Gaussian 09 GINC-KIMIK2019 CBGUSER 000144294 EM64L-G09RevD.01 19-Jul-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 172.09389999999996 0 1 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1545.inp" -scrdir="/scratch/" chk=000144294.chk nprocshared=4 mem=7GB #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 000144294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 10 12 11 13 10 11 6 7 10 14 8 11 15 9 16 17 9 18 19 20 21 22 23 24 25 26 27 1.3634 1.4312 1.3634 1.4312 1.2235 1.2235 1.538 1.5294 1.5 1.0967 1.5305 1.4987 1.0976 1.5204 1.0938 1.0977 1.519 1.0963 1.095 1.0938 1.0962 1.0942 1.0942 1.0933 1.0942 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 6 6 6 7 7 10 5 5 5 8 8 11 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 1 1 3 2 2 4 1 1 1 22 22 23 2 2 2 25 25 26 1 2 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 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 7 10 14 10 14 14 8 11 15 11 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 5 5 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 115.4436 115.4494 106.0451 110.003 114.132 110.2993 109.0906 107.2727 105.9582 111.375 112.7719 110.7893 108.3682 107.5687 104.5094 115.3288 108.9719 112.0416 108.8432 107.0064 104.563 112.9446 111.7874 108.7706 111.5322 107.2684 103.1684 112.3545 110.4201 112.3115 110.3178 108.2321 126.4177 109.5287 124.0536 126.4126 109.5297 124.0578 110.2505 110.2273 108.1007 110.7255 108.7407 108.7285 110.2288 108.1069 110.2471 108.7308 110.7242 108.7354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 10 10 10 13 13 11 11 11 7 7 7 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 7 7 14 14 5 5 5 11 11 11 15 15 15 5 5 8 8 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 12 12 12 11 11 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 5 22 23 24 4 6 25 26 27 8 11 15 8 11 15 8 11 15 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 9 18 19 9 18 19 9 18 19 2 4 2 4 2 4 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 0.0054 179.9813 61.2355 -61.3079 179.9778 0.0142 179.9787 -61.3177 179.9606 61.2228 0.0676 -120.4863 118.4595 -119.1977 120.2484 -0.8058 120.1836 -0.3703 -121.4245 -23.6333 -147.0937 92.5824 95.4372 -28.0232 -148.3471 -146.9802 89.5594 -30.7646 -63.0511 116.9255 -179.6837 0.2929 61.6174 -118.406 23.551 -94.5484 144.3629 144.4845 26.3851 -94.7036 -97.7235 144.1771 23.0884 -62.3601 117.6054 179.9686 -0.0658 61.6897 -118.3448 38.2695 159.4537 -79.6104 163.8275 -74.9882 45.9476 -78.0355 43.1487 164.0845 -38.2384 -159.4519 79.7132 82.6721 -38.5413 -159.3763 -159.2197 79.5668 -41.2681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5379 LenP2D= 18378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00085 0.00173 0.00745 0.01163 0.01280 0.02044 0.02206 0.02278 0.02284 0.03534 0.04180 0.04277 0.04531 0.04750 0.04842 0.05112 0.05247 0.05432 0.05741 0.05803 0.06342 0.07004 0.07331 0.07477 0.07641 0.09487 0.10193 0.10282 0.10461 0.10723 0.10755 0.12525 0.14322 0.15028 0.16003 0.16008 0.16047 0.16071 0.16164 0.17916 0.20260 0.23580 0.23853 0.24952 0.25057 0.25388 0.26849 0.27812 0.28048 0.29522 0.29682 0.30952 0.32275 0.33756 0.33904 0.34087 0.34130 0.34190 0.34294 0.34330 0.34338 0.34341 0.34358 0.34412 0.34444 0.34490 0.34776 0.35049 0.39226 0.40814 0.50872 0.52439 0.91766 0.94045 RFO step: Lambda=-6.77976491D-08. 1 2 3 0.00207476 0.00000387 0.00000000 0.00000307 0.00000083 0.00000083 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.64647 2.80296 2.64674 2.80277 2.36601 2.36575 2.95408 2.92432 2.89007 2.08946 2.94399 2.89215 2.08949 2.94134 2.08272 2.09003 2.96197 2.08361 2.08621 2.08538 2.08746 2.08431 2.08427 2.07663 2.08425 2.07671 2.08423 2.01794 2.01805 1.80172 1.96621 1.92617 1.94171 1.97120 1.85937 1.82738 1.95511 1.92095 1.94948 1.96038 1.85278 1.82121 1.95315 1.90157 1.96455 1.93148 1.89098 1.85561 1.91922 1.91874 1.95733 1.93444 1.87886 1.85155 1.94570 1.91503 1.95056 1.92826 1.87337 2.13320 1.94487 2.20439 2.13154 1.94064 2.21034 1.92321 1.92486 1.82918 1.90319 1.94118 1.94157 1.92472 1.82905 1.92304 1.94194 1.90323 1.94120 0.01961 -3.08346 1.04347 -1.05857 3.13338 0.01556 -3.08917 -1.05075 3.14092 1.05114 0.63407 -1.48169 2.74453 -1.46220 2.70522 0.64825 2.74514 0.62937 -1.42759 -0.67527 -2.80431 1.38820 1.43771 -0.69133 -2.78200 -2.75547 1.39868 -0.69200 -0.79486 2.38717 -2.80843 0.37360 1.31953 -1.78163 -0.34948 -2.47212 1.74540 1.76999 -0.35265 -2.41831 -2.43363 1.72692 -0.33874 -0.82321 2.35729 -2.86698 0.31352 1.27397 -1.82872 0.46008 2.58722 -1.62308 2.58160 -1.57445 0.49844 -1.58281 0.54433 2.61721 -0.06556 -2.18959 2.00890 2.03258 -0.09145 -2.17614 -2.15023 2.00893 -0.07577 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00005 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00020 -0.00001 -0.00023 0.00004 0.00007 0.00008 0.00014 -0.00010 -0.00004 -0.00012 -0.00013 0.00004 -0.00012 -0.00001 0.00001 0.00019 -0.00003 -0.00005 -0.00004 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00008 -0.00019 0.00001 -0.00004 -0.00003 0.00012 0.00011 -0.00004 -0.00039 -0.00001 0.00007 0.00009 0.00026 0.00000 -0.00001 -0.00009 0.00009 0.00004 -0.00003 -0.00011 -0.00002 -0.00012 -0.00007 0.00003 0.00029 0.00003 0.00007 0.00001 -0.00009 -0.00007 0.00004 -0.00002 0.00003 0.00000 -0.00005 -0.00027 0.00032 0.00003 0.00012 0.00008 -0.00014 -0.00010 0.00003 0.00005 0.00010 0.00007 -0.00004 -0.00012 -0.00004 -0.00003 -0.00013 0.00180 0.00188 0.00174 -0.00003 0.00014 0.00036 0.00033 0.00029 0.00062 0.00077 0.00069 0.00075 0.00091 0.00083 0.00063 0.00078 0.00070 -0.00022 -0.00032 -0.00022 -0.00033 -0.00043 -0.00033 -0.00011 -0.00021 -0.00011 -0.00047 -0.00057 -0.00023 -0.00033 -0.00044 -0.00054 -0.00078 -0.00061 -0.00087 -0.00123 -0.00107 -0.00133 -0.00079 -0.00062 -0.00088 -0.00310 -0.00292 -0.00285 -0.00266 -0.00317 -0.00298 -0.00023 -0.00027 -0.00017 -0.00019 -0.00024 -0.00013 -0.00014 -0.00018 -0.00008 0.00061 0.00056 0.00061 0.00047 0.00042 0.00047 0.00081 0.00076 0.00081 0.00002 0.00004 0.00005 0.00002 -0.00001 -0.00003 0.00013 -0.00001 -0.00008 0.00000 -0.00006 -0.00001 -0.00002 0.00009 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00005 -0.00030 -0.00003 0.00012 0.00014 0.00009 -0.00021 -0.00015 0.00008 0.00002 0.00025 0.00001 0.00018 0.00004 -0.00006 -0.00005 -0.00006 -0.00005 0.00003 0.00016 -0.00007 -0.00001 -0.00011 0.00000 0.00004 -0.00009 0.00006 0.00001 -0.00003 0.00002 0.00006 -0.00014 0.00009 0.00007 0.00001 -0.00006 -0.00009 0.00006 -0.00001 0.00003 -0.00005 0.00005 0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00024 -0.00038 0.00195 0.00193 0.00184 -0.00013 -0.00063 0.00018 0.00017 0.00023 0.00069 0.00088 0.00091 0.00072 0.00091 0.00094 0.00082 0.00101 0.00104 0.00037 0.00028 0.00036 0.00005 -0.00003 0.00005 0.00036 0.00027 0.00035 -0.00187 -0.00201 -0.00170 -0.00185 -0.00202 -0.00216 -0.00150 -0.00160 -0.00165 -0.00181 -0.00190 -0.00196 -0.00160 -0.00170 -0.00176 -0.00103 -0.00157 -0.00069 -0.00122 -0.00102 -0.00155 -0.00130 -0.00132 -0.00132 -0.00116 -0.00118 -0.00117 -0.00131 -0.00133 -0.00132 0.00176 0.00184 0.00184 0.00196 0.00204 0.00204 0.00188 0.00197 0.00196 0.00001 -0.00016 0.00004 -0.00020 0.00004 0.00004 0.00020 0.00013 -0.00018 -0.00004 -0.00018 -0.00014 0.00001 -0.00003 0.00000 0.00001 0.00020 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00006 0.00009 -0.00023 -0.00029 -0.00007 0.00010 0.00026 0.00021 -0.00025 -0.00054 0.00007 0.00010 0.00034 0.00027 0.00018 0.00003 -0.00014 0.00004 -0.00003 -0.00008 -0.00008 0.00013 -0.00019 -0.00008 -0.00008 0.00029 0.00007 -0.00002 0.00007 -0.00008 -0.00010 0.00006 0.00003 -0.00011 0.00009 0.00001 -0.00026 0.00026 -0.00006 0.00018 0.00007 -0.00011 -0.00015 0.00008 0.00011 0.00006 0.00004 -0.00004 -0.00009 -0.00007 -0.00027 -0.00051 0.00375 0.00381 0.00358 -0.00016 -0.00049 0.00054 0.00049 0.00052 0.00130 0.00164 0.00159 0.00147 0.00181 0.00177 0.00145 0.00178 0.00174 0.00015 -0.00003 0.00015 -0.00028 -0.00046 -0.00028 0.00024 0.00006 0.00024 -0.00234 -0.00258 -0.00193 -0.00218 -0.00246 -0.00270 -0.00228 -0.00221 -0.00253 -0.00304 -0.00297 -0.00329 -0.00239 -0.00232 -0.00264 -0.00414 -0.00449 -0.00353 -0.00388 -0.00419 -0.00454 -0.00153 -0.00159 -0.00148 -0.00135 -0.00142 -0.00131 -0.00144 -0.00151 -0.00140 0.00237 0.00240 0.00245 0.00244 0.00246 0.00251 0.00270 0.00272 0.00277 2.64647 2.80280 2.64678 2.80257 2.36605 2.36579 2.95428 2.92444 2.88989 2.08942 2.94381 2.89201 2.08950 2.94131 2.08273 2.09004 2.96217 2.08358 2.08618 2.08536 2.08743 2.08434 2.08429 2.07663 2.08428 2.07671 2.08425 2.01800 2.01814 1.80149 1.96593 1.92610 1.94181 1.97146 1.85958 1.82713 1.95457 1.92102 1.94958 1.96072 1.85306 1.82139 1.95318 1.90142 1.96459 1.93145 1.89090 1.85553 1.91935 1.91855 1.95725 1.93436 1.87915 1.85162 1.94568 1.91511 1.95048 1.92816 1.87343 2.13323 1.94476 2.20448 2.13155 1.94038 2.21060 1.92314 1.92505 1.82925 1.90308 1.94103 1.94165 1.92483 1.82911 1.92308 1.94190 1.90313 1.94113 0.01934 -3.08397 1.04721 -1.05477 3.13696 0.01540 -3.08966 -1.05021 3.14141 1.05166 0.63538 -1.48005 2.74612 -1.46073 2.70703 0.65001 2.74658 0.63116 -1.42586 -0.67512 -2.80434 1.38834 1.43744 -0.69179 -2.78228 -2.75522 1.39874 -0.69176 -0.79720 2.38459 -2.81036 0.37142 1.31707 -1.78433 -0.35177 -2.47434 1.74287 1.76695 -0.35562 -2.42160 -2.43602 1.72460 -0.34138 -0.82735 2.35280 -2.87051 0.30964 1.26978 -1.83325 0.45856 2.58563 -1.62456 2.58025 -1.57587 0.49713 -1.58426 0.54281 2.61581 -0.06319 -2.18719 2.01135 2.03502 -0.08899 -2.17363 -2.14753 2.01165 -0.07300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.009439 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.035867e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 10 12 11 13 10 11 6 7 10 14 8 11 15 9 16 17 9 18 19 20 21 22 23 24 25 26 27 1.4004 1.4833 1.4006 1.4832 1.252 1.2519 1.5632 1.5475 1.5294 1.1057 1.5579 1.5305 1.1057 1.5565 1.1021 1.106 1.5674 1.1026 1.104 1.1035 1.1046 1.103 1.103 1.0989 1.1029 1.0989 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 6 6 6 7 7 10 5 5 5 8 8 11 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 1 1 3 2 2 4 1 1 1 22 22 23 2 2 2 25 25 26 1 2 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 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 7 10 14 10 14 14 8 11 15 11 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 5 5 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 115.6192 115.6258 103.2312 112.6557 110.3616 111.2519 112.9413 106.5342 104.701 112.0193 110.0622 111.6972 112.3217 106.1567 104.3479 111.9073 108.9517 112.5607 110.6654 108.3452 106.3186 109.963 109.9355 112.1465 110.8353 107.651 106.0862 111.4802 109.7233 111.759 110.4812 107.3364 122.2232 111.4327 126.3025 122.1282 111.1905 126.643 110.1916 110.2866 104.8043 109.0446 111.2216 111.2438 110.2785 104.797 110.1821 111.2648 109.0468 111.2226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 10 10 10 13 13 11 11 11 7 7 7 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 7 7 14 14 5 5 5 11 11 11 15 15 15 5 5 8 8 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 12 12 12 11 11 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 5 22 23 24 4 6 25 26 27 8 11 15 8 11 15 8 11 15 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 9 18 19 9 18 19 9 18 19 2 4 2 4 2 4 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 1.1237 -176.6694 59.7862 -60.6517 179.5296 0.8916 -176.9965 -60.2033 179.9615 60.226 36.3297 -84.8947 157.2497 -83.778 154.9975 37.142 157.2849 36.0605 -81.7951 -38.6902 -160.6754 79.5379 82.3749 -39.6102 -159.3969 -157.8766 80.1383 -39.6484 -45.5419 136.7748 -160.9112 21.4055 75.6035 -102.0798 -20.0239 -141.6423 100.0042 101.4128 -20.2056 -138.5592 -139.4367 98.945 -19.4086 -47.1666 135.0625 -164.2656 17.9635 72.993 -104.7779 26.3607 148.2369 -92.9956 147.9146 -90.2093 28.5583 -90.6886 31.1875 149.9551 -3.7564 -125.4542 115.1016 116.4582 -5.2396 -124.6837 -123.1991 115.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006416 0.000000 2.310083 4.743345 0.000000 4.737270 2.310084 5.734402 0.000000 2.340134 2.884461 2.408766 3.457767 0.000000 2.866386 2.339042 3.434152 2.407690 1.537976 0.000000 3.684713 4.244343 2.748090 4.140086 1.529403 2.450449 0.000000 4.221698 3.689749 4.101555 2.758852 2.449927 1.530504 2.381483 0.000000 4.342294 4.671344 3.401029 4.086804 2.411616 2.412284 1.520412 1.519047 0.000000 1.363439 3.525723 1.223473 4.677865 1.499988 2.488695 2.486118 3.505110 3.232101 0.000000 3.518183 1.363423 4.674696 1.223550 2.508300 1.498680 3.531862 2.493337 3.667859 3.558396 0.000000 1.431210 4.239740 2.722119 6.094914 3.670426 4.185161 4.848370 5.456155 5.442544 2.363056 4.872032 0.000000 4.246075 1.431214 6.110916 2.722172 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3.2037 2.2407 -2.8830 0.7606 -14.6283 -23.5561 -0.3610 6.2448 -46.8839 1.1214 -0.2899 -1.9695 -0.4837 5.7183 -1829.9253 -1237.6532 -234.1179 43.6672 -6.7725 -24.5534 11.3364 5.4586 -2.7492 -432.2003 -301.8892 -260.0889 0.7915 -11.4652 -4.9329 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 0 172.09389999999996 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.199361 0.000000 2.323526 5.223208 0.000000 5.239341 2.322475 6.036287 0.000000 2.421869 2.848055 2.484725 3.656635 0.000000 2.851828 2.419429 3.670608 2.489297 1.563230 0.000000 3.755445 3.721514 2.899319 3.914225 1.547481 2.438390 0.000000 3.716050 3.777002 3.962600 2.912213 2.471190 1.557893 2.496277 0.000000 4.161646 4.426316 3.478455 3.827973 2.451759 2.501202 1.556490 1.567406 0.000000 1.400450 4.094065 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2.194462 3.235680 1.102598 2.230578 4.269917 2.565323 5.950626 4.906394 4.162738 2.827112 4.229937 3.439515 0.000000 3.563762 4.561955 3.960336 3.775586 3.056506 2.195134 3.272553 1.103974 2.215051 3.298556 3.400367 4.559248 5.824076 4.072869 2.379794 4.025364 3.978103 1.781196 0.000000 5.251476 4.937497 4.483624 3.955316 3.378559 3.300311 2.213227 2.226421 1.103534 4.223321 3.862311 6.389703 5.945561 4.228426 4.262363 2.789040 2.415355 2.393974 2.936865 0.000000 4.170032 5.332282 3.127710 4.847888 2.973328 3.215425 2.191659 2.211024 1.104636 3.138114 4.374993 5.036129 6.616996 4.018922 3.893710 2.406347 3.065223 2.988543 2.347890 1.778901 0.000000 2.132126 6.022660 2.708471 7.320621 4.122919 4.928480 5.221441 5.668497 5.786601 2.729282 6.142027 1.102969 7.393557 4.255622 4.499869 5.098429 6.097803 6.713376 5.411140 6.875695 5.520404 0.000000 2.133305 6.299032 2.707496 7.043834 4.164121 4.593960 5.094791 4.904160 5.157488 2.736998 6.021240 1.102951 7.748886 4.712631 4.104816 5.094850 6.111236 5.927900 4.342174 6.234975 4.697480 1.796372 0.000000 2.059277 5.857400 3.789563 6.946347 4.479151 4.701390 5.787637 5.460459 6.049432 3.319847 5.865306 1.098905 7.178251 4.707453 3.918105 5.982032 6.636533 6.375617 5.015158 7.145098 5.877854 1.817032 1.817258 0.000000 6.292396 2.133110 7.004618 2.701048 4.572024 4.160119 4.894763 5.124254 5.566441 5.996130 2.733735 7.737982 1.102939 4.062978 4.692852 5.758026 4.147389 4.923864 6.081750 5.689555 6.621398 8.068653 8.373675 7.988622 0.000000 5.856050 2.059127 6.914071 3.787906 4.693814 4.476689 5.474582 5.810577 6.361870 5.847747 3.319946 7.168402 1.098946 3.904956 4.676646 6.227535 4.952973 5.861797 6.611171 6.756497 7.298356 7.391384 7.988041 7.267589 1.817510 0.000000 6.043146 2.131889 7.314278 2.711114 4.925767 4.126187 5.659500 5.232257 6.115584 6.144021 2.732415 7.415790 1.102925 4.494006 4.245231 6.617283 5.194446 5.000679 5.971361 6.415181 7.099194 7.887816 8.103498 7.424584 1.796351 1.817040 0.000000 1.1644157 0.5110268 0.4267902 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= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5326 LenP2D= 18178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.64D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.109999465418 -651.205546192969 -0.095546727551 -651.270477286035 -0.064931093066 -650.830375064585 0.440102221450 -651.394015047748 -0.563639983163 -651.428023799421 -0.034008751673 -651.429412364112 -0.001388564691 -651.429459322026 -0.000046957914 -651.429467593775 -0.000008271749 -651.429611798318 -0.000144204543 -651.429611664029 0.000000134289 -651.429612015857 -0.000000351828 -651.429612081726 -0.000000065869 -651.429612091751 -0.000000010024 -651.429612092062 -0.000000000312 -651.429612092160 -0.000000000097 -651.429612092163 -0.000000000004 -651.429612092164 -0.000000000001 -651.429612092 18 6.494612806007e+02 -3.259562914389e+03 1.091353861975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07875399e-01 -1.10115149e+00 -2.96629882e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013192590 -0.008401263 0.000404155 0.011078837 -0.011477545 -0.000734889 0.045937641 0.002715926 -0.007153778 -0.044005523 0.012146008 0.006473512 0.014012151 0.001366769 0.012914601 -0.013209575 0.008640453 -0.006470145 -0.001036479 0.011460779 0.009411639 -0.001007694 0.012527310 -0.008359114 0.007093332 0.007987798 -0.004036604 -0.030637947 0.007390294 0.011394458 0.032405208 0.000507098 -0.010773816 0.012976158 -0.018624252 -0.008245727 -0.017115550 -0.015645040 0.006574867 -0.006407388 -0.006159667 -0.000306728 0.004429450 -0.006537618 -0.000164523 0.005048959 -0.005335032 0.001332638 -0.004166906 0.002182843 0.004947004 -0.006456880 -0.003626090 0.002240562 -0.003506564 0.000726843 -0.005811416 0.000956634 0.006778545 -0.000273775 0.006650042 0.000071891 -0.003204508 0.007593169 0.000345049 0.002089112 0.006769284 0.002027340 -0.003703217 -0.005930743 -0.002581043 0.000172200 -0.006273319 0.003209910 0.003690514 0.005262195 -0.003880655 -0.000225949 -0.007265906 0.002183351 -0.002181072 0.045937641 0.011260813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.449901680999 -651.450014132721 -0.000112451721 -651.450014252236 -0.000000119515 -651.450014329491 -0.000000077255 -651.450014948909 -0.000000619418 -651.450015052349 -0.000000103440 -651.450015053498 -0.000000001148 -651.450015053489 0.000000000009 -651.450015053549 -0.000000000061 -651.450015054 9 6.484050472165e+02 -3.214148380343e+03 1.069336690761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.810495 -18.810282 -18.763329 -18.763125 -10.029260 -10.029016 -9.953577 -9.953387 -9.923596 -9.923473 -9.893518 -9.891619 -9.889194 -1.010887 -1.010061 -0.932087 -0.931989 -0.776364 -0.682387 -0.680721 -0.648297 -0.636238 -0.567564 -0.524345 -0.494207 -0.492954 -0.465355 -0.458323 -0.433936 -0.420623 -0.419386 -0.409737 -0.404930 -0.397966 -0.377371 -0.369984 -0.355875 -0.353121 -0.325357 -0.315605 -0.308548 -0.302076 -0.297913 -0.295442 -0.293668 -0.275698 -0.261142 -0.260455 -0.237198 -0.222425 -0.055122 -0.043128 0.035281 0.038518 0.081737 0.085619 0.099155 0.105768 0.111527 0.117853 0.130458 0.136797 0.147061 0.151346 0.161282 0.164786 0.167912 0.177545 0.179930 0.184616 0.205263 0.206752 0.219753 0.226122 0.233373 0.238265 0.243480 0.253894 0.256638 0.259129 0.264376 0.277409 0.286453 0.287167 0.299470 0.301853 0.332667 0.346957 0.356597 0.363047 0.382073 0.391172 0.417798 0.427467 0.438734 0.443675 0.452394 0.465991 0.474898 0.486853 0.495975 0.509907 0.523007 0.533327 0.556031 0.591726 0.631177 0.654844 0.703601 0.727843 0.735818 0.779411 0.781281 0.823814 0.831519 0.831769 0.837601 0.850235 0.863551 0.903127 0.955484 0.991798 1.009921 1.012987 1.024401 1.035429 1.044773 1.048502 1.061994 1.084569 1.086109 1.111079 1.132712 1.164914 1.182660 1.187734 1.225332 1.305080 1.325381 1.431169 1.493282 1.655375 1.666511 1.716692 1.739475 22.351144 22.476928 22.498631 22.501547 22.543983 22.635534 22.645657 22.678548 22.686818 41.498913 41.500114 41.543623 41.553376 29.116026 29.116083 29.116904 29.116846 15.956538 15.956862 15.958510 15.958550 15.956561 15.956134 15.957626 15.957862 15.958585 2.481810 2.495629 2.824463 2.827374 1.376806 1.562173 1.606176 1.489938 1.585847 1.586200 1.608663 1.714268 1.687467 1.136663 1.223531 1.550842 1.335797 1.335223 1.596598 1.653576 1.782197 1.544734 1.284191 1.428455 1.502729 1.436341 1.849685 1.792708 1.467016 1.595431 1.450332 1.617502 1.211833 2.299764 2.298834 2.427367 2.451275 2.246038 2.309286 1.944870 1.996575 1.231620 1.276937 1.282151 1.142586 1.239472 1.167389 1.255130 1.300032 1.846313 1.877771 1.356715 1.242323 1.138582 1.336024 1.419126 1.582668 1.630985 1.853405 1.499887 1.573832 1.239917 1.783188 1.456521 1.512971 1.480103 1.399147 1.548835 1.562112 1.391183 1.500625 1.751099 1.778333 1.893940 1.598192 1.438369 2.323077 2.377507 1.621759 2.217544 1.829510 2.149077 2.369727 2.039089 1.765591 1.972436 2.214879 2.504477 3.241112 2.206349 1.985499 1.905759 2.100151 2.157219 2.537419 2.556393 2.527979 2.513730 2.638846 2.567302 2.676645 2.740591 2.736083 2.710008 2.868314 2.952941 2.881308 3.049945 2.978416 2.960814 2.723954 2.841832 2.730792 2.530919 2.582720 2.678375 2.631757 2.665650 2.818445 2.846498 2.727572 2.949895 2.962969 2.794584 3.040743 2.976425 2.939372 3.089286 5.057255 5.094155 5.377646 5.324311 57.409444 57.403573 57.392007 57.391022 57.410601 57.403968 57.404434 57.376872 57.378307 105.849529 105.849562 105.840731 105.840812 6.484050472165D+02 PT2833.300S 2017-07-19T04:08:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.214492 -0.214130 -0.208665 -0.211928 -0.228053 -0.199366 -0.474324 -0.489000 -0.460972 0.181689 0.175536 -0.525630 -0.524497 0.275973 0.275278 0.266277 0.211273 0.254685 0.226734 0.231040 0.226565 0.239115 0.236496 0.237562 0.236800 0.237201 0.238833 0.00000 -10.02902 -9.95358 -9.95339 -9.92360 -9.92347 -9.89352 -9.89162 -9.88919 -1.01089 -1.01006 -0.93209 -0.93199 -0.77636 -0.68239 -0.68072 -0.64830 -0.63624 -0.56756 -0.52435 -0.49421 -0.49295 -0.46536 -0.45832 -0.43394 -0.42062 -0.41939 -0.40974 -0.40493 -0.39797 -0.37737 -0.36998 -0.35587 -0.35312 -0.32536 -0.31561 -0.30855 -0.30208 -0.29791 -0.29544 -0.29367 -0.27570 -0.26114 -0.26046 -0.23720 -0.22243 -0.05512 -0.04313 0.03528 0.03852 0.08174 0.08562 0.09916 0.10577 0.11153 0.11785 0.13046 0.13680 0.14706 0.15135 0.16128 0.16479 0.16791 0.17754 0.17993 0.18462 0.20526 0.20675 0.21975 0.22612 0.23337 0.23827 0.24348 0.25389 0.25664 0.25913 0.26438 0.27741 0.28645 0.28717 0.29947 0.30185 0.33267 0.34696 0.35660 0.36305 0.38207 0.39117 0.41780 0.42747 0.43873 0.44367 0.45239 0.46599 0.47490 0.48685 0.49598 0.50991 0.52301 0.53333 0.55603 0.59173 0.63118 0.65484 0.70360 0.72784 0.73582 0.77941 0.78128 0.82381 0.83152 0.83177 0.83760 0.85023 0.86355 0.90313 0.95548 0.99180 1.00992 1.01299 1.02440 1.03543 1.04477 1.04850 1.06199 1.08457 1.08611 1.11108 1.13271 1.16491 1.18266 1.18773 1.22533 1.30508 1.32538 1.43117 1.49328 1.65538 1.66651 1.71669 1.73948 22.35114 22.47693 22.49863 22.50155 22.54398 22.63553 22.64566 22.67855 22.68682 41.49891 41.50011 41.54362 41.55338 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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2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85928 0.95190 0.89288 1.12727 1.11936 1.16633 0.34330 0.31783 0.36434 1.13241 0.85928 0.95179 0.89277 1.08887 1.14548 1.17888 0.30171 0.34413 0.37981 1.13253 0.85915 0.97666 0.85461 1.11621 1.15261 1.10789 0.24821 0.39647 0.38576 1.13253 0.85915 0.97702 0.85301 1.16015 1.12135 1.09520 0.29346 0.35190 0.38677 1.17432 0.81398 0.72509 0.62911 0.84176 0.90972 0.87971 0.04406 0.09919 0.11666 1.17432 0.81397 0.72499 0.63200 0.83069 0.91681 0.88184 0.03397 0.10578 0.10370 1.17430 0.81423 0.72410 0.64080 0.93935 0.82504 0.89245 0.25867 0.06614 0.14180 1.17430 0.81424 0.72245 0.64090 0.93052 0.83361 0.89291 0.21789 0.08455 0.16921 1.17432 0.81429 0.72477 0.61953 0.91535 0.89689 0.83752 0.21198 0.16397 0.08811 1.17469 0.81384 0.80703 0.26890 0.92051 0.75737 0.74172 0.06124 0.10979 0.13460 1.17469 0.81386 0.80737 0.26717 0.92431 0.75879 0.73663 0.06134 0.10752 0.14957 1.17437 0.81432 0.75178 0.67112 0.75848 0.92179 0.94823 0.08733 0.18006 0.19301 1.17437 0.81433 0.75195 0.67013 0.71390 0.96589 0.94858 0.06960 0.19710 0.19235 0.50689 0.19226 0.50672 0.19698 0.51087 0.23309 0.51502 0.26315 0.51024 0.23318 0.51619 0.25426 0.51553 0.26129 0.51533 0.24733 0.50973 0.24778 0.50994 0.24820 0.51309 0.25379 0.50993 0.24823 0.51313 0.25385 0.50981 0.24804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.274896 -0.275129 -0.230099 -0.230542 -0.233589 -0.218074 -0.476874 -0.480575 -0.446725 0.210310 0.198761 -0.500501 -0.498201 0.300852 0.296294 0.256033 0.221824 0.256583 0.229548 0.223183 0.237340 0.242490 0.241858 0.233117 0.241832 0.233027 0.242151 0.00000 -1.03048942e-01 -9.22048724e-01 -4.06648875e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2619 -2.3436 -0.1034 2.3605 -78.8428 -73.1397 -73.7080 1.1604 -11.5311 1.4494 -3.6126 2.0905 1.5221 1.1604 -11.5311 1.4494 -21.2894 -5.6373 1.0329 11.9690 -51.9282 0.5066 -1.0072 -5.3757 -0.7325 7.1733 -2138.8358 -904.1160 -425.6470 100.2031 -30.1358 39.1975 -3.9623 101.1305 -10.7311 -447.7525 -398.7113 -210.3004 7.3852 11.9901 19.6832 0 -651.4500151 7.582E-9 2.341E-5 -2.6858918,1.5542247,1.131667,0.862701,-8.5730921,1.0775726 C01 [X(C9H14O4)] -0.1030489 -0.9220487 -0.0406649 @ -0.000026065 0.000006209 0.000049125 0.000015824 -0.000020967 -0.000012835 -0.000020859 0.000008487 -0.000012077 0.000064027 0.000013209 0.000026711 0.000009157 0.000019765 0.000057107 -0.000004082 0.000012016 -0.000086579 0.000027231 -0.000035283 0.000002110 0.000004142 -0.000017652 0.000074431 -0.000012938 0.000021316 -0.000043645 0.000011008 -0.000041363 -0.000018576 -0.000052220 -0.000018774 -0.000040940 0.000035194 0.000008189 -0.000027311 -0.000022683 0.000023954 0.000014238 -0.000004149 0.000000969 0.000005965 -0.000005302 0.000008334 0.000010705 0.000003677 -0.000003355 0.000001976 0.000006237 0.000003707 0.000005129 0.000007258 0.000028379 -0.000004093 0.000009740 -0.000005823 -0.000001333 -0.000011369 0.000003313 0.000016868 -0.000004605 0.000008894 0.000000047 -0.000017251 -0.000014989 -0.000004354 -0.000004558 -0.000001451 0.000000787 -0.000005831 -0.000001380 -0.000011601 -0.000001663 -0.000003030 0.000005421 -0.000001058 0.000000004 -0.000002482 0.000001139 -0.000002680 -0.000004795 172.09389999999996 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000144294 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1043.inp" -scrdir="/scratch/" chk=000144294-Freq.chk nprocshared=8 mem=21GB #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 000144294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000061 0.132291 0.033325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.248669e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.9566793284 158 368 158 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.199361 0.000000 2.323526 5.223208 0.000000 5.239341 2.322475 6.036286 0.000000 2.421868 2.848055 2.484725 3.656635 0.000000 2.851828 2.419429 3.670608 2.489296 1.563230 0.000000 3.755445 3.721514 2.899319 3.914225 1.547481 2.438389 0.000000 3.716050 3.777001 3.962600 2.912213 2.471189 1.557893 2.496276 0.000000 4.161645 4.426316 3.478455 3.827973 2.451759 2.501202 1.556489 1.567407 0.000000 1.400450 4.094065 1.252039 4.990040 1.529356 2.573793 2.539547 3.208163 3.150073 0.000000 4.103308 1.400593 4.988119 1.251900 2.565144 1.530462 3.179324 2.555837 3.421435 3.881539 0.000000 1.483260 5.633376 2.723754 6.687244 3.792120 4.285577 4.964471 4.942201 5.286575 2.440832 5.573965 0.000000 5.637075 1.483164 6.662925 2.722033 4.275740 3.790945 4.941833 4.986103 5.627625 5.561099 2.440958 7.038996 0.000000 2.772260 2.366420 3.045167 3.838546 1.105693 2.206594 2.225115 3.423176 3.427072 2.126960 2.658745 4.112511 3.701896 0.000000 2.372834 2.741943 3.863422 3.060226 2.202761 1.105709 3.392432 2.226682 3.390394 2.672601 2.122898 3.720752 4.090328 2.694824 0.000000 4.050399 4.612087 2.549398 5.005526 2.209541 3.415277 1.102130 3.424482 2.225681 2.673365 4.233619 5.034110 5.820406 2.726960 4.252395 0.000000 4.578125 3.426921 3.904240 3.562154 2.174769 2.821278 1.105996 3.007684 2.204753 3.460302 2.999579 5.877887 4.400395 2.440377 3.876077 1.790315 0.000000 4.696596 3.946764 5.052466 2.410356 3.354346 2.194463 3.235680 1.102598 2.230579 4.269917 2.565323 5.950627 4.906394 4.162738 2.827113 4.229937 3.439515 0.000000 3.563762 4.561955 3.960336 3.775586 3.056506 2.195135 3.272553 1.103974 2.215051 3.298556 3.400368 4.559248 5.824076 4.072870 2.379794 4.025364 3.978103 1.781197 0.000000 5.251476 4.937496 4.483624 3.955315 3.378559 3.300311 2.213227 2.226421 1.103534 4.223320 3.862311 6.389703 5.945561 4.228426 4.262362 2.789040 2.415355 2.393973 2.936865 0.000000 4.170032 5.332282 3.127710 4.847888 2.973328 3.215425 2.191658 2.211024 1.104636 3.138114 4.374993 5.036130 6.616996 4.018922 3.893710 2.406347 3.065222 2.988543 2.347890 1.778902 0.000000 2.132126 6.022660 2.708471 7.320621 4.122919 4.928480 5.221441 5.668497 5.786601 2.729282 6.142027 1.102969 7.393557 4.255622 4.499869 5.098429 6.097802 6.713376 5.411140 6.875696 5.520404 0.000000 2.133305 6.299033 2.707496 7.043834 4.164121 4.593961 5.094791 4.904160 5.157488 2.736998 6.021241 1.102952 7.748887 4.712631 4.104816 5.094850 6.111236 5.927901 4.342174 6.234975 4.697480 1.796373 0.000000 2.059277 5.857400 3.789562 6.946346 4.479150 4.701390 5.787636 5.460458 6.049432 3.319847 5.865306 1.098904 7.178250 4.707452 3.918104 5.982031 6.636532 6.375617 5.015158 7.145098 5.877854 1.817031 1.817258 0.000000 6.292396 2.133110 7.004618 2.701048 4.572024 4.160118 4.894763 5.124253 5.566441 5.996130 2.733734 7.737981 1.102939 4.062977 4.692851 5.758026 4.147389 4.923863 6.081750 5.689555 6.621398 8.068653 8.373675 7.988621 0.000000 5.856051 2.059127 6.914071 3.787906 4.693814 4.476689 5.474582 5.810577 6.361870 5.847747 3.319946 7.168402 1.098946 3.904956 4.676646 6.227535 4.952973 5.861797 6.611171 6.756496 7.298355 7.391384 7.988042 7.267589 1.817509 0.000000 6.043146 2.131889 7.314278 2.711114 4.925767 4.126187 5.659500 5.232258 6.115584 6.144021 2.732415 7.415789 1.102925 4.494007 4.245231 6.617284 5.194446 5.000679 5.971361 6.415181 7.099194 7.887815 8.103498 7.424584 1.796351 1.817040 0.000000 C9H14O4 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 0 172.09389999999996 AuxInfo=1/0/N:12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1644157 0.5110269 0.4267903 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= 5671 NPrTT= 28756 LenC2= 5326 LenP2D= 18178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.64D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.142305706317 -651.223919986481 -0.081614280164 -651.275161589423 -0.051241602943 -650.853339825890 0.421821763534 -651.422434464212 -0.569094638323 -651.448494561742 -0.026060097530 -651.449950904707 -0.001456342964 -651.450000654307 -0.000049749600 -651.450015718303 -0.000015063996 -651.450020783566 -0.000005065263 -651.449943916868 0.000076866698 -651.449944157134 -0.000000240267 -651.449944022496 0.000000134638 -651.449944192358 -0.000000169862 -651.449944196414 -0.000000004056 -651.449944196559 -0.000000000145 -651.449944196568 -0.000000000009 -651.449944196575 -0.000000000007 -651.449944197 18 6.484053698115e+02 -3.214148983686e+03 1.069336990350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 2818572288 MDV= 2739580676 LenX= 2739580676 LenY= 2739555271 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.18D+02 4.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 8.14D+01 2.81D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 1.15D-01 4.26D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 4.21D-05 6.05D-04. 46 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 2.44D-09 4.23D-06. 4 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 1.42D-13 4.36D-08. 1 vectors produced by pass 6 Test12= 6.43D-15 1.19D-09 XBig12= 1.41D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.624 0.453 104.927 -1.521 0.022 90.676 187.176 -0.456 174.079 12.443 0.346 156.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT868.900S 2017-07-19T04:10:43.000+02:00 -18.81049 -18.81028 -18.76332 -18.76312 -10.02925 -10.02900 -9.95358 -9.95339 -9.92359 -9.92346 -9.89351 -9.89161 -9.88919 -1.01088 -1.01006 -0.93208 -0.93199 -0.77635 -0.68239 -0.68072 -0.64830 -0.63624 -0.56756 -0.52434 -0.49421 -0.49295 -0.46535 -0.45831 -0.43393 -0.42062 -0.41938 -0.40973 -0.40493 -0.39796 -0.37737 -0.36998 -0.35587 -0.35312 -0.32536 -0.31560 -0.30855 -0.30207 -0.29791 -0.29544 -0.29367 -0.27570 -0.26114 -0.26045 -0.23719 -0.22242 -0.05512 -0.04312 0.03528 0.03853 0.08175 0.08565 0.09917 0.10577 0.11153 0.11786 0.13047 0.13680 0.14706 0.15135 0.16129 0.16478 0.16790 0.17754 0.17994 0.18463 0.20530 0.20676 0.21977 0.22613 0.23337 0.23827 0.24349 0.25391 0.25664 0.25913 0.26437 0.27742 0.28646 0.28717 0.29948 0.30186 0.33267 0.34699 0.35668 0.36306 0.38211 0.39121 0.41783 0.42750 0.43875 0.44373 0.45246 0.46606 0.47493 0.48686 0.49598 0.50992 0.52305 0.53338 0.55603 0.59171 0.63122 0.65485 0.70362 0.72784 0.73582 0.77943 0.78129 0.82383 0.83155 0.83181 0.83763 0.85025 0.86357 0.90313 0.95549 0.99182 1.00993 1.01298 1.02443 1.03543 1.04477 1.04851 1.06199 1.08457 1.08612 1.11109 1.13272 1.16492 1.18266 1.18774 1.22535 1.30509 1.32540 1.43119 1.49329 1.65541 1.66653 1.71671 1.73949 22.35115 22.47694 22.49863 22.50154 22.54399 22.63554 22.64567 22.67856 22.68683 41.49892 41.50012 41.54363 41.55338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.274907 -0.275190 -0.230161 -0.230671 -0.233476 -0.218067 -0.476926 -0.480570 -0.446638 0.210382 0.198976 -0.500535 -0.498224 0.300812 0.296293 0.256051 0.221809 0.256584 0.229530 0.223161 0.237313 0.242489 0.241858 0.233118 0.241809 0.233035 0.242148 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.274907 -0.275190 -0.230161 -0.230671 0.067335 0.078226 0.000933 0.005544 0.013836 0.210382 0.198976 0.216929 0.218768 0.00000 1.98097523e-03 -9.28055871e-01 -3.35242609e-02 1.20623522e+02 4.52516551e-01 1.04926535e+02 -1.52098753e+00 2.20228462e-02 9.06756334e+01 -11.3781 -10.2347 -4.4462 -0.0006 -0.0003 0.0007 10.4082 23.6442 30.6873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2331 22.9771 30.4661 77.4692 92.1924 98.0163 103.0858 140.3446 175.0924 180.5404 231.9360 282.2189 316.1986 328.2348 402.5932 418.0200 544.1930 592.1790 612.5843 661.8408 725.0371 764.8117 779.9368 808.9110 833.6187 881.4429 901.4373 908.5905 931.8422 962.9006 987.8571 1070.9230 1072.3057 1083.2098 1112.2819 1113.0542 1123.7449 1125.2918 1146.3030 1148.4797 1165.4593 1180.8572 1212.9998 1228.5744 1246.7767 1276.6185 1295.5187 1311.8525 1317.7535 1331.5253 1421.1786 1421.8698 1451.6182 1452.2820 1461.2983 1464.1009 1464.3040 1471.3785 1486.5640 1635.1331 1636.0558 3004.4131 3004.7371 3007.7494 3010.3101 3021.8521 3029.9505 3037.1132 3065.0570 3087.4176 3096.0317 3106.1551 3106.6309 3148.7816 3148.9354 3.1300 5.8836 4.5759 2.4771 1.1220 1.1974 2.4032 3.6983 3.6242 3.6450 3.0346 4.2180 4.2795 3.5874 6.1507 4.6040 5.0814 5.7745 2.7650 4.3676 4.0377 2.2336 3.2815 3.9097 2.4281 4.1467 2.6260 2.4708 2.7114 4.0746 2.9457 1.8610 2.2422 1.8691 1.2697 1.2711 1.9319 2.5253 1.4271 1.4420 3.4408 1.6455 1.4293 1.2080 1.2935 1.3256 1.3288 1.5064 1.4899 1.6276 1.1763 1.1782 1.0504 1.0501 1.0838 1.0509 1.0508 1.0803 1.0966 9.7274 9.8204 1.0297 1.0295 1.0611 1.0647 1.0686 1.0798 1.0802 1.1016 1.1012 1.1036 1.1045 1.1045 1.1049 1.1049 0.0001 0.0018 0.0025 0.0088 0.0056 0.0068 0.0150 0.0429 0.0655 0.0700 0.0962 0.1979 0.2521 0.2277 0.5874 0.4740 0.8866 1.1931 0.6113 1.1272 1.2506 0.7698 1.1761 1.5073 0.9942 1.8982 1.2572 1.2018 1.3872 2.2259 1.6937 1.2575 1.5190 1.2922 0.9255 0.9278 1.4374 1.8841 1.1049 1.1206 2.7536 1.3519 1.2390 1.0743 1.1847 1.2728 1.3140 1.5274 1.5244 1.7001 1.3998 1.4035 1.3040 1.3050 1.3636 1.3272 1.3275 1.3780 1.4278 15.3233 15.4873 5.4760 5.4765 5.6558 5.6846 5.7491 5.8405 5.8707 6.0977 6.1843 6.2328 6.2787 6.2806 6.4546 6.4549 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