2.533393 2.512963 2.865668 2.805292 2.756800 2.790246 2.761522 2.826148 2.787448 2.909351 2.891115 2.825255 2.940405 2.816833 2.789618 3.162378 2.979287 3.087690 2.995728 3.112022 5.216079 5.385143 5.420168 5.456389 57.409964 57.407442 57.407146 57.393725 57.390399 57.405353 57.408724 57.402753 57.410352 57.399371 57.394450 57.400067 57.398607 57.400097 57.390523 57.382711 57.384174 105.843712 105.842611 105.840483 105.843043 9.512915712308D+02 PT9077.400S 2017-06-30T22:40:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.224976 -0.268228 -0.229803 -0.218489 0.025591 0.260786 0.158512 0.193099 0.255071 0.261074 -0.437710 0.113208 -0.360935 -0.404260 -0.416638 -0.373476 -0.224466 -0.249682 -0.210109 -0.525987 -0.563732 0.279790 0.282578 0.255244 0.253042 0.265088 0.233005 0.239086 0.240026 0.221466 0.243283 0.222149 0.226112 0.224747 0.255533 0.00000 -9.98146 -9.98081 -9.97774 -9.96859 -9.95803 -9.95776 -9.92698 -9.92359 -9.91866 -9.91801 -9.91529 -9.91303 -9.91295 -9.91085 -9.90963 -9.90206 -1.01123 -0.98038 -0.97867 -0.91443 -0.79400 -0.78444 -0.73961 -0.70885 -0.69661 -0.68831 -0.67961 -0.64966 -0.63929 -0.60064 -0.58272 -0.55556 -0.54171 -0.53549 -0.49923 -0.49306 -0.47346 -0.45714 -0.45487 -0.44904 -0.42971 -0.42290 -0.41968 -0.41752 -0.40080 -0.39817 -0.39685 -0.39149 -0.37304 -0.37186 -0.35969 -0.35440 -0.34638 -0.33957 -0.33372 -0.33070 -0.32218 -0.31520 -0.30836 -0.29579 -0.29175 -0.28248 -0.27377 -0.24449 -0.23050 -0.21039 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82567 -18.80189 -18.80114 -18.72205 -9.98672 -9.98146 -9.98081 -9.97774 -9.96859 -9.95803 -9.95776 -9.92698 -9.92359 -9.91866 -9.91801 -9.91529 -9.91303 -9.91295 -9.91085 -9.90963 -9.90206 -1.01123 -0.98038 -0.97867 -0.91443 -0.79400 -0.78444 -0.73961 -0.70885 -0.69661 -0.68831 -0.67961 -0.64966 -0.63929 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85930 0.95055 0.90397 1.02761 1.24636 1.16376 0.19430 0.44064 0.33727 1.13232 0.85936 0.94521 0.90264 1.17035 0.98293 1.27860 0.37530 0.16487 0.44468 1.13232 0.85936 0.94462 0.90521 1.17376 0.98356 1.27454 0.36998 0.17201 0.44664 1.13253 0.85917 0.97380 0.86667 1.28208 0.99634 1.08563 0.42343 0.36116 0.27684 1.17418 0.81384 0.73890 0.47652 0.88529 0.89776 0.87082 -0.07813 -0.06025 0.24152 1.17447 0.81375 0.77460 0.37106 0.87897 0.80772 0.82466 -0.10243 0.19813 -0.03289 1.17431 0.81383 0.75101 0.46112 0.92604 0.80500 0.89395 -0.09292 0.21159 -0.13810 1.17442 0.81375 0.77317 0.34982 0.74555 0.83007 0.96379 0.05846 0.17196 -0.04796 1.17447 0.81376 0.77359 0.35871 0.88154 0.82738 0.81469 0.00589 -0.05679 0.16509 1.17447 0.81379 0.77331 0.35640 0.92986 0.79474 0.79970 -0.01863 -0.03337 0.17607 1.17432 0.81398 0.74876 0.54878 0.91913 0.80254 0.92001 0.08109 0.23979 0.14753 1.17452 0.81388 0.78383 0.30272 0.91829 0.72760 0.86118 0.05141 0.17598 0.05529 1.17439 0.81401 0.75520 0.56373 0.91601 0.75023 0.94169 0.09106 0.21274 0.14169 1.17427 0.81412 0.74238 0.53523 0.89041 0.92673 0.83349 0.05504 0.14548 0.27706 1.17427 0.81412 0.74224 0.53356 0.89639 0.92246 0.83164 0.08821 0.12563 0.26226 1.17434 0.81408 0.75042 0.54222 0.92554 0.79004 0.91489 0.04280 0.23971 0.16824 1.17442 0.81407 0.75431 0.54818 0.93876 0.89712 0.76455 0.12335 -0.00550 0.20572 1.17440 0.81415 0.75283 0.53874 0.94226 0.77082 0.89664 0.15802 0.22595 -0.02367 1.17443 0.81414 0.75768 0.53441 0.91699 0.75735 0.92246 0.00867 0.22955 0.09293 1.17435 0.81430 0.74891 0.68887 0.95761 0.73968 0.93766 0.21241 0.09075 0.17069 1.17435 0.81430 0.74876 0.69009 0.89083 0.78328 0.96066 0.17002 0.11852 0.18519 0.50794 0.22765 0.50922 0.21209 0.51501 0.24049 0.51496 0.24050 0.51104 0.22870 0.51573 0.25903 0.51531 0.25171 0.51530 0.25209 0.51155 0.26617 0.51248 0.23735 0.51146 0.26541 0.51144 0.26484 0.51160 0.26621 0.51220 0.23495 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.256105 -0.256249 -0.262003 -0.257659 0.039542 0.291969 0.194191 0.166969 0.241674 0.233664 -0.395921 0.135287 -0.360732 -0.394210 -0.390782 -0.362281 -0.214979 -0.250121 -0.208602 -0.535232 -0.535994 0.264411 0.278698 0.244495 0.244537 0.260259 0.225246 0.232986 0.232615 0.222271 0.250161 0.223132 0.223715 0.222192 0.252858 0.00000 1.90537115e+00 -5.56995515e-01 -1.59011102e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8430 -1.4157 -4.0417 6.4648 -98.3211 -103.1622 -129.9911 6.3605 13.3034 4.7390 12.1704 7.3293 -19.4997 6.3605 13.3034 4.7390 12.9992 -40.9002 -96.2399 72.9194 -3.7261 -54.7991 20.5559 -30.0063 -18.6249 26.5822 -5134.9195 -1474.9394 -1217.0019 74.8318 39.6556 49.4473 -258.9336 111.7952 -377.5715 -1182.6146 -1219.8274 -481.8889 -56.3361 -3.6299 62.7100 0 -955.8559999 5.967E-9 3.894E-5 9.0483854,5.4491494,-14.4975348,4.7288936,9.8907539,3.5233317 C01 [X(C17H14O4)] 1.9053712 -0.5569955 -1.590111 @ -0.000009634 -0.000032578 -0.000036491 0.000146584 0.000066895 -0.000029882 -0.000016097 0.000000552 0.000051667 -0.000051595 0.000020941 0.000107025 -0.000036581 -0.000008639 -0.000004777 0.000060655 0.000003894 0.000024543 0.000005726 -0.000000186 0.000034156 -0.000012534 0.000012875 0.000013550 -0.000173485 -0.000090490 0.000034523 0.000050550 -0.000009071 -0.000066691 -0.000036322 -0.000003302 0.000025701 0.000077564 -0.000020514 -0.000164422 -0.000020802 -0.000001602 -0.000013394 0.000053682 0.000072756 -0.000004511 -0.000026729 0.000000338 0.000020020 -0.000003827 -0.000000241 -0.000007778 0.000026976 -0.000036398 -0.000003283 0.000010534 0.000004505 0.000011232 0.000010331 -0.000001208 -0.000004454 -0.000063998 0.000056010 0.000031910 0.000008098 0.000009754 -0.000014978 0.000007483 -0.000005699 -0.000000970 0.000005222 -0.000000020 0.000000525 -0.000012676 -0.000023062 0.000002093 -0.000010487 0.000006043 0.000002633 0.000001389 0.000002925 0.000002190 -0.000008677 -0.000004537 -0.000006961 0.000000375 -0.000000160 -0.000003722 -0.000002739 0.000002937 0.000001951 0.000010403 0.000002349 -0.000010983 0.000011583 -0.000010521 0.000000319 0.000002495 -0.000008825 -0.000001788 0.000000310 -0.000004852 0.000005937 -0.000003662 0.000000229 0.000005814 -0.000000115 -0.000001097 -0.000000706 268.17949999999985 AuxInfo=1/0/N:20,21,18,19,17,13,16,14,15,11,7,12,8,9,10,6,5,4,2,3,1/E:(1,2)(8,9)(14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s5;s6;s4s7s11;s7;s9;s10;s8;s14s15;s13;s16s18;s2;s3;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000126648 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:20,21,18,19,17,13,16,14,15,11,7,12,8,9,10,6,5,4,2,3,1/E:(1,2)(8,9)(14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s5;s6;s4s7s11;s7;s9;s10;s8;s14s15;s13;s16s18;s2;s3;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12806.inp" -scrdir="/scratch/" chk=000126648-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000126648 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000049 0.038347 0.012633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.023781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.0367003125 238 560 238 74 74 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:20,21,18,19,17,13,16,14,15,11,7,12,8,9,10,6,5,4,2,3,1/E:(1,2)(8,9)(14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s5;s6;s4s7s11;s7;s9;s10;s8;s14s15;s13;s16s18;s2;s3;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843034 0.000000 3.824213 4.772725 0.000000 4.189361 5.903827 4.965609 0.000000 2.396495 2.384721 2.389419 4.959059 0.000000 1.405596 2.779701 2.793838 3.662757 1.482501 0.000000 2.469627 4.774274 5.002534 2.428537 4.308614 2.833976 0.000000 1.406101 3.923292 4.810069 3.696451 3.710306 2.420818 1.419679 0.000000 3.003770 1.397309 3.695505 5.993123 1.426710 2.528397 5.130311 4.333610 0.000000 3.524602 3.690424 1.398747 5.526488 1.425775 2.532134 5.239007 4.774704 2.448172 0.000000 2.429349 3.826791 3.029134 2.413331 2.547104 1.374694 2.483084 2.809638 3.649889 3.229970 0.000000 2.912144 4.790824 4.239382 1.277322 3.893931 2.495363 1.489798 2.522273 4.900464 4.623125 1.465247 0.000000 3.743175 6.007819 6.316529 2.922028 5.723372 4.252443 1.419857 2.437749 6.492392 6.640071 3.810632 2.539103 0.000000 4.330422 2.480986 4.231346 7.274143 2.476813 3.833214 6.524466 5.697133 1.417346 2.834423 4.896664 6.229952 7.895845 0.000000 4.709311 4.226532 2.480459 6.891945 2.475369 3.835406 6.611029 6.042004 2.832099 1.418020 4.589679 6.012642 8.018815 2.457981 0.000000 2.393678 4.594289 5.978888 4.900835 4.783420 3.684942 2.476136 1.412694 5.175169 5.865459 4.220107 3.832099 2.839893 6.459234 7.028630 0.000000 5.012763 3.741985 3.743302 7.642369 2.838654 4.321069 7.139383 6.408078 2.435855 2.437329 5.257125 6.679219 8.548347 1.409238 1.408792 7.263307 0.000000 4.213211 6.469296 7.244958 4.324958 6.471916 5.076289 2.453528 2.808190 7.085679 7.464392 4.934163 3.825689 1.404749 8.468053 8.789963 2.457587 9.212564 0.000000 3.683515 5.856815 7.096231 5.140811 6.073762 4.844750 2.838220 2.425256 6.516089 7.128130 5.094441 4.327827 2.448510 7.830820 8.350947 1.406762 8.638937 1.423056 0.000000 4.163789 1.465384 6.104494 7.218906 3.733215 4.243601 6.030817 5.123148 2.454860 4.901550 5.249023 6.143842 7.153424 2.874116 5.130793 5.544076 4.282182 7.466123 6.742689 0.000000 5.233528 6.103290 1.466066 6.040618 3.736757 4.258477 6.311102 6.177479 4.904189 2.456714 4.378289 5.488926 7.553833 5.132321 2.871896 7.296767 4.279921 8.492834 8.375930 7.356229 0.000000 3.407817 4.292213 2.812359 2.679056 2.787554 2.129901 3.479663 3.900983 3.905080 3.118232 1.091628 2.200860 4.717159 4.965431 4.368670 5.310657 5.136162 5.927335 6.170054 5.662871 3.991901 0.000000 4.617893 6.773103 6.735673 2.583965 6.363978 4.883131 2.154419 3.417209 7.211285 7.189029 4.156031 2.717096 1.095193 8.610303 8.591746 3.934589 9.201857 2.192775 3.456153 7.940251 7.894648 4.888796 0.000000 5.060118 2.764704 5.323835 8.120140 3.470411 4.717368 7.269716 6.374512 2.191025 3.926844 5.793232 7.066731 8.595074 1.092527 3.441984 7.002868 2.171312 9.078025 8.361437 2.559454 6.198482 5.893981 9.342657 0.000000 5.623498 5.318964 2.760640 7.511457 3.468642 4.720530 7.405968 6.910160 3.924580 2.190752 5.333303 6.727835 8.793005 3.442016 1.092559 7.908138 2.170784 9.600879 9.203678 6.197369 2.552708 4.995015 9.312720 4.334346 0.000000 2.587786 4.404743 6.173068 5.841240 4.805114 3.990550 3.455667 2.168786 4.986869 5.884075 4.811454 4.690761 3.933396 6.141652 6.895464 1.093810 6.986498 3.461363 2.192765 5.189397 7.461257 5.874440 5.027788 6.588740 7.789989 0.000000 6.075302 4.639663 4.639266 8.705170 3.934191 5.416579 8.233151 7.476468 3.427822 3.428817 6.333841 7.764956 9.640508 2.167263 2.166547 8.280997 1.095544 10.283817 9.668751 4.934820 4.929689 6.155263 10.297280 2.489951 2.488787 7.938638 0.000000 5.307932 7.512427 8.261186 5.001063 7.559059 6.150224 3.446330 3.903139 8.169220 8.535338 5.922578 4.709686 2.172869 9.554222 9.871677 3.445006 10.306942 1.094975 2.184708 8.455622 9.470743 6.872482 2.538314 10.146911 10.667766 4.365015 11.378689 0.000000 4.558886 6.564791 8.029451 6.217004 6.950531 5.810661 3.933665 3.419748 7.283172 8.011021 6.157328 5.423276 3.439273 8.539812 9.173195 2.167265 9.388000 2.186509 1.095452 7.303120 9.284515 7.239661 4.364942 8.993128 10.029761 2.526798 10.381955 2.513882 0.000000 4.515476 2.132961 6.403568 7.994520 4.109181 4.764144 6.615416 5.539031 2.782873 5.146864 5.925466 6.847423 7.732224 2.874768 5.204653 5.782765 4.228820 7.916570 7.030689 1.106890 7.573916 6.386869 8.599353 2.368357 6.227980 5.230922 4.751472 8.909679 7.482472 0.000000 4.343385 2.044672 6.814818 7.208576 4.428604 4.614193 5.901162 5.035210 3.324260 5.718972 5.505401 6.170982 6.866713 3.944535 6.107060 5.302445 5.346304 7.069564 6.356565 1.099506 8.145073 6.022727 7.652179 3.653603 7.189026 4.990029 6.030246 7.989376 6.849632 1.804771 0.000000 4.972584 2.133584 6.377016 7.624230 4.104773 4.783137 6.739189 5.972048 2.781793 5.118306 5.652389 6.647084 7.898169 2.853798 5.163257 6.526835 4.190784 8.330470 7.709737 1.107122 7.543321 5.872963 8.598419 2.349558 6.179666 6.243968 4.707865 9.317341 8.319798 1.811509 1.804798 0.000000 5.547060 6.384114 2.133496 6.911079 4.098189 4.771322 6.884101 6.560645 5.123632 2.780193 5.136809 6.245756 8.123070 5.174615 2.860899 7.536564 4.200043 8.931362 8.666448 7.555109 1.106908 4.900556 8.562474 6.194419 2.359820 7.560394 4.718176 9.919558 9.494893 7.612178 8.399005 7.791740 0.000000 5.927719 6.390191 2.133785 6.474588 4.119447 4.801102 6.995227 6.924610 5.142105 2.787105 4.827046 6.022716 8.267903 5.191732 2.861764 8.112433 4.211378 9.284510 9.212031 7.558635 1.106917 4.224992 8.547224 6.210309 2.344340 8.286547 4.726874 10.268993 10.152503 7.830483 8.396216 7.584326 1.811332 0.000000 5.559561 6.815289 2.044581 5.768078 4.433142 4.631620 6.243438 6.295374 5.723302 3.325610 4.503773 5.382583 7.363550 6.109792 3.942361 7.421409 5.344610 8.343747 8.365951 8.146282 1.099461 4.119273 7.596851 7.191574 3.646806 7.702241 6.025498 9.254321 9.289201 8.413795 8.855567 8.387081 1.805426 1.804762 0.000000 C17H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:20,21,18,19,17,13,16,14,15,11,7,12,8,9,10,6,5,4,2,3,1/E:(1,2)(8,9)(14,15)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s5;s6;s4s7s11;s7;s9;s10;s8;s14s15;s13;s16s18;s2;s3;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4863389 0.2112116 0.1684155 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= 11935 NPrTT= 61908 LenC2= 10479 LenP2D= 33651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.537786254895 -954.837688870533 0.700097384362 -955.541838947841 -0.704150077308 -955.829305854408 -0.287466906567 -955.842702197425 -0.013396343017 -955.854975748767 -0.012273551342 -955.855558517872 -0.000582769105 -955.855784404635 -0.000225886762 -955.855883018820 -0.000098614185 -955.855939505546 -0.000056486726 -955.855954277377 -0.000014771832 -955.855956313430 -0.000002036053 -955.855957190039 -0.000000876609 -955.855961748789 -0.000004558749 -955.855961306650 0.000000442139 -955.855961842412 -0.000000535762 -955.855961869921 -0.000000027509 -955.855961873132 -0.000000003210 -955.855961873253 -0.000000000121 -955.855961873314 -0.000000000061 -955.855961873 20 9.512918967847e+02 -5.398913614353e+03 1.907729055382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 6.01D+02 1.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.95D+02 3.02D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.07D+00 1.04D-01. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.98D-04 1.79D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.35D-08 1.84D-05. 17 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.04D-11 2.70D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.61D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.751 -0.258 208.262 4.990 -20.800 131.381 499.849 -33.652 433.042 42.488 -98.742 269.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4038.100S 2017-06-30T22:57:28.000+02:00 -18.82567 -18.80189 -18.80115 -18.72205 -9.98672 -9.98147 -9.98081 -9.97773 -9.96858 -9.95803 -9.95776 -9.92698 -9.92357 -9.91865 -9.91800 -9.91529 -9.91302 -9.91294 -9.91085 -9.90963 -9.90204 -1.01123 -0.98039 -0.97867 -0.91442 -0.79399 -0.78444 -0.73961 -0.70884 -0.69661 -0.68831 -0.67961 -0.64966 -0.63928 -0.60063 -0.58272 -0.55555 -0.54171 -0.53549 -0.49922 -0.49306 -0.47346 -0.45714 -0.45487 -0.44904 -0.42971 -0.42290 -0.41968 -0.41752 -0.40079 -0.39816 -0.39685 -0.39148 -0.37304 -0.37185 -0.35968 -0.35439 -0.34638 -0.33956 -0.33371 -0.33070 -0.32218 -0.31520 -0.30837 -0.29579 -0.29174 -0.28248 -0.27376 -0.24449 -0.23049 -0.21039 -0.20213 -0.19884 -0.18150 -0.08505 -0.05650 -0.04047 -0.02981 -0.02653 0.02554 0.04216 0.04590 0.06332 0.08303 0.08448 0.08741 0.09946 0.11838 0.12510 0.12936 0.13203 0.13701 0.14368 0.15058 0.15392 0.15527 0.15851 0.16280 0.16376 0.17969 0.18059 0.18652 0.19668 0.20844 0.21139 0.21907 0.22383 0.22577 0.23384 0.23816 0.24998 0.25762 0.26114 0.27088 0.27652 0.27945 0.28574 0.28814 0.29363 0.29982 0.30426 0.30735 0.31241 0.32471 0.32866 0.33813 0.34894 0.35265 0.35653 0.35883 0.36610 0.36716 0.37101 0.38088 0.38313 0.38922 0.39584 0.39755 0.40181 0.40460 0.40875 0.41715 0.42517 0.42706 0.43638 0.44894 0.45081 0.45487 0.47359 0.48251 0.49375 0.50426 0.51586 0.53448 0.54114 0.54700 0.55900 0.57522 0.59562 0.60874 0.61385 0.62044 0.62713 0.63892 0.65123 0.66045 0.69757 0.70742 0.71718 0.74708 0.74946 0.76912 0.79869 0.80522 0.82640 0.83343 0.84288 0.85309 0.85510 0.86561 0.89072 0.90170 0.92025 0.93778 0.95196 0.95912 0.96440 0.97511 0.99777 1.02154 1.02373 1.02992 1.03651 1.04938 1.06008 1.08568 1.09282 1.10764 1.11963 1.12766 1.13454 1.14943 1.17752 1.19360 1.21602 1.25172 1.28221 1.29025 1.33263 1.34985 1.43004 1.44910 1.48142 1.69628 1.75392 1.77055 1.82115 22.24553 22.39573 22.48571 22.50540 22.50942 22.52383 22.56610 22.57346 22.58989 22.61057 22.64357 22.66837 22.67530 22.72000 22.73560 22.77408 22.78271 41.53131 41.54208 41.56800 41.58485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.256184 -0.256185 -0.261961 -0.257686 0.039459 0.292174 0.194047 0.167112 0.241575 0.233386 -0.396117 0.135309 -0.360794 -0.394087 -0.390570 -0.362156 -0.214970 -0.250078 -0.208632 -0.535217 -0.535992 0.264428 0.278721 0.244464 0.244544 0.260249 0.225233 0.232952 0.232642 0.222264 0.250161 0.223123 0.223713 0.222197 0.252875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.256184 -0.256185 -0.261961 -0.257686 0.039459 0.292174 0.194047 0.167112 0.241575 0.233386 -0.131688 0.135309 -0.082073 -0.149623 -0.146026 -0.101907 0.010263 -0.017126 0.024009 0.160331 0.162793 0.00000 -1.86763192e+00 1.32621773e+00 -1.10569958e+00 2.81751391e+02 -2.57508448e-01 2.08261660e+02 4.99020357e+00 -2.08002618e+01 1.31381109e+02 -7.6434 -4.6034 -0.0009 -0.0007 -0.0005 6.1229 21.3923 42.0912 56.6096 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3025 42.0785 56.5933 68.8424 105.8456 112.5144 147.8194 154.0846 163.3705 186.4609 191.8090 238.5301 264.3109 268.2471 272.3695 279.4290 309.5132 345.4117 353.7708 428.6520 464.3315 485.4098 489.8878 512.0375 521.8570 549.5292 560.1375 597.0762 602.7953 622.6387 654.8485 670.4979 703.2086 729.3015 735.9979 758.6665 782.1196 786.5776 828.7277 840.0821 858.9174 873.5883 875.9857 883.8327 952.5203 970.8681 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