Gaussian 09 GINC-KIMIK2107 CBGUSER 000032837 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3/rA:23OCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s3;s3;s4;s4;s5;s5;s5;s6;s7;s1;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1976.inp" -scrdir="/scratch/" chk=000032837.chk nprocshared=8 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 000032837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 2 19 3 4 5 6 10 11 7 12 13 14 15 16 8 17 9 18 20 21 22 23 1.4363 0.9724 1.5471 1.5468 1.5364 1.5015 1.099 1.0978 1.5044 1.0983 1.0975 1.0965 1.0942 1.096 1.3378 1.0866 1.3378 1.0869 1.0845 1.0842 1.0845 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 10 2 2 2 7 7 12 2 2 2 14 14 15 3 3 8 4 4 9 6 6 20 7 7 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 19 3 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 8 17 17 9 18 18 20 21 21 22 23 23 108.2302 107.5942 107.3846 106.5851 114.1965 111.5186 109.1884 115.3186 108.5562 109.7558 107.6684 110.8468 104.0384 114.3383 109.4114 109.6186 106.7621 109.9616 106.4177 110.8693 112.3123 110.7076 107.8939 106.2122 108.6086 124.0167 117.7073 118.2593 124.0492 117.4068 118.5404 120.4104 121.5979 117.9916 120.4106 121.5964 117.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 10 10 11 11 2 2 12 12 13 13 3 3 17 17 4 4 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 3 4 5 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 8 17 8 17 8 17 9 18 9 18 9 18 20 21 20 21 22 23 22 23 179.2157 -57.4279 59.483 -176.5463 -55.6835 57.4229 64.3672 -174.77 -61.6636 -60.0004 60.8624 173.9688 -64.8079 54.8614 171.2046 54.397 174.0663 -69.5905 180.0 -60.3307 56.0125 -55.0604 -175.8507 62.5563 -172.2192 66.9905 -54.6024 60.6448 -60.1455 178.2615 -118.1351 63.3796 120.5208 -57.9645 7.3351 -171.1503 -119.5898 61.1175 119.2662 -60.0265 4.214 -175.0787 -179.2964 0.5705 -0.8188 179.048 -179.7031 0.2722 -0.4179 179.5574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3330 LenP2D= 11959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.25D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00266 0.00292 0.00502 0.00558 0.01198 0.01655 0.01660 0.02906 0.02912 0.02933 0.02967 0.03932 0.04174 0.04419 0.05419 0.05437 0.05531 0.05552 0.06780 0.07034 0.09589 0.09918 0.13082 0.13133 0.15201 0.15687 0.15936 0.15998 0.16000 0.16000 0.16001 0.16069 0.16123 0.16413 0.16785 0.17249 0.21909 0.21982 0.22116 0.22457 0.27268 0.28719 0.28881 0.32069 0.32285 0.33785 0.33877 0.33969 0.33998 0.34111 0.34415 0.34849 0.35184 0.35234 0.35296 0.35458 0.35491 0.35663 0.36612 0.52405 0.57716 0.60281 RFO step: Lambda=-1.37976426D-07. 1 2 3 0.00162069 0.00000207 0.00000000 0.00000137 0.00000018 0.00000018 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 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 2.81924 1.87520 2.93383 2.94689 2.91605 2.86178 2.09461 2.08720 2.86278 2.10399 2.09019 2.09352 2.08749 2.08701 2.56450 2.08154 2.56367 2.07932 2.07175 2.07300 2.07157 2.07417 1.88867 1.79801 1.90982 1.90270 1.95809 1.96154 1.92842 2.00023 1.85936 1.88731 1.91893 1.92242 1.87030 1.98756 1.87408 1.90740 1.90602 1.92177 1.86233 1.93132 1.94783 1.92573 1.87281 1.88819 1.89606 2.17909 2.03317 2.07064 2.18430 2.00949 2.08932 2.12408 2.11727 2.04183 2.12075 2.12437 2.03806 3.08916 -1.10818 1.00262 -3.05302 -0.92677 1.07866 1.17804 -2.97889 -0.97346 -1.00767 1.11858 3.12401 -0.95056 1.16185 -3.10763 1.03372 -3.13706 -1.12335 -3.04568 -0.93327 1.08043 -1.06100 3.13794 1.02812 -3.04294 1.15600 -0.95382 1.03839 -1.04585 3.12752 -2.02825 1.13946 2.16151 -0.95396 0.10429 -3.01119 -2.34855 0.80596 1.84014 -1.28854 -0.19929 2.95522 -3.11799 0.02465 -0.00303 3.13960 -3.11726 0.02670 0.01088 -3.12835 -0.00009 0.00007 0.00013 0.00003 0.00003 -0.00001 -0.00005 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00004 -0.00004 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00042 -0.00001 -0.00003 -0.00003 0.00015 0.00006 0.00011 0.00006 0.00011 0.00011 -0.00002 0.00009 -0.00003 0.00009 0.00004 0.00005 0.00003 0.00006 0.00005 0.00004 0.00004 0.00005 0.00015 0.00001 0.00002 0.00000 0.00016 -0.00006 -0.00012 0.00013 0.00006 0.00010 -0.00010 -0.00012 -0.00009 0.00002 -0.00005 0.00009 -0.00008 0.00000 0.00003 0.00002 -0.00006 -0.00011 0.00007 0.00001 0.00008 0.00009 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 -0.00008 0.00001 0.00007 -0.00006 0.00001 0.00005 0.00016 0.00036 0.00022 0.00022 0.00023 0.00020 0.00012 0.00012 0.00010 0.00020 0.00021 0.00018 -0.00026 -0.00039 -0.00034 -0.00015 -0.00027 -0.00022 -0.00020 -0.00032 -0.00027 0.00015 0.00009 0.00011 0.00017 0.00011 0.00013 0.00010 0.00003 0.00006 0.00063 0.00066 0.00053 0.00056 0.00077 0.00080 0.00073 0.00063 0.00083 0.00073 0.00085 0.00075 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00009 0.00016 -0.00020 0.00010 0.00042 0.00010 0.00012 -0.00001 -0.00017 -0.00005 -0.00012 -0.00004 -0.00002 -0.00008 -0.00003 -0.00010 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00017 -0.00015 0.00013 -0.00009 0.00003 -0.00023 -0.00021 0.00017 -0.00010 0.00037 -0.00004 -0.00012 -0.00016 0.00016 0.00011 0.00006 -0.00003 -0.00032 0.00003 0.00009 0.00016 0.00009 -0.00003 -0.00002 0.00005 0.00003 -0.00007 0.00005 0.00007 -0.00006 -0.00001 0.00011 -0.00004 -0.00007 0.00046 0.00026 0.00026 -0.00093 -0.00087 -0.00066 -0.00083 -0.00077 -0.00056 -0.00069 -0.00063 -0.00042 -0.00018 -0.00009 -0.00016 -0.00032 -0.00023 -0.00030 -0.00033 -0.00024 -0.00032 -0.00047 -0.00035 -0.00027 -0.00060 -0.00048 -0.00040 -0.00042 -0.00031 -0.00023 0.00287 0.00277 0.00303 0.00293 0.00253 0.00243 -0.00096 -0.00102 -0.00089 -0.00095 -0.00112 -0.00118 -0.00024 -0.00033 -0.00014 -0.00023 -0.00009 -0.00037 -0.00003 -0.00030 -0.00062 0.00009 0.00038 0.00008 0.00027 0.00005 -0.00006 0.00001 -0.00001 0.00007 -0.00004 0.00001 -0.00005 -0.00001 0.00002 0.00005 0.00001 0.00005 0.00001 0.00004 0.00002 0.00002 0.00017 -0.00003 0.00001 0.00017 0.00001 0.00007 -0.00021 0.00016 -0.00018 -0.00010 0.00007 -0.00022 0.00028 -0.00002 -0.00017 -0.00008 0.00008 0.00010 0.00009 -0.00001 -0.00039 -0.00008 0.00017 0.00017 0.00016 0.00006 -0.00009 0.00003 0.00007 -0.00010 0.00003 -0.00001 -0.00005 0.00006 0.00006 -0.00003 -0.00002 0.00062 0.00063 0.00048 -0.00071 -0.00064 -0.00046 -0.00071 -0.00065 -0.00046 -0.00049 -0.00043 -0.00024 -0.00044 -0.00048 -0.00050 -0.00046 -0.00050 -0.00052 -0.00053 -0.00056 -0.00059 -0.00032 -0.00027 -0.00016 -0.00042 -0.00037 -0.00027 -0.00032 -0.00027 -0.00017 0.00349 0.00343 0.00356 0.00349 0.00331 0.00324 -0.00023 -0.00039 -0.00005 -0.00021 -0.00027 -0.00043 -0.00022 -0.00032 -0.00015 -0.00025 -0.00010 -0.00031 0.00006 -0.00014 2.81862 1.87530 2.93422 2.94697 2.91632 2.86183 2.09455 2.08720 2.86277 2.10405 2.09016 2.09353 2.08744 2.08700 2.56453 2.08158 2.56367 2.07937 2.07176 2.07304 2.07159 2.07419 1.88884 1.79798 1.90983 1.90287 1.95811 1.96161 1.92821 2.00039 1.85918 1.88721 1.91900 1.92221 1.87057 1.98754 1.87391 1.90733 1.90610 1.92187 1.86241 1.93131 1.94744 1.92565 1.87298 1.88836 1.89622 2.17915 2.03308 2.07067 2.18437 2.00940 2.08935 2.12407 2.11722 2.04189 2.12081 2.12433 2.03804 3.08978 -1.10755 1.00311 -3.05374 -0.92742 1.07820 1.17733 -2.97954 -0.97392 -1.00817 1.11815 3.12377 -0.95100 1.16137 -3.10813 1.03326 -3.13755 -1.12387 -3.04621 -0.93384 1.07984 -1.06132 3.13768 1.02796 -3.04337 1.15563 -0.95409 1.03807 -1.04612 3.12734 -2.02475 1.14289 2.16507 -0.95047 0.10759 -3.00795 -2.34877 0.80557 1.84009 -1.28875 -0.19955 2.95479 -3.11821 0.02433 -0.00319 3.13936 -3.11736 0.02639 0.01094 -3.12849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000023 0.008813 0.001620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.134978e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 2 19 3 4 5 6 10 11 7 12 13 14 15 16 8 17 9 18 20 21 22 23 1.4919 0.9923 1.5525 1.5594 1.5431 1.5144 1.1084 1.1045 1.5149 1.1134 1.1061 1.1078 1.1047 1.1044 1.3571 1.1015 1.3566 1.1003 1.0963 1.097 1.0962 1.0976 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 6 6 10 2 2 2 7 7 12 2 2 2 14 14 15 3 3 8 4 4 9 6 6 20 7 7 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 19 3 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 8 17 17 9 18 18 20 21 21 22 23 23 108.2129 103.0181 109.4248 109.0168 112.1906 112.388 110.4902 114.6049 106.5335 108.1349 109.9464 110.1467 107.1601 113.8789 107.3769 109.2861 109.2067 110.1093 106.7034 110.6563 111.6024 110.336 107.3043 108.1853 108.636 124.8528 116.4919 118.6389 125.1512 115.1354 119.7094 121.7008 121.3109 116.9883 121.5102 121.7172 116.7724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 10 10 11 11 2 2 12 12 13 13 3 3 17 17 4 4 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 3 4 5 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 8 17 8 17 8 17 9 18 9 18 9 18 20 21 20 21 22 23 22 176.9956 -63.4941 57.4461 -174.9254 -53.1001 61.8028 67.4966 -170.6781 -55.7752 -57.7355 64.0898 178.9927 -54.463 66.5689 -178.0541 59.228 -179.7401 -64.3631 -174.5046 -53.4727 61.9043 -60.791 179.7909 58.9071 -174.3478 66.2341 -54.6497 59.4954 -59.9227 179.1934 -116.2101 65.2864 123.8454 -54.6581 5.9752 -172.5283 -134.5618 46.178 105.4325 -73.8278 -11.4182 169.3215 -178.6478 1.4121 -0.1739 179.8861 -178.6057 1.53 0.6232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3/rA:23OCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s3;s3;s4;s4;s5;s5;s5;s6;s7;s1;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436256 0.000000 2.408258 1.547108 0.000000 2.404815 1.546838 2.597688 0.000000 2.383894 1.536363 2.549056 2.513030 0.000000 3.782632 2.575836 1.501507 3.185386 3.085920 0.000000 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2.033664 3.264073 2.683168 2.617101 4.560264 3.255036 5.596507 4.610831 3.412206 3.522984 2.532128 3.688958 2.457264 3.641039 2.957392 4.907376 2.875622 0.000000 5.813598 4.551847 3.544618 4.635260 4.997768 2.146438 4.999129 1.096321 4.914022 4.187718 3.765830 5.626486 3.951634 5.963260 4.427145 5.356285 2.461347 5.760752 6.559176 0.000000 4.885401 3.907874 2.809375 3.858431 4.897747 2.142969 3.708842 1.096983 3.548148 3.607594 2.481204 4.957580 3.507053 5.809331 4.693614 5.335918 3.106855 4.318386 5.695673 1.869983 0.000000 4.930129 4.627160 4.706672 3.545731 5.995596 5.153082 2.143996 4.842018 1.096228 5.653837 3.959215 4.102529 3.777029 6.305436 6.193847 6.806525 6.123396 2.475012 5.267817 5.623362 4.069611 0.000000 4.947315 4.116033 4.270291 2.822539 5.185897 4.261021 2.147289 3.883293 1.097603 5.361713 3.890718 3.436353 2.506976 5.533970 5.077009 6.116312 5.060473 3.116886 5.270373 4.462445 3.403369 1.868268 0.000000 1.5300228 1.4731263 0.9198136 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3325 LenP2D= 11881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.19D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.626821637638 -387.708901993856 -0.082080356219 -387.875403613995 -0.166501620138 -387.880433000827 -0.005029386832 -387.882934014175 -0.002501013348 -387.882959940638 -0.000025926463 -387.882965003773 -0.000005063136 -387.882966274240 -0.000001270466 -387.882917960100 0.000048314140 -387.882918168320 -0.000000208220 -387.882918108842 0.000000059478 -387.882918199256 -0.000000090414 -387.882918200410 -0.000000001154 -387.882918200469 -0.000000000060 -387.882918200499 -0.000000000029 -387.882918200502 -0.000000000003 -387.882918201 16 3.862937201094e+02 -1.827374031484e+03 5.909081970499e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25710021. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13289928e-01 -9.82795173e-02 -6.68621409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002417527 0.001139759 0.037446865 -0.000300788 0.006180408 -0.019874900 -0.003791373 -0.002138337 0.006089259 0.011015638 0.001449220 -0.000055506 0.000458472 0.006700208 -0.002973866 -0.009340908 -0.006926171 0.000663509 -0.010246172 0.003159959 -0.001147429 0.012567458 0.003566174 -0.001298908 0.012719286 -0.002398106 -0.000006080 -0.009574716 0.001239406 0.001434468 0.004929605 -0.005139320 -0.000237654 -0.009896281 -0.002291795 -0.004387870 0.003998929 0.002525081 -0.003213190 -0.002365177 -0.006395392 -0.004387371 0.002289481 0.003165033 -0.005523337 -0.001578961 0.004712660 0.003935640 -0.006302083 0.004524737 -0.006024796 -0.005764266 -0.002690942 0.006772612 -0.009819488 -0.011411965 -0.005902066 0.006460210 0.004967107 -0.003294373 0.005053953 -0.004650318 0.004159021 0.007258535 -0.003576082 0.003352507 0.004646173 0.004288672 -0.005526535 0.037446865 0.007473730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.890819724518 -387.890849897833 -0.000030173315 -387.890848940564 0.000000957269 -387.890850297861 -0.000001357297 -387.890850310057 -0.000000012196 -387.890850317474 -0.000000007417 -387.890850317903 -0.000000000429 -387.890850317913 -0.000000000009 -387.890850317911 0.000000000001 -387.890850318 9 3.857940314220e+02 -1.814689519652e+03 5.848952832174e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25708313. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 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 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 -18.754983 -9.961758 -9.903787 -9.900112 -9.897990 -9.890848 -9.889997 -9.889243 -9.887172 -0.922780 -0.737851 -0.703020 -0.675880 -0.618750 -0.613242 -0.528317 -0.499503 -0.478721 -0.434959 -0.422060 -0.409861 -0.396759 -0.374469 -0.372773 -0.359530 -0.344551 -0.325204 -0.317639 -0.301670 -0.297569 -0.292935 -0.272922 -0.227667 -0.220940 -0.213154 -0.024305 -0.020039 0.044293 0.087796 0.102097 0.114287 0.119659 0.120958 0.129090 0.142002 0.145748 0.148726 0.158395 0.172104 0.175973 0.182142 0.195502 0.198501 0.210104 0.215013 0.241034 0.245059 0.265444 0.279591 0.290841 0.301200 0.312518 0.325020 0.326627 0.331477 0.350304 0.357105 0.367891 0.386412 0.403892 0.415513 0.427187 0.447573 0.476909 0.477239 0.510867 0.534660 0.542353 0.550903 0.572397 0.600080 0.620741 0.666739 0.689821 0.712077 0.787167 0.846383 0.874257 0.883912 0.892343 0.910680 0.971902 0.998356 1.027617 1.055252 1.071280 1.101729 1.109891 1.117993 1.138553 1.158784 1.186569 1.219311 1.260357 1.299127 1.308002 1.384947 1.407877 1.714053 22.392691 22.425978 22.526114 22.631601 22.654820 22.663908 22.691572 22.705737 41.533286 29.118207 15.962454 15.957314 15.956940 15.956287 15.955928 15.955582 15.956798 15.956952 2.483196 1.515076 1.511415 1.547019 1.421164 1.452576 1.551028 1.280882 1.314447 1.244677 1.157138 1.029831 1.157239 1.194285 1.135474 1.227307 1.145974 1.246844 1.239294 1.262568 1.243115 1.338384 1.906776 1.285532 1.600805 1.628506 1.307161 1.307509 1.420138 1.498627 1.340131 1.134406 0.988992 1.138647 1.147190 1.203454 1.183499 1.128995 1.241645 1.182954 1.154774 1.177336 1.335478 1.230326 1.329345 1.309443 1.207491 1.117784 1.412239 1.140739 1.312640 1.270095 1.333867 1.310206 1.342727 1.901255 1.665962 1.863854 1.676056 1.784652 1.942872 2.387916 1.967538 1.856993 2.146993 1.831105 2.137224 1.948622 2.072556 2.324151 1.604214 2.551514 2.260977 2.397528 2.471744 2.127440 2.625162 2.768720 2.882964 3.069346 3.149326 3.015146 3.011233 3.040443 2.696126 2.729893 2.805247 2.599925 2.603408 2.664778 2.826771 2.590712 2.659499 2.645805 2.630820 2.773925 2.845190 2.837226 2.801929 5.033139 57.404409 57.394493 57.408944 57.393562 57.385500 57.399638 57.392549 57.394548 105.847672 3.857940314220D+02 PT571.800S 2017-04-30T18:34:45.000+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 O C C C C C C C C H H H H H H H H H H H H H H -0.439053 0.318963 -0.532825 -0.549666 -0.766178 -0.040432 -0.027650 -0.603523 -0.593261 0.221020 0.239887 0.197097 0.219805 0.202243 0.225610 0.240921 0.228811 0.240773 0.328070 0.215672 0.231104 0.218269 0.224343 0.00000 -9.89085 -9.89000 -9.88924 -9.88717 -0.92278 -0.73785 -0.70302 -0.67588 -0.61875 -0.61324 -0.52832 -0.49950 -0.47872 -0.43496 -0.42206 -0.40986 -0.39676 -0.37447 -0.37277 -0.35953 -0.34455 -0.32520 -0.31764 -0.30167 -0.29757 -0.29293 -0.27292 -0.22767 -0.22094 -0.21315 -0.02430 -0.02004 0.04429 0.08780 0.10210 0.11429 0.11966 0.12096 0.12909 0.14200 0.14575 0.14873 0.15839 0.17210 0.17597 0.18214 0.19550 0.19850 0.21010 0.21501 0.24103 0.24506 0.26544 0.27959 0.29084 0.30120 0.31252 0.32502 0.32663 0.33148 0.35030 0.35710 0.36789 0.38641 0.40389 0.41551 0.42719 0.44757 0.47691 0.47724 0.51087 0.53466 0.54235 0.55090 0.57240 0.60008 0.62074 0.66674 0.68982 0.71208 0.78717 0.84638 0.87426 0.88391 0.89234 0.91068 0.97190 0.99836 1.02762 1.05525 1.07128 1.10173 1.10989 1.11799 1.13855 1.15878 1.18657 1.21931 1.26036 1.29913 1.30800 1.38495 1.40788 1.71405 22.39269 22.42598 22.52611 22.63160 22.65482 22.66391 22.69157 22.70574 41.53329 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 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 -18.75498 -9.96176 -9.90379 -9.90011 -9.89799 -9.89085 -9.89000 -9.88924 -9.88717 -0.92278 -0.73785 -0.70302 -0.67588 -0.61875 -0.61324 -0.52832 -0.49950 -0.47872 -0.43496 -0.42206 -0.40986 -0.39676 -0.37447 -0.37277 -0.35953 -0.34455 -0.32520 -0.31764 -0.30167 -0.29757 -0.29293 -0.27292 -0.22767 -0.22094 -0.21315 -0.02430 -0.02004 0.04429 0.08780 0.10210 0.11429 0.11966 0.12096 0.12909 0.14200 0.14575 0.14873 0.15839 0.17210 0.17597 0.18214 0.19550 0.19850 0.21010 0.21501 0.24103 0.24506 0.26544 0.27959 0.29084 0.30120 0.31252 0.32502 0.32663 0.33148 0.35030 0.35710 0.36789 0.38641 0.40389 0.41551 0.42719 0.44757 0.47691 0.47724 0.51087 0.53466 0.54235 0.55090 0.57240 0.60008 0.62074 0.66674 0.68982 0.71208 0.78717 0.84638 0.87426 0.88391 0.89234 0.91068 0.97190 0.99836 1.02762 1.05525 1.07128 1.10173 1.10989 1.11799 1.13855 1.15878 1.18657 1.21931 1.26036 1.29913 1.30800 1.38495 1.40788 1.71405 22.39269 22.42598 22.52611 22.63160 22.65482 22.66391 22.69157 22.70574 41.53329 0.58058 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.12467 0.03682 0.00349 0.02262 -0.00168 0.00269 0.01070 -0.00210 0.00443 -0.01764 -0.00384 -0.01299 -0.01139 0.02554 -0.00896 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H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|22 H 1S|2S|23 H 1S|2S 1.13238 0.85942 0.94513 0.93415 1.16902 1.14509 1.11354 0.39143 0.36274 0.40795 1.17457 0.81400 0.74763 0.46332 0.83525 0.83714 0.79609 -0.00384 0.03567 0.00034 1.17426 0.81414 0.72524 0.67706 0.91700 0.87986 0.88561 0.19651 0.11458 0.13878 1.17428 0.81415 0.72604 0.66033 0.89968 0.88455 0.89043 0.15616 0.15766 0.15420 1.17424 0.81426 0.72506 0.70183 0.89613 0.91252 0.90567 0.20618 0.21518 0.20871 1.17450 0.81417 0.76103 0.44788 0.93005 0.82708 0.80924 -0.02514 0.13531 0.15451 1.17450 0.81412 0.76237 0.44362 0.91743 0.77872 0.86945 -0.03502 0.18216 0.10677 1.17446 0.81427 0.75425 0.60366 0.92828 0.85000 0.82823 0.11197 0.25827 0.27181 1.17445 0.81429 0.75325 0.59806 0.92096 0.80836 0.88042 0.12581 0.27236 0.25232 0.50825 0.26744 0.51109 0.25288 0.50922 0.29611 0.51018 0.26414 0.51013 0.28702 0.51040 0.26220 0.50867 0.25392 0.51669 0.26498 0.51258 0.24504 0.49054 0.18375 0.51336 0.27457 0.51201 0.26407 0.51320 0.27237 0.51294 0.27269 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 O C C C C C C C C H H H H H H H H H H H H H H -0.460846 0.299817 -0.523034 -0.517478 -0.759771 -0.028640 -0.014117 -0.595206 -0.600307 0.224310 0.236033 0.194674 0.225687 0.202859 0.227396 0.237411 0.218331 0.242387 0.325705 0.212069 0.223918 0.214433 0.214371 0.00000 -2.75098670e-01 -8.29112515e-02 -7.12575016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6992 -0.2107 -1.8112 1.9529 -53.0989 -56.0951 -58.9603 1.7298 3.0170 -1.7843 2.9525 -0.0437 -2.9088 1.7298 3.0170 -1.7843 -1.8068 -1.5446 1.7600 -10.1196 -8.8369 -3.0904 5.1076 -0.2942 1.2656 -5.9720 -789.8963 -863.5498 -248.8446 37.4712 -6.1000 31.5385 -30.8594 -2.8346 10.7805 -246.4592 -186.9891 -176.7191 -2.7899 -6.6346 1.5272 0 -387.8908503 6.091E-9 4.476E-5 2.1951128,-0.0324567,-2.1626561,1.2860606,2.2430939,-1.3266174 C01 [X(C8H14O1)] -0.2750987 -0.0829113 -0.712575 @ 0.000084537 0.000098593 -0.000027391 -0.000118441 -0.000084042 0.000036870 0.000077025 0.000122362 0.000147151 0.000077142 -0.000093343 -0.000010745 -0.000110789 0.000015978 -0.000042780 0.000037607 -0.000013947 0.000017927 -0.000023369 0.000027838 -0.000049265 -0.000010503 -0.000004050 -0.000039288 -0.000018133 0.000005312 0.000022256 -0.000001997 -0.000033266 -0.000060221 0.000014686 -0.000004444 -0.000033926 -0.000030103 0.000020301 0.000008388 -0.000022675 0.000023050 0.000011204 0.000014617 0.000010656 0.000018157 0.000023518 -0.000011842 0.000030428 0.000026364 -0.000009243 0.000008567 -0.000005742 0.000019364 0.000026163 0.000002336 -0.000005321 -0.000004069 -0.000028983 -0.000049519 -0.000022867 0.000006018 -0.000015601 -0.000000920 0.000008003 -0.000007727 0.000004391 0.000006308 0.000000598 -0.000024246 -0.000007425 -0.000011708 -0.000015785 112.08500000000001 AuxInfo=1/0/N:8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3/rA:23OCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s3;s3;s4;s4;s5;s5;s5;s6;s7;s1;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000032837 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3/rA:23OCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s3;s3;s4;s4;s5;s5;s5;s6;s7;s1;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1395.inp" -scrdir="/scratch/" chk=000032837-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 000032837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000472 0.000105 0.029113 0.011182 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.828108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 456.1093376062 118 272 118 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 23 23 23 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 0 112.08500000000001 AuxInfo=1/0/N:8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3/rA:23OCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s3;s3;s4;s4;s5;s5;s5;s6;s7;s1;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491878 0.000000 2.383167 1.552518 0.000000 2.490972 1.559427 2.582812 0.000000 2.471264 1.543105 2.572238 2.549052 0.000000 3.787014 2.580989 1.514389 3.184807 3.084043 0.000000 2.958966 2.576708 3.091939 1.514920 3.918425 3.826764 0.000000 4.811080 3.639125 2.546357 3.796471 4.318221 1.357076 4.072824 0.000000 4.283116 3.748623 3.954599 2.549888 5.024404 4.320900 1.356633 4.132466 0.000000 2.498959 2.149029 1.108420 3.504080 2.805396 2.160378 4.030173 3.276706 4.976614 0.000000 2.599255 2.167413 1.104498 2.767378 3.507512 2.159975 2.683876 2.673785 3.402282 1.780709 0.000000 2.760913 2.169908 3.520294 1.113381 2.702815 4.165312 2.155079 4.851419 3.169254 4.301832 3.776430 0.000000 3.444754 2.189661 2.857178 1.106083 2.798881 2.889843 2.161159 3.302292 2.685703 3.871108 3.160877 1.780714 0.000000 2.737428 2.194219 3.531811 2.796506 1.107844 4.128350 4.185765 5.294917 5.341972 3.775884 4.341437 2.483929 3.162335 0.000000 3.446039 2.203763 2.895592 2.813053 1.104654 2.831743 4.258661 3.952501 5.150594 3.285694 3.881870 3.050049 2.610013 1.782021 0.000000 2.715860 2.187551 2.784666 3.513690 1.104400 3.353305 4.748143 4.694862 5.892763 2.568053 3.788520 3.723813 3.810338 1.791844 1.794340 0.000000 4.237981 2.972312 2.234920 3.717731 2.895095 1.101501 4.650804 2.118456 5.216175 2.559680 3.125369 4.531181 3.317479 3.951713 2.392011 3.010205 0.000000 2.601121 2.808773 3.320867 2.218505 4.238064 4.383334 1.100327 4.748483 2.128563 4.044632 2.761237 2.651434 3.112282 4.443167 4.811175 4.914298 5.230710 0.000000 0.992315 2.033665 3.264073 2.683169 2.617101 4.560265 3.255036 5.596508 4.610832 3.412206 3.522984 2.532128 3.688958 2.457263 3.641039 2.957392 4.907377 2.875622 0.000000 5.813598 4.551847 3.544619 4.635261 4.997768 2.146438 4.999129 1.096321 4.914022 4.187719 3.765831 5.626485 3.951634 5.963260 4.427145 5.356286 2.461347 5.760752 6.559177 0.000000 4.885402 3.907874 2.809375 3.858431 4.897747 2.142969 3.708842 1.096983 3.548148 3.607594 2.481205 4.957580 3.507053 5.809332 4.693614 5.335918 3.106854 4.318386 5.695674 1.869983 0.000000 4.930130 4.627160 4.706673 3.545730 5.995597 5.153083 2.143997 4.842019 1.096228 5.653837 3.959215 4.102529 3.777030 6.305437 6.193848 6.806526 6.123397 2.475012 5.267818 5.623362 4.069612 0.000000 4.947315 4.116032 4.270291 2.822538 5.185897 4.261021 2.147289 3.883293 1.097603 5.361713 3.890718 3.436353 2.506976 5.533970 5.077009 6.116312 5.060472 3.116886 5.270373 4.462445 3.403369 1.868268 0.000000 C8H14O 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 0 112.08500000000001 AuxInfo=1/0/N:8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3/rA:23OCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6;s7;s3;s3;s4;s4;s5;s5;s5;s6;s7;s1;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5300227 1.4731261 0.9198134 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= 3403 NPrTT= 16884 LenC2= 3325 LenP2D= 11881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.19D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.650006768402 -387.723188686401 -0.073181917999 -387.880244313915 -0.157055627515 -387.887638972948 -0.007394659032 -387.890883121682 -0.003244148734 -387.890925636178 -0.000042514497 -387.890939910799 -0.000014274621 -387.890941255241 -0.000001344442 -387.890842947935 0.000098307305 -387.890843046733 -0.000000098798 -387.890843093513 -0.000000046780 -387.890843185825 -0.000000092311 -387.890843187746 -0.000000001922 -387.890843187942 -0.000000000196 -387.890843187972 -0.000000000029 -387.890843187977 -0.000000000005 -387.890843188 16 3.857939308375e+02 -1.814689271710e+03 5.848951600782e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25708513. IVT= 62220 IEndB= 62220 NGot= 2818572288 MDV= 2793859338 LenX= 2793859338 LenY= 2793844973 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25710171. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 1.50D+02 6.05D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 3.65D+01 1.18D+00. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 1.60D-01 4.73D-02. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 3.03D-05 7.61D-04. 27 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 1.09D-09 3.14D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 1.76D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 306 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.581 -12.621 87.322 2.394 5.507 69.890 183.520 -37.241 135.720 -1.480 14.658 115.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT482.700S 2017-04-30T18:35:54.000+02:00 -18.75500 -9.96177 -9.90379 -9.90009 -9.89798 -9.89086 -9.89001 -9.88925 -9.88716 -0.92279 -0.73785 -0.70302 -0.67588 -0.61875 -0.61324 -0.52832 -0.49950 -0.47873 -0.43496 -0.42207 -0.40986 -0.39676 -0.37447 -0.37277 -0.35953 -0.34455 -0.32520 -0.31764 -0.30167 -0.29757 -0.29294 -0.27293 -0.22766 -0.22095 -0.21315 -0.02430 -0.02003 0.04428 0.08779 0.10210 0.11429 0.11965 0.12095 0.12909 0.14200 0.14573 0.14871 0.15839 0.17211 0.17598 0.18214 0.19551 0.19849 0.21009 0.21501 0.24103 0.24506 0.26544 0.27958 0.29086 0.30120 0.31251 0.32502 0.32664 0.33147 0.35033 0.35710 0.36788 0.38640 0.40391 0.41550 0.42719 0.44758 0.47693 0.47723 0.51085 0.53466 0.54233 0.55090 0.57240 0.60008 0.62072 0.66670 0.68980 0.71203 0.78716 0.84638 0.87425 0.88392 0.89233 0.91067 0.97193 0.99833 1.02761 1.05525 1.07128 1.10173 1.10989 1.11799 1.13855 1.15879 1.18656 1.21931 1.26037 1.29911 1.30800 1.38493 1.40791 1.71408 22.39269 22.42599 22.52611 22.63158 22.65482 22.66390 22.69158 22.70574 41.53327 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 O C C C C C C C C H H H H H H H H H H H H H H -0.460806 0.299530 -0.523397 -0.517178 -0.759700 -0.028464 -0.014066 -0.595288 -0.600361 0.224410 0.236075 0.194643 0.225628 0.202887 0.227435 0.237431 0.218346 0.242347 0.325720 0.212086 0.223927 0.214429 0.214366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.135086 0.299530 -0.062912 -0.096907 -0.091947 0.189881 0.228281 -0.159274 -0.171566 0.00000 2.26180405e-01 -1.71051575e-01 7.14022815e-01 1.05580744e+02 -1.26213282e+01 8.73222084e+01 2.39390985e+00 5.50708175e+00 6.98896497e+01 -20.7196 -17.8700 -0.0006 -0.0005 -0.0005 5.9213 54.0178 61.0377 88.7920 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 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