Gaussian 09 GINC-KIMIK2100 CBGUSER 000141084 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s4;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15245.inp" -scrdir="/scratch/" chk=000141084.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 000141084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 2 5 22 4 5 9 10 6 11 12 7 13 8 14 15 16 17 18 19 20 21 1.4513 1.428 0.9725 1.529 1.5322 1.0967 1.0979 1.5292 1.0967 1.0964 1.5228 1.0976 1.5204 1.0962 1.0962 1.0948 1.0948 1.0956 1.0947 1.0948 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 7 4 4 4 8 8 14 5 5 5 16 16 17 6 6 6 19 19 20 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 5 22 5 9 10 9 10 10 6 11 12 11 12 12 3 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 104.911 95.9003 113.5109 109.6329 108.2592 109.345 108.7865 107.1 111.2331 109.5219 110.0501 109.7322 109.092 107.1204 108.3655 108.3867 108.4884 113.7523 108.4493 109.2794 111.5076 109.9039 109.8443 109.0437 109.2097 107.2288 110.75 112.0802 110.9203 107.4056 108.4939 107.013 110.9888 111.0062 110.2628 108.3135 108.0878 108.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 2 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 3 3 3 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 3 7 13 6 11 12 6 11 12 6 11 12 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 -99.7783 176.1113 -59.9999 58.5561 178.5702 -59.9592 57.5494 -58.8323 62.6383 -179.8531 57.683 179.1536 -63.3377 -57.3678 -177.9789 60.2124 179.8759 59.2648 -62.5439 63.2223 -57.3888 -179.1975 -178.7295 -57.6873 60.0593 59.9227 -179.0351 -61.2884 -57.1486 63.8937 -178.3597 -173.3078 66.7657 -52.7788 -52.7086 -172.6351 67.8205 68.6386 -51.2879 -170.8323 -60.138 60.3806 -179.8806 178.3193 -61.1621 58.5767 61.4419 -178.0395 -58.3007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2801 LenP2D= 9921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.70D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00215 0.00381 0.00384 0.00496 0.00645 0.01308 0.03444 0.03537 0.03560 0.04031 0.04777 0.04850 0.04890 0.05183 0.05546 0.05620 0.05670 0.05703 0.08057 0.08370 0.08435 0.08716 0.12231 0.12249 0.12438 0.15822 0.15887 0.16000 0.16002 0.16039 0.16117 0.17233 0.17800 0.19494 0.21672 0.21968 0.22226 0.25549 0.29173 0.29597 0.29848 0.30569 0.31207 0.33795 0.33945 0.34023 0.34052 0.34074 0.34106 0.34132 0.34217 0.34267 0.34276 0.34304 0.34423 0.34562 0.35964 0.41812 0.53749 RFO step: Lambda=-1.11094436D-08. 1 2 0.00066217 0.00000030 0.00000023 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.90929 2.81052 1.88635 2.91868 2.91721 2.09517 2.09515 2.92099 2.09825 2.09229 2.89956 2.09809 2.91753 2.09603 2.09678 2.08987 2.08400 2.08775 2.09096 2.09065 2.08916 1.84794 1.72084 1.99581 1.91782 1.92012 1.87380 1.89187 1.85894 1.96687 1.90923 1.90678 1.90560 1.91250 1.85978 1.80422 1.93489 1.87862 1.98553 1.92499 1.92934 1.96957 1.90418 1.90784 1.91170 1.91224 1.85477 1.92652 1.92367 1.93037 1.89344 1.89568 1.89328 1.93765 1.93607 1.94641 1.87822 1.88127 1.88146 -2.32765 2.98784 -1.16142 0.95064 3.13205 -1.02791 1.00175 -1.04285 1.08038 3.11004 0.99847 3.12170 -1.13183 -1.21913 2.96433 0.78508 2.93156 0.83183 -1.34742 0.92979 -1.16994 2.93400 3.13291 -1.02105 1.00037 1.00762 3.13685 -1.12492 -1.02321 1.10602 3.12744 3.07114 0.97987 -1.11366 -1.18760 3.00432 0.91078 0.98931 -1.10195 3.08770 -1.04881 1.03870 3.13613 3.10938 -1.08630 1.01113 1.08125 -3.11443 -1.01700 0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00005 0.00000 -0.00003 0.00009 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00006 -0.00008 -0.00004 0.00000 0.00007 -0.00005 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00005 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00007 -0.00001 -0.00005 0.00009 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00025 0.00018 0.00014 0.00019 -0.00051 -0.00051 -0.00052 -0.00061 -0.00060 -0.00062 -0.00052 -0.00052 -0.00054 -0.00024 -0.00016 -0.00022 -0.00017 -0.00009 -0.00015 -0.00018 -0.00011 -0.00017 -0.00035 -0.00037 -0.00038 -0.00033 -0.00035 -0.00036 -0.00034 -0.00036 -0.00037 0.00029 0.00024 0.00024 0.00023 0.00017 0.00018 0.00026 0.00020 0.00021 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00005 0.00004 0.00004 0.00008 0.00007 0.00000 0.00000 0.00007 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00006 0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00004 0.00003 -0.00006 0.00004 -0.00005 0.00007 0.00006 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00008 0.00007 -0.00007 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00003 -0.00050 -0.00006 -0.00003 0.00003 -0.00028 -0.00022 -0.00025 -0.00025 -0.00019 -0.00022 -0.00024 -0.00019 -0.00021 0.00013 0.00010 0.00002 0.00011 0.00008 0.00000 0.00010 0.00007 -0.00001 -0.00020 -0.00016 -0.00023 -0.00026 -0.00022 -0.00029 -0.00022 -0.00019 -0.00025 0.00029 0.00021 0.00026 0.00028 0.00020 0.00025 0.00030 0.00022 0.00027 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00019 0.00003 0.00000 -0.00002 0.00016 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00013 -0.00003 0.00000 0.00006 -0.00003 -0.00004 0.00005 0.00005 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00003 0.00004 -0.00006 0.00012 0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00006 0.00001 0.00006 -0.00012 0.00007 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00075 0.00012 0.00012 0.00023 -0.00079 -0.00073 -0.00077 -0.00085 -0.00080 -0.00084 -0.00076 -0.00071 -0.00075 -0.00011 -0.00006 -0.00020 -0.00006 -0.00002 -0.00016 -0.00008 -0.00004 -0.00018 -0.00055 -0.00054 -0.00061 -0.00059 -0.00058 -0.00065 -0.00056 -0.00055 -0.00062 0.00058 0.00045 0.00050 0.00051 0.00038 0.00043 0.00056 0.00042 0.00048 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00008 0.00005 0.00006 2.90948 2.81055 1.88635 2.91866 2.91737 2.09516 2.09512 2.92098 2.09825 2.09229 2.89955 2.09807 2.91753 2.09603 2.09678 2.08986 2.08398 2.08774 2.09095 2.09065 2.08915 1.84791 1.72071 1.99578 1.91782 1.92018 1.87377 1.89184 1.85899 1.96692 1.90923 1.90676 1.90562 1.91248 1.85976 1.80416 1.93487 1.87859 1.98557 1.92493 1.92946 1.96960 1.90415 1.90785 1.91171 1.91226 1.85471 1.92653 1.92373 1.93025 1.89351 1.89568 1.89326 1.93765 1.93607 1.94645 1.87819 1.88127 1.88146 -2.32840 2.98796 -1.16130 0.95086 3.13126 -1.02864 1.00098 -1.04371 1.07958 3.10920 0.99770 3.12099 -1.13258 -1.21924 2.96427 0.78488 2.93150 0.83181 -1.34758 0.92971 -1.16997 2.93382 3.13236 -1.02158 0.99976 1.00703 3.13628 -1.12557 -1.02377 1.10547 3.12681 3.07172 0.98032 -1.11316 -1.18709 3.00469 0.91122 0.98987 -1.10153 3.08818 -1.04879 1.03868 3.13612 3.10942 -1.08630 1.01114 1.08134 -3.11438 -1.01694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.002977 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264701e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 2 5 22 4 5 9 10 6 11 12 7 13 8 14 15 16 17 18 19 20 21 1.5395 1.4873 0.9982 1.5445 1.5437 1.1087 1.1087 1.5457 1.1103 1.1072 1.5344 1.1103 1.5439 1.1092 1.1096 1.1059 1.1028 1.1048 1.1065 1.1063 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 7 4 4 4 8 8 14 5 5 5 16 16 17 6 6 6 19 19 20 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 5 22 5 9 10 9 10 10 6 11 12 11 12 12 3 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 105.8793 98.597 114.3517 109.8829 110.015 107.3611 108.3962 106.5096 112.6932 109.3911 109.2506 109.1827 109.5784 106.5575 103.3745 110.8612 107.6372 113.7622 110.2938 110.5432 112.8478 109.1016 109.3109 109.5321 109.5634 106.2705 110.3815 110.2184 110.6021 108.4858 108.6147 108.4769 111.0191 110.9289 111.5213 107.614 107.7886 107.7999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 2 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 3 3 3 13 13 13 4 4 4 14 14 14 15 15 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 22 3 7 13 6 11 12 6 11 12 6 11 12 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -133.3644 171.1906 -66.5443 54.4674 179.4531 -58.8949 57.396 -59.751 61.901 178.1919 57.2081 178.8601 -64.849 -69.8507 169.8435 44.9818 167.966 47.6602 -77.2015 53.2732 -67.0325 168.1058 179.5026 -58.5016 57.3171 57.7326 179.7284 -64.4529 -58.6255 63.3703 179.189 175.9632 56.1425 -63.8082 -68.0445 172.1347 52.1841 56.6836 -63.1372 176.9121 -60.0924 59.5129 179.6868 178.1544 -62.2403 57.9337 61.9512 -178.4435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s4;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451254 0.000000 2.401179 3.656248 0.000000 2.910712 4.212395 1.529004 0.000000 1.427994 2.282944 1.532224 2.560223 0.000000 4.309047 5.680611 2.523904 1.529249 3.907471 0.000000 2.393720 2.689755 2.558557 3.925237 1.522795 5.081606 0.000000 5.249319 6.553027 3.877502 2.520939 5.080368 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-0.00874 -0.09906 -0.08978 0.00837 -0.00729 -0.05452 0.00482 -0.04784 -0.03824 0.01047 -0.06050 -0.00128 0.01215 -0.00933 0.00199 0.01615 -0.02195 0.10117 0.18208 1.30152 -0.26989 -0.00827 -0.17081 0.28378 0.60966 0.00560 0.21246 0.03837 0.10140 0.33449 0.07359 -0.11639 -0.17213 0.03489 -0.09597 0.01301 -0.07422 0.11615 -0.07889 -0.00271 -0.03657 -0.07614 -0.04062 -0.08600 -0.09906 0.10164 0.03936 0.16566 -0.11216 0.05245 -0.12744 0.28407 -0.25060 0.03301 0.29219 -0.00059 0.00263 -0.32322 -0.13156 0.20077 0.57844 0.24458 -0.85361 -0.16945 1.67313 -0.15456 -0.26692 0.19619 0.19988 0.02014 0.10215 0.07602 0.01255 -0.17257 -0.07446 0.09073 0.16308 0.04525 0.01509 -0.03757 0.06259 0.19899 -0.27870 -0.07533 -0.09332 -0.01962 -0.00652 -0.00056 -0.01545 0.01784 0.01561 -0.06377 -0.01494 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13264 0.85897 0.97526 0.94093 0.93117 1.13582 1.26240 0.24276 0.30828 0.41928 1.13264 0.85905 0.98228 0.93248 0.93556 1.21363 1.19619 0.30832 0.37998 0.38869 1.17425 0.81417 0.72634 0.61804 0.85751 0.89742 0.92764 0.04942 0.16134 0.20419 1.17426 0.81424 0.72567 0.59800 0.86558 0.89744 0.91510 0.03708 0.14975 0.18298 1.17441 0.81399 0.75225 0.50233 0.91177 0.75974 0.89538 0.04314 0.00855 0.12025 1.17426 0.81427 0.72616 0.58900 0.86525 0.89224 0.91798 0.05525 0.13531 0.19069 1.17420 0.81428 0.72771 0.67457 0.90727 0.90045 0.92786 0.18297 0.17344 0.23581 1.17422 0.81433 0.72663 0.67008 0.90075 0.90128 0.92119 0.18122 0.18520 0.22545 0.51573 0.27699 0.51510 0.27531 0.51911 0.29594 0.51657 0.25691 0.52428 0.29079 0.51912 0.27711 0.51961 0.28527 0.51383 0.28435 0.51127 0.24043 0.51123 0.26042 0.51568 0.27399 0.51530 0.27043 0.51619 0.26565 0.50092 0.14462 -1.1705 0.4969 -1.9248 2.3070 -55.9811 -48.5914 -49.8288 -0.0697 -4.2242 3.1055 -4.5140 2.8757 1.6383 -0.0697 -4.2242 3.1055 3.2999 -14.7395 1.6193 11.5760 1.9258 -6.8303 6.8172 -3.4249 -5.9380 8.4957 -1777.1265 -305.0777 -100.7320 -29.1046 -24.0426 -48.5398 0.1284 3.7586 0.0864 -333.6179 -294.7508 -67.9581 16.1375 -14.8101 -12.0392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s4;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.539529 0.000000 2.378487 3.738518 0.000000 3.007405 4.316586 1.544501 0.000000 1.487265 2.415590 1.543723 2.595153 0.000000 4.372253 5.781582 2.572316 1.545720 3.966899 0.000000 2.488286 2.929986 2.578036 3.959235 1.534382 5.144959 0.000000 5.401268 6.690654 3.952534 2.574114 5.169093 1.543889 6.490238 0.000000 3.336241 4.550160 1.108715 2.186209 2.152616 2.821797 2.702638 4.255101 0.000000 2.527221 4.007902 1.108703 2.187898 2.166236 2.803864 2.869745 4.249231 1.776826 0.000000 3.465264 4.502649 2.181081 1.110346 2.837930 2.179449 4.204064 2.798414 2.529920 3.101619 0.000000 2.659641 3.912857 2.176919 1.107193 2.822907 2.182224 4.296362 2.810394 3.096271 2.547910 1.777479 0.000000 2.108379 2.555517 2.191955 2.752095 1.110262 4.225080 2.186919 5.219229 2.611880 3.086693 2.546923 2.998849 0.000000 4.442089 5.946209 2.800203 2.177526 4.243560 1.109173 5.298501 2.181493 3.153975 2.574363 3.092809 2.530548 4.745942 0.000000 4.961557 6.346019 2.794302 2.180535 4.246536 1.109571 5.212943 2.182193 2.587436 3.111270 2.536942 3.095862 4.470744 1.775114 0.000000 3.446573 3.874702 2.904338 4.259371 2.181586 5.321589 1.105912 6.679906 2.594589 3.365969 4.334605 4.823793 2.510726 5.593112 5.165425 0.000000 2.716342 2.536849 3.521772 4.766034 2.177177 6.073147 1.102806 7.336926 3.754514 3.812409 4.919024 4.939417 2.548150 6.244895 6.219125 1.792380 0.000000 2.783556 3.435113 2.784202 4.282538 2.183545 5.266918 1.104791 6.705415 2.921661 2.638166 4.765530 4.587658 3.105841 5.194023 5.338277 1.795442 1.791369 0.000000 5.711304 6.857174 4.276630 2.843427 5.335878 2.198490 6.679681 1.106486 4.470233 4.813830 2.614389 3.178031 5.157696 3.108263 2.547759 6.762549 7.477167 7.057578 0.000000 5.259011 6.481777 4.277223 2.837446 5.329344 2.197227 6.743252 1.106327 4.819778 4.480765 3.155805 2.622180 5.394953 2.547547 3.108019 7.093056 7.494555 6.945043 1.785812 0.000000 6.363323 7.711613 4.770546 3.537979 6.104377 2.204107 7.340368 1.105536 4.947152 4.932072 3.816731 3.824584 6.224322 2.528372 2.531167 7.478824 8.246120 7.461734 1.787161 1.787162 0.000000 1.956024 0.998216 4.187242 4.434229 3.057996 5.879260 3.846231 6.587236 5.103571 4.463397 4.587319 3.816243 3.054311 6.061858 6.573383 4.764803 3.524061 4.333367 6.737060 6.230803 7.629887 0.000000 3.9022905 0.7802592 0.6825661 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2792 LenP2D= 9849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.05D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.662571861749 -386.739417988405 -0.076846126656 -386.884958366742 -0.145540378337 -386.883247887704 0.001710479038 -386.889442502041 -0.006194614337 -386.889535526414 -0.000093024373 -386.889540458395 -0.000004931981 -386.889579047564 -0.000038589169 -386.889579086476 -0.000000038913 -386.889579105525 -0.000000019049 -386.889579113148 -0.000000007622 -386.889579113558 -0.000000000410 -386.889579113616 -0.000000000059 -386.889579113614 0.000000000002 -386.889579114 14 3.855744738689e+02 -1.704798936314e+03 5.319366051674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18342731. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60529048e-01 1.95507909e-01 -7.57291411e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034740524 -0.008814835 0.032260517 0.034359463 -0.009777083 0.000396626 0.003356461 -0.008643258 0.006427279 -0.000224018 0.004311140 0.002926306 -0.000854977 0.031854308 -0.007964937 0.001152116 -0.003647370 -0.002922100 0.003375040 0.010972815 -0.002392105 -0.006114817 0.000318725 0.000881898 0.001684818 0.005538306 -0.003773565 0.001273529 0.003052954 0.006695073 -0.000952677 -0.002498591 -0.008215260 0.002378672 -0.005537808 0.002382320 -0.000639385 -0.001806481 -0.011796621 0.001599795 0.002969457 0.007280617 -0.000720788 0.007984496 -0.002773390 -0.002010818 0.007218489 -0.001965087 0.002917970 -0.003295867 -0.002256334 -0.002025948 0.000464391 0.006300159 -0.000999251 -0.002511190 -0.006905454 0.000590663 -0.006533483 0.002860171 -0.008074673 0.000397516 0.001320927 0.004669348 -0.022016631 -0.018767039 0.034740524 0.010070847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.902748965097 -386.902763669453 -0.000014704356 -386.902762767287 0.000000902166 -386.902763757800 -0.000000990513 -386.902763783193 -0.000000025393 -386.902763784043 -0.000000000850 -386.902763784067 -0.000000000024 -386.902763784078 -0.000000000011 -386.902763784 8 3.849386454267e+02 -1.686585726363e+03 5.233481950409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18341098. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 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 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 -18.804335 -18.800768 -9.947975 -9.896322 -9.889330 -9.887426 -9.879716 -9.878851 -0.987111 -0.830811 -0.719670 -0.681000 -0.639242 -0.574237 -0.516498 -0.512256 -0.458420 -0.419355 -0.405554 -0.393564 -0.371705 -0.356021 -0.350516 -0.336809 -0.332300 -0.323738 -0.304195 -0.290354 -0.286698 -0.276828 -0.273393 -0.251681 -0.194617 -0.062927 0.055182 0.087172 0.092751 0.103946 0.113251 0.114124 0.139981 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0.991972 1.055629 1.186118 0.952864 1.076655 1.079817 1.288495 1.209541 1.067258 1.342417 1.564483 1.604782 1.570403 1.172891 1.412956 1.265333 1.245927 1.780061 1.425792 1.562893 1.875649 1.622938 1.845144 2.352941 2.219712 2.255395 2.375010 1.872405 2.134274 2.226551 2.317092 2.152930 2.520523 2.329488 2.674800 3.075052 3.059431 2.699657 2.978553 2.993449 2.968073 3.081175 2.752060 2.979923 2.745569 2.566466 2.577147 2.622093 2.579884 2.609883 2.657853 2.636369 2.632889 2.916157 2.723495 3.174736 4.385026 4.898175 57.416285 57.413946 57.405625 57.382837 57.381291 57.375172 105.854380 105.846780 3.849386454267D+02 PT488.900S 2017-07-14T23:29:02.000+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 O O C C C C C C H H H H H H H H H H H H H H -0.207509 -0.328834 -0.430307 -0.360084 0.018194 -0.360411 -0.718555 -0.700336 0.207279 0.209593 0.184953 0.226517 0.184924 0.203771 0.195113 0.201827 0.248303 0.228348 0.210327 0.214273 0.218155 0.354458 0.00000 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13279 0.85888 0.98520 0.94646 0.97314 1.10459 1.18861 0.29100 0.33206 0.41075 1.13271 0.85906 0.98373 0.93960 0.97496 1.01951 1.31067 0.36456 0.26709 0.51405 1.17429 0.81418 0.72586 0.63220 0.85105 0.89509 0.91618 0.05175 0.16230 0.19362 1.17430 0.81425 0.72494 0.60973 0.85686 0.89653 0.90148 0.03926 0.16464 0.16551 1.17452 0.81401 0.75266 0.53448 0.88836 0.75148 0.88386 0.02607 0.01528 0.11443 1.17431 0.81429 0.72455 0.60717 0.85431 0.89003 0.90515 0.05504 0.14569 0.17806 1.17423 0.81432 0.72650 0.68919 0.90491 0.89125 0.92324 0.19130 0.17356 0.22100 1.17426 0.81436 0.72493 0.68494 0.89063 0.89734 0.91133 0.17965 0.19572 0.22189 0.51057 0.29258 0.50995 0.27522 0.51326 0.30649 0.51240 0.27135 0.51529 0.28666 0.51386 0.28808 0.51409 0.29557 0.50869 0.29024 0.50753 0.24045 0.50901 0.27156 0.51092 0.28003 0.51079 0.27763 0.51131 0.27265 0.48739 0.15462 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 O O C C C C C C H H H H H H H H H H H H H H -0.223478 -0.365942 -0.416518 -0.347510 0.044852 -0.348616 -0.709516 -0.695063 0.196844 0.214824 0.180249 0.216250 0.198051 0.198062 0.190336 0.201067 0.252016 0.219428 0.209056 0.211578 0.216043 0.357988 0.00000 -4.94570920e-01 3.02757782e-02 -4.15215977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2571 0.0770 -1.0554 1.6432 -56.2579 -45.1980 -51.2455 -1.0598 -2.0487 1.0302 -5.3574 5.7024 -0.3450 -1.0598 -2.0487 1.0302 0.0113 -26.8019 3.4954 19.9628 -2.7431 -1.0774 3.3230 -1.0461 -1.8743 3.4084 -1822.3921 -295.5216 -108.6103 -35.2470 -7.1946 -76.9255 -3.1755 10.3601 -1.1325 -322.4152 -314.8535 -77.8339 3.9491 -4.9478 -6.1208 0 -386.9027638 6.483E-9 1.367E-5 -3.9831032,4.2396197,-0.2565165,-0.7879281,-1.5231785,0.7659527 C01 [X(C6H14O2)] -0.4945709 0.0302758 -0.415216 @ -0.000037426 -0.000012172 0.000033882 0.000039143 -0.000028340 -0.000017379 -0.000037199 0.000002231 0.000016247 0.000003797 0.000014692 0.000003947 0.000032211 0.000036851 -0.000028196 -0.000001610 -0.000007336 -0.000010006 0.000012490 -0.000012321 -0.000013913 -0.000004411 0.000011848 0.000002771 0.000003981 -0.000004806 -0.000006545 0.000003812 0.000001816 -0.000009353 -0.000000182 -0.000003787 0.000002084 -0.000002091 0.000004302 0.000000751 -0.000007076 -0.000013525 0.000009692 0.000001319 0.000007474 -0.000002145 0.000003516 0.000004822 0.000004190 0.000002008 -0.000005602 0.000004210 -0.000002144 -0.000002018 0.000003545 -0.000000040 -0.000009790 -0.000002976 -0.000000640 0.000001982 0.000003421 -0.000004764 0.000008413 -0.000000254 0.000000361 0.000004745 -0.000002407 -0.000005054 0.000000519 0.000008435 104.063 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s4;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000141084 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s4;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8520.inp" -scrdir="/scratch/" chk=000141084-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000072 0.000017 0.005573 0.001684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421748e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.3961192737 108 248 108 33 33 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 22 22 22 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 0 104.063 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s4;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.539528 0.000000 2.378488 3.738518 0.000000 3.007406 4.316586 1.544501 0.000000 1.487265 2.415590 1.543724 2.595153 0.000000 4.372252 5.781581 2.572315 1.545719 3.966899 0.000000 2.488287 2.929987 2.578037 3.959235 1.534382 5.144959 0.000000 5.401269 6.690654 3.952534 2.574114 5.169093 1.543889 6.490238 0.000000 3.336242 4.550160 1.108715 2.186208 2.152616 2.821796 2.702638 4.255100 0.000000 2.527221 4.007902 1.108703 2.187898 2.166235 2.803864 2.869744 4.249232 1.776826 0.000000 3.465265 4.502649 2.181081 1.110347 2.837931 2.179449 4.204064 2.798414 2.529919 3.101620 0.000000 2.659642 3.912857 2.176919 1.107193 2.822907 2.182224 4.296363 2.810394 3.096270 2.547911 1.777479 0.000000 2.108379 2.555518 2.191956 2.752096 1.110262 4.225080 2.186919 5.219230 2.611880 3.086693 2.546924 2.998850 0.000000 4.442089 5.946209 2.800202 2.177526 4.243560 1.109172 5.298501 2.181493 3.153975 2.574363 3.092809 2.530548 4.745943 0.000000 4.961558 6.346019 2.794302 2.180536 4.246536 1.109571 5.212943 2.182194 2.587436 3.111270 2.536942 3.095862 4.470745 1.775114 0.000000 3.446574 3.874703 2.904338 4.259371 2.181587 5.321588 1.105912 6.679906 2.594589 3.365969 4.334605 4.823793 2.510726 5.593112 5.165425 0.000000 2.716342 2.536850 3.521773 4.766034 2.177178 6.073147 1.102806 7.336927 3.754514 3.812408 4.919025 4.939417 2.548150 6.244895 6.219125 1.792380 0.000000 2.783556 3.435113 2.784202 4.282538 2.183545 5.266917 1.104790 6.705415 2.921661 2.638165 4.765529 4.587658 3.105841 5.194023 5.338277 1.795442 1.791368 0.000000 5.711304 6.857174 4.276630 2.843428 5.335878 2.198490 6.679681 1.106486 4.470233 4.813831 2.614390 3.178030 5.157697 3.108263 2.547760 6.762549 7.477168 7.057578 0.000000 5.259011 6.481777 4.277222 2.837445 5.329343 2.197227 6.743252 1.106327 4.819777 4.480765 3.155805 2.622179 5.394953 2.547547 3.108020 7.093056 7.494555 6.945042 1.785812 0.000000 6.363323 7.711613 4.770545 3.537979 6.104377 2.204107 7.340368 1.105536 4.947152 4.932073 3.816731 3.824584 6.224323 2.528371 2.531167 7.478823 8.246120 7.461734 1.787161 1.787163 0.000000 1.956024 0.998215 4.187243 4.434229 3.057996 5.879260 3.846231 6.587237 5.103572 4.463398 4.587320 3.816244 3.054311 6.061858 6.573384 4.764803 3.524062 4.333367 6.737061 6.230803 7.629888 0.000000 C6H14O2 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 0 104.063 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s4;s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.9022896 0.7802592 0.6825660 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= 2926 NPrTT= 14406 LenC2= 2792 LenP2D= 9849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.05D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.691712510634 -386.758899011520 -0.067186500885 -386.886301592214 -0.127402580695 -386.886755987659 -0.000454395445 -386.902611317078 -0.015855329419 -386.902702807745 -0.000091490668 -386.902711799294 -0.000008991549 -386.902772620538 -0.000060821244 -386.902772451123 0.000000169415 -386.902772754052 -0.000000302929 -386.902772755786 -0.000000001734 -386.902772771252 -0.000000015466 -386.902772771448 -0.000000000196 -386.902772771464 -0.000000000015 -386.902772771 14 3.849386238238e+02 -1.686585698367e+03 5.233481824976e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18341066. IVT= 55066 IEndB= 55066 NGot= 402653184 MDV= 385272678 LenX= 385272678 LenY= 385260573 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18339345. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.59D-15 1.45D-09 XBig12= 7.69D+01 2.07D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.59D-15 1.45D-09 XBig12= 3.04D+01 1.77D+00. 66 vectors produced by pass 2 Test12= 3.59D-15 1.45D-09 XBig12= 4.36D-02 3.34D-02. 65 vectors produced by pass 3 Test12= 3.59D-15 1.45D-09 XBig12= 6.74D-06 2.71D-04. 24 vectors produced by pass 4 Test12= 3.59D-15 1.45D-09 XBig12= 3.09D-10 4.67D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.45D-09 XBig12= 2.67D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 290 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.991 2.888 76.311 -2.393 -1.013 61.032 124.621 12.913 119.788 -8.020 -0.096 104.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.800S 2017-07-14T23:32:58.000+02:00 -18.80433 -18.80077 -9.94798 -9.89632 -9.88933 -9.88743 -9.87972 -9.87885 -0.98711 -0.83081 -0.71967 -0.68100 -0.63924 -0.57424 -0.51650 -0.51226 -0.45842 -0.41936 -0.40555 -0.39356 -0.37171 -0.35602 -0.35052 -0.33681 -0.33230 -0.32374 -0.30420 -0.29035 -0.28670 -0.27683 -0.27339 -0.25168 -0.19462 -0.06293 0.05518 0.08717 0.09275 0.10395 0.11325 0.11413 0.13998 0.14555 0.15487 0.15777 0.16284 0.17774 0.18527 0.18981 0.19674 0.21288 0.21505 0.21961 0.24380 0.25437 0.26591 0.27871 0.28808 0.30776 0.31444 0.32111 0.34008 0.35240 0.37617 0.38294 0.40620 0.43408 0.44986 0.47252 0.49182 0.51181 0.53347 0.58336 0.60819 0.65807 0.71742 0.74880 0.79224 0.84657 0.86908 0.88069 0.92389 0.94395 0.97366 0.99728 1.00327 1.01270 1.04395 1.07373 1.08418 1.10927 1.12902 1.15706 1.17660 1.18994 1.20132 1.25509 1.30825 1.45152 1.52499 1.67905 22.47184 22.56059 22.61218 22.64283 22.65890 22.68186 41.40237 41.46906 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 O O C C C C C C H H H H H H H H H H H H H H -0.223468 -0.365934 -0.416486 -0.347514 0.044771 -0.348626 -0.709492 -0.695046 0.196840 0.214820 0.180249 0.216250 0.198075 0.198062 0.190336 0.201067 0.252017 0.219425 0.209053 0.211573 0.216039 0.357988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.223468 -0.007946 -0.004827 0.048986 0.242846 0.039773 -0.036983 -0.058381 0.00000 4.90252313e-01 2.15187922e-02 4.20833687e-01 9.09907001e+01 2.88792134e+00 7.63112966e+01 -2.39269746e+00 -1.01293059e+00 6.10321573e+01 -7.4055 -0.0007 -0.0001 0.0001 7.2809 13.0887 54.2133 65.0873 86.8208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2113 65.0525 86.8146 122.1614 130.4337 152.0868 213.9511 222.6672 253.0987 276.7787 310.9071 399.8071 479.7639 502.1297 719.0247 749.7814 814.0126 841.8257 887.8109 895.7201 913.3049 1002.6727 1032.6454 1055.5971 1081.2472 1113.8043 1133.2421 1156.7539 1209.5980 1246.3061 1251.9012 1281.7850 1290.1377 1304.1477 1323.4571 1349.0150 1360.1359 1384.9388 1389.0300 1446.3464 1462.1282 1467.4775 1475.8597 1476.5742 1480.6501 1487.0123 2960.8636 2967.0406 2972.3845 2972.7305 2980.2766 2987.0704 3005.4437 3023.4861 3048.8613 3069.5742 3072.1239 3082.6103 3103.2705 3498.8297 1.6682 3.2432 4.4740 1.6678 1.4830 2.7095 1.0708 1.1396 2.7729 2.7726 4.1381 2.6673 2.6730 3.3710 1.2323 1.4499 1.6805 11.6228 2.0414 1.5731 1.4319 1.4650 2.9700 1.8752 2.2016 1.7930 2.4656 2.0157 1.3907 1.2272 1.2984 1.2076 1.0626 1.3014 1.2383 1.5103 1.6737 1.2327 1.2191 1.0767 1.0523 1.0662 1.0687 1.0426 1.0485 1.0808 1.0600 1.0621 1.0491 1.0606 1.0703 1.0370 1.0961 1.1001 1.1028 1.1008 1.0993 1.0992 1.0995 1.0682 0.0029 0.0081 0.0199 0.0147 0.0149 0.0369 0.0289 0.0333 0.1047 0.1251 0.2357 0.2512 0.3625 0.5008 0.3754 0.4802 0.6561 4.8530 0.9480 0.7436 0.7037 0.8678 1.8660 1.2311 1.5165 1.3105 1.8656 1.5892 1.1989 1.1231 1.1989 1.1690 1.0421 1.3041 1.2779 1.6194 1.8243 1.3931 1.3858 1.3270 1.3255 1.3528 1.3715 1.3393 1.3544 1.4081 5.4753 5.5088 5.4611 5.5221 5.6012 5.4516 5.8332 5.9252 6.0399 6.1111 6.1128 6.1539 6.2384 7.7048 0.2955 0.4431 3.6937 59.3321 71.8822 15.7154 1.0783 0.5485 5.9330 1.1530 3.1483 3.5050 1.4598 9.8747 5.2932 8.4673 2.3398 10.0702 8.8302 0.3968 2.7461 10.4626 1.6264 15.8055 2.7677 8.4291 9.2399 8.4297 13.7652 33.1264 7.7975 4.0563 0.7675 3.3145 7.7415 5.0776 4.6593 32.2919 7.0202 3.6306 12.6166 0.1284 4.1968 12.9068 10.2959 17.0097 5.0156 28.6338 27.4030 23.1626 73.4358 29.5709 11.0241 1.5711 35.5632 92.1636 53.6391 47.8810 19.5292 11.1315 8 8 6 6 6 6 6 6 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