Gaussian 09 GINC-KIMIK2133 CBGUSER 000035860 EM64L-G09RevD.01 5-May-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 140.0951 0 1 AuxInfo=1/0/N:11,9,7,5,4,3,6,8,10,1,2/CRV:1.3,2.3,9.3,11.1/rA:27OO1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7;s1s2s8;s9;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5253.inp" -scrdir="/scratch/" chk=000035860.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035860 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 10 27 10 4 6 12 13 5 14 15 7 18 19 8 16 17 9 20 21 10 22 23 11 24 25 26 1.359 0.981 1.223 1.5327 1.5327 1.0967 1.0971 1.5324 1.0968 1.097 1.5332 1.0976 1.0975 1.5297 1.0972 1.0971 1.5008 1.0971 1.097 1.5127 1.0958 1.0959 1.3377 1.0868 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 6 6 12 3 3 3 5 5 14 4 4 4 7 7 18 3 3 3 8 8 16 5 5 5 9 9 20 6 6 6 10 10 22 7 7 11 1 1 2 9 9 25 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 27 6 12 13 12 13 13 5 14 15 14 15 15 7 18 19 18 19 19 8 16 17 16 17 17 9 20 21 20 21 21 10 22 23 22 23 23 11 24 24 2 8 8 25 26 26 111.8596 113.2741 109.2552 108.9475 109.3753 108.9614 106.8235 113.224 109.2761 109.0075 109.3627 108.9521 106.817 113.2924 109.0965 109.009 109.093 109.5185 106.6133 112.3733 109.4947 109.3873 109.2729 109.6461 106.4931 113.352 109.1225 109.0964 110.4653 108.0409 106.5247 113.234 109.6102 109.3662 107.8248 107.9003 108.8019 123.936 117.3621 118.6973 123.0052 111.4211 125.5642 120.4096 121.5798 118.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 6 6 6 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 18 18 18 19 19 19 3 3 3 16 16 16 17 17 17 5 5 20 20 21 21 6 6 22 22 23 23 7 7 24 24 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 2 8 5 14 15 5 14 15 5 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 11 24 11 24 1 2 1 2 1 2 25 26 25 26 0.3964 179.333 176.4855 -61.3553 55.0454 -61.3201 60.8391 177.2398 55.043 177.2022 -66.3971 -177.0471 -55.4216 60.9281 60.8254 -177.549 -61.1993 -55.6124 66.0131 -177.6372 -177.3741 -55.6441 60.4141 60.515 -177.755 -61.6968 -55.9028 65.8271 -178.1147 -179.1186 57.324 -58.6912 59.1495 -64.4079 179.5769 -57.1909 179.2517 63.2365 -179.7325 -59.2957 59.9065 58.5155 178.9524 -61.8455 -57.8548 62.582 -178.2158 -121.4606 59.336 1.3579 -177.8455 117.5154 -61.688 -176.3288 2.575 62.2252 -118.871 -55.1379 123.7659 -179.5995 0.4369 -0.406 179.6304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4250 LenP2D= 14305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.53D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00328 0.00330 0.00335 0.00373 0.00548 0.00752 0.01657 0.02226 0.02910 0.02913 0.03458 0.03478 0.03506 0.03581 0.03616 0.04114 0.04601 0.04792 0.04798 0.04809 0.04834 0.05091 0.05468 0.08235 0.08334 0.08367 0.08411 0.09249 0.09456 0.12168 0.12227 0.12246 0.12258 0.12862 0.13286 0.14586 0.15949 0.16000 0.16112 0.21069 0.21714 0.21886 0.21903 0.21915 0.22037 0.22501 0.23105 0.25138 0.29029 0.29169 0.29217 0.29295 0.29798 0.30672 0.32551 0.33888 0.33964 0.33974 0.33997 0.34000 0.34012 0.34013 0.34036 0.34044 0.34087 0.34131 0.34773 0.35343 0.35484 0.36223 0.40012 0.50784 0.60043 0.81763 RFO step: Lambda=-5.38497548D-07. 1 2 3 0.00261978 0.00000437 0.00000000 0.00000305 0.00000015 0.00000015 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 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 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 2.65726 1.88210 2.36317 2.91984 2.91837 2.09837 2.09800 2.91953 2.09778 2.09721 2.93382 2.09456 2.09756 2.91060 2.09183 2.09153 2.86134 2.09293 2.09989 2.86445 2.09453 2.09316 2.56441 2.08330 2.07112 2.07390 1.90249 1.96975 1.90543 1.90543 1.91214 1.91266 1.85488 1.97393 1.90806 1.90786 1.90784 1.90824 1.85407 1.96936 1.91603 1.90922 1.90276 1.90639 1.85664 1.95691 1.91731 1.91867 1.90929 1.90899 1.84956 1.96768 1.91440 1.88914 1.91743 1.90935 1.86268 1.97728 1.93732 1.94119 1.87882 1.88258 1.84012 2.19083 2.01754 2.07478 2.12284 1.93705 2.22329 2.12504 2.12018 2.03797 0.00221 -3.13710 -3.14062 -1.01059 1.01217 -1.00981 1.12021 -3.14021 1.01109 3.14112 -1.11930 -3.14098 -1.01407 1.01471 1.01518 -3.14109 -1.11232 -1.01357 1.11334 -3.14107 -3.14107 -1.01492 1.01621 1.01197 3.13811 -1.11394 -1.01088 1.11526 -3.13679 -3.09463 1.04591 -0.98015 1.05494 -1.08771 -3.11376 -0.96713 -3.10978 1.14735 -3.13020 -1.01397 1.02898 1.02150 3.13772 -1.10251 -0.99718 1.11904 -3.12119 -2.12219 1.01012 0.01876 -3.13211 2.05806 -1.09281 -3.10624 0.03779 1.02811 -2.11104 -0.94973 2.19430 3.13558 -0.00679 0.00355 -3.13882 0.00036 -0.00001 -0.00038 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00002 0.00006 0.00001 0.00002 0.00001 0.00004 -0.00002 0.00001 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00010 0.00008 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00113 -0.00003 -0.00053 -0.00008 -0.00006 -0.00008 -0.00005 -0.00004 -0.00007 -0.00006 0.00012 -0.00006 -0.00008 -0.00002 0.00000 -0.00001 0.00007 -0.00014 -0.00008 -0.00069 -0.00001 0.00001 0.00019 -0.00013 0.00001 -0.00009 -0.00072 0.00004 0.00008 -0.00011 0.00012 -0.00013 0.00000 0.00006 0.00008 -0.00017 0.00004 -0.00001 0.00001 0.00025 -0.00001 0.00003 -0.00028 0.00006 -0.00008 0.00012 -0.00013 -0.00009 -0.00008 0.00025 -0.00008 -0.00007 -0.00003 0.00005 0.00001 0.00010 -0.00005 0.00030 0.00003 -0.00031 0.00019 -0.00016 -0.00009 0.00022 -0.00026 0.00005 -0.00017 -0.00033 0.00050 0.00005 0.00015 -0.00020 -0.00005 -0.00046 0.00108 0.00123 0.00118 0.00132 0.00147 0.00142 0.00130 0.00145 0.00141 0.00148 0.00137 0.00115 0.00126 0.00115 0.00093 0.00127 0.00116 0.00093 0.00188 0.00169 0.00161 0.00171 0.00152 0.00144 0.00169 0.00149 0.00141 0.00099 0.00105 0.00111 0.00103 0.00110 0.00115 0.00125 0.00131 0.00136 -0.00050 -0.00001 -0.00028 -0.00036 0.00013 -0.00015 -0.00036 0.00013 -0.00014 -0.00057 -0.00013 -0.00066 -0.00022 -0.00066 -0.00022 -0.00106 -0.00149 -0.00144 -0.00188 -0.00136 -0.00179 0.00019 0.00043 -0.00026 -0.00003 0.00040 -0.00001 -0.00027 0.00008 0.00012 0.00003 0.00008 -0.00001 0.00004 0.00007 -0.00012 0.00011 0.00005 0.00012 0.00007 0.00006 0.00000 0.00009 0.00007 0.00047 -0.00012 0.00005 -0.00009 0.00009 0.00004 0.00005 0.00066 -0.00011 -0.00002 0.00015 -0.00017 0.00018 -0.00002 -0.00008 -0.00008 0.00017 -0.00011 0.00012 0.00000 -0.00009 0.00007 -0.00007 0.00023 -0.00016 0.00002 -0.00012 0.00006 -0.00009 0.00027 -0.00010 -0.00001 0.00006 0.00001 0.00009 0.00013 -0.00032 0.00003 0.00000 -0.00007 -0.00034 0.00021 0.00005 0.00017 -0.00010 0.00018 -0.00009 0.00009 -0.00034 0.00025 -0.00020 0.00006 0.00014 -0.00023 -0.00027 0.00096 0.00070 0.00074 0.00066 0.00039 0.00044 0.00071 0.00044 0.00049 0.00005 0.00035 0.00032 0.00027 0.00057 0.00054 0.00029 0.00059 0.00056 0.00047 0.00075 0.00078 0.00072 0.00100 0.00103 0.00071 0.00100 0.00103 0.00076 0.00055 0.00046 0.00056 0.00035 0.00027 0.00050 0.00029 0.00020 -0.00038 -0.00015 -0.00019 -0.00057 -0.00034 -0.00038 -0.00064 -0.00042 -0.00046 -0.00032 -0.00057 -0.00017 -0.00042 -0.00025 -0.00050 -0.00288 -0.00291 -0.00294 -0.00298 -0.00327 -0.00331 -0.00005 -0.00014 0.00021 0.00012 0.00153 -0.00004 -0.00080 0.00000 0.00006 -0.00006 0.00003 -0.00006 -0.00004 0.00002 0.00001 0.00005 -0.00003 0.00010 0.00007 0.00004 0.00006 -0.00004 -0.00001 -0.00022 -0.00014 0.00006 0.00011 -0.00004 0.00005 -0.00003 -0.00007 -0.00007 0.00006 0.00003 -0.00005 0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00007 0.00011 0.00000 0.00016 0.00006 -0.00004 -0.00005 -0.00009 -0.00006 0.00000 -0.00007 -0.00018 0.00019 0.00015 -0.00009 -0.00001 -0.00002 0.00014 0.00013 -0.00021 -0.00003 0.00030 -0.00003 -0.00064 0.00041 -0.00011 0.00009 0.00012 -0.00008 -0.00004 -0.00007 -0.00068 0.00075 -0.00015 0.00021 -0.00006 -0.00029 -0.00073 0.00204 0.00192 0.00192 0.00198 0.00186 0.00186 0.00201 0.00189 0.00189 0.00153 0.00172 0.00147 0.00153 0.00172 0.00147 0.00155 0.00175 0.00149 0.00235 0.00244 0.00239 0.00243 0.00252 0.00246 0.00240 0.00249 0.00244 0.00175 0.00160 0.00157 0.00160 0.00145 0.00142 0.00174 0.00160 0.00156 -0.00088 -0.00016 -0.00048 -0.00093 -0.00021 -0.00053 -0.00100 -0.00029 -0.00060 -0.00089 -0.00070 -0.00083 -0.00064 -0.00091 -0.00072 -0.00393 -0.00441 -0.00439 -0.00486 -0.00463 -0.00510 0.00014 0.00029 -0.00005 0.00009 2.65879 1.88206 2.36237 2.91984 2.91843 2.09831 2.09803 2.91947 2.09774 2.09723 2.93382 2.09461 2.09753 2.91070 2.09190 2.09158 2.86141 2.09288 2.09988 2.86423 2.09439 2.09322 2.56451 2.08326 2.07116 2.07387 1.90242 1.96968 1.90549 1.90546 1.91209 1.91270 1.85486 1.97390 1.90805 1.90785 1.90777 1.90835 1.85408 1.96952 1.91609 1.90918 1.90272 1.90630 1.85659 1.95691 1.91724 1.91849 1.90948 1.90914 1.84947 1.96767 1.91438 1.88928 1.91756 1.90914 1.86265 1.97758 1.93728 1.94055 1.87922 1.88247 1.84021 2.19095 2.01746 2.07474 2.12276 1.93637 2.22405 2.12488 2.12039 2.03791 0.00193 -3.13783 -3.13858 -1.00867 1.01409 -1.00784 1.12207 -3.13835 1.01310 -3.14017 -1.11741 -3.13945 -1.01234 1.01618 1.01671 -3.13937 -1.11085 -1.01202 1.11509 -3.13957 -3.13872 -1.01248 1.01860 1.01440 3.14063 -1.11147 -1.00848 1.11775 -3.13435 -3.09288 1.04751 -0.97858 1.05654 -1.08626 -3.11235 -0.96538 -3.10818 1.14891 -3.13108 -1.01413 1.02850 1.02057 3.13751 -1.10304 -0.99819 1.11876 -3.12179 -2.12308 1.00942 0.01794 -3.13275 2.05715 -1.09354 -3.11018 0.03338 1.02373 -2.11590 -0.95436 2.18920 3.13572 -0.00650 0.00350 -3.13873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000048 0.008363 0.002620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.885781e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 10 27 10 4 6 12 13 5 14 15 7 18 19 8 16 17 9 20 21 10 22 23 11 24 25 26 1.4062 0.996 1.2505 1.5451 1.5443 1.1104 1.1102 1.5449 1.1101 1.1098 1.5525 1.1084 1.11 1.5402 1.107 1.1068 1.5142 1.1075 1.1112 1.5158 1.1084 1.1077 1.357 1.1024 1.096 1.0975 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 4 6 6 12 3 3 3 5 5 14 4 4 4 7 7 18 3 3 3 8 8 16 5 5 5 9 9 20 6 6 6 10 10 22 7 7 11 1 1 2 9 9 25 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 27 6 12 13 12 13 13 5 14 15 14 15 15 7 18 19 18 19 19 8 16 17 16 17 17 9 20 21 20 21 21 10 22 23 22 23 23 11 24 24 2 8 8 25 26 26 109.0045 112.8583 109.1729 109.1731 109.5574 109.5874 106.2766 113.0976 109.3237 109.3124 109.3114 109.334 106.2306 112.836 109.7806 109.3903 109.0204 109.228 106.3779 112.1226 109.8538 109.9316 109.3942 109.3774 105.9722 112.7399 109.6869 108.2397 109.8604 109.3977 106.7235 113.2896 111.0001 111.2222 107.6483 107.864 105.431 125.525 115.5965 118.8764 121.6297 110.9848 127.3854 121.7556 121.4772 116.7672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 6 6 6 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 18 18 18 19 19 19 3 3 3 16 16 16 17 17 17 5 5 20 20 21 21 6 6 22 22 23 23 7 7 24 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 2 8 5 14 15 5 14 15 5 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 11 24 11 24 1 2 1 2 1 2 25 26 25 0.1267 -179.7428 -179.9443 -57.9026 57.9931 -57.8581 64.1836 -179.9207 57.9312 -180.0271 -64.1314 -179.9649 -58.1017 58.1386 58.1654 -179.9714 -63.7311 -58.0735 63.7898 -179.97 -179.9698 -58.1507 58.2248 57.9816 179.8007 -63.8238 -57.9193 63.8998 -179.7248 -177.3092 59.926 -56.1585 60.4438 -62.3211 -178.4056 -55.4123 -178.1771 65.7384 -179.347 -58.0961 58.9563 58.5274 179.7783 -63.1692 -57.1344 64.1165 -178.8311 -121.5926 57.8755 1.0751 -179.4568 117.9182 -62.6136 -177.9746 2.1652 58.9066 -120.9536 -54.4156 125.7242 179.6556 -0.3888 0.2033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,9,7,5,4,3,6,8,10,1,2/CRV:1.3,2.3,9.3,11.1/rA:27OO1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7;s1s2s8;s9;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270069 0.000000 4.917902 4.377446 0.000000 6.253749 5.298139 1.532730 0.000000 7.472186 6.752638 2.559311 1.532449 0.000000 3.735106 2.857659 1.532690 2.560249 3.930110 0.000000 8.790267 7.813449 3.931219 2.560686 1.533170 5.118710 0.000000 2.374200 2.436387 2.544423 3.919601 5.101228 1.529726 6.438109 0.000000 10.002982 9.198295 5.094280 3.902950 2.535185 6.426105 1.500806 7.634456 0.000000 1.359000 1.222977 3.901872 5.100070 6.426451 2.540491 7.656252 1.512717 8.943746 0.000000 10.941714 10.130453 6.104263 4.912271 3.605088 7.400384 2.506700 8.602109 1.337724 9.892932 0.000000 5.077427 4.793031 1.096713 2.158870 2.810539 2.160375 4.245747 2.790884 5.248385 4.195896 6.379065 0.000000 5.001570 4.799294 1.097143 2.155234 2.757134 2.155378 4.181505 2.743683 5.177136 4.164278 6.037506 1.761533 0.000000 6.488237 5.299324 2.159195 1.096788 2.160059 2.812248 2.807324 4.240170 4.196251 5.262586 5.307160 2.488148 3.059733 0.000000 6.384444 5.235913 2.155915 1.097019 2.154955 2.759165 2.765207 4.173360 4.174463 5.184116 4.958037 3.059925 2.517223 1.761421 0.000000 4.009467 2.809981 2.162299 2.769790 4.187653 1.097243 5.193396 2.156856 6.561478 2.773887 7.395845 3.065677 2.522008 3.118223 2.514861 0.000000 4.047625 2.777698 2.160835 2.810691 4.249916 1.097125 5.287528 2.161542 6.652569 2.774554 7.712360 2.494121 3.061248 2.617354 3.104019 1.758166 0.000000 7.485717 6.994634 2.764157 2.157249 1.097606 4.181467 2.157836 5.166941 2.773847 6.549305 3.561884 3.114675 2.507308 3.062219 2.514694 4.353207 4.743635 0.000000 7.612598 7.062996 2.799842 2.156057 1.097517 4.240543 2.163229 5.258359 2.765463 6.642608 3.994919 2.604425 3.091899 2.491552 3.057914 4.740952 4.456597 1.760149 0.000000 8.858525 7.751259 4.196419 2.779029 2.157864 5.202501 1.097133 6.572874 2.146519 7.689710 2.632612 4.752316 4.357846 3.128365 2.531096 5.043275 5.435048 2.508232 3.064854 0.000000 8.979596 7.829688 4.229847 2.789162 2.157404 5.263990 1.096964 6.657470 2.115532 7.784006 3.175473 4.442816 4.725020 2.588157 3.083483 5.396114 5.202566 3.060727 2.506152 1.758312 0.000000 2.637288 3.103352 2.781190 4.225249 5.253269 2.160065 6.660620 1.095758 7.763292 2.122214 8.822924 2.578437 3.070375 4.443557 4.722992 3.063017 2.507420 5.377900 5.179354 6.965157 6.824452 0.000000 2.585149 3.128658 2.782343 4.193773 5.200392 2.157051 6.581036 1.095897 7.681657 2.123296 8.540988 3.144255 2.528814 4.754442 4.347388 2.493491 3.064095 5.032016 5.428938 6.654439 6.969871 1.782057 0.000000 10.247150 9.566354 5.355277 4.316394 2.886005 6.757437 2.221030 7.878608 1.086827 9.239432 2.089724 5.284686 5.486007 4.510423 4.814792 7.054270 6.928160 3.193269 2.680829 3.107126 2.557433 7.856511 7.967913 0.000000 11.839299 11.123065 6.995994 5.879887 4.486025 8.352899 3.489684 9.496952 2.105848 10.832552 1.084575 7.178424 6.881792 6.267929 5.996491 8.399679 8.676068 4.375097 4.706399 3.713792 4.078861 9.655544 9.402521 2.408662 0.000000 10.938849 10.028018 6.239377 5.002127 3.902513 7.412433 2.762193 8.651970 2.117663 9.863667 1.084324 6.687174 6.124064 5.455773 4.806932 7.247221 7.767623 3.778293 4.534661 2.429882 3.476854 9.002835 8.547875 3.068528 1.859213 0.000000 0.980986 2.393210 5.772164 7.034843 8.319427 4.480719 9.585984 3.249549 10.845374 1.949866 11.775978 5.967973 5.900005 7.204172 7.096284 4.636238 4.672306 8.365648 8.492369 9.606183 9.731350 3.542358 3.498490 11.117992 12.698316 11.733080 0.000000 5.3431368 0.2343941 0.2295026 -9.89060 -9.88899 -9.88805 -9.88614 -9.88524 -9.88175 -1.03607 -0.94910 -0.74380 -0.72747 -0.69547 -0.65429 -0.60818 -0.56409 -0.52416 -0.51909 -0.49360 -0.44633 -0.44411 -0.42684 -0.41330 -0.40833 -0.38957 -0.37855 -0.36251 -0.35477 -0.34454 -0.33298 -0.31757 -0.31276 -0.30091 -0.28862 -0.28538 -0.28088 -0.27790 -0.27480 -0.23170 -0.22093 -0.03902 -0.01440 0.04032 0.08115 0.08952 0.10375 0.11599 0.12139 0.12901 0.14367 0.14991 0.15854 0.16204 0.16481 0.17321 0.17683 0.18989 0.19527 0.19904 0.20120 0.21585 0.22125 0.23205 0.23565 0.23945 0.24946 0.25926 0.27208 0.27428 0.29339 0.30066 0.30771 0.31406 0.32210 0.33137 0.34675 0.35548 0.36553 0.37730 0.38455 0.39653 0.42139 0.42381 0.44356 0.44674 0.45827 0.48411 0.49582 0.51524 0.51949 0.53038 0.54883 0.57887 0.61158 0.61798 0.64408 0.65258 0.70272 0.75958 0.79045 0.80841 0.84173 0.86461 0.87387 0.90406 0.90841 0.95427 0.96399 0.99758 0.99797 1.01275 1.01898 1.05934 1.08136 1.09853 1.13004 1.15559 1.16265 1.17727 1.20274 1.21387 1.26596 1.30984 1.37349 1.41048 1.51137 1.56964 1.68233 22.38973 22.43690 22.52595 22.57901 22.62585 22.66829 22.68748 22.69477 22.71075 41.45517 41.52799 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 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 -18.81155 -18.76235 -10.03469 -9.91017 -9.89651 -9.89060 -9.88899 -9.88805 -9.88614 -9.88524 -9.88175 -1.03607 -0.94910 -0.74380 -0.72747 -0.69547 -0.65429 -0.60818 -0.56409 -0.52416 -0.51909 -0.49360 -0.44633 -0.44411 -0.42684 -0.41330 -0.40833 -0.38957 -0.37855 -0.36251 -0.35477 -0.34454 -0.33298 -0.31757 -0.31276 -0.30091 -0.28862 -0.28538 -0.28088 -0.27790 -0.27480 -0.23170 -0.22093 -0.03902 -0.01440 0.04032 0.08115 0.08952 0.10375 0.11599 0.12139 0.12901 0.14367 0.14991 0.15854 0.16204 0.16481 0.17321 0.17683 0.18989 0.19527 0.19904 0.20120 0.21585 0.22125 0.23205 0.23565 0.23945 0.24946 0.25926 0.27208 0.27428 0.29339 0.30066 0.30771 0.31406 0.32210 0.33137 0.34675 0.35548 0.36553 0.37730 0.38455 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0.19767 -0.23953 -0.33391 0.29301 -0.29615 0.18461 -0.10430 0.33260 0.01055 -0.02566 -0.03736 0.03269 -0.03925 -0.04386 0.01870 -0.00754 -0.00681 -0.00398 0.00228 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85943 0.95191 0.86751 1.00568 1.20794 1.26430 0.18923 0.41298 0.50579 1.13248 0.85921 0.97522 0.83844 1.30868 1.07351 1.01739 0.44071 0.20343 0.36750 1.17426 0.81420 0.72452 0.60725 0.86548 0.88640 0.92192 0.04381 0.14126 0.19492 1.17426 0.81420 0.72520 0.60521 0.86370 0.88547 0.92433 0.04285 0.13920 0.20822 1.17428 0.81422 0.72677 0.60051 0.85841 0.88615 0.92544 0.03674 0.13875 0.22335 1.17425 0.81424 0.72430 0.60585 0.85285 0.88869 0.93612 0.04453 0.10886 0.23230 1.17424 0.81419 0.72819 0.63369 0.87047 0.89001 0.93104 0.07014 0.14065 0.20916 1.17420 0.81417 0.72856 0.62034 0.85661 0.90898 0.93945 0.07396 0.15300 0.22622 1.17448 0.81409 0.76303 0.43149 0.88269 0.79668 0.90317 0.02790 0.16361 0.09432 1.17461 0.81395 0.80962 0.21107 0.87879 0.85852 0.71738 0.11074 0.08795 0.18319 1.17443 0.81425 0.75571 0.56919 0.90695 0.82188 0.90079 0.19755 0.28036 0.18606 0.51920 0.28343 0.51891 0.28885 0.51870 0.28033 0.51878 0.28213 0.51657 0.26568 0.51638 0.26168 0.51791 0.26921 0.51902 0.28088 0.51734 0.27543 0.51578 0.27953 0.51160 0.23846 0.51150 0.23956 0.52202 0.25287 0.51847 0.26404 0.51861 0.25575 0.47843 0.14432 -0.2992 1.4302 0.2632 1.4847 -66.0943 -74.6591 -65.4156 -4.5393 1.1616 0.8680 2.6287 -5.9361 3.3074 -4.5393 1.1616 0.8680 -132.3780 -0.2773 0.0486 11.8799 27.2725 -5.6838 -8.7176 -1.7745 1.6398 6.7503 -4827.3642 -276.3717 -146.6331 48.0250 50.7147 -4.5772 -3.7085 8.9603 1.8376 -1106.7288 -909.0077 -63.7581 25.9415 3.3563 -3.2996 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 0 140.0951 AuxInfo=1/0/N:11,9,7,5,4,3,6,8,10,1,2/CRV:1.3,2.3,9.3,11.1/rA:27OO1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7;s1s2s8;s9;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320670 0.000000 4.967594 4.445225 0.000000 6.318342 5.368467 1.545111 0.000000 7.545744 6.836620 2.578209 1.544949 0.000000 3.787592 2.914990 1.544337 2.574137 3.956991 0.000000 8.881880 7.903093 3.964432 2.580480 1.552509 5.154595 0.000000 2.408651 2.482615 2.559063 3.943254 5.137264 1.540225 6.487358 0.000000 10.098757 9.297045 5.131218 3.929770 2.553489 6.469518 1.514157 7.690137 0.000000 1.406164 1.250537 3.920870 5.126481 6.465741 2.552669 7.706931 1.515803 9.001775 0.000000 11.129545 10.315445 6.190545 4.983910 3.654171 7.510393 2.553831 8.732421 1.357026 10.036071 0.000000 5.094890 4.861108 1.110410 2.178836 2.804149 2.183136 4.251399 2.790365 5.239131 4.204143 6.409053 0.000000 5.083684 4.885377 1.110213 2.178693 2.804649 2.183376 4.251389 2.790026 5.261628 4.210782 6.169055 1.776690 0.000000 6.510189 5.322885 2.180557 1.110095 2.180255 2.801809 2.806850 4.234175 4.202261 5.248227 5.354379 2.534909 3.095002 0.000000 6.501530 5.345527 2.180189 1.109798 2.180327 2.802227 2.806597 4.233967 4.229816 5.253781 5.064418 3.094808 2.534133 1.775570 0.000000 4.078865 2.864632 2.184373 2.810226 4.252755 1.106951 5.279021 2.174843 6.663607 2.792201 7.572262 3.100145 2.543919 3.130727 2.582006 0.000000 4.091567 2.822304 2.185253 2.811665 4.253627 1.106792 5.280381 2.174509 6.647223 2.781138 7.769306 2.544255 3.100805 2.583062 3.132840 1.767651 0.000000 7.630149 7.137754 2.815141 2.185047 1.108394 4.254849 2.181845 5.263798 2.801727 6.652986 3.612817 3.134769 2.585122 3.098680 2.540864 4.455917 4.795083 0.000000 7.631462 7.114395 2.810237 2.181193 1.109984 4.248636 2.185723 5.258081 2.766525 6.642363 4.015406 2.578462 3.132976 2.535165 3.096490 4.789194 4.449171 1.776068 0.000000 9.030964 7.912011 4.266776 2.829011 2.189840 5.292796 1.107530 6.685006 2.158409 7.812638 2.679741 4.798051 4.451095 3.157756 2.600846 5.182834 5.483550 2.529811 3.101612 0.000000 8.985663 7.834241 4.224051 2.777944 2.173710 5.237375 1.111215 6.635908 2.155250 7.753092 3.246614 4.421964 4.760881 2.543844 3.095403 5.419011 5.126793 3.088271 2.537200 1.780365 0.000000 2.637227 3.162354 2.810366 4.255091 5.277298 2.196446 6.690764 1.108377 7.786282 2.131871 8.911060 2.583561 3.129312 4.452859 4.789834 3.104011 2.555195 5.460766 5.161995 7.058545 6.789679 0.000000 2.605751 3.187417 2.820220 4.262670 5.288179 2.198705 6.699814 1.107651 7.812037 2.134159 8.752161 3.142927 2.594394 4.796611 4.456579 2.552155 3.104941 5.179506 5.469547 6.837111 7.020930 1.763155 0.000000 10.245098 9.584175 5.335828 4.302650 2.869784 6.734563 2.224946 7.854330 1.102436 9.211816 2.121749 5.210410 5.521157 4.480344 4.837457 7.094951 6.858362 3.196157 2.632155 3.121871 2.587597 7.793939 8.014904 0.000000 12.019725 11.306082 7.082355 5.956218 4.541175 8.462249 3.549721 9.623645 2.146675 10.971782 1.095988 7.202031 7.016514 6.321807 6.109263 8.578722 8.731568 4.432346 4.727861 3.772628 4.167235 9.734236 9.610418 2.466460 0.000000 11.213098 10.287660 6.371605 5.109944 3.978780 7.580976 2.825483 8.850995 2.145048 10.083701 1.097462 6.766553 6.294615 5.536184 4.948363 7.481706 7.882171 3.850512 4.586519 2.493025 3.558806 9.160803 8.830469 3.111076 1.867892 0.000000 0.995963 2.389482 5.812875 7.084466 8.383492 4.514738 9.663365 3.274630 10.931053 1.970116 11.959629 5.983106 5.978411 7.202056 7.198362 4.683854 4.688598 8.506507 8.503383 9.766847 9.714713 3.546182 3.526672 11.105266 12.876650 12.005573 0.000000 5.4345034 0.2292272 0.2237914 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= 136 136 136 136 136 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4227 LenP2D= 14236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.61D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -501.995391423561 -502.018503581258 -0.023112157697 -502.222028500635 -0.203524919377 -501.496373961120 0.725654539515 -502.254700840622 -0.758326879502 -502.327192377690 -0.072491537068 -502.328244100119 -0.001051722429 -502.328356088821 -0.000111988702 -502.328363919787 -0.000007830966 -502.328463582426 -0.000099662639 -502.328463310806 0.000000271620 -502.328463705260 -0.000000394454 -502.328463712531 -0.000000007271 -502.328463722790 -0.000000010259 -502.328463723866 -0.000000001076 -502.328463723881 -0.000000000014 -502.328463723881 -0.000000000001 -502.328463724 17 5.003699516553e+02 -2.306006062919e+03 7.359774394437e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 4160749568 MDV= 4109121704 LenX= 4109121704 LenY= 4109101099 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17709544e-01 5.62682723e-01 1.03533427e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014249773 0.028297136 -0.000442029 -0.007990105 -0.044419248 -0.001061469 -0.001106277 -0.001478391 -0.001222981 -0.000341456 0.001583583 -0.000075607 -0.003274595 0.001108260 0.000793939 0.000708246 -0.002019702 0.000909258 -0.000064211 0.000076797 0.002225568 0.001810912 -0.004957098 0.000159405 -0.009951955 -0.003849800 0.002689045 0.027496875 0.017962215 0.001169693 0.011766354 0.003051757 -0.006697400 0.000275049 0.005296044 0.006826438 0.001263915 0.006549071 -0.005493170 -0.000358566 -0.006277596 0.005509506 -0.000376838 -0.005250013 -0.006414354 -0.000103328 -0.004267849 -0.004702583 -0.001380772 -0.005046050 0.003738153 0.000949742 0.005083995 -0.004832563 0.000850815 0.004857668 0.006344373 0.001426818 -0.003149742 -0.005853203 -0.002661553 -0.006577520 0.006676311 -0.001074087 0.007847618 0.003683012 -0.001118280 0.008160600 -0.002336853 -0.000614795 0.005031510 0.008682065 0.007847166 0.003142203 -0.001807341 0.000113669 -0.003852005 -0.007426897 -0.009842971 -0.006903443 -0.001040316 0.044419248 0.008359835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.334611409622 -502.334639189632 -0.000027780010 -502.334633920058 0.000005269574 -502.334639792856 -0.000005872798 -502.334640041145 -0.000000248289 -502.334640047335 -0.000000006190 -502.334640047797 -0.000000000462 -502.334640047836 -0.000000000039 -502.334640047833 0.000000000003 -502.334640048 9 4.997425443017e+02 -2.292288306199e+03 7.295063441864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 4160749568 MDV= 4109121704 LenX= 4109121704 LenY= 4109101099 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.810377 -18.768487 -10.039109 -9.918508 -9.902416 -9.897981 -9.895213 -9.894887 -9.892399 -9.891631 -9.887868 -1.016431 -0.936397 -0.740661 -0.723666 -0.691971 -0.650906 -0.603457 -0.556360 -0.520726 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0.205769 0.199341 0.251922 0.252744 0.212044 0.214167 0.217553 0.375447 0.00000 -5.06323379e-03 5.55121304e-01 9.21575866e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0129 1.4110 0.2342 1.4303 -68.7917 -74.6391 -65.9401 -4.2176 0.1555 0.9909 0.9986 -4.8488 3.8502 -4.2176 0.1555 0.9909 -117.1200 0.7140 -2.6564 12.7030 25.3917 -4.8087 -7.7265 -1.4730 0.1365 7.5141 -5034.4571 -284.1777 -136.4688 64.4524 1.5084 -4.9298 -4.7509 21.6035 0.4229 -1140.8802 -941.6368 -62.5725 30.8960 10.2555 -1.9248 0 -502.33464 5.93E-9 1.024E-4 0.74247,-3.6049794,2.8625094,-3.1356867,0.1155891,0.7367414 C01[X(C9H16O2)] -0.0050632 0.5551213 0.0921576 @ -0.000257459 0.000229639 0.000022372 0.000028407 0.000377103 -0.000001639 0.000020204 0.000021336 0.000002853 0.000001923 -0.000004508 0.000000480 -0.000003023 -0.000027992 0.000004412 -0.000005533 0.000004458 -0.000006431 -0.000033533 0.000017919 -0.000005784 -0.000084171 0.000108930 0.000079465 -0.000022776 0.000004796 0.000049356 0.000231603 -0.000697337 -0.000021366 0.000024199 -0.000030580 -0.000044883 -0.000001758 0.000005824 -0.000004928 -0.000000456 0.000015083 -0.000017801 -0.000003537 0.000006606 0.000014524 0.000001263 -0.000021253 -0.000003762 0.000012140 -0.000031466 -0.000004411 0.000006736 -0.000004311 0.000021940 -0.000002612 0.000018299 -0.000017494 0.000006948 0.000004998 0.000003347 -0.000003742 -0.000008439 0.000000320 0.000015488 -0.000009544 0.000016964 0.000014156 0.000000347 -0.000036037 0.000032269 -0.000022965 -0.000046033 0.000001563 0.000015087 -0.000001893 0.000014809 0.000007782 0.000009368 0.000005331 -0.000008224 -0.000004448 0.000001563 0.000028412 -0.000008489 140.0951 AuxInfo=1/0/N:11,9,7,5,4,3,6,8,10,1,2/CRV:1.3,2.3,9.3,11.1/rA:27OO1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7;s1s2s8;s9;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035860 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,7,5,4,3,6,8,10,1,2/CRV:1.3,2.3,9.3,11.1/rA:27OO1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7;s1s2s8;s9;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6026.inp" -scrdir="/scratch/" chk=000035860-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035860 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000702 0.000106 0.158586 0.023072 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.115837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 560.7047760534 142 328 142 43 43 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 27 27 27 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 0 140.0951 AuxInfo=1/0/N:11,9,7,5,4,3,6,8,10,1,2/CRV:1.3,2.3,9.3,11.1/rA:27OO1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7;s1s2s8;s9;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320670 0.000000 4.967594 4.445225 0.000000 6.318342 5.368467 1.545111 0.000000 7.545744 6.836620 2.578210 1.544949 0.000000 3.787592 2.914991 1.544337 2.574136 3.956990 0.000000 8.881879 7.903092 3.964432 2.580479 1.552509 5.154594 0.000000 2.408651 2.482615 2.559062 3.943253 5.137264 1.540225 6.487358 0.000000 10.098757 9.297045 5.131218 3.929771 2.553489 6.469518 1.514158 7.690137 0.000000 1.406164 1.250537 3.920870 5.126481 6.465741 2.552669 7.706930 1.515803 9.001775 0.000000 11.129545 10.315445 6.190546 4.983910 3.654171 7.510393 2.553832 8.732421 1.357026 10.036071 0.000000 5.094889 4.861107 1.110410 2.178835 2.804149 2.183136 4.251398 2.790364 5.239131 4.204142 6.409054 0.000000 5.083684 4.885377 1.110213 2.178692 2.804649 2.183376 4.251388 2.790026 5.261628 4.210782 6.169055 1.776690 0.000000 6.510189 5.322885 2.180557 1.110095 2.180254 2.801809 2.806850 4.234175 4.202261 5.248227 5.354380 2.534909 3.095001 0.000000 6.501530 5.345527 2.180189 1.109798 2.180327 2.802227 2.806596 4.233967 4.229816 5.253782 5.064418 3.094807 2.534133 1.775570 0.000000 4.078865 2.864632 2.184373 2.810226 4.252755 1.106951 5.279020 2.174843 6.663607 2.792201 7.572263 3.100144 2.543919 3.130727 2.582007 0.000000 4.091567 2.822304 2.185253 2.811665 4.253626 1.106792 5.280380 2.174508 6.647223 2.781138 7.769306 2.544254 3.100805 2.583062 3.132840 1.767650 0.000000 7.630149 7.137753 2.815140 2.185047 1.108394 4.254848 2.181845 5.263798 2.801727 6.652986 3.612817 3.134768 2.585122 3.098680 2.540864 4.455916 4.795083 0.000000 7.631462 7.114394 2.810237 2.181193 1.109983 4.248635 2.185723 5.258080 2.766525 6.642362 4.015406 2.578462 3.132975 2.535165 3.096490 4.789194 4.449171 1.776068 0.000000 9.030964 7.912010 4.266777 2.829011 2.189841 5.292796 1.107530 6.685006 2.158410 7.812638 2.679742 4.798051 4.451094 3.157756 2.600845 5.182834 5.483550 2.529811 3.101612 0.000000 8.985663 7.834242 4.224052 2.777944 2.173710 5.237375 1.111215 6.635908 2.155250 7.753092 3.246614 4.421964 4.760880 2.543844 3.095403 5.419011 5.126793 3.088271 2.537200 1.780365 0.000000 2.637227 3.162354 2.810366 4.255091 5.277298 2.196446 6.690764 1.108377 7.786283 2.131871 8.911061 2.583562 3.129312 4.452859 4.789834 3.104011 2.555195 5.460765 5.161994 7.058545 6.789679 0.000000 2.605751 3.187416 2.820220 4.262670 5.288179 2.198706 6.699814 1.107652 7.812037 2.134159 8.752162 3.142928 2.594394 4.796612 4.456580 2.552156 3.104941 5.179506 5.469547 6.837111 7.020931 1.763156 0.000000 10.245098 9.584175 5.335828 4.302650 2.869784 6.734563 2.224946 7.854330 1.102436 9.211816 2.121749 5.210410 5.521157 4.480344 4.837457 7.094951 6.858363 3.196157 2.632155 3.121872 2.587597 7.793939 8.014904 0.000000 12.019725 11.306082 7.082355 5.956219 4.541176 8.462249 3.549722 9.623645 2.146676 10.971782 1.095987 7.202031 7.016514 6.321807 6.109263 8.578722 8.731568 4.432346 4.727861 3.772628 4.167235 9.734237 9.610419 2.466460 0.000000 11.213098 10.287660 6.371605 5.109945 3.978781 7.580976 2.825483 8.850995 2.145048 10.083701 1.097463 6.766553 6.294614 5.536184 4.948363 7.481706 7.882171 3.850513 4.586519 2.493025 3.558805 9.160804 8.830469 3.111076 1.867892 0.000000 0.995964 2.389483 5.812875 7.084466 8.383492 4.514739 9.663365 3.274630 10.931053 1.970116 11.959629 5.983107 5.978411 7.202056 7.198362 4.683854 4.688598 8.506507 8.503383 9.766847 9.714713 3.546182 3.526672 11.105266 12.876651 12.005573 0.000000 C9H16O2 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 0 140.0951 AuxInfo=1/0/N:11,9,7,5,4,3,6,8,10,1,2/CRV:1.3,2.3,9.3,11.1/rA:27OO1CCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7;s1s2s8;s9;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.4345033 0.2292272 0.2237914 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= 4851 NPrTT= 24150 LenC2= 4227 LenP2D= 14236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.61D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.014962034816 -502.012845834913 0.002116199903 -502.212986724498 -0.200140889585 -501.451768581037 0.761218143461 -502.263717713441 -0.811949132404 -502.332035159681 -0.068317446239 -502.333808632993 -0.001773473312 -502.334426046523 -0.000617413530 -502.334435425798 -0.000009379276 -502.334647773083 -0.000212347285 -502.334647103257 0.000000669826 -502.334647965317 -0.000000862060 -502.334647962892 0.000000002425 -502.334647969255 -0.000000006363 -502.334647969973 -0.000000000718 -502.334647970015 -0.000000000042 -502.334647970020 -0.000000000005 -502.334647970 17 4.997425190440e+02 -2.292288244026e+03 7.295063009589e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016760. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.26D+02 6.52D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 6.91D+01 2.59D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 1.51D-01 5.79D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 7.27D-05 1.04D-03. 34 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 4.37D-09 8.36D-06. 4 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 3.41D-13 6.34D-08. 1 vectors produced by pass 6 Test12= 5.07D-15 1.19D-09 XBig12= 1.21D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.485 -2.025 89.323 8.441 2.158 80.115 180.642 -1.183 166.868 21.713 3.863 142.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559S Fri May 5 10:08:33 2017 -18.81038 -18.76849 -10.03911 -9.91851 -9.90242 -9.89798 -9.89521 -9.89489 -9.89240 -9.89163 -9.88787 -1.01643 -0.93640 -0.74066 -0.72367 -0.69197 -0.65091 -0.60346 -0.55636 -0.52073 -0.51877 -0.49214 -0.44394 -0.44066 -0.42271 -0.41183 -0.40378 -0.38545 -0.37653 -0.35890 -0.35601 -0.34293 -0.33508 -0.31820 -0.31402 -0.30114 -0.29004 -0.28735 -0.28019 -0.27690 -0.27601 -0.23417 -0.21978 -0.05177 -0.01954 0.03768 0.07807 0.08508 0.09927 0.11081 0.11827 0.12385 0.13665 0.14032 0.14811 0.15202 0.15831 0.16646 0.16848 0.18037 0.18684 0.18978 0.19174 0.20788 0.21420 0.22605 0.23028 0.23381 0.24724 0.25433 0.26510 0.27505 0.29053 0.30035 0.30562 0.30945 0.31758 0.32876 0.34296 0.35286 0.36126 0.37667 0.37999 0.38700 0.41594 0.42544 0.43906 0.44311 0.45123 0.47462 0.49690 0.50015 0.50734 0.51394 0.53567 0.57415 0.59431 0.60962 0.64733 0.65013 0.69794 0.76093 0.78836 0.80359 0.83424 0.85473 0.86433 0.89946 0.90681 0.95025 0.95700 0.98736 0.99155 1.00408 1.00993 1.04722 1.06869 1.08736 1.11382 1.14404 1.15358 1.16179 1.18383 1.19990 1.24234 1.29164 1.35640 1.40025 1.51106 1.56369 1.67709 22.37899 22.42982 22.52062 22.57451 22.61935 22.65744 22.67434 22.68224 22.69432 41.45142 41.52087 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.417472 -0.231512 -0.367706 -0.372389 -0.379156 -0.374405 -0.456734 -0.487486 -0.034768 0.171899 -0.597172 0.190674 0.193226 0.193431 0.198417 0.217155 0.218808 0.211892 0.194282 0.205770 0.199353 0.251923 0.252748 0.212047 0.214169 0.217560 0.375447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.042025 -0.231512 0.016194 0.019459 0.027018 0.061558 -0.051611 0.017184 0.177280 0.171899 -0.165443 0.00000 -7.72826394e-03 -5.59777762e-01 -5.72401304e-02 1.42485279e+02 -2.02472540e+00 8.93231751e+01 8.44146352e+00 2.15768342e+00 8.01152553e+01 -2.4981 -0.0005 -0.0004 0.0004 5.6858 13.6468 25.3567 32.8106 50.1987 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 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 21.7587 30.4419 49.6003 68.5869 74.9666 99.9943 132.3235 140.3739 153.5612 211.7454 254.1950 372.4806 388.8266 449.9292 490.0849 501.1118 587.6172 636.7671 638.2699 722.2238 736.0328 784.0459 856.6443 862.0335 918.4351 940.2883 956.3089 995.2359 1002.3438 1019.4987 1033.3841 1053.7146 1067.5375 1080.9514 1098.1178 1116.8144 1177.2802 1212.1462 1220.1119 1242.9249 1259.2992 1271.7236 1278.3658 1288.3102 1292.2977 1296.1431 1313.1870 1342.5150 1357.7371 1373.8567 1423.7681 1438.0955 1458.7491 1463.7409 1465.2684 1476.5529 1486.4019 1657.6456 1667.6634 2952.0130 2953.4396 2958.1681 2968.6036 2986.5423 2990.7512 2996.1087 3005.8729 3020.3399 3031.3996 3043.5885 3062.5248 3070.4672 3089.4262 3193.0265 3511.6012 3.5488 4.1045 3.6574 2.6502 2.1945 2.5185 2.3739 2.1478 2.6023 5.3190 3.0995 2.8526 3.4014 2.3493 3.1108 1.8053 4.5253 1.3250 1.5522 1.0750 1.1427 1.2785 4.5993 1.3735 1.8590 1.3242 1.4323 4.3266 1.1143 2.3548 2.2694 1.9048 2.7606 2.1822 3.0428 1.4539 1.8791 1.3221 1.3967 1.4246 1.2505 1.3470 1.1223 1.1856 1.1204 1.1214 1.4438 1.5217 1.6467 1.8540 1.1803 1.0849 1.0908 1.0644 1.0877 1.0975 1.1005 4.7816 8.1956 1.0606 1.0608 1.0594 1.0607 1.0614 1.0973 1.0596 1.0979 1.0999 1.0993 1.1030 1.1030 1.0796 1.0739 1.1145 1.0639 0.0010 0.0022 0.0053 0.0073 0.0073 0.0148 0.0245 0.0249 0.0362 0.1405 0.1180 0.2332 0.3030 0.2802 0.4402 0.2671 0.9206 0.3165 0.3726 0.3304 0.3647 0.4630 1.9886 0.6013 0.9239 0.6898 0.7718 2.5249 0.6596 1.4420 1.4279 1.2461 1.8536 1.5023 2.1618 1.0684 1.5345 1.1445 1.2251 1.2966 1.1684 1.2836 1.0807 1.1594 1.1025 1.1099 1.4669 1.6159 1.7886 2.0618 1.4097 1.3220 1.3676 1.3436 1.3759 1.4098 1.4325 7.7412 13.4291 5.4455 5.4517 5.4619 5.5074 5.5779 5.7826 5.6041 5.8448 5.9120 5.9517 6.0202 6.0954 5.9969 6.0391 6.6948 7.7297 0.6274 0.0192 0.2525 0.1861 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