Gaussian 09 GINC-KIMIK2063 CBGUSER 000277103 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 104.063 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3/rA:20OOC3C3CCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20203.inp" -scrdir="/scratch/" chk=000277103.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 000277103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 5 19 6 20 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.4416 0.9772 1.4417 0.9772 1.3517 1.503 1.503 1.4947 1.4947 1.1063 1.1083 1.1063 1.1083 1.0969 1.1057 1.0991 1.1058 1.0969 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 5 3 3 7 1 1 1 3 3 9 2 2 2 3 3 11 4 4 4 13 13 14 4 4 4 16 16 17 1 2 3 3 3 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 19 20 5 6 6 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 110.1838 110.1818 122.2348 122.2189 115.5462 122.4072 122.4257 115.1672 112.266 107.4673 102.5307 112.6478 112.4158 108.925 112.2664 107.4544 102.5333 112.6549 112.4223 108.92 112.5606 112.1113 110.8866 106.8024 107.313 106.8449 112.1206 112.552 110.8856 106.7907 106.8561 107.3144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 3 3 3 7 7 7 1 1 1 2 2 2 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 4 4 4 5 5 5 6 6 6 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 3 9 10 3 11 12 7 8 7 8 1 9 10 1 9 10 2 11 12 2 11 12 13 14 15 13 14 15 16 17 18 16 17 18 -47.1311 77.2742 -168.0021 -46.8697 77.5356 -167.7501 -179.6209 0.3841 0.376 -179.6189 -60.4407 178.074 54.5516 119.5622 -1.9231 -125.4455 -60.5508 177.9754 54.4492 119.4464 -2.0275 -125.5537 150.4322 29.9899 -89.3391 -29.5725 -150.0148 90.6562 29.7718 150.1994 -89.5769 -150.2235 -29.796 90.4278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2578 LenP2D= 9424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.70D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00261 0.00727 0.00836 0.01046 0.01141 0.01267 0.01368 0.03401 0.05793 0.06304 0.06531 0.07014 0.07073 0.07332 0.07469 0.07478 0.11740 0.12063 0.14222 0.14613 0.15541 0.15951 0.16000 0.16000 0.16001 0.16016 0.16219 0.16662 0.22086 0.23245 0.24984 0.25004 0.25106 0.25415 0.32071 0.32262 0.32646 0.32781 0.32885 0.32949 0.32993 0.33057 0.33133 0.33366 0.33783 0.33805 0.34004 0.34025 0.38800 0.39364 0.51931 0.51970 0.57796 RFO step: Lambda=-2.59585953D-08. 1 2 0.00042230 0.00000014 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.81007 1.87313 2.81012 1.87313 2.59879 2.88006 2.88014 2.87048 2.87061 2.09934 2.08343 2.09938 2.08358 2.09254 2.07875 2.09529 2.07878 2.09244 2.09531 1.88986 1.88984 2.12549 2.12570 2.03200 2.14122 2.14148 2.00049 1.99026 1.90809 1.79860 1.91556 1.96238 1.88335 1.99044 1.90800 1.79836 1.91547 1.96278 1.88316 1.91879 1.97111 1.92812 1.88140 1.85576 1.90453 1.97137 1.91843 1.92823 1.88148 1.90437 1.85581 -0.80312 1.34829 -2.93529 -0.80304 1.34832 -2.93563 -3.11011 0.03177 0.03158 -3.10973 -1.27956 2.85627 0.75986 1.86194 -0.28542 -2.38183 -1.27655 2.85933 0.76296 1.86513 -0.28217 -2.37854 2.34001 0.23805 -1.90041 -0.80184 -2.90380 1.24092 0.23883 2.34082 -1.89968 -2.90250 -0.80051 1.24217 0.00007 -0.00001 0.00007 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00018 -0.00001 0.00019 -0.00001 -0.00001 -0.00007 -0.00007 -0.00002 -0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00007 -0.00006 -0.00006 -0.00003 0.00009 -0.00002 -0.00005 0.00007 0.00003 -0.00011 -0.00015 0.00013 0.00005 0.00004 0.00003 -0.00011 -0.00015 0.00012 0.00005 0.00003 -0.00002 -0.00004 0.00006 -0.00004 0.00000 0.00003 -0.00006 -0.00002 0.00007 -0.00003 0.00003 0.00001 -0.00039 -0.00028 -0.00036 -0.00054 -0.00043 -0.00051 -0.00003 -0.00006 -0.00003 -0.00007 0.00055 0.00057 0.00040 0.00056 0.00057 0.00041 0.00045 0.00047 0.00032 0.00045 0.00047 0.00031 0.00050 0.00059 0.00053 0.00053 0.00062 0.00056 0.00055 0.00046 0.00050 0.00052 0.00044 0.00047 0.00010 0.00001 0.00009 0.00001 0.00001 -0.00004 -0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00002 0.00010 -0.00004 -0.00005 -0.00005 0.00011 -0.00006 0.00000 0.00000 0.00007 -0.00006 0.00000 0.00000 -0.00003 0.00005 0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00009 0.00003 -0.00003 -0.00007 0.00000 -0.00003 -0.00020 -0.00028 -0.00025 -0.00048 -0.00050 -0.00043 -0.00009 0.00006 -0.00012 0.00003 0.00016 0.00021 0.00025 0.00019 0.00023 0.00028 0.00000 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00038 -0.00040 -0.00038 -0.00052 -0.00053 -0.00052 -0.00046 -0.00046 -0.00049 -0.00032 -0.00033 -0.00036 0.00029 0.00000 0.00028 0.00000 0.00000 -0.00011 -0.00014 -0.00007 -0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00004 0.00004 -0.00007 0.00003 -0.00007 0.00006 0.00002 0.00003 -0.00011 -0.00008 0.00007 0.00004 0.00004 0.00000 -0.00006 -0.00014 0.00010 0.00002 0.00007 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00004 0.00002 0.00004 -0.00010 0.00003 -0.00002 -0.00059 -0.00056 -0.00061 -0.00101 -0.00093 -0.00094 -0.00012 -0.00001 -0.00015 -0.00004 0.00071 0.00078 0.00065 0.00074 0.00081 0.00068 0.00045 0.00045 0.00029 0.00042 0.00042 0.00026 0.00012 0.00019 0.00015 0.00001 0.00008 0.00004 0.00009 0.00000 0.00001 0.00020 0.00011 0.00011 2.81036 1.87313 2.81040 1.87313 2.59879 2.87995 2.88000 2.87041 2.87057 2.09931 2.08343 2.09934 2.08357 2.09256 2.07877 2.09527 2.07879 2.09247 2.09529 1.88983 1.88981 2.12552 2.12563 2.03203 2.14115 2.14153 2.00050 1.99029 1.90799 1.79852 1.91563 1.96242 1.88338 1.99045 1.90795 1.79822 1.91557 1.96280 1.88322 1.91880 1.97110 1.92818 1.88134 1.85575 1.90453 1.97140 1.91844 1.92827 1.88138 1.90439 1.85579 -0.80372 1.34773 -2.93589 -0.80405 1.34739 -2.93658 -3.11023 0.03176 0.03143 -3.10976 -1.27885 2.85705 0.76051 1.86268 -0.28461 -2.38115 -1.27610 2.85978 0.76325 1.86556 -0.28175 -2.37828 2.34013 0.23824 -1.90026 -0.80183 -2.90372 1.24097 0.23893 2.34082 -1.89968 -2.90230 -0.80040 1.24228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.001609 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.064866e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 5 19 6 20 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.487 0.9912 1.4871 0.9912 1.3752 1.5241 1.5241 1.519 1.5191 1.1109 1.1025 1.1109 1.1026 1.1073 1.1 1.1088 1.1 1.1073 1.1088 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 4 4 5 3 3 7 1 1 1 3 3 9 2 2 2 3 3 11 4 4 4 13 13 14 4 4 4 16 16 17 1 2 3 3 3 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 19 20 5 6 6 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 108.2809 108.2801 121.7815 121.7936 116.4249 122.6831 122.6975 114.6194 114.0338 109.3257 103.0522 109.7535 112.4361 107.9078 114.044 109.3205 103.0386 109.7483 112.4592 107.8969 109.9386 112.9363 110.4732 107.7961 106.327 109.1215 112.9511 109.9179 110.4795 107.801 109.1123 106.3303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 3 3 3 7 7 1 1 1 2 2 2 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 4 4 5 5 5 6 6 6 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 3 9 10 3 11 12 7 8 7 8 1 9 10 1 9 10 2 11 12 2 11 12 13 14 15 13 14 15 16 17 18 16 17 -46.0156 77.2514 -168.1795 -46.0105 77.253 -168.1993 -178.1961 1.8201 1.8095 -178.1743 -73.3134 163.6521 43.5367 106.6813 -16.3532 -136.4686 -73.1412 163.8277 43.7146 106.8641 -16.167 -136.2801 134.0728 13.6394 -108.8854 -45.9422 -166.3756 71.0996 13.6842 134.1189 -108.8439 -166.3008 -45.8661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3/rA:20OOC3C3CCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.771137 0.000000 2.445252 2.445259 0.000000 3.042396 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0.10450 -0.03013 0.04077 0.04040 0.00622 0.00510 0.03883 0.02316 -0.04417 -0.01379 -0.03333 0.00889 -0.00492 -0.03127 0.03364 0.02822 -0.03185 -0.05800 0.05404 0.02317 0.07619 -0.01745 0.01592 0.05880 0.04071 -0.02574 -0.00351 -0.00907 -0.06717 0.10577 -0.04912 0.14205 0.01203 -0.06846 -0.00916 -0.28282 -0.39076 -0.00009 -0.05132 0.07367 0.22565 0.19707 -0.31943 0.36382 -0.02773 0.07100 0.09688 -0.70989 0.10296 -0.77351 -0.07332 0.15227 -0.01096 0.22868 -0.15408 -0.10975 -0.37093 -0.18636 0.18000 -0.03209 -0.39401 0.36124 0.00304 -0.00176 0.00212 -0.00337 0.00462 -0.01407 -0.01216 -0.01326 0.00083 -0.00002 0.00052 -0.00013 0.00071 0.00008 0.00029 0.00018 0.00591 -0.00837 -0.00982 -0.01620 -0.02330 0.03832 0.03342 0.07971 -0.02533 -0.09342 0.03862 -0.00019 -0.07631 -0.01984 -0.02752 0.00175 0.02006 0.00153 0.01958 -0.09020 -0.08292 -0.01544 0.00703 -0.02031 0.13526 0.99813 0.83841 -0.30640 0.01051 0.29128 -0.45136 -0.03312 0.38427 0.08728 -0.26509 -0.21564 -0.51152 0.08788 0.41804 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-0.07413 -0.97430 0.38242 -1.43313 -0.74596 -0.75504 0.46140 0.09428 0.41810 -0.03801 -0.34669 -0.15628 0.28460 0.04045 -0.13945 -0.10716 0.12487 -0.02330 0.15264 -0.05895 0.13148 -0.15252 -0.09712 -0.02540 0.01886 0.00831 -0.00526 0.00907 -0.01974 0.02652 -0.02513 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.13230 0.85954 0.94418 0.88949 1.34380 1.12717 0.98859 0.53856 0.40934 0.19792 1.13230 0.85954 0.94419 0.88950 1.34477 1.12793 0.98680 0.53905 0.41007 0.19680 1.17432 0.81404 0.74319 0.40746 0.91211 0.87962 0.82319 -0.09263 -0.01817 0.23589 1.17446 0.81395 0.75956 0.35785 0.93001 0.88569 0.73797 -0.07780 -0.09522 0.17545 1.17436 0.81415 0.74210 0.65509 0.93671 0.80656 0.86651 0.19505 0.10094 0.15870 1.17436 0.81415 0.74211 0.65514 0.93933 0.80697 0.86349 0.19912 0.10074 0.15444 1.17415 0.81428 0.72238 0.73069 0.92144 0.91488 0.91693 0.21943 0.19025 0.23340 1.17415 0.81428 0.72238 0.73073 0.92217 0.91434 0.91675 0.22070 0.18970 0.23299 0.51857 0.28689 0.51468 0.27120 0.51858 0.28693 0.51469 0.27129 0.51284 0.25738 0.50297 0.21223 0.50879 0.25988 0.50295 0.21194 0.51282 0.25742 0.50881 0.25989 0.49442 0.17080 0.49438 0.17082 -0.3122 0.0048 0.0019 0.3123 -47.0338 -64.0785 -43.4931 -0.0697 0.0443 -1.4206 4.5013 -12.5434 8.0420 -0.0697 0.0443 -1.4206 9.1836 0.3108 0.0393 -11.2055 -0.1301 0.2334 8.2113 0.0998 0.3637 -2.4816 -569.6584 -872.4508 -108.2422 -0.5844 3.5317 -0.5253 -3.1290 3.5968 -16.0017 -235.9364 -114.1963 -112.4231 -2.4059 1.9530 -0.1270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3/rA:20OOC3C3CCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.799305 0.000000 2.525873 2.526082 0.000000 3.231810 3.230817 1.375222 0.000000 1.487026 3.559291 1.524061 2.534119 0.000000 3.557541 1.487053 1.524107 2.534309 2.590965 0.000000 4.643344 3.321339 2.540591 1.518992 3.951327 2.998780 0.000000 3.324051 4.643004 2.540828 1.519062 2.998847 3.951641 2.556833 0.000000 2.130446 3.432669 2.168266 3.419064 1.110926 2.619624 4.695347 4.067452 0.000000 2.041388 4.122658 2.195642 2.793234 1.102503 3.434927 4.263657 2.802725 1.789661 0.000000 3.430526 2.130416 2.168251 3.419461 2.619054 1.110941 4.067880 4.695789 2.249235 3.590903 0.000000 4.119389 2.041279 2.196027 2.794819 3.434281 1.102581 2.805052 4.264935 3.590955 4.319064 1.789612 0.000000 5.385676 3.921218 3.326401 2.163488 4.612869 3.893563 1.107323 2.718346 5.387267 4.689646 4.981799 3.817332 0.000000 5.074159 2.587977 2.706409 2.195390 4.220919 2.571442 1.100025 3.508794 4.739996 4.670500 3.665893 2.242051 1.783476 0.000000 4.925963 4.171406 3.196326 2.171384 4.541002 3.617989 1.108780 2.916588 5.347017 4.941804 4.602663 3.150906 1.773657 1.799588 0.000000 2.591529 5.075141 2.707108 2.195649 2.572156 4.221594 3.508795 1.100046 3.666266 2.240059 4.740770 4.671253 3.789749 4.368208 3.828217 0.000000 3.924519 5.384199 3.326529 2.163247 3.893916 4.612885 2.717500 1.107274 4.982036 3.815083 5.388123 4.690496 2.835841 3.788833 2.657459 1.783508 0.000000 4.173844 4.925789 3.196365 2.171535 3.617554 4.541320 2.917279 1.108791 4.601040 3.148457 5.346801 4.943765 2.659093 3.829131 3.459707 1.799511 1.773665 0.000000 0.991220 4.739022 2.617945 3.374050 2.029400 3.339455 4.599343 3.727002 2.497833 2.864989 3.124818 3.688348 5.484246 4.935453 4.731076 3.183267 4.161209 4.698102 0.000000 4.740778 0.991218 2.618154 3.372275 3.342316 2.029412 3.723023 4.598486 3.127836 3.693036 2.497794 2.864948 4.156101 3.178617 4.694678 4.936693 5.482325 4.729767 4.873557 0.000000 2.0905748 1.6444257 1.0344360 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2567 LenP2D= 9358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.94D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.521922812362 -385.575118975037 -0.053196162674 -385.726215614613 -0.151096639576 -385.734498762295 -0.008283147682 -385.737705819230 -0.003207056935 -385.737821197583 -0.000115378353 -385.737836984040 -0.000015786457 -385.737838126474 -0.000001142434 -385.737712033606 0.000126092868 -385.737712118141 -0.000000084536 -385.737712093080 0.000000025061 -385.737712127627 -0.000000034547 -385.737712127804 -0.000000000177 -385.737712127931 -0.000000000127 -385.737712127930 0.000000000001 -385.737712127928 0.000000000003 -385.737712128 16 3.843139889904e+02 -1.695477348816e+03 5.285209788917e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15916291. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22838307e-01 1.89796882e-03 7.31519171e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003546454 0.029506646 -0.006077159 -0.003558454 -0.029461681 0.006293976 0.021947111 -0.000104767 -0.000368196 -0.014327981 0.000084691 0.000222643 0.002013833 0.004556431 0.010462884 0.001648490 -0.004586510 -0.010541679 0.000829930 -0.019551078 -0.001200530 0.001059416 0.019585109 0.001200938 0.001384049 -0.006831642 0.004660637 0.002592487 -0.002877851 0.000188770 0.001284250 0.006836814 -0.004705912 0.002599009 0.002869343 -0.000285924 -0.004871164 0.003476968 0.002052242 0.000444115 0.002003801 -0.001539473 -0.003506224 0.000917289 -0.006409242 0.000481124 -0.002045232 0.001515893 -0.004967853 -0.003444163 -0.001901459 -0.003335466 -0.000924766 0.006504713 0.000736327 -0.003952517 -0.010201854 0.001093454 0.003943116 0.010128733 0.029506646 0.008346448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.747084798168 -385.747098028464 -0.000013230296 -385.747097290910 0.000000737554 -385.747098288288 -0.000000997378 -385.747098298253 -0.000000009965 -385.747098305625 -0.000000007372 -385.747098305944 -0.000000000319 -385.747098305958 -0.000000000014 -385.747098306 8 3.838308953341e+02 -1.677337745957e+03 5.197132748807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15914547. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 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 -18.756229 -18.756204 -9.944813 -9.944771 -9.924266 -9.904736 -9.889882 -9.889835 -0.919937 -0.916997 -0.747157 -0.674948 -0.632852 -0.606739 -0.567794 -0.484830 -0.437463 -0.431656 -0.411562 -0.390905 -0.388299 -0.372788 -0.361948 -0.343752 -0.340010 -0.324360 -0.312367 -0.293583 -0.264720 -0.226325 -0.218441 -0.202848 -0.049255 0.051240 0.065482 0.094668 0.100386 0.101053 0.117315 0.122093 0.138409 0.148564 0.155691 0.160512 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-1.44100 -0.56690 0.83061 0.37164 0.36457 0.05577 0.34943 -0.28594 0.04421 -0.18399 -0.12614 -0.16637 0.09767 -0.20129 0.08131 -0.21769 -0.09532 0.10626 0.07457 -0.17687 -0.02773 0.01039 0.01682 -0.00530 -0.00031 0.02141 -0.02690 -0.03693 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.13240 0.85946 0.94987 0.90790 1.34735 1.10401 0.97101 0.54237 0.41434 0.20789 1.13240 0.85946 0.94987 0.90789 1.34431 1.10428 0.97378 0.53924 0.41465 0.21073 1.17440 0.81408 0.74424 0.42222 0.90001 0.86480 0.81359 -0.08986 -0.03581 0.24626 1.17454 0.81398 0.76041 0.41337 0.92118 0.87177 0.72408 -0.06891 -0.11302 0.17973 1.17441 0.81415 0.73957 0.67342 0.94006 0.81591 0.82941 0.22907 0.11039 0.14221 1.17441 0.81415 0.73956 0.67334 0.94148 0.81508 0.82875 0.23217 0.10941 0.14005 1.17419 0.81430 0.72296 0.73815 0.91660 0.90355 0.91282 0.22829 0.18160 0.21981 1.17419 0.81430 0.72296 0.73813 0.91754 0.90296 0.91244 0.22955 0.18078 0.21927 0.51617 0.28852 0.51657 0.26169 0.51616 0.28851 0.51652 0.26173 0.50713 0.26836 0.50980 0.20768 0.50616 0.26816 0.50981 0.20786 0.50716 0.26831 0.50615 0.26815 0.48945 0.17740 0.48945 0.17741 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C H H H H H H H H H H H H -0.436589 -0.436609 0.146058 0.322865 -0.468592 -0.468403 -0.812271 -0.812133 0.195314 0.221743 0.195330 0.221747 0.224503 0.282525 0.225677 0.282323 0.224529 0.225699 0.333144 0.333139 0.00000 -3.05062325e-01 6.00439250e-04 6.39397901e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7754 0.0015 0.0163 0.7756 -46.3338 -65.1422 -43.8633 -0.0697 0.0402 0.4916 5.4460 -13.3625 7.9165 -0.0697 0.0402 0.4916 3.2905 0.3472 0.0183 -16.5806 -0.1991 0.3636 9.0227 0.0664 0.5699 -2.8804 -628.4989 -875.2755 -120.3337 -0.8123 4.5873 -0.1823 20.9721 3.4891 -13.0701 -252.9077 -114.4339 -119.9829 -5.2454 2.3754 -0.0645 0 -385.7470983 7.921E-9 2.244E-5 4.0489392,-9.9346741,5.8857349,-0.0517916,0.0298891,0.3654699 C01 [X(C6H12O2)] -0.3050623 0.0006004 0.006394 @ -0.000004340 0.000049353 -0.000040148 -0.000009330 -0.000044000 0.000040148 0.000011999 -0.000005475 -0.000003848 -0.000008148 -0.000005090 0.000005191 -0.000007267 -0.000080034 0.000044372 -0.000006089 0.000085178 -0.000038039 0.000014033 0.000040913 -0.000013395 0.000008445 -0.000036802 0.000010215 -0.000005031 0.000005456 -0.000003293 0.000001373 -0.000004810 0.000008107 -0.000001970 0.000001768 0.000004550 0.000002572 0.000003085 -0.000003111 -0.000001602 -0.000009013 -0.000003231 0.000002205 -0.000007939 -0.000009639 0.000002195 -0.000004757 -0.000002581 -0.000009119 0.000004139 0.000005266 -0.000004002 0.000007546 0.000000570 -0.000002360 -0.000002037 -0.000001284 0.000005287 0.000013518 0.000012243 0.000011148 -0.000011000 -0.000012091 104.063 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3/rA:20OOC3C3CCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000277103 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3/rA:20OOC3C3CCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20813.inp" -scrdir="/scratch/" chk=000277103-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 000277103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 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 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 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 (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| 0.000160 0.000038 0.016267 0.005323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.075320e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 388.0465019219 104 240 104 32 32 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3/rA:20OOC3C3CCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.799305 0.000000 2.525873 2.526082 0.000000 3.231810 3.230817 1.375221 0.000000 1.487026 3.559291 1.524061 2.534118 0.000000 3.557541 1.487054 1.524107 2.534309 2.590966 0.000000 4.643343 3.321339 2.540591 1.518992 3.951327 2.998780 0.000000 3.324050 4.643003 2.540827 1.519061 2.998846 3.951640 2.556832 0.000000 2.130445 3.432670 2.168266 3.419063 1.110925 2.619625 4.695346 4.067451 0.000000 2.041388 4.122658 2.195643 2.793234 1.102504 3.434928 4.263657 2.802724 1.789661 0.000000 3.430526 2.130416 2.168251 3.419461 2.619054 1.110941 4.067880 4.695788 2.249235 3.590903 0.000000 4.119389 2.041279 2.196028 2.794819 3.434281 1.102580 2.805052 4.264935 3.590955 4.319065 1.789612 0.000000 5.385675 3.921218 3.326401 2.163488 4.612868 3.893563 1.107324 2.718346 5.387266 4.689646 4.981798 3.817332 0.000000 5.074159 2.587977 2.706409 2.195391 4.220918 2.571443 1.100024 3.508793 4.739996 4.670500 3.665893 2.242052 1.783476 0.000000 4.925963 4.171405 3.196325 2.171384 4.541001 3.617989 1.108779 2.916587 5.347016 4.941804 4.602662 3.150907 1.773657 1.799588 0.000000 2.591529 5.075141 2.707108 2.195648 2.572156 4.221594 3.508794 1.100045 3.666265 2.240059 4.740770 4.671253 3.789748 4.368207 3.828216 0.000000 3.924519 5.384199 3.326530 2.163247 3.893917 4.612886 2.717499 1.107274 4.982036 3.815083 5.388123 4.690497 2.835841 3.788832 2.657458 1.783507 0.000000 4.173844 4.925789 3.196365 2.171535 3.617554 4.541320 2.917279 1.108792 4.601040 3.148457 5.346801 4.943765 2.659092 3.829131 3.459707 1.799511 1.773664 0.000000 0.991220 4.739023 2.617946 3.374050 2.029400 3.339455 4.599342 3.727001 2.497832 2.864989 3.124818 3.688348 5.484245 4.935453 4.731076 3.183268 4.161210 4.698103 0.000000 4.740778 0.991218 2.618154 3.372275 3.342316 2.029413 3.723024 4.598486 3.127837 3.693036 2.497793 2.864948 4.156101 3.178617 4.694678 4.936693 5.482325 4.729767 4.873557 0.000000 C6H12O2 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 0 104.063 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(3,4)(7,8)/CRV:5.3,6.3/rA:20OOC3C3CCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.0905754 1.6444257 1.0344362 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= 2628 NPrTT= 13084 LenC2= 2567 LenP2D= 9358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.94D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.543149309081 -385.586116866436 -0.042967557355 -385.731351626930 -0.145234760494 -385.742816669589 -0.011465042659 -385.747101740364 -0.004285070775 -385.747119939205 -0.000018198841 -385.747138805131 -0.000018865927 -385.747140025377 -0.000001220246 -385.747108269804 0.000031755573 -385.747108372181 -0.000000102377 -385.747108367150 0.000000005031 -385.747108375677 -0.000000008527 -385.747108376015 -0.000000000338 -385.747108376035 -0.000000000020 -385.747108376041 -0.000000000006 -385.747108376 15 3.838308008216e+02 -1.677337594569e+03 5.197131834495e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15914723. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15913259. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.66D-15 1.59D-09 XBig12= 1.50D+02 8.31D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 4.87D+01 1.64D+00. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 3.91D-02 3.28D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 3.67D-06 2.43D-04. 26 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 3.27D-10 2.55D-06. 2 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 9.08D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.132 0.026 88.933 1.713 -0.008 60.741 113.141 0.070 156.217 0.124 -0.014 98.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT390.500S 2018-03-20T23:47:27.000+01:00 -18.75623 -18.75621 -9.94482 -9.94477 -9.92427 -9.90475 -9.88988 -9.88984 -0.91994 -0.91700 -0.74716 -0.67495 -0.63285 -0.60674 -0.56780 -0.48483 -0.43746 -0.43166 -0.41157 -0.39091 -0.38830 -0.37279 -0.36195 -0.34375 -0.34001 -0.32436 -0.31237 -0.29358 -0.26472 -0.22633 -0.21844 -0.20285 -0.04927 0.05124 0.06548 0.09465 0.10038 0.10105 0.11731 0.12208 0.13841 0.14856 0.15569 0.16051 0.16327 0.16636 0.18953 0.20195 0.21436 0.21633 0.24474 0.24844 0.29570 0.29914 0.29927 0.32123 0.32750 0.34353 0.34561 0.36575 0.38231 0.39550 0.42624 0.44960 0.47759 0.49811 0.49874 0.51318 0.57005 0.64047 0.67820 0.70541 0.74585 0.78767 0.79899 0.82436 0.87418 0.88009 0.93347 0.95590 0.96436 0.97574 1.03548 1.05260 1.05847 1.09930 1.11194 1.11922 1.14529 1.15030 1.18227 1.26887 1.28295 1.35667 1.61504 1.65446 22.36189 22.58693 22.59415 22.60758 22.64865 22.74389 41.47322 41.48168 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 O O C C C C C C H H H H H H H H H H H H -0.436578 -0.436600 0.145927 0.322972 -0.468590 -0.468397 -0.812290 -0.812165 0.195328 0.221755 0.195341 0.221746 0.224494 0.282530 0.225676 0.282337 0.224523 0.225698 0.333149 0.333143 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.103428 -0.103456 0.145927 0.322972 -0.051507 -0.051309 -0.079590 -0.079607 0.00000 1.00852774e-03 3.05143770e-01 -1.32278940e-03 7.41316855e+01 2.60463093e-02 8.89330473e+01 1.71318318e+00 -7.69398706e-03 6.07414555e+01 -10.7474 -0.0009 -0.0009 0.0003 14.2802 16.7935 65.7473 66.2041 107.9364 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 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 65.6323 66.0808 107.8720 110.3355 123.4934 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