Gaussian 09 GINC-KIMIK2153 CBGUSER 000110726 EM64L-G09RevD.01 9-Aug-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 116.0737 0 1 AuxInfo=1/0/N:5,8,9,3,4,7,6,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3s7;s4s6;s3;s4;s5;s5;s6;s7;s8;s9;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6605.inp" -scrdir="/scratch/" chk=000110726.chk nprocshared=12 mem=21GB #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 000110726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 6 20 7 21 5 6 8 10 5 7 9 11 12 13 9 14 8 15 16 18 17 19 1.4206 0.9725 1.4208 0.971 1.5307 1.5409 1.5392 1.0922 1.5307 1.5409 1.5391 1.0922 1.094 1.0953 1.5385 1.0948 1.5384 1.0941 1.0959 1.095 1.0949 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 1 1 1 3 3 9 2 2 2 4 4 8 3 3 3 7 7 16 4 4 4 6 6 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 20 20 20 21 21 21 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 1 1 1 3 3 3 14 14 14 2 2 2 4 4 4 15 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 3 9 14 4 8 15 4 12 13 4 12 13 4 12 13 1 9 14 1 9 14 1 9 14 7 16 18 7 16 18 7 16 18 3 12 13 3 12 13 3 12 13 2 8 15 2 8 15 2 8 15 6 17 19 6 17 19 6 17 19 4 17 19 4 17 19 4 17 19 3 16 18 3 16 18 3 16 18 176.1014 63.0653 -60.1696 58.1665 -54.8756 -177.7849 -55.5941 -173.9067 61.2678 56.8474 -61.4653 173.7092 -179.3645 62.3229 -62.5026 -82.895 34.216 155.7197 170.2808 -72.6082 48.8955 41.0648 158.1758 -80.3205 -37.33 82.4323 -156.9402 69.7993 -170.4384 -49.8108 -161.1306 -41.3684 79.2592 -55.5991 61.9098 -172.6877 56.8449 174.3538 -60.2438 -179.4125 -61.9037 63.4988 -82.8954 34.2218 155.7423 170.2779 -72.605 48.9155 41.0716 158.1888 -80.2907 -37.3317 -157.0527 82.206 69.7932 -49.9278 -170.6691 -161.1034 79.1757 -41.5657 119.6164 -120.8001 0.7495 1.8616 121.4451 -117.0053 -119.5916 -0.0081 121.5415 119.6067 0.5257 -120.9449 1.8568 -117.2242 121.3052 -119.9721 120.9468 -0.5238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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= 3081 NPrTT= 15450 LenC2= 3032 LenP2D= 11347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.55D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00707 0.00724 0.01418 0.01652 0.02116 0.02674 0.02795 0.03359 0.04127 0.04380 0.04482 0.04982 0.05148 0.05287 0.05418 0.05546 0.05674 0.05923 0.05980 0.06240 0.06775 0.06877 0.06887 0.07744 0.08195 0.08257 0.09242 0.10407 0.11153 0.12618 0.13463 0.16091 0.16238 0.17327 0.23986 0.24657 0.25621 0.25770 0.26322 0.28547 0.28782 0.29891 0.33877 0.34154 0.34208 0.34269 0.34309 0.34364 0.34434 0.34556 0.34720 0.34918 0.39598 0.42505 0.52530 0.53154 RFO step: Lambda=-2.83747268D-07. 1 2 3 0.00114296 0.00000345 0.00000000 0.00000364 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.78753 1.87218 2.78481 1.87350 2.94086 2.92626 2.94458 2.07927 2.94548 2.94273 2.94888 2.08066 2.09167 2.08292 2.97158 2.09693 2.97103 2.08284 2.08872 2.08787 2.08917 2.08911 1.90009 1.89552 1.76684 1.78332 2.04438 1.87898 1.95977 2.00587 1.77893 1.76907 2.05036 1.87706 1.96820 1.99573 1.64606 1.97892 1.96177 1.99064 1.98082 1.89787 1.87342 1.96920 1.91501 1.79480 1.94922 1.95804 1.97370 1.97702 1.79656 1.78911 1.95735 1.97706 1.81275 1.94171 1.96396 1.91185 1.96442 1.86995 1.80770 1.95884 1.91860 1.97301 1.91321 1.89132 3.09181 1.12699 -1.07011 1.00665 -1.01933 3.12239 -0.99675 -3.06587 1.05596 0.94148 -1.12764 2.99419 -3.13353 1.08054 -1.08082 -1.42212 0.65844 2.76139 2.99720 -1.20543 0.89752 0.77224 2.85279 -1.32745 -0.57058 1.48456 -2.70002 1.28174 -2.94631 -0.84770 -2.80351 -0.74838 1.35023 -0.97703 1.08253 -3.01401 0.95855 3.01810 -1.07844 -3.13702 -1.07747 1.10918 -1.48811 0.64664 2.77290 2.94264 -1.20579 0.92047 0.72627 2.86103 -1.29590 -0.57701 -2.71083 1.46609 1.28236 -0.85147 -2.95773 -2.80067 1.34869 -0.75757 1.96466 -2.19417 -0.08222 -0.04790 2.07646 -2.09478 -2.14477 -0.02042 2.09154 2.08662 0.01089 -2.06744 -0.04588 -2.12161 2.08325 -2.15864 2.04882 -0.02951 -0.00010 -0.00005 -0.00014 -0.00005 0.00009 -0.00004 0.00003 0.00001 0.00008 0.00002 0.00001 0.00003 0.00003 0.00003 0.00001 0.00006 0.00006 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00005 -0.00006 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00027 -0.00023 0.00021 -0.00032 0.00007 -0.00009 0.00018 -0.00002 0.00003 0.00009 0.00021 -0.00006 -0.00004 -0.00003 -0.00023 -0.00006 -0.00007 -0.00018 -0.00029 0.00011 0.00018 -0.00030 0.00007 -0.00021 0.00010 0.00003 -0.00056 -0.00007 0.00026 0.00022 -0.00003 0.00004 -0.00059 0.00013 0.00028 0.00016 -0.00012 0.00002 0.00012 0.00029 -0.00006 -0.00022 0.00008 0.00013 -0.00017 0.00006 -0.00008 -0.00001 -0.00026 0.00006 0.00007 -0.00004 0.00024 -0.00006 -0.00002 0.00008 -0.00053 0.00020 0.00017 0.00011 -0.00005 -0.00041 0.00026 -0.00008 0.00046 -0.00014 0.00123 0.00104 0.00109 -0.00261 -0.00241 -0.00241 0.00004 -0.00023 -0.00005 0.00001 -0.00026 -0.00008 -0.00004 -0.00031 -0.00013 -0.00021 0.00000 -0.00001 -0.00027 -0.00005 -0.00006 -0.00069 -0.00047 -0.00048 0.00015 0.00041 0.00025 0.00025 0.00051 0.00034 0.00070 0.00096 0.00080 -0.00020 -0.00015 -0.00026 -0.00005 0.00000 -0.00011 -0.00018 -0.00013 -0.00024 0.00043 0.00033 0.00036 0.00035 0.00026 0.00028 -0.00015 -0.00025 -0.00023 -0.00005 0.00030 0.00057 -0.00003 0.00032 0.00060 0.00056 0.00091 0.00119 0.00022 -0.00035 -0.00026 0.00003 -0.00054 -0.00045 0.00009 -0.00049 -0.00039 -0.00060 -0.00077 -0.00116 -0.00028 -0.00046 -0.00084 -0.00052 -0.00069 -0.00108 -0.00015 0.00003 -0.00016 0.00008 0.00026 -0.00027 0.00010 0.00003 0.00022 -0.00012 -0.00003 0.00011 0.00009 0.00009 0.00000 0.00014 0.00012 0.00006 0.00006 0.00000 -0.00003 0.00012 -0.00013 0.00020 -0.00005 -0.00010 0.00015 -0.00010 0.00010 -0.00004 -0.00024 -0.00032 0.00009 0.00021 0.00011 0.00009 0.00015 -0.00002 0.00008 0.00013 -0.00027 -0.00005 -0.00008 -0.00014 0.00020 -0.00003 0.00013 -0.00009 0.00018 -0.00023 0.00018 0.00009 -0.00003 -0.00020 0.00008 0.00002 -0.00003 -0.00015 -0.00019 0.00025 0.00028 0.00003 -0.00006 -0.00014 -0.00005 -0.00006 0.00195 0.00210 0.00217 -0.00454 -0.00462 -0.00437 -0.00005 -0.00027 -0.00025 -0.00020 -0.00042 -0.00040 -0.00023 -0.00045 -0.00043 0.00014 -0.00007 -0.00013 0.00030 0.00009 0.00003 0.00035 0.00014 0.00008 0.00052 0.00040 0.00072 0.00040 0.00028 0.00059 0.00043 0.00031 0.00063 -0.00017 -0.00007 -0.00026 -0.00011 -0.00001 -0.00020 -0.00019 -0.00009 -0.00028 0.00055 0.00042 0.00022 0.00092 0.00080 0.00059 0.00056 0.00043 0.00023 0.00004 0.00002 0.00011 -0.00028 -0.00030 -0.00021 0.00011 0.00008 0.00017 -0.00015 -0.00001 -0.00021 0.00002 0.00016 -0.00003 -0.00007 0.00007 -0.00012 -0.00042 -0.00041 -0.00051 -0.00058 -0.00057 -0.00067 -0.00049 -0.00048 -0.00058 0.00012 -0.00020 0.00004 -0.00024 0.00032 -0.00036 0.00028 0.00001 0.00025 -0.00003 0.00018 0.00005 0.00005 0.00006 -0.00023 0.00007 0.00005 -0.00012 -0.00023 0.00011 0.00015 -0.00018 -0.00006 -0.00001 0.00004 -0.00007 -0.00041 -0.00016 0.00037 0.00018 -0.00026 -0.00027 -0.00051 0.00035 0.00039 0.00025 0.00003 0.00000 0.00020 0.00041 -0.00032 -0.00027 0.00000 -0.00001 0.00003 0.00004 0.00005 -0.00010 -0.00008 -0.00017 0.00025 0.00005 0.00021 -0.00026 0.00006 0.00009 -0.00056 0.00005 -0.00001 0.00037 0.00023 -0.00038 0.00020 -0.00022 0.00042 -0.00020 0.00319 0.00315 0.00327 -0.00715 -0.00704 -0.00678 -0.00001 -0.00050 -0.00030 -0.00019 -0.00068 -0.00048 -0.00027 -0.00076 -0.00056 -0.00007 -0.00007 -0.00014 0.00003 0.00004 -0.00003 -0.00034 -0.00034 -0.00041 0.00068 0.00082 0.00096 0.00065 0.00078 0.00093 0.00113 0.00127 0.00142 -0.00037 -0.00022 -0.00052 -0.00017 -0.00002 -0.00031 -0.00037 -0.00022 -0.00051 0.00098 0.00076 0.00058 0.00127 0.00105 0.00087 0.00040 0.00018 0.00000 -0.00001 0.00031 0.00068 -0.00030 0.00002 0.00039 0.00067 0.00099 0.00136 0.00007 -0.00036 -0.00047 0.00006 -0.00038 -0.00048 0.00002 -0.00041 -0.00052 -0.00102 -0.00118 -0.00167 -0.00086 -0.00102 -0.00151 -0.00101 -0.00117 -0.00166 2.78765 1.87199 2.78485 1.87326 2.94118 2.92590 2.94486 2.07928 2.94572 2.94270 2.94906 2.08071 2.09172 2.08298 2.97135 2.09700 2.97108 2.08272 2.08849 2.08798 2.08932 2.08893 1.90002 1.89551 1.76688 1.78325 2.04397 1.87882 1.96014 2.00606 1.77867 1.76880 2.04985 1.87741 1.96860 1.99598 1.64609 1.97892 1.96197 1.99105 1.98050 1.89761 1.87342 1.96919 1.91504 1.79484 1.94927 1.95794 1.97361 1.97685 1.79681 1.78916 1.95756 1.97680 1.81280 1.94180 1.96340 1.91190 1.96441 1.87032 1.80793 1.95846 1.91880 1.97280 1.91363 1.89112 3.09499 1.13014 -1.06685 0.99950 -1.02637 3.11561 -0.99676 -3.06637 1.05566 0.94129 -1.12832 2.99371 -3.13380 1.07978 -1.08138 -1.42219 0.65837 2.76125 2.99723 -1.20539 0.89748 0.77189 2.85245 -1.32786 -0.56990 1.48537 -2.69905 1.28238 -2.94553 -0.84677 -2.80238 -0.74710 1.35166 -0.97740 1.08230 -3.01453 0.95838 3.01808 -1.07875 -3.13739 -1.07769 1.10867 -1.48713 0.64740 2.77348 2.94391 -1.20474 0.92134 0.72668 2.86121 -1.29589 -0.57702 -2.71052 1.46678 1.28205 -0.85144 -2.95733 -2.80000 1.34969 -0.75620 1.96473 -2.19453 -0.08269 -0.04784 2.07608 -2.09526 -2.14475 -0.02083 2.09102 2.08560 0.00971 -2.06911 -0.04674 -2.12263 2.08174 -2.15965 2.04765 -0.03117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000025 0.008313 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.741392e-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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 6 20 7 21 5 6 8 10 5 7 9 11 12 13 9 14 8 15 16 18 17 19 1.4751 0.9907 1.4737 0.9914 1.5562 1.5485 1.5582 1.1003 1.5587 1.5572 1.5605 1.101 1.1069 1.1022 1.5725 1.1096 1.5722 1.1022 1.1053 1.1049 1.1055 1.1055 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 1 1 1 3 3 9 2 2 2 4 4 8 3 3 3 7 7 16 4 4 4 6 6 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 21 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 3 9 14 9 14 14 4 8 15 8 15 15 7 16 18 16 18 18 6 17 19 17 19 19 108.8669 108.6053 101.2325 102.1766 117.1346 107.6577 112.2866 114.9282 101.9252 101.3602 117.4769 107.5477 112.7698 114.3469 94.3121 113.3838 112.4011 114.0553 113.4926 108.7401 107.3391 112.827 109.7221 102.8347 111.682 112.1876 113.0846 113.275 102.9352 102.5084 112.1477 113.2774 103.8627 111.2518 112.5267 109.5407 112.5532 107.1405 103.5738 112.2331 109.9277 113.0453 109.6189 108.3645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 20 20 20 21 21 21 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 1 1 1 3 3 3 14 14 14 2 2 2 4 4 4 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 3 9 14 4 8 15 4 12 13 4 12 13 4 12 13 1 9 14 1 9 14 1 9 14 7 16 18 7 16 18 7 16 18 3 12 13 3 12 13 3 12 13 2 8 15 2 8 15 2 8 15 6 17 19 6 17 19 6 17 19 4 17 19 4 17 19 4 17 19 3 16 18 3 16 18 3 16 177.1475 64.5717 -61.313 57.6767 -58.4036 178.8999 -57.1096 -175.6617 60.5018 53.943 -64.6091 171.5543 -179.5378 61.9101 -61.9264 -81.4812 37.7257 158.2158 171.7269 -69.0661 51.424 44.2458 163.4528 -76.0571 -32.6918 85.0589 -154.6996 73.4381 -168.8112 -48.5697 -160.6295 -42.8787 77.3627 -55.9794 62.0242 -172.69 54.9207 172.9243 -61.7899 -179.7379 -61.7342 63.5515 -85.2626 37.05 158.8757 168.6008 -69.0866 52.739 41.6124 163.925 -74.2493 -33.0603 -155.3192 84.001 73.4736 -48.7854 -169.4652 -160.4666 77.2745 -43.4053 112.5668 -125.7166 -4.7107 -2.7445 118.9721 -120.022 -122.8863 -1.1697 119.8362 119.5544 0.6241 -118.4553 -2.6289 -121.5593 119.3613 -123.6811 117.3885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:5,8,9,3,4,7,6,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3s7;s4s6;s3;s4;s5;s5;s6;s7;s8;s9;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463044 0.000000 2.434813 3.402541 0.000000 3.402502 2.434767 2.229122 0.000000 3.012880 3.012702 1.530739 1.530745 0.000000 1.420640 4.234216 1.540861 2.404425 2.387201 0.000000 4.234120 1.420766 2.404366 1.540853 2.387092 2.919135 0.000000 3.761754 2.419430 1.539192 2.412309 2.378354 2.506157 1.538386 0.000000 2.419350 3.761708 2.412309 1.539087 2.378344 1.538518 2.506112 2.961529 0.000000 2.635113 4.221417 1.092193 3.265987 2.217816 2.223477 3.390265 2.225154 3.387290 0.000000 4.220907 2.635730 3.265943 1.092197 2.217702 3.390053 2.223993 3.387583 2.224645 4.249993 0.000000 4.020247 2.767169 2.205596 2.217287 1.093980 3.392520 2.672805 2.645264 3.391189 2.627322 2.638760 0.000000 2.745250 4.025826 2.206114 2.202819 1.095283 2.653614 3.390601 3.385813 2.630695 2.628520 2.630351 1.782398 0.000000 2.049795 4.648084 2.205035 3.171048 3.348831 1.094797 3.266186 2.692441 2.203873 2.732494 4.173602 4.269276 3.733231 0.000000 4.651829 2.046636 3.171820 2.209094 3.350690 3.269644 1.094054 2.201277 2.698312 4.173735 2.737392 3.752186 4.267583 3.330200 0.000000 4.583315 2.445997 2.185359 3.156168 2.810559 3.467156 2.196885 1.095890 3.964221 2.486684 3.997306 2.647310 3.834768 3.684811 2.950250 0.000000 3.174293 3.972866 3.184063 2.191150 3.339031 2.193118 2.683469 3.323704 1.094916 4.181527 2.713277 4.268435 3.709335 2.362478 2.411483 4.385205 0.000000 3.970804 3.174859 2.190211 3.182670 3.338181 2.681245 2.192403 1.095045 3.321464 2.713208 4.180545 3.722796 4.258292 2.402323 2.358400 1.775057 3.410881 0.000000 2.443348 4.582272 3.153284 2.183741 2.806919 2.195285 3.466492 3.962655 1.095952 3.993584 2.484954 3.831723 2.628031 2.954194 3.691885 4.906602 1.776218 4.382202 0.000000 0.972495 6.050633 3.268912 3.873279 3.779427 1.946655 4.749148 4.444631 2.589647 3.567769 4.592785 4.837393 3.470997 2.283743 4.987207 5.359830 3.110275 4.525204 2.399583 0.000000 5.443322 0.971002 3.273171 2.593570 2.677504 4.360558 1.966783 2.550306 4.041820 3.932481 2.785060 2.111339 3.649199 4.919460 2.856803 2.308436 4.481136 3.496557 4.766733 6.138555 0.000000 3.5861028 1.2696045 1.1896926 -9.89455 -9.88999 -9.88863 -9.88763 -0.94633 -0.94074 -0.80157 -0.67461 -0.65120 -0.63793 -0.55749 -0.50898 -0.49537 -0.47572 -0.45937 -0.43870 -0.42831 -0.36452 -0.36111 -0.35818 -0.34327 -0.32158 -0.30758 -0.30420 -0.29739 -0.28441 -0.26302 -0.25600 -0.21680 -0.20290 0.04520 0.05304 0.07734 0.10370 0.10657 0.11656 0.13020 0.13230 0.13851 0.15187 0.16918 0.17351 0.17993 0.18973 0.19332 0.20411 0.21752 0.23636 0.24215 0.26185 0.27676 0.29143 0.29771 0.31216 0.31507 0.35818 0.36606 0.37227 0.41160 0.41861 0.42666 0.43834 0.45141 0.45944 0.46692 0.47862 0.49035 0.49548 0.51294 0.52228 0.54558 0.57839 0.62239 0.65793 0.72817 0.77183 0.81101 0.82646 0.90173 0.90555 0.93678 0.95217 0.99477 0.99734 1.03443 1.04063 1.07456 1.08246 1.11156 1.13398 1.16625 1.19499 1.21102 1.23494 1.26440 1.36301 1.42458 1.45368 1.76236 1.82484 22.44211 22.56317 22.59600 22.61737 22.66426 22.68795 22.68881 41.54313 41.57766 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 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 -18.75340 -18.74710 -9.94363 -9.94032 -9.89687 -9.89455 -9.88999 -9.88863 -9.88763 -0.94633 -0.94074 -0.80157 -0.67461 -0.65120 -0.63793 -0.55749 -0.50898 -0.49537 -0.47572 -0.45937 -0.43870 -0.42831 -0.36452 -0.36111 -0.35818 -0.34327 -0.32158 -0.30758 -0.30420 -0.29739 -0.28441 -0.26302 -0.25600 -0.21680 -0.20290 0.04520 0.05304 0.07734 0.10370 0.10657 0.11656 0.13020 0.13230 0.13851 0.15187 0.16918 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0.71281 0.30506 0.75218 -0.36239 0.56452 0.73700 -0.23540 -0.21815 -0.03245 0.27232 0.34447 0.17050 -0.41802 0.22959 0.04520 -0.19100 -0.27911 -0.36023 -0.00245 0.00058 0.01130 0.03949 -0.00908 -0.03116 -0.00012 0.01443 0.00226 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13227 0.85949 0.94193 0.90172 1.01583 1.25268 1.20217 0.24858 0.44393 0.42654 1.13225 0.85952 0.94109 0.89448 1.10142 1.32111 1.05287 0.37138 0.50289 0.25042 1.17431 0.81407 0.72819 0.55696 0.87331 0.90559 0.85376 0.01954 0.17987 0.04021 1.17432 0.81406 0.72795 0.56235 0.87573 0.90284 0.85366 0.05639 0.17946 0.04648 1.17426 0.81415 0.72320 0.62798 0.91321 0.87035 0.89704 0.29555 0.11745 0.11134 1.17440 0.81409 0.74440 0.54750 0.76184 0.90112 0.90342 0.02477 0.09348 0.16640 1.17441 0.81409 0.74466 0.53013 0.75760 0.89661 0.91093 0.04111 0.07362 0.15645 1.17426 0.81416 0.72502 0.62311 0.88560 0.88221 0.91567 0.17058 0.12703 0.24742 1.17426 0.81416 0.72481 0.62137 0.88993 0.87957 0.91497 0.17087 0.11857 0.21388 0.52050 0.21207 0.52121 0.20628 0.52186 0.26376 0.51557 0.22071 0.52740 0.26328 0.52540 0.23039 0.51584 0.22729 0.51937 0.27197 0.51903 0.26200 0.51462 0.24742 0.49908 0.16585 0.49917 0.17525 -1.3637 0.4095 -0.5625 1.5309 -63.7330 -53.6060 -51.2428 -6.4529 7.3654 -1.0262 -7.5391 2.5880 4.9511 -6.4529 7.3654 -1.0262 -35.9496 -0.6476 -1.4834 -0.8366 7.5369 -2.2905 4.9020 -0.2834 1.6339 -1.8772 -912.2534 -299.3554 -224.3938 -56.1518 64.5177 7.0417 0.8122 -3.6174 0.1259 -189.5661 -161.9807 -87.8013 -9.1563 -2.1632 2.4803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:5,8,9,3,4,7,6,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3s7;s4s6;s3;s4;s5;s5;s6;s7;s8;s9;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.618618 0.000000 2.436249 3.539988 0.000000 3.469494 2.529063 2.283882 0.000000 2.987604 3.139974 1.556235 1.558679 0.000000 1.475098 4.380997 1.548512 2.461638 2.399706 0.000000 4.335095 1.473655 2.464499 1.557226 2.420233 3.000880 0.000000 3.792170 2.544502 1.558206 2.440755 2.423393 2.507928 1.572203 0.000000 2.539373 3.846394 2.439765 1.560479 2.413044 1.572495 2.515026 2.923651 0.000000 2.598329 4.373202 1.100304 3.339180 2.279137 2.213793 3.457273 2.254758 3.426312 0.000000 4.295578 2.714786 3.341058 1.101038 2.285915 3.451639 2.228096 3.432436 2.250339 4.354413 0.000000 3.990750 2.894056 2.239271 2.249693 1.106866 3.419562 2.708269 2.725252 3.435244 2.700186 2.716677 0.000000 2.670871 4.161543 2.223551 2.239224 1.102235 2.647649 3.432240 3.426653 2.686154 2.683125 2.716038 1.795551 0.000000 2.124137 4.820647 2.213339 3.257047 3.381011 1.109646 3.386111 2.696085 2.240971 2.690370 4.259756 4.317333 3.741820 0.000000 4.827554 2.028217 3.268376 2.221240 3.396856 3.405610 1.102193 2.248611 2.717731 4.273663 2.695334 3.793669 4.322225 3.527109 0.000000 4.614279 2.543459 2.213197 3.201319 2.887237 3.481173 2.203631 1.105302 3.952759 2.533640 4.070555 2.765303 3.916356 3.683465 2.955129 0.000000 3.337946 4.037787 3.212704 2.227745 3.383683 2.248561 2.691405 3.265235 1.105541 4.209030 2.742130 4.321261 3.776226 2.424427 2.424798 4.340118 0.000000 4.032005 3.292029 2.228864 3.212079 3.390825 2.689659 2.241647 1.104853 3.264594 2.751510 4.210937 3.812137 4.302413 2.403199 2.431724 1.778258 3.315222 0.000000 2.537880 4.676782 3.189142 2.198457 2.849612 2.205058 3.480163 3.945070 1.105510 4.050703 2.507857 3.887243 2.696214 2.964326 3.701924 4.924934 1.792903 4.339045 0.000000 0.990717 6.265670 3.305409 3.988096 3.789856 2.025484 4.912404 4.517155 2.756653 3.548884 4.708587 4.845426 3.416597 2.395501 5.235668 5.429849 3.349121 4.622469 2.515263 0.000000 5.595088 0.991411 3.433790 2.694097 2.822622 4.521899 2.021586 2.713056 4.150776 4.119165 2.876410 2.255163 3.799886 5.103230 2.864123 2.466725 4.571903 3.654296 4.888246 6.341647 0.000000 3.4971190 1.2087024 1.1384758 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= 113 113 113 113 113 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 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= 3081 NPrTT= 15450 LenC2= 3030 LenP2D= 11281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.90D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.592573601728 -423.639244073295 -0.046670471566 -423.810016444945 -0.170772371650 -423.811416053162 -0.001399608217 -423.814106545732 -0.002690492570 -423.814130772983 -0.000024227252 -423.814136447859 -0.000005674876 -423.814568563746 -0.000432115887 -423.814568814480 -0.000000250734 -423.814568801905 0.000000012575 -423.814568866224 -0.000000064320 -423.814568866533 -0.000000000309 -423.814568866569 -0.000000000036 -423.814568866580 -0.000000000011 -423.814568867 14 4.224604278957e+02 -1.993807605482e+03 6.457657830077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22533858. IVT= 59632 IEndB= 59632 NGot= 2818572288 MDV= 2797025367 LenX= 2797025367 LenY= 2797011930 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.36517347e-01 1.61099038e-01 -2.21299079e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022417736 -0.014826172 0.023722494 0.037172924 0.012170814 -0.009936814 -0.008262240 -0.014665122 0.006808972 -0.000528937 0.017624421 0.003332448 -0.004827037 0.002258426 0.005330697 0.009186042 -0.002656567 -0.004197235 -0.008172314 0.000850410 0.002033916 -0.017145695 -0.006560296 -0.010970027 0.013857170 0.006451118 -0.010468655 -0.005761852 -0.005480684 -0.001949277 0.005558904 0.005961950 -0.002536915 0.004756712 -0.002872715 0.005961013 -0.003140173 0.000631020 0.003301068 0.004819902 -0.005259500 -0.010336634 0.005856484 0.004075547 -0.002746298 0.004497033 -0.002144101 0.001003451 0.002061216 0.005242875 -0.006303859 -0.000246621 -0.005404442 -0.005278204 -0.004272493 0.001505175 0.003423054 -0.012775536 0.008867197 -0.005203241 -0.000215754 -0.005769354 0.015010047 0.037172924 0.009563090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.826942621556 -423.826954955621 -0.000012334064 -423.826954863454 0.000000092167 -423.826955099360 -0.000000235906 -423.826955105212 -0.000000005852 -423.826955105711 -0.000000000499 -423.826955105721 -0.000000000010 -423.826955105727 -0.000000000006 -423.826955106 8 4.217504425137e+02 -1.974350919150e+03 6.365480371815e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22532730. IVT= 59632 IEndB= 59632 NGot= 2818572288 MDV= 2797025367 LenX= 2797025367 LenY= 2797011930 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= 6555 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 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 -18.757335 -18.751693 -9.949988 -9.945015 -9.902622 -9.902500 -9.898404 -9.895032 -9.893210 -0.924920 -0.919622 -0.790060 -0.666120 -0.650461 -0.630424 -0.551164 -0.504411 -0.489525 -0.467620 -0.451107 -0.430060 -0.417938 -0.358578 -0.354205 -0.349253 -0.337472 -0.315293 -0.310427 -0.300397 -0.292559 -0.285436 -0.266557 -0.260020 -0.219123 -0.206661 0.040381 0.045204 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13236 0.85942 0.94555 0.91967 0.99776 1.25057 1.18523 0.25974 0.46072 0.43874 1.13237 0.85941 0.94823 0.90851 1.07046 1.31651 1.04532 0.38146 0.51601 0.26279 1.17436 0.81409 0.72824 0.56965 0.86527 0.89881 0.84416 0.03462 0.17748 0.04246 1.17438 0.81410 0.72691 0.57869 0.86401 0.89566 0.84463 0.06011 0.17750 0.05276 1.17432 0.81418 0.72274 0.64192 0.90817 0.85512 0.88767 0.27124 0.12468 0.11456 1.17451 0.81408 0.74245 0.56887 0.74581 0.88862 0.88504 0.03656 0.10903 0.14538 1.17451 0.81408 0.74352 0.55114 0.74224 0.88369 0.89371 0.04963 0.08881 0.15495 1.17431 0.81420 0.72292 0.64051 0.87448 0.87393 0.90808 0.15585 0.13558 0.22320 1.17432 0.81419 0.72351 0.63627 0.87639 0.87103 0.90651 0.15508 0.12537 0.21186 0.51596 0.22498 0.51648 0.22413 0.51590 0.27953 0.51200 0.22959 0.51955 0.27779 0.52146 0.24667 0.51135 0.24679 0.51424 0.27432 0.51445 0.26810 0.51081 0.26124 0.49009 0.17836 0.49086 0.18787 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 C C C C C C C H H H H H H H H H H H H -0.449764 -0.441070 -0.149131 -0.188735 -0.514608 -0.110348 -0.096272 -0.523067 -0.494518 0.259068 0.259395 0.204579 0.258410 0.202666 0.231871 0.241854 0.211446 0.217449 0.227954 0.331552 0.321269 0.00000 -6.02306972e-01 1.73303782e-01 -2.29137349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5309 0.4405 -0.5824 1.6962 -63.2818 -53.5999 -51.6864 -6.1628 7.4206 -0.8338 -7.0925 2.5895 4.5030 -6.1628 7.4206 -0.8338 -42.8967 -0.4348 -2.4792 -0.8289 7.7732 -1.3787 6.1929 -0.4567 0.7462 -2.5691 -941.7158 -302.3496 -230.8907 -64.2769 69.5129 1.9596 0.9176 0.9533 0.1239 -198.5854 -171.6041 -89.9642 -7.4434 -1.2155 0.9038 0 -423.8269551 7.034E-9 6.654E-5 -5.2730872,1.9252352,3.347852,-4.581864,5.5170131,-0.6198793 C01 [X(C7H12O2)] -0.602307 0.1733038 -0.2291373 @ 0.000077350 0.000050046 -0.000029295 -0.000132282 -0.000122690 -0.000056819 -0.000120284 0.000000960 -0.000089218 -0.000011816 0.000084143 -0.000150888 0.000046325 -0.000030101 0.000077625 -0.000094026 -0.000057770 0.000097085 0.000240411 0.000084710 0.000153378 0.000044411 -0.000088111 -0.000073695 -0.000027826 -0.000042108 0.000077669 0.000023361 -0.000006827 0.000031588 0.000001206 0.000014519 0.000035437 0.000010222 -0.000009166 0.000035926 -0.000000460 0.000040977 0.000024140 0.000021143 0.000000345 -0.000064441 -0.000042388 0.000001322 -0.000004451 -0.000009431 0.000033516 0.000019587 -0.000017716 0.000000842 -0.000031562 -0.000025466 0.000012388 -0.000027668 -0.000007187 -0.000005468 -0.000009620 0.000017215 -0.000078019 0.000008503 0.000007237 0.000116491 -0.000023281 116.0737 AuxInfo=1/0/N:5,8,9,3,4,7,6,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3s7;s4s6;s3;s4;s5;s5;s6;s7;s8;s9;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000110726 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:5,8,9,3,4,7,6,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3s7;s4s6;s3;s4;s5;s5;s6;s7;s8;s9;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25078.inp" -scrdir="/scratch/" chk=000110726-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 000110726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000089 0.019864 0.004660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.482845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.2254555652 114 264 114 35 35 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 0 116.0737 AuxInfo=1/0/N:5,8,9,3,4,7,6,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3s7;s4s6;s3;s4;s5;s5;s6;s7;s8;s9;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.618618 0.000000 2.436249 3.539988 0.000000 3.469494 2.529063 2.283883 0.000000 2.987605 3.139973 1.556235 1.558679 0.000000 1.475098 4.380997 1.548512 2.461639 2.399707 0.000000 4.335095 1.473655 2.464499 1.557227 2.420233 3.000880 0.000000 3.792170 2.544502 1.558207 2.440756 2.423393 2.507928 1.572203 0.000000 2.539374 3.846393 2.439765 1.560480 2.413044 1.572494 2.515026 2.923651 0.000000 2.598329 4.373202 1.100304 3.339181 2.279138 2.213793 3.457273 2.254759 3.426312 0.000000 4.295579 2.714786 3.341059 1.101037 2.285916 3.451639 2.228096 3.432437 2.250338 4.354414 0.000000 3.990750 2.894055 2.239271 2.249693 1.106866 3.419562 2.708269 2.725252 3.435244 2.700186 2.716677 0.000000 2.670872 4.161542 2.223551 2.239223 1.102235 2.647649 3.432240 3.426653 2.686153 2.683126 2.716037 1.795551 0.000000 2.124137 4.820647 2.213340 3.257047 3.381011 1.109646 3.386111 2.696085 2.240971 2.690369 4.259756 4.317333 3.741820 0.000000 4.827555 2.028217 3.268377 2.221241 3.396856 3.405610 1.102193 2.248611 2.717731 4.273663 2.695335 3.793670 4.322224 3.527109 0.000000 4.614279 2.543458 2.213197 3.201319 2.887236 3.481173 2.203630 1.105301 3.952759 2.533640 4.070555 2.765303 3.916355 3.683465 2.955129 0.000000 3.337946 4.037787 3.212705 2.227745 3.383684 2.248562 2.691405 3.265236 1.105541 4.209030 2.742130 4.321262 3.776226 2.424427 2.424799 4.340119 0.000000 4.032006 3.292028 2.228865 3.212079 3.390825 2.689659 2.241646 1.104852 3.264594 2.751509 4.210938 3.812137 4.302412 2.403199 2.431724 1.778257 3.315223 0.000000 2.537881 4.676782 3.189143 2.198457 2.849614 2.205058 3.480164 3.945071 1.105511 4.050704 2.507857 3.887244 2.696214 2.964326 3.701924 4.924934 1.792902 4.339046 0.000000 0.990717 6.265669 3.305409 3.988096 3.789856 2.025484 4.912403 4.517155 2.756652 3.548884 4.708586 4.845425 3.416597 2.395501 5.235667 5.429849 3.349120 4.622469 2.515262 0.000000 5.595088 0.991411 3.433790 2.694096 2.822621 4.521899 2.021586 2.713056 4.150775 4.119164 2.876410 2.255163 3.799885 5.103230 2.864124 2.466724 4.571904 3.654295 4.888247 6.341647 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:5,8,9,3,4,7,6,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4;s3s7;s4s6;s3;s4;s5;s5;s6;s7;s8;s9;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 3.4971180 1.2087024 1.1384757 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= 3081 NPrTT= 15450 LenC2= 3030 LenP2D= 11281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.90D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.621999937091 -423.660404957782 -0.038405020692 -423.820534687006 -0.160129729224 -423.822996075078 -0.002461388072 -423.826453150327 -0.003457075249 -423.826473256646 -0.000020106319 -423.826479263847 -0.000006007201 -423.826977720535 -0.000498456688 -423.826978037025 -0.000000316491 -423.826978056581 -0.000000019555 -423.826978159566 -0.000000102986 -423.826978160685 -0.000000001119 -423.826978160801 -0.000000000116 -423.826978160807 -0.000000000006 -423.826978160812 -0.000000000005 -423.826978161 15 4.217503540828e+02 -1.974350737159e+03 6.365479493499e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22532466. IVT= 59368 IEndB= 59368 NGot= 2818572288 MDV= 2797025631 LenX= 2797025631 LenY= 2797012194 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= 6555 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22533826. 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= 6555 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= 4.19D-15 1.52D-09 XBig12= 7.17D+01 1.58D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 6.67D+00 4.20D-01. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.00D-02 1.33D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 1.70D-06 1.49D-04. 31 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 1.64D-10 1.40D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 1.14D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.983 -2.530 70.271 1.444 -1.556 70.759 128.761 -2.425 111.689 0.638 -4.528 119.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT423.400S Wed Aug 9 20:26:36 2017 -18.75734 -18.75169 -9.94999 -9.94502 -9.90263 -9.90250 -9.89840 -9.89503 -9.89321 -0.92492 -0.91962 -0.79006 -0.66612 -0.65046 -0.63042 -0.55116 -0.50441 -0.48953 -0.46762 -0.45111 -0.43006 -0.41794 -0.35858 -0.35421 -0.34926 -0.33747 -0.31529 -0.31043 -0.30040 -0.29256 -0.28544 -0.26656 -0.26002 -0.21912 -0.20666 0.04038 0.04520 0.07291 0.09889 0.10173 0.11092 0.12315 0.12704 0.13190 0.13888 0.14961 0.16490 0.17421 0.18303 0.18657 0.19968 0.21346 0.22772 0.23017 0.24763 0.26806 0.28910 0.29326 0.30738 0.31524 0.34428 0.35542 0.36475 0.40431 0.41152 0.41838 0.42673 0.43114 0.43918 0.45389 0.46335 0.47745 0.49088 0.50259 0.52976 0.54032 0.57504 0.62657 0.65975 0.72578 0.76735 0.79976 0.82721 0.88413 0.90206 0.93627 0.94188 0.99285 1.00624 1.02635 1.03407 1.06045 1.07930 1.11383 1.12769 1.14638 1.18581 1.19472 1.21506 1.25145 1.34346 1.41562 1.43884 1.71834 1.80690 22.44028 22.55288 22.59837 22.61925 22.65262 22.66770 22.67354 41.51887 41.57191 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 C C C C C C C H H H H H H H H H H H H -0.449761 -0.441034 -0.149079 -0.188697 -0.514629 -0.110352 -0.096489 -0.523007 -0.494526 0.259048 0.259406 0.204581 0.258418 0.202677 0.231904 0.241843 0.211440 0.217460 0.227961 0.331553 0.321283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.118208 -0.119751 0.109969 0.070709 -0.051630 0.092325 0.135414 -0.063704 -0.055125 0.00000 -6.07046675e-01 1.74629993e-01 -2.15089154e-01 8.39829945e+01 -2.52983168e+00 7.02712438e+01 1.44367798e+00 -1.55646507e+00 7.07586139e+01 -28.1395 -6.1317 0.0003 0.0005 0.0005 21.6009 97.5673 190.2005 266.6329 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 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 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