Gaussian 09 GINC-KIMIK2068 CBGUSER 000220874 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,12,13,9,10,7,6,15,8,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s8;s8;s1s3s5;s9;s10;s12s13;s2s4;s15;s6;s6;s7;s7;s5;s9;s10;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5888.inp" -scrdir="/scratch/" chk=000220874.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220874 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 16 16 6 11 7 15 11 15 8 11 21 7 17 18 19 20 9 10 12 22 13 23 14 24 14 25 26 16 27 28 29 1.4567 1.3948 1.4523 1.3881 1.2112 1.2067 1.4331 1.3942 1.0251 1.5247 1.1052 1.1101 1.1046 1.11 1.41 1.4047 1.3953 1.0867 1.3958 1.0942 1.3989 1.09 1.3986 1.0904 1.0873 1.4853 1.1051 1.1015 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 11 1 1 1 7 7 17 2 2 2 6 6 19 5 5 9 8 8 12 8 8 13 1 1 3 9 9 14 10 10 14 12 12 13 2 2 4 15 15 15 27 27 28 1 2 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 11 15 11 21 21 7 17 18 17 18 18 6 19 20 19 20 20 9 10 10 12 22 22 13 23 23 3 5 5 14 24 24 14 25 25 13 26 26 4 16 16 27 28 29 28 29 29 116.374 117.8216 124.6681 117.6453 117.6144 108.5391 101.8878 110.3479 113.0211 111.9094 110.6593 107.9875 102.8602 110.3931 112.7949 111.9471 110.4487 117.0393 122.1684 120.7902 119.0392 121.0453 119.9153 119.0442 120.673 120.2825 123.3135 106.5851 130.0645 120.6271 119.4834 119.8895 120.7319 119.3548 119.9133 119.7674 120.0965 120.1361 121.3653 108.5524 130.0748 109.9678 112.6245 111.172 106.9859 107.3441 108.5226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 15 15 15 7 7 11 11 21 21 8 8 21 21 1 1 1 17 17 17 18 18 18 5 5 10 10 5 5 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 6 6 6 11 11 7 7 7 15 15 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 7 17 18 3 5 6 19 20 4 16 9 10 9 10 1 3 1 3 2 19 20 2 19 20 2 19 20 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 27 28 29 27 28 29 97.7723 -142.7483 -25.1927 8.6678 -173.3444 100.4801 -140.0513 -22.1992 8.1013 -172.7988 -177.7317 2.7996 -0.9046 179.6267 -178.3046 -0.502 4.8674 -177.3299 -107.9668 139.0611 13.7568 139.7883 26.8162 -98.4881 14.0506 -98.9215 135.7742 -179.4021 0.7769 0.0743 -179.7467 179.3797 -0.8277 -0.0694 179.7232 0.0001 -179.948 179.8232 -0.1249 -0.0099 179.966 -179.8034 0.1725 -0.0782 -179.9849 179.8697 -0.037 0.0833 179.99 -179.8924 0.0142 101.7837 -17.436 -139.4747 -79.2207 161.5596 39.5209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6714 LenP2D= 22081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.37D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00279 0.00537 0.00987 0.01248 0.01485 0.01665 0.01778 0.01839 0.01991 0.02043 0.02054 0.02090 0.02107 0.02110 0.02119 0.02129 0.02132 0.04201 0.05279 0.05581 0.05738 0.05805 0.06610 0.07433 0.07705 0.11526 0.11580 0.13597 0.13824 0.15387 0.15987 0.15999 0.16000 0.16005 0.16008 0.16033 0.16139 0.16612 0.21959 0.22001 0.22166 0.22793 0.23282 0.24025 0.24538 0.24938 0.25200 0.26127 0.26888 0.28795 0.30449 0.32488 0.32606 0.32921 0.33113 0.33246 0.33519 0.33539 0.33682 0.34179 0.34772 0.34836 0.35158 0.35186 0.35404 0.38363 0.41139 0.41260 0.41817 0.43119 0.43720 0.44614 0.45496 0.45999 0.46947 0.47770 0.48795 0.51678 0.87087 1.00752 RFO step: Lambda=-2.68152510D-08. 1 2 3 0.00187885 0.00000148 0.00000000 0.00000085 0.00000005 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 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 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 2.79521 2.67651 2.80585 2.65978 2.37444 2.36303 2.68795 2.60679 1.93221 2.89218 2.08490 2.08768 2.08447 2.08724 2.68475 2.68324 2.66300 2.07396 2.66770 2.06332 2.67311 2.07030 2.67140 2.07094 2.06927 2.85238 2.08930 2.08148 2.07834 2.03477 2.04643 2.23323 2.04813 2.00114 1.94882 1.82561 1.91189 1.91931 1.92982 1.92597 1.93641 1.82543 1.91683 1.91819 1.93399 1.93034 2.04592 2.14579 2.09147 2.09770 2.09231 2.09317 2.08069 2.08886 2.11364 2.17101 1.87294 2.23915 2.10028 2.08477 2.09814 2.11608 2.07556 2.09155 2.08015 2.10047 2.10256 2.15023 1.91850 2.21421 1.88887 1.93853 1.91946 1.88102 1.90261 1.93212 1.69319 -2.51496 -0.45058 0.09678 -3.05810 1.66467 -2.55124 -0.47942 0.10632 -3.01275 -3.11073 0.03589 -0.01139 3.13524 -3.10304 0.02458 0.07985 -3.07572 -1.49028 2.78263 0.64386 2.77446 0.76418 -1.37459 0.64323 -1.36705 2.77737 -3.13656 0.00798 0.00016 -3.13848 3.13615 -0.00696 -0.00029 3.13979 0.00021 -3.14024 3.13884 -0.00161 0.00005 3.14158 -3.14001 0.00152 -0.00044 -3.14126 3.14000 -0.00082 0.00031 3.14113 -3.14122 -0.00039 1.38269 -0.67883 -2.82379 -1.73535 2.48632 0.34136 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00010 -0.00003 -0.00007 -0.00007 -0.00001 0.00001 0.00012 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00004 0.00001 0.00001 0.00005 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00005 0.00003 0.00002 -0.00014 0.00018 -0.00004 -0.00003 0.00003 0.00001 -0.00011 0.00013 -0.00006 -0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00010 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00005 0.00007 0.00002 0.00004 -0.00007 -0.00008 0.00001 0.00087 0.00087 0.00096 -0.00005 0.00000 0.00011 0.00012 0.00017 -0.00001 0.00001 0.00028 0.00032 0.00001 0.00005 -0.00004 0.00001 0.00022 0.00028 0.00042 0.00033 0.00030 0.00029 0.00020 0.00017 0.00028 0.00020 0.00016 0.00007 0.00007 0.00003 0.00003 -0.00006 -0.00011 -0.00002 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00057 0.00060 0.00054 0.00060 0.00062 0.00057 -0.00009 -0.00003 -0.00005 0.00003 0.00002 0.00003 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00007 0.00007 0.00005 0.00002 -0.00007 -0.00018 0.00014 0.00004 0.00010 -0.00006 -0.00003 -0.00013 0.00005 0.00004 0.00007 -0.00004 0.00001 -0.00001 0.00005 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00005 0.00008 0.00004 0.00033 0.00043 0.00049 0.00015 0.00008 0.00053 0.00058 0.00064 -0.00017 -0.00014 -0.00002 0.00009 0.00010 0.00021 0.00027 0.00019 0.00015 0.00008 0.00047 0.00044 0.00041 0.00035 0.00032 0.00028 0.00036 0.00033 0.00029 0.00011 0.00011 0.00001 0.00001 -0.00011 -0.00012 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00104 -0.00096 -0.00096 -0.00101 -0.00093 -0.00093 -0.00013 -0.00012 -0.00008 -0.00004 -0.00005 0.00002 -0.00002 0.00012 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00006 0.00002 0.00001 -0.00001 0.00005 0.00004 0.00000 0.00005 -0.00006 -0.00032 0.00033 -0.00001 0.00007 -0.00003 -0.00002 -0.00024 0.00018 -0.00001 0.00007 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00006 -0.00006 0.00010 -0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00004 -0.00002 0.00008 -0.00002 0.00001 -0.00012 0.00000 0.00005 0.00119 0.00131 0.00145 0.00010 0.00008 0.00064 0.00070 0.00081 -0.00018 -0.00012 0.00026 0.00041 0.00011 0.00026 0.00023 0.00021 0.00037 0.00035 0.00089 0.00077 0.00071 0.00064 0.00052 0.00045 0.00064 0.00052 0.00046 0.00018 0.00018 0.00003 0.00004 -0.00017 -0.00023 -0.00002 -0.00008 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00005 0.00008 0.00000 -0.00003 -0.00002 -0.00004 0.00002 0.00005 -0.00001 0.00002 -0.00047 -0.00036 -0.00042 -0.00041 -0.00030 -0.00036 2.79508 2.67639 2.80577 2.65973 2.37439 2.36305 2.68793 2.60691 1.93220 2.89218 2.08489 2.08769 2.08448 2.08724 2.68476 2.68324 2.66301 2.07397 2.66773 2.06331 2.67312 2.07031 2.67141 2.07095 2.06928 2.85244 2.08932 2.08149 2.07833 2.03482 2.04647 2.23323 2.04818 2.00108 1.94850 1.82593 1.91189 1.91938 1.92979 1.92595 1.93617 1.82561 1.91682 1.91825 1.93400 1.93036 2.04588 2.14584 2.09145 2.09772 2.09231 2.09315 2.08069 2.08892 2.11358 2.17111 1.87288 2.23911 2.10027 2.08476 2.09815 2.11609 2.07554 2.09155 2.08014 2.10049 2.10256 2.15029 1.91845 2.21419 1.88895 1.93851 1.91946 1.88090 1.90260 1.93217 1.69438 -2.51365 -0.44913 0.09688 -3.05802 1.66531 -2.55054 -0.47861 0.10614 -3.01287 -3.11047 0.03630 -0.01128 3.13549 -3.10281 0.02478 0.08022 -3.07537 -1.48939 2.78341 0.64457 2.77509 0.76470 -1.37414 0.64387 -1.36652 2.77782 -3.13639 0.00817 0.00019 -3.13844 3.13597 -0.00719 -0.00031 3.13972 0.00019 -3.14025 3.13882 -0.00162 0.00004 -3.14158 -3.13996 0.00160 -0.00044 -3.14129 3.13998 -0.00087 0.00033 3.14118 -3.14123 -0.00038 1.38222 -0.67919 -2.82421 -1.73575 2.48602 0.34100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.007090 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.154219e-08 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 16 16 6 11 7 15 11 15 8 11 21 7 17 18 19 20 9 10 12 22 13 23 14 24 14 25 26 16 27 28 29 1.4792 1.4163 1.4848 1.4075 1.2565 1.2505 1.4224 1.3795 1.0225 1.5305 1.1033 1.1048 1.1031 1.1045 1.4207 1.4199 1.4092 1.0975 1.4117 1.0919 1.4145 1.0956 1.4136 1.0959 1.095 1.5094 1.1056 1.1015 1.0998 -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 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 6 7 8 8 11 1 1 1 7 7 17 2 2 2 6 6 19 5 5 9 8 8 12 8 8 13 1 1 3 9 9 14 10 10 14 12 12 13 2 2 4 15 15 15 27 27 28 1 2 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 11 15 11 21 21 7 17 18 17 18 18 6 19 20 19 20 20 9 10 10 12 22 22 13 23 23 3 5 5 14 24 24 14 25 25 13 26 26 4 16 16 27 28 29 28 29 29 116.5838 117.2519 127.9545 117.3494 114.6567 111.6591 104.5997 109.5435 109.9684 110.5703 110.35 110.9483 104.5894 109.8264 109.904 110.8096 110.6006 117.2223 122.9448 119.8322 120.1896 119.8805 119.9296 119.2149 119.6826 121.1024 124.3896 107.3113 128.294 120.3369 119.4486 120.2145 121.2425 118.9206 119.8369 119.1839 120.3483 120.4678 123.199 109.9217 126.865 108.224 111.0693 109.9769 107.7746 109.0113 110.7021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 15 15 15 7 7 11 11 21 21 8 8 21 21 1 1 1 17 17 17 18 18 18 5 5 10 10 5 5 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 6 6 6 11 11 7 7 7 15 15 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 7 17 18 3 5 6 19 20 4 16 9 10 9 10 1 3 1 3 2 19 20 2 19 20 2 19 20 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 27 28 29 27 28 97.0124 -144.0965 -25.8161 5.5452 -175.2163 95.3786 -146.1754 -27.4687 6.0919 -172.6178 -178.2317 2.0566 -0.6525 179.6358 -177.7911 1.4082 4.5748 -176.2259 -85.3866 159.4332 36.8906 158.9646 43.7845 -78.7582 36.8542 -78.3259 159.1315 -179.7119 0.4574 0.0092 -179.8215 179.688 -0.3987 -0.0164 179.8969 0.0118 -179.9226 179.8425 -0.092 0.0029 -180.0008 -179.9092 0.0872 -0.0252 -179.9811 179.9088 -0.0471 0.0179 179.9737 -179.9785 -0.0226 79.2225 -38.8939 -161.7912 -99.428 142.4556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:16,14,12,13,9,10,7,6,15,8,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s8;s8;s1s3s5;s9;s10;s12s13;s2s4;s15;s6;s6;s7;s7;s5;s9;s10;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.305843 0.000000 2.295272 3.461242 0.000000 3.525299 2.264207 3.468936 0.000000 2.235942 4.801094 2.363196 4.005578 0.000000 1.456713 2.408681 2.728483 3.561440 3.592479 0.000000 2.420571 1.452347 3.540092 2.710876 4.303712 1.524717 0.000000 3.622913 5.824937 2.999599 4.731243 1.433140 4.894767 5.558764 0.000000 4.632795 6.996474 4.386580 5.680148 2.424715 6.014413 6.604853 1.410001 0.000000 4.325559 5.986706 2.885062 4.989483 2.484110 5.351984 6.032148 1.404725 2.447272 0.000000 1.394808 3.645556 1.211222 3.397051 1.394200 2.423366 3.270964 2.504155 3.740420 2.974930 0.000000 5.940862 8.107448 5.352155 6.673326 3.705787 7.277101 7.856855 2.417638 1.395311 2.806400 4.916180 0.000000 5.707029 7.264015 4.224445 6.102737 3.743951 6.746099 7.387338 2.413528 2.804130 1.395755 4.368368 2.419838 0.000000 6.396810 8.230952 5.294000 6.863451 4.224679 7.597191 8.203835 2.792551 2.427461 2.428839 5.175087 1.398892 1.398580 0.000000 3.697511 1.388141 3.365330 1.206661 4.557175 3.296715 2.432720 5.329446 6.449812 5.384326 3.615379 7.431638 6.539006 7.477253 0.000000 4.913913 2.333437 3.989720 2.443285 5.588485 4.399996 3.696686 6.128816 7.318342 5.854705 4.596879 8.127780 6.855150 7.930518 1.485263 0.000000 2.001681 3.297706 3.616762 4.571372 4.200911 1.105185 2.205488 5.562336 6.582712 6.128371 3.192336 7.889467 7.518824 8.302867 4.328244 5.425069 0.000000 2.116367 2.430747 2.316668 3.821320 3.875308 1.110126 2.195521 4.993629 6.256780 5.162585 2.520742 7.410557 6.523791 7.531554 3.290441 4.064611 1.821959 0.000000 3.302327 2.010833 4.556288 3.582096 5.326479 2.202221 1.104553 6.624304 7.636426 7.121314 4.304015 8.915333 8.483285 9.296096 3.193398 4.303339 2.431121 2.832870 0.000000 2.445076 2.113063 3.791790 2.295148 3.985059 2.195923 1.110036 5.223824 6.104920 5.870786 3.263990 7.372639 7.182037 7.848358 2.531739 3.984118 2.833599 3.030039 1.819048 0.000000 2.309493 5.132887 3.222300 4.309088 1.025057 3.757683 4.381200 2.113740 2.573424 3.384619 2.078316 3.964143 4.526562 4.763037 4.984828 6.178759 4.188549 4.292693 5.312712 3.897663 0.000000 4.632850 7.196794 4.906985 5.883494 2.644655 6.073062 6.610926 2.179357 1.086747 3.435658 4.038216 2.154153 3.890850 3.409734 6.741663 7.771986 6.523548 6.492866 7.573886 6.002537 2.348550 0.000000 4.066508 5.334753 2.162934 4.636591 2.739531 4.843276 5.548839 2.176891 3.440995 1.094232 2.675975 3.900624 2.164666 3.420166 4.798131 5.112465 5.677596 4.463476 6.616979 5.567043 3.752684 4.344810 0.000000 6.782981 9.033627 6.387303 7.511235 4.575322 8.165509 8.709109 3.406442 2.152223 3.896394 5.863721 1.089999 3.407681 2.159789 8.347338 9.091490 8.724454 8.376508 9.743629 8.145880 4.651639 2.473769 4.990614 0.000000 6.415442 7.650004 4.644239 6.590951 4.630299 7.308589 7.943788 3.401375 3.894486 2.151536 5.032578 3.408229 1.090358 2.160061 6.890240 6.979062 8.120637 6.939995 9.030643 7.836795 5.489957 4.981198 2.482055 4.308417 0.000000 7.480489 9.226408 6.296685 7.806772 5.311864 8.664629 9.256913 3.879826 3.410894 3.412228 6.243654 2.159742 2.159881 1.087276 8.416026 8.772839 9.378056 8.562313 10.353384 8.897789 5.831020 4.304354 4.315092 2.487296 2.488207 0.000000 4.929646 2.946015 3.510780 2.922267 5.310676 4.565763 4.212766 5.662302 6.910666 5.168160 4.334982 7.607212 6.087226 7.254602 2.132700 1.105140 5.622072 4.041600 4.953260 4.538695 6.047314 7.496766 4.337291 8.614960 6.095752 8.052560 0.000000 5.360954 2.395455 4.543482 3.298693 6.342969 4.564066 3.847520 6.985824 8.229726 6.697340 5.210077 9.081837 7.736897 8.869935 2.162901 1.101533 5.479160 4.124422 4.217377 4.367358 6.916318 8.665906 5.868486 10.067067 7.814876 9.721755 1.773690 0.000000 5.754039 3.200242 4.861247 2.741785 6.226387 5.350039 4.492084 6.645251 7.727364 6.358360 5.395679 8.445493 7.228784 8.228721 2.144337 1.100619 6.379027 5.113102 5.052907 4.588072 6.780795 8.178711 5.711732 9.357982 7.322503 9.004917 1.777049 1.787463 0.000000 1.0304539 0.2631759 0.2357392 -10.05241 -10.02653 -9.96125 -9.95774 -9.95372 -9.90575 -9.90410 -9.90143 -9.90088 -9.89661 -9.89524 -1.03432 -1.02593 -0.95304 -0.94409 -0.87131 -0.77684 -0.72417 -0.69037 -0.68062 -0.66708 -0.61312 -0.57216 -0.55619 -0.51922 -0.51265 -0.50050 -0.47665 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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 -18.79971 -18.79692 -18.75887 -18.75861 -14.04362 -10.05241 -10.02653 -9.96125 -9.95774 -9.95372 -9.90575 -9.90410 -9.90143 -9.90088 -9.89661 -9.89524 -1.03432 -1.02593 -0.95304 -0.94409 -0.87131 -0.77684 -0.72417 -0.69037 -0.68062 -0.66708 -0.61312 -0.57216 -0.55619 -0.51922 -0.51265 -0.50050 -0.47665 -0.46071 -0.44266 -0.43894 -0.41876 -0.41537 -0.40243 -0.39765 -0.39466 -0.38800 -0.38257 -0.37287 -0.36370 -0.34638 -0.33921 -0.33390 -0.31944 -0.31387 -0.30511 -0.29830 -0.27851 -0.27081 -0.24614 -0.24026 -0.23195 -0.22776 -0.19516 -0.03999 -0.03446 -0.03099 0.01165 0.04843 0.06087 0.06759 0.09840 0.10067 0.10482 0.11215 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2.469722 5.018632 6.053571 5.260650 3.413673 7.103743 6.444214 7.283018 0.000000 4.667949 2.388964 3.792516 2.471171 4.995735 4.506216 3.773630 5.491047 6.578709 5.363128 4.241915 7.410585 6.362040 7.323466 1.509415 0.000000 2.056175 3.409773 3.726258 4.468939 4.271402 1.103281 2.170916 5.638368 6.634463 6.271815 3.263778 7.974404 7.676080 8.439671 4.339301 5.566663 0.000000 2.121718 2.587926 2.383683 4.063378 3.882498 1.104750 2.179674 5.033537 6.282995 5.280317 2.545022 7.483572 6.668515 7.658769 3.537736 4.399605 1.812573 0.000000 3.412843 2.060688 4.496118 3.721147 5.461198 2.169925 1.103056 6.746493 7.805131 7.223138 4.349426 9.097772 8.606403 9.462844 3.273953 4.423836 2.410222 2.640945 0.000000 2.603942 2.130031 4.119698 2.391183 4.346850 2.182528 1.104519 5.635301 6.496903 6.351075 3.576823 7.813738 7.692240 8.349602 2.570550 4.047501 2.648054 3.077718 1.814951 0.000000 2.269029 4.890767 3.216410 3.859960 1.022482 3.742742 4.462435 2.098816 2.566760 3.392300 2.031059 3.972513 4.541082 4.785861 4.517456 5.522059 4.209528 4.252156 5.489054 4.182655 0.000000 4.584800 6.927861 4.927700 5.448011 2.636830 6.054012 6.694222 2.185517 1.097495 3.452005 4.013827 2.175691 3.913174 3.442826 6.247244 6.975228 6.520316 6.468068 7.751951 6.316006 2.327412 0.000000 4.172728 5.250243 2.249459 4.942243 2.745116 4.987519 5.720627 2.178017 3.445521 1.091862 2.758929 3.927564 2.185743 3.454413 4.808743 4.789060 5.847803 4.612977 6.676983 6.045644 3.754555 4.351426 0.000000 6.794591 8.816586 6.464963 7.276846 4.595000 8.214751 8.852061 3.442199 2.168902 3.931255 5.898155 1.095557 3.436048 2.181959 7.969069 8.323449 8.784737 8.432454 9.939240 8.559230 4.656121 2.495402 5.023076 0.000000 6.526640 7.575289 4.754295 6.908862 4.656663 7.468664 8.146085 3.431490 3.911568 2.165678 5.129178 3.433979 1.095895 2.177370 6.903407 6.604105 8.302963 7.115498 9.131859 8.366127 5.508564 5.009059 2.505802 4.345242 0.000000 7.565386 9.095766 6.415134 7.889211 5.353996 8.796079 9.459376 3.933100 3.442509 3.452757 6.332838 2.182937 2.183398 1.095009 8.251253 8.184074 9.526041 8.706638 10.527510 9.416181 5.861294 4.347771 4.358964 2.519134 2.514125 0.000000 4.540571 2.790205 3.132748 3.039049 4.610849 4.481392 4.111428 4.946572 6.137365 4.590266 3.832807 6.883839 5.556806 6.640353 2.131783 1.105609 5.577223 4.166635 4.827605 4.533022 5.307570 6.678228 3.898102 7.863178 5.698247 7.480015 0.000000 5.329200 2.525554 4.480927 3.277198 5.939559 4.877378 3.997441 6.501395 7.637733 6.313494 5.039664 8.477927 7.314990 8.342289 2.164938 1.101471 5.876430 4.674818 4.391745 4.413446 6.460432 8.031016 5.636601 9.407366 7.473271 9.187917 1.783012 0.000000 5.344145 3.318130 4.522843 2.658098 5.354082 5.378628 4.596842 5.675379 6.599264 5.559692 4.849741 7.314732 6.397138 7.231754 2.149932 1.099809 6.432476 5.377187 5.290458 4.657952 5.829823 6.989265 5.143425 8.154576 6.643676 8.021009 1.795595 1.810885 0.000000 1.0083493 0.2691653 0.2462376 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6733 LenP2D= 22207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.97D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.309349030890 -781.234673544685 0.074675486205 -781.540438063184 -0.305764518499 -781.589937167993 -0.049499104809 -781.653968282523 -0.064031114531 -781.657817954132 -0.003849671609 -781.658245744156 -0.000427790024 -781.658326480101 -0.000080735946 -781.658339809369 -0.000013329267 -781.658401670874 -0.000061861505 -781.658401698965 -0.000000028090 -781.658402146816 -0.000000447852 -781.658402265862 -0.000000119046 -781.658402289880 -0.000000024017 -781.658402292145 -0.000000002265 -781.658402292224 -0.000000000079 -781.658402292260 -0.000000000037 -781.658402292261 -0.000000000001 -781.658402292 18 7.787795878955e+02 -3.984612191436e+03 1.345995743003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06168241e-01 3.33385973e-01 -4.78021153e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007021752 -0.000250924 -0.012932748 0.013188788 0.008096020 0.012370330 0.008499404 0.004162034 0.064312924 -0.042358824 -0.043442899 -0.033039141 -0.003085817 -0.002515097 0.013752500 0.000613327 0.010517046 -0.011212682 0.011814464 0.004566236 -0.006582313 0.014754939 0.006895747 -0.014909133 0.001547725 0.000684800 0.000347125 0.008894008 0.005107250 0.009759223 -0.021017190 -0.008989488 -0.063332816 -0.007959545 -0.004417474 -0.006956011 -0.002197031 -0.000511461 0.007996753 -0.009183360 -0.004050129 0.005645897 0.033609250 0.029759379 0.025741649 0.003326578 -0.006594104 0.020310652 0.005988101 -0.000466710 0.003168275 0.002539560 -0.002071593 -0.003860493 -0.003333345 0.002158322 -0.003915470 0.000085661 0.004842039 0.000684566 0.002909318 0.001984036 0.004174385 0.001826029 0.000474717 -0.006587315 -0.001278907 -0.000824915 -0.002627422 -0.002859369 -0.001575342 -0.002268599 -0.000186829 0.000170969 0.003567717 -0.004630236 -0.002086881 0.002153395 -0.001795183 -0.000387446 -0.001341303 -0.000846124 0.000840168 -0.003609531 -0.001843640 -0.002074300 -0.000810417 0.064312924 0.014877111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.673004204655 -781.673028841821 -0.000024637166 -781.673028497360 0.000000344461 -781.673028971306 -0.000000473946 -781.673029010387 -0.000000039081 -781.673029018614 -0.000000008227 -781.673029018877 -0.000000000263 -781.673029018870 0.000000000007 -781.673029018873 -0.000000000003 -781.673029019 9 7.780199084022e+02 -3.979963003771e+03 1.344141561180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.805694 -18.803664 -18.759544 -18.756725 -14.049565 -10.054828 -10.029844 -9.966847 -9.963987 -9.959507 -9.911596 -9.910262 -9.907256 -9.903683 -9.902431 -9.901903 -1.015330 -1.003654 -0.936035 -0.928848 -0.876800 -0.773609 -0.722276 -0.688640 -0.678594 -0.668713 -0.611428 -0.574617 -0.559131 -0.520762 -0.509352 -0.502052 -0.477909 -0.452283 -0.441600 -0.435700 -0.417697 -0.406842 -0.400682 -0.395134 -0.390688 -0.388059 -0.380218 -0.372864 -0.366783 -0.351257 -0.337347 -0.327817 -0.322177 -0.316861 -0.306121 -0.296364 -0.279525 -0.270593 -0.246259 -0.235584 -0.227973 -0.226899 -0.197953 -0.047429 -0.042529 -0.039332 0.003964 0.039525 0.053007 0.064232 0.091994 0.098246 0.100713 0.103957 0.112314 0.126355 0.131659 0.135869 0.139263 0.150220 0.156644 0.167439 0.171077 0.176201 0.178209 0.191562 0.193913 0.205485 0.221063 0.222591 0.234305 0.246204 0.252669 0.262139 0.266614 0.274789 0.278625 0.286350 0.288141 0.297616 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-0.33473 0.36915 0.36334 0.37993 0.11824 -0.15886 0.04662 0.01808 -0.21473 0.00432 0.24793 0.02745 -0.15860 0.24506 -0.11989 -0.00619 0.22318 -0.19258 0.14508 0.19334 0.05859 -0.02836 0.18248 0.08640 0.08135 -0.00894 0.05952 -0.01327 0.00451 -0.03947 0.05226 -0.11669 -0.43879 0.17929 -0.08284 -0.16672 -0.01266 0.13425 0.01795 0.44791 0.02992 0.16403 0.00066 0.07104 -0.10432 0.15166 -0.67674 0.03187 0.50883 0.12418 0.00299 -0.38751 -0.67191 0.72032 -0.91033 -0.36466 -0.15766 -0.44322 0.34346 -0.35170 0.01815 0.24366 0.05786 -0.27639 1.41509 0.42909 -1.52600 0.05197 0.28680 0.01308 0.05787 -0.11525 0.16835 0.37575 0.14789 0.22361 -0.09723 0.06716 0.06681 -0.14923 0.11489 -0.04141 -0.01526 -0.07190 0.02062 0.00526 0.00304 -0.00407 -0.00748 -0.12969 -0.00557 0.00120 0.00210 0.00212 -0.00263 -0.01299 0.02161 0.02462 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 N 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 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 28 H 1S 2S 29 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 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 N 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 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|28 H 1S|2S|29 H 1S|2S 1.13237 0.85935 0.94614 0.89712 1.03211 1.24265 1.14921 0.24704 0.43390 0.36827 1.13243 0.85928 0.95341 0.89091 1.22347 1.08479 1.10338 0.42732 0.26556 0.31438 1.13251 0.85919 0.97156 0.86105 1.23239 1.11116 1.04305 0.42106 0.40180 0.24663 1.13253 0.85916 0.97519 0.86272 1.04213 1.17389 1.16096 0.36267 0.38148 0.30400 1.15907 0.83118 0.82102 0.73732 1.00944 1.12717 1.00316 0.18336 0.37997 0.19829 1.17441 0.81416 0.74974 0.61121 0.72070 0.88040 0.98951 0.03498 0.11656 0.19159 1.17441 0.81418 0.74981 0.60971 0.93735 0.90258 0.75210 0.13951 0.10716 0.09398 1.17441 0.81413 0.76752 0.29822 0.81761 0.82722 0.92276 -0.03510 0.11146 -0.18248 1.17434 0.81413 0.74793 0.54517 0.88587 0.82183 0.91977 0.13055 0.21246 0.18546 1.17434 0.81411 0.75100 0.54790 0.91036 0.82197 0.89535 0.12826 0.22145 0.09322 1.17450 0.81427 0.80069 0.14132 0.82742 0.80427 0.83788 0.10548 0.14394 0.07126 1.17442 0.81417 0.75719 0.51339 0.88593 0.80026 0.91603 0.10248 0.21316 0.01830 1.17443 0.81413 0.75635 0.53025 0.87598 0.79070 0.93398 0.01797 0.17087 0.14539 1.17440 0.81420 0.75371 0.52704 0.89682 0.80708 0.90456 0.15868 0.20308 0.01717 1.17472 0.81398 0.81709 0.21807 0.72700 0.76846 0.91878 0.12681 0.08346 0.04020 1.17416 0.81434 0.72779 0.71407 0.94591 0.94516 0.85699 0.21780 0.21149 0.14211 0.51247 0.26397 0.50372 0.23851 0.51239 0.26543 0.50397 0.24439 0.48904 0.17732 0.51530 0.26109 0.50760 0.19701 0.51598 0.25721 0.51580 0.25849 0.51566 0.25543 0.49958 0.23020 0.50454 0.25109 0.50516 0.25372 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.308147 -0.254917 -0.280381 -0.254726 -0.449969 -0.283257 -0.280769 0.484254 -0.437520 -0.357970 0.278986 -0.195320 -0.210045 -0.256726 0.311422 -0.749829 0.223555 0.257765 0.222172 0.251639 0.333642 0.223612 0.295394 0.226816 0.225713 0.228903 0.270214 0.244373 0.241119 0.00000 2.14063904e-01 2.92480573e-01 -4.68817806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5441 0.7434 -1.1916 1.5062 -80.2367 -95.1491 -84.3074 9.3090 -0.9802 -6.1914 6.3276 -8.5847 2.2570 9.3090 -0.9802 -6.1914 -3.8492 39.7904 4.0224 6.9314 -1.8791 -5.9774 -9.9630 1.1457 -3.1406 -25.7025 -4166.7470 -799.4684 -742.1797 -98.3805 43.1439 -260.3811 117.2197 128.5314 144.7050 -817.4923 -766.4619 -262.2030 -15.0401 53.0811 -81.4041 0 -781.673029 3.63E-9 1.791E-5 4.7044528,-6.3825102,1.6780574,6.9210083,-0.7287826,-4.6031895 C01 [X(C11H13N1O4)] 0.2140639 0.2924806 -0.4688178 @ 0.000033763 -0.000008197 0.000039596 -0.000027610 0.000033126 -0.000025049 -0.000007334 -0.000002320 -0.000012527 -0.000022229 -0.000020230 -0.000022621 -0.000048438 -0.000024143 -0.000007426 -0.000072789 -0.000004476 -0.000037671 0.000033115 -0.000037051 0.000035719 0.000025699 0.000009073 -0.000003585 -0.000005591 -0.000005204 0.000005182 0.000003814 0.000011195 -0.000010322 0.000053582 0.000021802 -0.000007570 0.000001513 -0.000000943 -0.000007198 -0.000008776 -0.000000171 -0.000000659 -0.000001892 0.000000370 0.000006986 0.000025368 0.000015375 0.000017053 0.000004962 -0.000010291 0.000012635 0.000012480 -0.000000156 0.000009272 0.000007748 0.000004660 0.000002409 -0.000000318 -0.000003669 -0.000009536 -0.000001739 -0.000004685 -0.000001915 0.000011255 -0.000003950 0.000000796 0.000003609 -0.000008191 -0.000003258 -0.000005365 -0.000001866 0.000002047 0.000001308 -0.000004500 -0.000001925 -0.000001313 0.000008744 -0.000000533 -0.000003351 0.000003692 0.000000497 -0.000002727 0.000009452 0.000009254 -0.000003545 0.000014853 0.000005883 -0.000005200 0.000007703 0.000004466 210.1219999999999 AuxInfo=1/0/N:16,14,12,13,9,10,7,6,15,8,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s8;s8;s1s3s5;s9;s10;s12s13;s2s4;s15;s6;s6;s7;s7;s5;s9;s10;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000220874 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,12,13,9,10,7,6,15,8,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s8;s8;s1s3s5;s9;s10;s12s13;s2s4;s15;s6;s6;s7;s7;s5;s9;s10;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6687.inp" -scrdir="/scratch/" chk=000220874-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 000220874 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000237 0.000055 0.081641 0.032085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.289501e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.1284954538 186 436 186 59 59 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 29 29 29 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 0 210.1219999999999 AuxInfo=1/0/N:16,14,12,13,9,10,7,6,15,8,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s8;s8;s1s3s5;s9;s10;s12s13;s2s4;s15;s6;s6;s7;s7;s5;s9;s10;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.209961 0.000000 2.365414 3.330078 0.000000 3.297624 2.339247 3.702401 0.000000 2.252041 4.587846 2.372742 3.766794 0.000000 1.479163 2.484326 2.804887 3.566566 3.626305 0.000000 2.490255 1.484791 3.607863 2.788343 4.412069 1.530478 0.000000 3.643730 5.616169 3.036063 4.609865 1.422403 4.944544 5.681945 0.000000 4.632497 6.765906 4.430201 5.418717 2.427027 6.046228 6.727168 1.420706 0.000000 4.408905 5.852419 2.963982 5.138701 2.497221 5.470105 6.200175 1.419911 2.457963 0.000000 1.416348 3.485410 1.256501 3.346294 1.379453 2.463540 3.352379 2.517875 3.749220 3.045055 0.000000 5.972000 7.909765 5.432781 6.519393 3.727373 7.346345 8.012335 2.453114 1.409199 2.835724 4.960491 0.000000 5.798767 7.148282 4.326259 6.287700 3.767375 6.881649 7.577094 2.442483 2.815683 1.411688 4.451944 2.439154 0.000000 6.472301 8.086066 5.400408 6.908310 4.259091 7.715893 8.393760 2.838095 2.449579 2.461983 5.253644 1.414548 1.413644 0.000000 3.474577 1.407493 3.357664 1.250461 4.197680 3.332777 2.469722 5.018632 6.053571 5.260650 3.413673 7.103743 6.444215 7.283018 0.000000 4.667950 2.388965 3.792516 2.471171 4.995735 4.506216 3.773631 5.491046 6.578708 5.363128 4.241916 7.410584 6.362040 7.323465 1.509416 0.000000 2.056175 3.409772 3.726258 4.468939 4.271402 1.103281 2.170915 5.638368 6.634463 6.271815 3.263778 7.974404 7.676081 8.439671 4.339300 5.566663 0.000000 2.121717 2.587926 2.383682 4.063377 3.882498 1.104750 2.179674 5.033537 6.282995 5.280317 2.545021 7.483572 6.668515 7.658769 3.537735 4.399605 1.812573 0.000000 3.412843 2.060688 4.496118 3.721147 5.461198 2.169925 1.103056 6.746492 7.805130 7.223138 4.349426 9.097772 8.606403 9.462844 3.273953 4.423836 2.410222 2.640945 0.000000 2.603942 2.130031 4.119699 2.391183 4.346850 2.182528 1.104519 5.635300 6.496903 6.351075 3.576823 7.813738 7.692241 8.349602 2.570550 4.047501 2.648054 3.077718 1.814951 0.000000 2.269029 4.890766 3.216411 3.859960 1.022483 3.742742 4.462436 2.098816 2.566760 3.392300 2.031059 3.972513 4.541083 4.785861 4.517456 5.522059 4.209528 4.252156 5.489054 4.182655 0.000000 4.584801 6.927860 4.927701 5.448011 2.636830 6.054012 6.694223 2.185517 1.097494 3.452005 4.013827 2.175691 3.913175 3.442827 6.247244 6.975228 6.520316 6.468067 7.751951 6.316006 2.327412 0.000000 4.172728 5.250243 2.249459 4.942242 2.745115 4.987519 5.720628 2.178018 3.445521 1.091863 2.758930 3.927564 2.185744 3.454413 4.808743 4.789059 5.847803 4.612977 6.676983 6.045644 3.754555 4.351427 0.000000 6.794592 8.816585 6.464964 7.276846 4.595000 8.214751 8.852061 3.442199 2.168903 3.931255 5.898155 1.095558 3.436048 2.181959 7.969069 8.323449 8.784737 8.432454 9.939240 8.559230 4.656121 2.495402 5.023076 0.000000 6.526640 7.575289 4.754295 6.908862 4.656663 7.468665 8.146085 3.431490 3.911568 2.165678 5.129178 3.433978 1.095895 2.177369 6.903408 6.604105 8.302963 7.115498 9.131859 8.366127 5.508564 5.009059 2.505802 4.345241 0.000000 7.565386 9.095766 6.415135 7.889211 5.353996 8.796079 9.459377 3.933101 3.442510 3.452758 6.332838 2.182937 2.183398 1.095009 8.251254 8.184075 9.526042 8.706638 10.527510 9.416182 5.861295 4.347771 4.358964 2.519134 2.514125 0.000000 4.540571 2.790205 3.132748 3.039048 4.610848 4.481392 4.111429 4.946572 6.137364 4.590266 3.832807 6.883838 5.556806 6.640353 2.131783 1.105609 5.577223 4.166635 4.827604 4.533022 5.307570 6.678228 3.898102 7.863178 5.698247 7.480015 0.000000 5.329200 2.525554 4.480926 3.277198 5.939559 4.877378 3.997441 6.501394 7.637732 6.313494 5.039664 8.477926 7.314990 8.342289 2.164938 1.101471 5.876429 4.674817 4.391744 4.413446 6.460431 8.031015 5.636600 9.407365 7.473271 9.187917 1.783012 0.000000 5.344145 3.318130 4.522843 2.658098 5.354082 5.378628 4.596842 5.675379 6.599264 5.559692 4.849742 7.314731 6.397139 7.231754 2.149933 1.099808 6.432476 5.377187 5.290458 4.657952 5.829824 6.989265 5.143425 8.154576 6.643676 8.021010 1.795594 1.810885 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,14,12,13,9,10,7,6,15,8,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:29OOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s8;s8;s1s3s5;s9;s10;s12s13;s2s4;s15;s6;s6;s7;s7;s5;s9;s10;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0083492 0.2691654 0.2462376 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= 7503 NPrTT= 38601 LenC2= 6733 LenP2D= 22207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.97D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.321569779826 -781.170502368518 0.151067411309 -781.533483921309 -0.362981552791 -781.583713673110 -0.050229751802 -781.666724513349 -0.083010840239 -781.671986771064 -0.005262257714 -781.672677573497 -0.000690802434 -781.672819563991 -0.000141990494 -781.672843898887 -0.000024334895 -781.673042078661 -0.000198179775 -781.673041677058 0.000000401604 -781.673042552504 -0.000000875446 -781.673042602003 -0.000000049499 -781.673042641505 -0.000000039501 -781.673042646825 -0.000000005320 -781.673042646901 -0.000000000076 -781.673042646921 -0.000000000020 -781.673042646934 -0.000000000014 -781.673042647 18 7.780198280958e+02 -3.979962831016e+03 1.344141464820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510310. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.15D+02 1.16D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 7.48D+01 1.71D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 3.96D-01 7.60D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 9.28D-05 1.15D-03. 62 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 2.06D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.68D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 4.92D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.424 -28.205 115.386 -17.163 -19.688 113.500 305.077 -53.737 195.610 -51.590 -66.403 242.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1424.400S Tue Dec 5 08:40:32 2017 -18.80571 -18.80367 -18.75955 -18.75672 -14.04956 -10.05483 -10.02985 -9.96685 -9.96399 -9.95950 -9.91159 -9.91026 -9.90725 -9.90368 -9.90244 -9.90190 -1.01533 -1.00366 -0.93604 -0.92885 -0.87680 -0.77361 -0.72228 -0.68864 -0.67859 -0.66871 -0.61143 -0.57462 -0.55913 -0.52076 -0.50935 -0.50205 -0.47791 -0.45229 -0.44160 -0.43570 -0.41770 -0.40685 -0.40068 -0.39514 -0.39069 -0.38806 -0.38022 -0.37286 -0.36679 -0.35126 -0.33734 -0.32782 -0.32218 -0.31686 -0.30612 -0.29637 -0.27953 -0.27059 -0.24626 -0.23558 -0.22797 -0.22690 -0.19795 -0.04743 -0.04254 -0.03933 0.00396 0.03952 0.05300 0.06423 0.09198 0.09824 0.10070 0.10396 0.11230 0.12635 0.13165 0.13586 0.13926 0.15021 0.15664 0.16744 0.17107 0.17618 0.17821 0.19156 0.19391 0.20546 0.22104 0.22254 0.23428 0.24619 0.25266 0.26215 0.26662 0.27480 0.27863 0.28635 0.28814 0.29760 0.30820 0.32097 0.32914 0.33157 0.34089 0.35135 0.35781 0.36146 0.36872 0.37675 0.38311 0.39128 0.39675 0.40401 0.40605 0.42127 0.42970 0.43649 0.45134 0.46803 0.47695 0.48527 0.50434 0.50936 0.54420 0.55739 0.58907 0.60037 0.61012 0.62214 0.64171 0.64651 0.66183 0.67876 0.70187 0.71916 0.73719 0.77749 0.80076 0.80823 0.82457 0.83890 0.86399 0.87679 0.89318 0.90209 0.91614 0.92207 0.93646 0.94472 0.95524 0.97265 1.00991 1.01286 1.02986 1.05368 1.08210 1.08959 1.10289 1.11125 1.11560 1.13974 1.17699 1.21657 1.26607 1.27942 1.32686 1.36906 1.44356 1.49250 1.63725 1.67203 1.73665 1.77076 22.28082 22.37342 22.39718 22.46040 22.54281 22.55597 22.58502 22.61511 22.63086 22.67159 22.76869 31.49531 41.49442 41.51917 41.52709 41.55885 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.308188 -0.254887 -0.280418 -0.254637 -0.449808 -0.283038 -0.281087 0.484119 -0.437483 -0.357876 0.278953 -0.195350 -0.210013 -0.256719 0.311326 -0.749826 0.223531 0.257695 0.222227 0.251725 0.333630 0.223589 0.295352 0.226829 0.225709 0.228904 0.270219 0.244396 0.241127 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 O O O O N C C C C C C C C C C C -0.308188 -0.254887 -0.280418 -0.254637 -0.116178 0.198187 0.192865 0.484119 -0.213894 -0.062524 0.278953 0.031479 0.015696 -0.027814 0.311326 0.005916 0.00000 2.96030858e-01 -5.03457619e-01 1.00868125e-01 1.87423912e+02 -2.82047631e+01 1.15385547e+02 -1.71631047e+01 -1.96876177e+01 1.13499772e+02 -5.4284 -0.5646 -0.0006 -0.0005 -0.0004 10.0736 14.1066 26.6580 44.9229 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 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 13.3546 26.6575 44.8982 62.8986 74.1270 88.5961 98.3829 110.4839 149.7002 233.8967 257.3527 270.9949 315.2380 339.8473 347.8716 396.9503 408.5614 474.1608 509.1686 564.4610 590.4985 608.3188 613.9061 644.0695 662.6202 695.6766 700.7821 745.6093 767.1189 809.2350 841.8634 864.8914 897.5700 913.8873 952.5487 972.5327 985.1809 995.1281 995.5660 1025.7429 1026.4792 1043.0600 1050.3170 1089.9247 1097.9920 1157.0700 1172.9252 1189.6893 1200.0091 1237.2193 1260.3303 1279.7046 1325.8349 1355.5108 1365.7495 1382.9136 1387.6485 1430.8272 1434.3796 1437.2496 1452.6148 1454.9362 1486.5984 1521.1570 1602.6119 1617.9384 1656.1996 1670.8745 3006.3688 3023.2955 3028.2886 3098.3269 3100.4421 3103.3634 3115.8992 3132.4946 3143.4755 3145.0636 3165.8671 3189.4429 3541.9657 4.7319 6.2471 5.3246 5.9667 5.4889 2.9147 1.1886 6.4820 4.0372 5.4005 4.3833 4.2344 3.4768 3.1815 5.7330 3.5794 2.9199 2.2358 2.8364 3.2304 5.1454 5.1046 6.3232 1.4313 5.7079 2.1111 3.7215 3.9157 1.6713 4.9216 1.2660 4.8228 3.6319 1.4368 3.6586 1.3566 6.0870 1.7482 1.3983 3.0711 2.2253 1.9029 2.6946 1.5671 3.0181 3.3734 1.0506 1.1151 3.4214 1.1322 2.0688 1.1167 1.3913 1.2586 1.3055 1.2595 6.6384 1.1377 1.3541 1.5650 1.0543 1.0570 2.2484 2.2335 5.1581 6.0506 9.1410 8.5182 1.0380 1.0561 1.0601 1.1066 1.0947 1.1074 1.0882 1.0870 1.1022 1.0936 1.0996 1.0953 1.0761 0.0005 0.0026 0.0063 0.0139 0.0178 0.0135 0.0068 0.0466 0.0533 0.1741 0.1710 0.1832 0.2036 0.2165 0.4088 0.3323 0.2872 0.2962 0.4332 0.6064 1.0571 1.1129 1.4041 0.3498 1.4766 0.6020 1.0768 1.2826 0.5795 1.8989 0.5286 2.1256 1.7240 0.7070 1.9559 0.7560 3.4809 1.0200 0.8166 1.9038 1.3814 1.2198 1.7514 1.0968 2.1438 2.6610 0.8516 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