Gaussian 09 GINC-KIMIK2123 CBGUSER 000005312 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.0725 0 1 AuxInfo=1/0/N:11,5,6,8,9,7,10,3,1,2,4/CRV:5.3,6.3,7.3,8.1,9.1,11.1/rA:21O1OO1O1CCC3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s3s8;s2s4s6;s9;s5;s5;s6;s6;s8;s8;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18520.inp" -scrdir="/scratch/" chk=000005312.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 5 5 5 6 6 6 7 8 8 8 9 11 11 11 7 10 21 9 10 6 7 12 13 10 14 15 8 9 16 17 11 18 19 20 1.2305 1.3591 0.9809 1.2302 1.2232 1.5263 1.522 1.0961 1.0958 1.5132 1.0961 1.096 1.5128 1.5117 1.0955 1.0947 1.506 1.0936 1.0927 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 6 7 7 12 5 5 5 10 10 14 1 1 5 7 7 7 9 9 16 3 3 8 2 2 4 9 9 9 18 18 19 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 21 7 12 13 12 13 13 10 14 15 14 15 15 5 8 8 9 16 17 16 17 17 8 11 11 4 6 6 18 19 20 19 20 20 111.8571 113.3135 109.6516 109.8352 107.8232 108.081 107.978 112.6331 109.6943 109.712 108.0479 108.1777 108.4723 122.853 120.7224 116.4007 114.2328 107.9888 108.8869 108.6298 109.1255 107.7876 122.5388 121.1604 116.2981 123.0431 111.3768 125.5792 109.73 109.5807 109.5845 108.9042 108.8061 110.2182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 7 7 7 12 12 12 13 13 13 6 6 12 12 13 13 5 5 14 14 15 15 1 1 1 5 5 5 7 7 16 16 17 17 3 3 3 8 8 8 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 4 6 10 14 15 10 14 15 10 14 15 1 8 1 8 1 8 2 4 2 4 2 4 9 16 17 9 16 17 3 11 3 11 3 11 18 19 20 18 19 20 -0.1274 -179.7962 178.2781 57.8966 -61.1634 57.7609 -62.6206 178.3194 -60.7433 178.8752 59.8152 2.2329 -179.5369 123.7811 -57.9887 -119.7302 58.5 -179.2968 1.0445 -57.9732 122.3681 59.2681 -120.3906 89.2503 -31.7122 -148.4916 -89.0203 150.0172 33.2379 -1.3384 179.2485 119.2681 -60.1451 -123.466 57.1209 1.1605 -118.3702 120.5733 -179.4176 61.0516 -60.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3424 LenP2D= 11928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.17D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00180 0.00258 0.00485 0.00571 0.00659 0.02219 0.02713 0.02943 0.03645 0.03946 0.04437 0.05140 0.05208 0.05475 0.06338 0.07091 0.07396 0.09162 0.09351 0.09579 0.12754 0.13065 0.13302 0.14911 0.15924 0.16104 0.16241 0.17468 0.21465 0.21920 0.23308 0.24525 0.24955 0.25477 0.25711 0.26631 0.28618 0.30093 0.30881 0.31284 0.31874 0.32810 0.33919 0.34070 0.34163 0.34236 0.34383 0.34447 0.34448 0.34606 0.35573 0.47511 0.51103 0.84824 0.90852 0.92388 RFO step: Lambda=-3.01707122D-08. 1 2 0.00091712 0.00000039 0.00000028 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.38015 2.64615 1.88207 2.37684 2.36563 2.90350 2.87668 2.09930 2.09363 2.86132 2.09550 2.08474 2.91062 2.92509 2.08265 2.08325 2.86626 2.07981 2.09062 2.09241 1.90699 1.97742 1.91039 1.95673 1.88453 1.89440 1.83354 1.95646 1.90783 1.95804 1.88688 1.90613 1.84383 2.15433 2.11025 2.01823 1.88279 1.89669 1.92647 1.92716 1.89061 1.93942 2.10193 2.15596 2.02454 2.12893 1.94088 2.21310 1.93242 1.92083 1.91568 1.92711 1.90419 1.86225 -0.01851 3.09966 2.68288 0.59108 -1.44815 0.57864 -1.51316 2.73080 -1.44873 2.74266 0.70342 -0.20625 2.90573 1.91258 -1.25862 -2.39174 0.72024 2.82566 -0.34075 -1.35354 1.76325 0.64457 -2.52184 1.54639 -0.54331 -2.67421 -1.56640 2.62708 0.49618 1.53971 -1.56153 -2.67315 0.50880 -0.54575 2.63620 -0.14763 -2.28306 1.95562 2.95222 0.81679 -1.22771 0.00005 0.00007 0.00000 -0.00005 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00014 0.00000 -0.00003 -0.00005 -0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00002 -0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00008 -0.00002 -0.00002 0.00007 -0.00001 0.00006 -0.00008 0.00000 -0.00011 0.00000 0.00001 0.00003 0.00006 -0.00009 -0.00011 0.00021 0.00012 -0.00010 0.00005 0.00003 0.00004 -0.00013 0.00007 0.00009 -0.00016 0.00000 -0.00007 0.00007 0.00011 -0.00013 0.00003 -0.00005 0.00002 0.00002 -0.00006 -0.00010 -0.00033 -0.00028 -0.00029 -0.00029 -0.00024 -0.00025 -0.00022 -0.00017 -0.00018 -0.00015 -0.00010 -0.00020 -0.00015 -0.00027 -0.00022 -0.00037 -0.00041 -0.00050 -0.00053 -0.00040 -0.00043 -0.00016 -0.00022 -0.00002 -0.00021 -0.00026 -0.00006 -0.00044 -0.00052 -0.00047 -0.00055 -0.00059 -0.00067 0.00066 0.00074 0.00078 0.00075 0.00082 0.00086 0.00003 0.00007 0.00002 -0.00004 -0.00004 0.00008 0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00002 0.00006 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00008 0.00007 -0.00003 -0.00001 -0.00008 0.00000 0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00006 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00005 0.00004 -0.00006 0.00002 0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00001 0.00005 0.00003 -0.00005 -0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00008 -0.00013 -0.00015 -0.00016 -0.00006 -0.00008 -0.00009 -0.00009 -0.00010 -0.00012 0.00014 0.00022 0.00009 0.00017 0.00010 0.00018 0.00030 0.00040 0.00031 0.00041 0.00028 0.00039 -0.00043 -0.00036 -0.00042 -0.00051 -0.00043 -0.00050 0.00001 0.00011 0.00001 0.00010 -0.00001 0.00008 0.00011 0.00011 0.00017 0.00001 0.00001 0.00007 0.00008 0.00021 0.00002 -0.00007 -0.00009 0.00005 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00002 -0.00008 0.00007 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00005 -0.00009 0.00006 -0.00004 0.00005 -0.00012 0.00002 0.00001 -0.00003 0.00007 -0.00011 -0.00011 0.00022 0.00006 -0.00004 0.00009 -0.00003 0.00006 -0.00013 0.00002 0.00014 -0.00016 -0.00005 -0.00006 0.00012 0.00014 -0.00018 0.00001 -0.00004 0.00006 0.00000 -0.00008 -0.00001 -0.00047 -0.00043 -0.00046 -0.00035 -0.00031 -0.00034 -0.00031 -0.00027 -0.00029 -0.00001 0.00011 -0.00011 0.00002 -0.00016 -0.00004 -0.00008 -0.00001 -0.00019 -0.00012 -0.00011 -0.00005 -0.00059 -0.00057 -0.00044 -0.00072 -0.00070 -0.00056 -0.00043 -0.00041 -0.00046 -0.00044 -0.00060 -0.00058 0.00078 0.00085 0.00095 0.00076 0.00083 0.00093 2.38023 2.64636 1.88209 2.37677 2.36554 2.90356 2.87666 2.09934 2.09362 2.86133 2.09550 2.08471 2.91054 2.92516 2.08266 2.08326 2.86626 2.07982 2.09064 2.09239 1.90698 1.97747 1.91034 1.95678 1.88444 1.89447 1.83351 1.95650 1.90772 1.95806 1.88689 1.90610 1.84391 2.15421 2.11014 2.01845 1.88286 1.89664 1.92656 1.92714 1.89066 1.93929 2.10195 2.15610 2.02439 2.12888 1.94082 2.21322 1.93256 1.92066 1.91569 1.92707 1.90425 1.86225 -0.01859 3.09965 2.68241 0.59065 -1.44861 0.57829 -1.51347 2.73045 -1.44904 2.74239 0.70313 -0.20626 2.90585 1.91247 -1.25860 -2.39191 0.72020 2.82558 -0.34076 -1.35372 1.76312 0.64446 -2.52188 1.54580 -0.54388 -2.67465 -1.56712 2.62639 0.49562 1.53928 -1.56194 -2.67361 0.50835 -0.54635 2.63561 -0.14686 -2.28222 1.95657 2.95298 0.81762 -1.22678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.003481 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.770467e-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 1 2 2 3 4 5 5 5 5 6 6 6 7 8 8 8 9 11 11 11 7 10 21 9 10 6 7 12 13 10 14 15 8 9 16 17 11 18 19 20 1.2595 1.4003 0.9959 1.2578 1.2518 1.5365 1.5223 1.1109 1.1079 1.5141 1.1089 1.1032 1.5402 1.5479 1.1021 1.1024 1.5168 1.1006 1.1063 1.1073 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 6 7 7 12 5 5 5 10 10 14 1 1 5 7 7 7 9 9 16 3 3 8 2 2 4 9 9 9 18 18 19 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 21 7 12 13 12 13 13 10 14 15 14 15 15 5 8 8 9 16 17 16 17 17 8 11 11 4 6 6 18 19 20 19 20 20 109.2622 113.298 109.4574 112.1124 107.9758 108.5413 105.0544 112.0967 109.3108 112.1877 108.1102 109.2134 105.6439 123.4337 120.9084 115.6358 107.8761 108.6722 110.3786 110.4183 108.3238 111.1203 120.4317 123.5272 115.9978 121.9789 111.2044 126.8011 110.7194 110.0557 109.7603 110.4153 109.1019 106.6991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 7 7 7 12 12 12 13 13 13 6 6 12 12 13 13 5 5 14 14 15 15 1 1 1 5 5 5 7 7 16 16 17 17 3 3 3 8 8 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 4 6 10 14 15 10 14 15 10 14 15 1 8 1 8 1 8 2 4 2 4 2 4 9 16 17 9 16 17 3 11 3 11 3 11 18 19 20 18 19 -1.0606 177.5975 153.7177 33.8665 -82.9731 33.1538 -86.6974 156.463 -83.0062 157.1426 40.303 -11.8171 166.4863 109.5828 -72.1138 -137.0368 41.2667 161.8982 -19.5234 -77.5519 101.0265 36.9311 -144.4905 88.6018 -31.1293 -153.221 -89.7481 150.5208 28.4291 88.219 -89.469 -153.1602 29.1518 -31.2692 151.0429 -8.4587 -130.8099 112.049 169.1499 46.7987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 AuxInfo=1/0/N:11,5,6,8,9,7,10,3,1,2,4/CRV:5.3,6.3,7.3,8.1,9.1,11.1/rA:21O1OO1O1CCC3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s3s8;s2s4s6;s9;s5;s5;s6;s6;s8;s8;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.079195 0.000000 3.340310 6.686711 0.000000 5.049187 2.270682 5.803095 0.000000 2.421314 3.727008 3.488831 2.842621 0.000000 2.818114 2.374040 4.565737 2.437155 1.526289 0.000000 1.230550 4.919571 2.815377 4.355480 1.521996 2.546516 0.000000 2.388492 6.263762 2.408172 5.303432 2.579265 3.928358 1.512800 0.000000 3.257228 6.979937 1.230199 5.923759 3.404528 4.721925 2.539925 1.511728 0.000000 4.321188 1.359058 5.620364 1.223156 2.529222 1.513211 3.893105 5.107780 5.815459 0.000000 4.623427 8.375504 2.387176 7.115396 4.734483 6.141042 3.910201 2.563313 1.505977 7.152945 0.000000 3.119796 4.014451 4.198345 2.776709 1.096143 2.157863 2.130560 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13251 0.85917 0.97786 0.85310 1.33707 1.07384 0.97295 0.42716 0.21688 0.32211 1.13229 0.85943 0.95210 0.86903 1.00946 1.21591 1.25196 0.19493 0.42134 0.48682 1.13251 0.85917 0.97815 0.85312 1.25126 1.04431 1.08708 0.40139 0.36115 0.21199 1.13248 0.85922 0.97465 0.83879 1.30304 1.06659 1.03083 0.44744 0.21473 0.35474 1.17421 0.81418 0.72759 0.62322 0.86354 0.91367 0.92925 0.07516 0.15875 0.21763 1.17418 0.81422 0.72773 0.62348 0.85165 0.91057 0.94906 0.07332 0.13431 0.22255 1.17463 0.81381 0.79405 0.33937 0.92130 0.84611 0.68837 0.04380 0.03873 0.11693 1.17417 0.81404 0.72955 0.67290 0.89425 0.93128 0.91151 0.11574 0.19514 0.16375 1.17465 0.81393 0.79933 0.31053 0.87250 0.72384 0.86113 0.06065 0.12800 0.03443 1.17461 0.81397 0.80859 0.21417 0.85600 0.86804 0.73148 0.09870 0.11204 0.15971 1.17416 0.81425 0.73011 0.69729 0.88618 0.92394 0.94926 0.15043 0.19955 0.22817 0.51110 0.24224 0.50812 0.21570 0.50835 0.22824 0.50723 0.21583 0.50533 0.22213 0.51013 0.25024 0.50765 0.22875 0.50815 0.25086 0.50913 0.25419 0.47802 0.14270 0.9413 1.1620 3.1619 3.4977 -46.8747 -74.6349 -66.0305 3.5121 9.3729 -2.4141 15.6387 -12.1215 -3.5172 3.5121 9.3729 -2.4141 -37.4483 3.5123 0.5489 11.4344 8.6800 6.6685 -11.2739 -3.9010 -1.0995 10.2130 -2146.4146 -443.9212 -216.2009 -91.1590 47.2043 18.1324 -11.8126 -8.0784 2.9587 -564.3898 -522.1051 -98.6919 -33.8475 4.8167 -12.2245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,5,6,8,9,7,10,3,1,2,4/CRV:5.3,6.3,7.3,8.1,9.1,11.1/rA:21O1OO1O1CCC3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s3s8;s2s4s6;s9;s5;s5;s6;s6;s8;s8;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.146212 0.000000 4.114284 6.749522 0.000000 4.863247 2.320477 6.133371 0.000000 2.452857 3.743885 3.532219 2.901483 0.000000 2.857816 2.405656 4.684954 2.476013 1.536468 0.000000 1.259521 4.950741 3.207763 4.277071 1.522274 2.555035 0.000000 2.439610 6.298213 2.439301 5.335152 2.592001 3.943342 1.540234 0.000000 3.216896 6.811038 1.257771 6.185583 3.344572 4.524605 2.496383 1.547889 0.000000 4.243744 1.400282 5.779231 1.251838 2.530541 1.514144 3.843752 5.109649 5.787117 0.000000 3.545179 7.730304 2.447436 7.383989 4.485941 5.425620 3.344000 2.598989 1.516757 6.833694 0.000000 3.084601 3.975062 4.163717 2.466989 1.110901 2.175308 2.143645 2.924377 3.979896 2.595351 5.218919 0.000000 3.228220 4.115926 2.829965 3.313188 1.107902 2.206745 2.148803 2.700987 3.030134 3.006166 4.336763 1.760936 0.000000 2.444928 2.795824 5.288099 3.053719 2.171916 1.108890 2.626103 4.154972 4.880084 2.136843 5.561608 2.689526 3.084098 0.000000 3.230080 2.509415 4.577692 3.269804 2.204086 1.103196 3.029471 4.332996 4.546765 2.146877 5.312290 3.082124 2.472904 1.762507 0.000000 2.603481 7.079979 3.293004 6.096821 3.461151 4.703743 2.161904 1.102091 2.191085 5.893033 2.685420 3.673559 3.751258 4.693633 5.151360 0.000000 3.292451 6.382686 2.596130 5.074091 2.669733 4.185479 2.184069 1.102408 2.164303 5.092749 3.464172 2.654009 2.599691 4.567669 4.692331 1.818095 0.000000 4.369950 8.115906 2.605424 7.965650 5.121871 5.939974 4.167905 3.533942 2.166341 7.337060 1.100588 5.949706 4.807886 6.162717 5.636300 3.760132 4.302138 0.000000 2.877546 7.372634 3.211875 7.210403 4.355971 5.074816 3.067001 2.768547 2.162258 6.554901 1.106309 5.147077 4.447663 5.010407 4.962857 2.709669 3.813906 1.812363 0.000000 4.155831 8.642867 3.113197 8.110100 5.222799 6.283801 3.974584 2.940907 2.159202 7.662907 1.107255 5.805101 5.123040 6.360477 6.286820 2.667941 3.700431 1.798582 1.775925 0.000000 6.018498 0.995950 7.521843 2.394985 4.476017 3.272796 5.764228 7.062302 7.638492 1.967955 8.631811 4.516487 4.808449 3.655187 3.471082 7.847844 7.037162 9.031509 8.309328 9.522035 0.000000 2.3229437 0.4333230 0.4150481 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= 128 128 128 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3439 LenP2D= 12007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.09D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.603458160247 -572.704419779677 -0.100961619431 -572.820067639669 -0.115647859991 -572.192802551488 0.627265088180 -572.883324787250 -0.690522235761 -572.934624856721 -0.051300069471 -572.939325329087 -0.004700472367 -572.939675678177 -0.000350349090 -572.939727801209 -0.000052123032 -572.939729884802 -0.000002083593 -572.939717355761 0.000012529041 -572.939717282422 0.000000073339 -572.939717416723 -0.000000134301 -572.939717429664 -0.000000012941 -572.939717431802 -0.000000002138 -572.939717432085 -0.000000000283 -572.939717432091 -0.000000000006 -572.939717432088 0.000000000003 -572.939717432 18 5.709986946890e+02 -2.522062142684e+03 7.883442742270e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70335780e-01 4.57161032e-01 1.24399271e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003558685 -0.037693420 -0.013163021 -0.015540316 -0.022601768 -0.011224476 -0.015343913 0.002353367 -0.037904591 -0.000936459 0.043501090 0.016280720 -0.001229810 -0.005410789 -0.000331578 0.000589995 0.001927516 0.001035526 -0.003900754 0.027380999 0.002963081 -0.006601469 -0.002970896 0.011143943 0.012234906 0.002071960 0.016473930 0.023501157 -0.023143857 -0.004642438 0.001088378 0.001947006 -0.002886291 -0.000183516 0.006701483 0.005908882 0.002776802 0.008073580 -0.000581612 -0.001596492 -0.007537429 -0.001808341 -0.000804904 -0.006270653 -0.004053365 0.005393573 -0.004444870 0.003189951 0.002705349 0.005951747 0.007156894 0.002096475 0.001849674 -0.003961633 0.005769582 -0.003568905 0.006659324 0.002139507 0.003625596 0.008671279 -0.008599403 0.008258568 0.001073815 0.043501090 0.012364054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.951980981732 -572.952053066805 -0.000072085073 -572.952050820758 0.000002246047 -572.952053869304 -0.000003048546 -572.952053927435 -0.000000058131 -572.952053948810 -0.000000021375 -572.952053949322 -0.000000000512 -572.952053949496 -0.000000000175 -572.952053949539 -0.000000000043 -572.952053949533 0.000000000006 -572.952053950 10 5.703609917920e+02 -2.515280439924e+03 7.852710940277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 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 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 -18.818742 -18.779668 -18.777176 -18.775964 -10.047653 -10.015448 -10.015089 -9.929416 -9.927116 -9.924790 -9.912915 -1.025247 -0.977432 -0.971513 -0.944852 -0.748958 -0.726375 -0.680170 -0.641154 -0.557776 -0.508791 -0.488339 -0.463186 -0.454051 -0.435740 -0.424447 -0.420898 -0.412777 -0.395718 -0.384243 -0.382191 -0.361677 -0.355840 -0.342573 -0.338512 -0.333869 -0.327804 -0.317559 -0.284544 -0.243726 -0.229088 -0.218310 -0.100343 -0.064981 -0.058095 0.031471 0.072258 0.087733 0.092329 0.100255 0.115628 0.123594 0.132219 0.139368 0.142918 0.155322 0.159442 0.169014 0.178324 0.187947 0.194476 0.212632 0.221051 0.231362 0.250158 0.266039 0.277437 0.285009 0.305685 0.310244 0.341427 0.351134 0.360667 0.363424 0.370061 0.385994 0.405922 0.423203 0.439700 0.461831 0.475643 0.482152 0.494455 0.496607 0.523568 0.567816 0.587658 0.601845 0.644510 0.654109 0.707134 0.730324 0.743741 0.746350 0.760152 0.806305 0.820189 0.826710 0.834967 0.852543 0.883614 0.908561 0.938347 0.968686 0.993827 1.022293 1.051080 1.068844 1.095300 1.103466 1.141575 1.183760 1.199709 1.296644 1.391685 1.553373 1.598356 1.674200 1.686833 22.331029 22.386977 22.479026 22.581522 22.591972 22.614390 22.651711 41.441734 41.492188 41.516629 41.528828 29.116114 29.117004 29.117066 29.117288 15.958167 15.957724 15.957044 15.953852 15.955688 15.955377 15.954721 2.511268 2.605599 2.677938 2.854696 1.548121 1.528797 1.475349 1.576253 1.845866 1.736222 1.440178 1.403286 1.148161 1.339872 1.989897 1.594716 1.670369 1.286147 1.898363 1.531719 1.495184 1.884509 1.582349 1.871273 1.738512 1.778851 1.511946 2.402563 2.418535 2.346920 2.326994 2.050029 2.139890 2.291369 1.563221 1.267715 1.212795 1.144499 1.162650 1.333970 1.390748 1.550726 1.190606 1.480520 1.751048 1.438629 1.723727 1.130955 1.279637 1.169029 1.639478 1.608446 1.239487 1.532962 1.282107 1.604615 1.565240 1.528133 1.670073 1.924651 1.605551 2.396490 1.546682 2.339488 2.171477 2.140569 2.379347 1.934623 2.494767 2.027879 3.212865 2.152266 3.242762 2.511211 1.993078 2.476075 2.411983 2.481322 2.464827 2.394349 2.747283 2.616776 2.519354 2.712050 2.635662 2.663409 2.850318 2.722829 2.628029 2.950476 3.023901 2.919661 2.921491 2.817690 2.850650 2.652493 2.576733 2.616457 2.683636 2.683807 2.714710 2.612210 2.723598 2.859664 4.815827 5.020815 5.175745 5.180141 57.413772 57.406624 57.411437 57.395611 57.380938 57.395451 57.379970 105.855123 105.847622 105.843007 105.842699 5.703609917920D+02 PT1622.700S 2017-04-14T05:19:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.172650 -0.393271 -0.180131 -0.222505 -0.497203 -0.481052 0.222883 -0.602332 0.221017 0.162687 -0.753333 0.246655 0.276187 0.263411 0.276934 0.272540 0.239631 0.263595 0.240983 0.236677 0.379279 0.00000 -10.01545 -10.01509 -9.92942 -9.92712 -9.92479 -9.91292 -1.02525 -0.97743 -0.97151 -0.94485 -0.74896 -0.72638 -0.68017 -0.64115 -0.55778 -0.50879 -0.48834 -0.46319 -0.45405 -0.43574 -0.42445 -0.42090 -0.41278 -0.39572 -0.38424 -0.38219 -0.36168 -0.35584 -0.34257 -0.33851 -0.33387 -0.32780 -0.31756 -0.28454 -0.24373 -0.22909 -0.21831 -0.10034 -0.06498 -0.05810 0.03147 0.07226 0.08773 0.09233 0.10025 0.11563 0.12359 0.13222 0.13937 0.14292 0.15532 0.15944 0.16901 0.17832 0.18795 0.19448 0.21263 0.22105 0.23136 0.25016 0.26604 0.27744 0.28501 0.30569 0.31024 0.34143 0.35113 0.36067 0.36342 0.37006 0.38599 0.40592 0.42320 0.43970 0.46183 0.47564 0.48215 0.49446 0.49661 0.52357 0.56782 0.58766 0.60185 0.64451 0.65411 0.70713 0.73032 0.74374 0.74635 0.76015 0.80630 0.82019 0.82671 0.83497 0.85254 0.88361 0.90856 0.93835 0.96869 0.99383 1.02229 1.05108 1.06884 1.09530 1.10347 1.14157 1.18376 1.19971 1.29664 1.39169 1.55337 1.59836 1.67420 1.68683 22.33103 22.38698 22.47903 22.58152 22.59197 22.61439 22.65171 41.44173 41.49219 41.51663 41.52883 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 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-0.02265 0.01225 0.10003 -0.84231 -0.17726 -0.25699 -0.28742 0.13045 -0.37698 1.03613 0.40798 0.91159 -0.95970 -0.60922 0.60618 -0.26022 -0.12918 -0.16007 0.11475 0.15555 0.30204 0.23885 0.05148 -0.48181 0.32623 0.05212 -0.40416 0.18902 0.07078 0.28063 -0.01019 -0.00924 0.02201 -0.02160 -0.05631 0.01841 -0.00401 0.03906 -0.00833 0.00303 0.00510 0.00198 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13255 0.85913 0.97869 0.86290 1.29397 1.05735 1.01196 0.43776 0.21471 0.35603 1.13238 0.85936 0.95578 0.88878 1.01732 1.25066 1.17427 0.22753 0.49550 0.40993 1.13256 0.85913 0.98032 0.85886 1.17677 1.04293 1.14116 0.39996 0.23749 0.36769 1.13255 0.85916 0.97770 0.85232 1.27028 1.02451 1.07923 0.41702 0.34313 0.28492 1.17422 0.81420 0.72434 0.65241 0.86798 0.91298 0.91532 0.08049 0.17612 0.19049 1.17420 0.81423 0.72551 0.64363 0.83645 0.93423 0.93150 0.06759 0.18179 0.17497 1.17471 0.81385 0.79554 0.36146 0.89442 0.84157 0.69000 0.04960 0.02649 0.13437 1.17424 0.81411 0.72863 0.70342 0.88960 0.93156 0.87979 0.13983 0.17809 0.14012 1.17473 0.81392 0.79916 0.34637 0.81382 0.81708 0.78906 0.08626 0.04682 0.08838 1.17472 0.81398 0.81162 0.23916 0.89432 0.73213 0.78592 0.10931 0.15947 0.08910 1.17419 0.81431 0.72832 0.70710 0.88786 0.92401 0.92911 0.16267 0.21002 0.22068 0.49821 0.22210 0.50424 0.21838 0.49816 0.21688 0.50632 0.23024 0.50586 0.24626 0.50613 0.23996 0.50549 0.23907 0.50113 0.23245 0.50173 0.25490 0.47254 0.14813 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.205045 -0.411498 -0.196862 -0.240808 -0.508542 -0.484105 0.217994 -0.579380 0.224394 0.190279 -0.758254 0.279697 0.277383 0.284952 0.263446 0.247884 0.253906 0.255437 0.266420 0.243371 0.379331 0.00000 3.70530210e-01 -2.46697193e-01 1.42490272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9418 -0.6270 0.3622 1.1880 -52.5253 -77.0094 -64.6361 -1.0985 8.1012 0.8440 12.1983 -12.2858 0.0875 -1.0985 8.1012 0.8440 -25.6976 -35.2584 -33.3882 -25.6739 -26.2760 -31.9862 12.6697 -6.4140 -11.0444 12.7202 -2093.0541 -453.0260 -298.0867 -116.7698 71.1153 -164.9109 -0.7918 -83.5064 -13.8529 -566.1009 -512.4964 -116.9887 -24.9805 -22.5520 -44.1235 0 -572.9520539 5.071E-9 2.725E-5 9.0691426,-9.1341995,0.0650568,-0.8167282,6.0230226,0.6274687 C01 [X(C7H10O4)] 0.3705302 -0.2466972 0.1424903 @ 0.000003649 -0.000044432 -0.000004062 -0.000034295 -0.000021972 -0.000050527 0.000007148 -0.000049365 0.000010984 0.000011854 -0.000018922 -0.000061360 0.000012683 -0.000016672 -0.000021320 -0.000004691 -0.000011593 -0.000019483 0.000001000 0.000083496 0.000025503 -0.000007269 -0.000026980 -0.000009806 -0.000005478 0.000067474 -0.000036561 0.000020496 0.000043481 0.000119313 0.000014842 -0.000009632 0.000010211 -0.000004807 0.000006915 0.000009057 -0.000001577 -0.000002741 -0.000000175 0.000002837 0.000001639 0.000009835 -0.000005597 0.000001448 0.000004821 -0.000002435 0.000007566 0.000009037 0.000005274 0.000006682 0.000004748 0.000005783 -0.000010825 -0.000003261 -0.000008354 -0.000002503 0.000003767 -0.000006103 -0.000001017 0.000001178 -0.000004960 -0.000002047 -0.000001900 148.0725 AuxInfo=1/0/N:11,5,6,8,9,7,10,3,1,2,4/CRV:5.3,6.3,7.3,8.1,9.1,11.1/rA:21O1OO1O1CCC3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s3s8;s2s4s6;s9;s5;s5;s6;s6;s8;s8;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000005312 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:11,5,6,8,9,7,10,3,1,2,4/CRV:5.3,6.3,7.3,8.1,9.1,11.1/rA:21O1OO1O1CCC3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s3s8;s2s4s6;s9;s5;s5;s6;s6;s8;s8;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20624.inp" -scrdir="/scratch/" chk=000005312-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000133 0.000040 0.076407 0.024665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.042571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.6963167170 130 304 130 42 42 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 21 21 21 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 0 148.0725 AuxInfo=1/0/N:11,5,6,8,9,7,10,3,1,2,4/CRV:5.3,6.3,7.3,8.1,9.1,11.1/rA:21O1OO1O1CCC3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s3s8;s2s4s6;s9;s5;s5;s6;s6;s8;s8;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.146213 0.000000 4.114284 6.749523 0.000000 4.863247 2.320478 6.133370 0.000000 2.452857 3.743885 3.532220 2.901482 0.000000 2.857816 2.405656 4.684954 2.476012 1.536467 0.000000 1.259520 4.950741 3.207763 4.277071 1.522274 2.555036 0.000000 2.439609 6.298214 2.439301 5.335152 2.592001 3.943342 1.540233 0.000000 3.216896 6.811039 1.257770 6.185582 3.344573 4.524605 2.496383 1.547890 0.000000 4.243744 1.400283 5.779231 1.251838 2.530541 1.514143 3.843752 5.109649 5.787117 0.000000 3.545179 7.730304 2.447436 7.383989 4.485941 5.425620 3.344000 2.598989 1.516757 6.833694 0.000000 3.084601 3.975063 4.163716 2.466989 1.110900 2.175308 2.143645 2.924376 3.979896 2.595352 5.218918 0.000000 3.228220 4.115927 2.829965 3.313188 1.107902 2.206745 2.148803 2.700987 3.030134 3.006166 4.336762 1.760936 0.000000 2.444928 2.795825 5.288100 3.053719 2.171917 1.108890 2.626104 4.154972 4.880084 2.136843 5.561608 2.689526 3.084098 0.000000 3.230079 2.509415 4.577692 3.269804 2.204086 1.103196 3.029471 4.332995 4.546765 2.146878 5.312289 3.082124 2.472904 1.762507 0.000000 2.603481 7.079979 3.293003 6.096821 3.461152 4.703744 2.161905 1.102091 2.191085 5.893034 2.685420 3.673559 3.751258 4.693634 5.151360 0.000000 3.292451 6.382686 2.596130 5.074091 2.669734 4.185479 2.184069 1.102408 2.164304 5.092749 3.464172 2.654008 2.599691 4.567669 4.692331 1.818095 0.000000 4.369949 8.115906 2.605423 7.965650 5.121871 5.939974 4.167904 3.533942 2.166340 7.337060 1.100588 5.949705 4.807886 6.162717 5.636300 3.760131 4.302138 0.000000 2.877547 7.372635 3.211875 7.210403 4.355972 5.074817 3.067001 2.768548 2.162258 6.554902 1.106309 5.147077 4.447663 5.010407 4.962857 2.709669 3.813906 1.812363 0.000000 4.155830 8.642867 3.113197 8.110100 5.222799 6.283801 3.974583 2.940907 2.159203 7.662907 1.107255 5.805101 5.123040 6.360477 6.286820 2.667940 3.700432 1.798582 1.775925 0.000000 6.018499 0.995949 7.521844 2.394986 4.476017 3.272796 5.764229 7.062303 7.638493 1.967956 8.631811 4.516488 4.808450 3.655187 3.471083 7.847845 7.037163 9.031509 8.309329 9.522035 0.000000 C7H10O4 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 0 148.0725 AuxInfo=1/0/N:11,5,6,8,9,7,10,3,1,2,4/CRV:5.3,6.3,7.3,8.1,9.1,11.1/rA:21O1OO1O1CCC3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s3s8;s2s4s6;s9;s5;s5;s6;s6;s8;s8;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3229438 0.4333230 0.4150481 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= 3741 NPrTT= 19176 LenC2= 3439 LenP2D= 12007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.09D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.623294669778 -572.717574378568 -0.094279708790 -572.823258564571 -0.105684186003 -572.179403941230 0.643854623342 -572.897424892670 -0.718020951441 -572.944899260301 -0.047474367631 -572.951805805839 -0.006906545538 -572.952032461371 -0.000226655532 -572.952050439612 -0.000017978241 -572.952060033795 -0.000009594183 -572.952053330136 0.000006703659 -572.952053317144 0.000000012992 -572.952053371710 -0.000000054566 -572.952053394578 -0.000000022868 -572.952053397939 -0.000000003361 -572.952053398159 -0.000000000220 -572.952053398182 -0.000000000023 -572.952053398180 0.000000000002 -572.952053398 18 5.703609590629e+02 -2.515280405869e+03 7.852710766912e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 1.51D+02 5.04D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 8.62D+01 2.72D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 9.85D-02 3.15D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 5.61D-05 8.54D-04. 37 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 4.38D-09 6.06D-06. 4 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 3.69D-13 5.78D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 293 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.863 -1.562 80.804 1.097 -3.042 72.812 143.702 -0.620 180.850 1.990 -10.564 136.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT415.300S 2017-04-14T05:20:21.000+02:00 -18.81875 -18.77967 -18.77718 -18.77597 -10.04766 -10.01545 -10.01509 -9.92941 -9.92712 -9.92479 -9.91292 -1.02525 -0.97743 -0.97151 -0.94485 -0.74896 -0.72637 -0.68017 -0.64115 -0.55778 -0.50879 -0.48834 -0.46319 -0.45405 -0.43574 -0.42445 -0.42090 -0.41278 -0.39572 -0.38424 -0.38219 -0.36168 -0.35584 -0.34257 -0.33851 -0.33387 -0.32780 -0.31756 -0.28455 -0.24373 -0.22909 -0.21831 -0.10035 -0.06498 -0.05809 0.03147 0.07225 0.08773 0.09234 0.10026 0.11563 0.12360 0.13222 0.13936 0.14292 0.15532 0.15944 0.16901 0.17832 0.18794 0.19447 0.21262 0.22106 0.23136 0.25016 0.26604 0.27743 0.28501 0.30567 0.31024 0.34142 0.35115 0.36068 0.36338 0.37006 0.38599 0.40594 0.42320 0.43966 0.46184 0.47565 0.48214 0.49446 0.49662 0.52355 0.56784 0.58765 0.60184 0.64450 0.65409 0.70713 0.73031 0.74373 0.74635 0.76013 0.80631 0.82018 0.82670 0.83496 0.85254 0.88361 0.90856 0.93836 0.96868 0.99383 1.02228 1.05108 1.06884 1.09530 1.10346 1.14157 1.18375 1.19972 1.29667 1.39168 1.55336 1.59835 1.67422 1.68683 22.33103 22.38698 22.47903 22.58152 22.59197 22.61439 22.65171 41.44173 41.49219 41.51663 41.52883 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 O O O O C C C C C C C H H H H H H H H H H -0.205043 -0.411495 -0.196851 -0.240808 -0.508626 -0.484159 0.218011 -0.579228 0.224335 0.190276 -0.758208 0.279701 0.277389 0.284956 0.263466 0.247844 0.253897 0.255429 0.266413 0.243362 0.379340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.205043 -0.032155 -0.196851 -0.240808 0.048464 0.064263 0.218011 -0.077487 0.224335 0.190276 0.006996 0.00000 -3.49373114e-01 2.92750831e-01 1.03520870e-01 1.09863179e+02 -1.56192278e+00 8.08041032e+01 1.09693777e+00 -3.04245878e+00 7.28124951e+01 -14.1014 -6.9253 -0.0012 -0.0008 -0.0005 3.2854 19.7371 35.6713 39.8189 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 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