Gaussian 09 GINC-KIMIK2032 CBGUSER 000037508 EM64L-G09RevD.01 6-May-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:7,4,5,8,6,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:20OO1CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23503.inp" -scrdir="/scratch/" chk=000037508.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 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 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 3 8 6 4 5 6 9 10 11 12 13 14 7 15 16 17 18 19 20 1.4208 1.4214 1.2325 1.5291 1.5258 1.5336 1.0955 1.0964 1.0961 1.0952 1.0958 1.0961 1.51 1.0924 1.0939 1.0923 1.0929 1.0951 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 9 9 10 3 3 3 12 12 13 2 2 3 6 6 6 15 15 16 1 1 1 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 5 6 5 6 6 9 10 11 10 11 11 12 13 14 13 14 14 3 7 7 15 16 17 16 17 17 18 19 20 19 20 20 111.5531 108.322 108.2486 108.7565 110.3747 111.1655 109.8964 113.1342 110.7617 111.154 106.1489 107.2578 108.1137 111.6837 111.4679 110.7368 108.2006 108.5009 106.032 121.8801 120.1913 117.9064 110.4554 109.3372 109.7936 108.0431 110.1998 108.9726 114.069 106.8776 111.5869 106.6659 110.8918 106.231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 2 2 2 3 3 3 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 3 3 3 8 8 8 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 4 5 6 18 19 20 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 2 7 2 7 2 7 15 16 17 15 16 17 -60.9454 179.3612 59.9937 -52.3865 -170.0163 74.2514 72.4626 -168.4969 -48.2842 -169.1869 -50.1465 70.0663 -46.9722 72.0682 -167.7191 -174.5907 -53.4222 64.3664 67.0139 -171.8175 -54.0289 -55.9443 65.2242 -176.9872 -120.8893 60.8213 -1.7141 179.9966 120.7774 -57.5119 136.1409 17.3748 -102.1292 -45.5396 -164.3058 76.1902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2593 LenP2D= 9606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.20D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00339 0.00389 0.00435 0.00534 0.01380 0.02755 0.04908 0.05480 0.05591 0.05756 0.05835 0.06085 0.06891 0.07274 0.08037 0.10088 0.10659 0.14687 0.15858 0.15964 0.16001 0.16002 0.16006 0.16020 0.16052 0.16087 0.16231 0.16248 0.16705 0.17066 0.18173 0.24243 0.25397 0.26606 0.29154 0.29483 0.30611 0.31935 0.33867 0.34086 0.34120 0.34149 0.34194 0.34232 0.34268 0.34394 0.34445 0.34522 0.34591 0.36483 0.41773 0.42768 0.89786 RFO step: Lambda=-3.18553752D-08. 1 2 3 0.00127933 0.00000174 0.00000000 0.00000169 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.81587 2.77418 2.38042 2.90882 2.91749 2.95202 2.08368 2.08406 2.08669 2.08670 2.08392 2.08563 2.87841 2.08283 2.08202 2.09348 2.09831 2.08165 2.09182 2.01160 1.96013 1.80394 1.89932 1.94463 1.94439 1.90574 1.95675 1.92040 1.90951 1.86355 1.91139 1.90114 1.93533 1.93371 1.90278 1.90643 1.89888 1.88570 2.11326 2.12630 2.04346 1.94144 1.91793 1.90437 1.93999 1.87921 1.87912 1.95878 1.83714 1.95445 1.90627 1.90014 1.90537 -0.98690 -3.08492 1.17422 -1.00420 -3.07583 1.13911 1.22711 -2.98496 -0.89692 -3.04167 -0.97055 1.11749 -0.90869 1.16243 -3.03271 -3.06314 -0.94315 1.12984 1.11147 -3.05173 -0.97874 -1.04366 1.07633 -3.13387 -2.32104 0.83961 -0.15059 3.01006 2.00469 -1.11785 2.61071 0.45479 -1.60179 -0.55009 -2.70601 1.52059 0.00007 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00021 -0.00003 -0.00009 -0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 -0.00006 0.00002 -0.00005 -0.00014 0.00000 0.00010 -0.00005 0.00000 -0.00002 -0.00002 0.00006 -0.00003 0.00009 -0.00001 -0.00006 -0.00006 0.00005 0.00002 0.00006 -0.00007 -0.00001 -0.00006 -0.00004 0.00003 0.00001 0.00005 0.00001 0.00000 -0.00013 0.00011 -0.00004 0.00002 0.00002 -0.00017 -0.00004 0.00017 -0.00001 0.00090 0.00084 0.00084 0.00240 0.00242 0.00251 -0.00076 -0.00075 -0.00079 -0.00064 -0.00063 -0.00067 -0.00068 -0.00067 -0.00071 0.00013 0.00010 0.00008 0.00007 0.00004 0.00002 0.00011 0.00008 0.00006 0.00017 0.00020 0.00012 0.00015 0.00009 0.00012 0.00040 0.00051 0.00056 0.00037 0.00048 0.00053 0.00003 -0.00002 0.00000 -0.00005 -0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00019 0.00005 -0.00004 0.00012 -0.00004 0.00000 0.00003 0.00013 -0.00008 -0.00012 0.00004 -0.00009 0.00000 0.00007 -0.00002 0.00004 0.00000 0.00007 -0.00010 0.00003 0.00004 -0.00002 -0.00005 0.00005 0.00005 -0.00007 0.00001 -0.00012 0.00004 -0.00003 0.00013 -0.00005 -0.00039 -0.00027 -0.00014 0.00026 0.00036 0.00047 -0.00067 -0.00075 -0.00061 -0.00088 -0.00097 -0.00082 -0.00088 -0.00096 -0.00082 -0.00012 -0.00021 -0.00016 -0.00008 -0.00016 -0.00012 -0.00018 -0.00027 -0.00022 -0.00061 -0.00057 -0.00039 -0.00036 -0.00038 -0.00035 0.00050 0.00043 0.00056 0.00047 0.00040 0.00053 0.00022 0.00019 -0.00003 -0.00014 -0.00010 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00005 0.00002 -0.00001 -0.00008 0.00003 -0.00006 -0.00015 0.00008 -0.00009 -0.00001 -0.00004 0.00011 -0.00007 0.00007 -0.00001 0.00022 -0.00009 -0.00018 -0.00002 -0.00004 0.00002 0.00012 -0.00008 0.00003 -0.00005 0.00003 -0.00007 0.00004 0.00009 -0.00001 -0.00005 -0.00008 0.00016 -0.00012 0.00003 -0.00010 -0.00013 -0.00006 0.00030 -0.00006 0.00051 0.00058 0.00070 0.00266 0.00278 0.00298 -0.00143 -0.00150 -0.00140 -0.00152 -0.00160 -0.00149 -0.00156 -0.00163 -0.00153 0.00001 -0.00011 -0.00008 -0.00001 -0.00013 -0.00010 -0.00007 -0.00019 -0.00017 -0.00044 -0.00038 -0.00027 -0.00020 -0.00029 -0.00023 0.00090 0.00094 0.00112 0.00084 0.00088 0.00106 2.81609 2.77437 2.38039 2.90868 2.91740 2.95195 2.08369 2.08408 2.08670 2.08668 2.08395 2.08564 2.87841 2.08278 2.08204 2.09347 2.09823 2.08168 2.09176 2.01145 1.96022 1.80385 1.89932 1.94459 1.94449 1.90567 1.95682 1.92040 1.90973 1.86346 1.91121 1.90112 1.93530 1.93373 1.90291 1.90635 1.89891 1.88565 2.11329 2.12623 2.04350 1.94153 1.91792 1.90432 1.93992 1.87937 1.87900 1.95881 1.83704 1.95432 1.90621 1.90044 1.90531 -0.98638 -3.08434 1.17492 -1.00154 -3.07305 1.14209 1.22568 -2.98647 -0.89832 -3.04319 -0.97215 1.11600 -0.91025 1.16079 -3.03424 -3.06314 -0.94326 1.12975 1.11145 -3.05186 -0.97884 -1.04373 1.07614 -3.13403 -2.32148 0.83924 -0.15085 3.00986 2.00439 -1.11808 2.61161 0.45573 -1.60067 -0.54925 -2.70513 1.52165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.006071 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.645497e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 3 8 6 4 5 6 9 10 11 12 13 14 7 15 16 17 18 19 20 1.4901 1.468 1.2597 1.5393 1.5439 1.5621 1.1026 1.1028 1.1042 1.1042 1.1028 1.1037 1.5232 1.1022 1.1018 1.1078 1.1104 1.1016 1.1069 -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 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 3 1 1 1 4 4 5 3 3 3 9 9 10 3 3 3 12 12 13 2 2 3 6 6 6 15 15 16 1 1 1 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 5 6 5 6 6 9 10 11 10 11 11 12 13 14 13 14 14 3 7 7 15 16 17 16 17 17 18 19 20 19 20 20 115.2561 112.3074 103.3584 108.8231 111.4193 111.4051 109.1907 112.1136 110.0309 109.4069 106.7737 109.5145 108.9273 110.8864 110.7933 109.0213 109.2306 108.7981 108.0426 121.0806 121.8283 117.0818 111.2364 109.8892 109.1126 111.1535 107.6708 107.6656 112.2296 105.2604 111.9815 109.2215 108.8701 109.1698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 2 2 2 3 3 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 3 3 3 8 8 8 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 4 5 6 18 19 20 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 2 7 2 7 2 7 15 16 17 15 16 -56.5449 -176.7526 67.2779 -57.5366 -176.2321 65.2664 70.3081 -171.0257 -51.3896 -174.2747 -55.6085 64.0276 -52.0639 66.6023 -173.7616 -175.5052 -54.0387 64.7348 63.6824 -174.8512 -56.0777 -59.7972 61.6692 -179.5573 -132.9856 48.1063 -8.628 172.4639 114.86 -64.0481 149.5829 26.0575 -91.7759 -31.5177 -155.0431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:7,4,5,8,6,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:20OO1CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.365633 0.000000 1.420793 2.422233 0.000000 2.392185 2.762972 1.529062 0.000000 2.388421 3.464216 1.525838 2.508145 0.000000 2.402423 1.232473 1.533550 2.526483 2.504521 0.000000 3.019033 2.381353 2.607572 3.926397 3.065542 1.509992 0.000000 1.421395 3.396104 2.350064 2.804430 3.679523 2.805476 3.509096 0.000000 2.793656 2.591479 2.203267 1.095499 3.477816 2.722131 4.182166 2.630548 0.000000 3.342239 2.879932 2.174579 1.096437 2.686072 2.881226 4.288222 3.852368 1.752270 0.000000 2.579138 3.838581 2.179218 1.096059 2.850443 3.476910 4.760533 3.042465 1.764627 1.775044 0.000000 3.351550 3.434307 2.182286 2.831348 1.095152 2.735984 3.335013 4.514288 3.780466 2.570154 3.332751 0.000000 2.616516 3.935864 2.180131 3.469359 1.095850 2.807753 2.792807 3.961679 4.345001 3.741794 3.799169 1.774810 0.000000 2.690536 4.369222 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-0.18206 0.05123 0.49911 0.13940 -0.05547 0.09931 0.42418 0.00971 0.96833 -0.27064 0.04622 -0.50272 0.20703 -0.80555 -0.42072 0.39384 0.67419 0.47387 0.31068 -0.08638 0.12549 0.07161 0.23240 0.04974 0.09042 -0.26487 -0.11315 -0.18614 -1.05860 -0.01159 0.32098 0.09493 0.39196 -0.22144 -1.39707 -1.59771 -0.26589 0.21518 -0.58229 0.97891 0.02592 1.42365 0.29595 0.55970 -0.79355 -0.51540 0.15510 0.35402 0.72488 -0.16030 0.02948 -0.03892 -0.17141 0.10993 -0.01766 -0.02470 -0.02532 -0.01476 0.01277 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 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 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 1.13230 0.85943 0.93996 0.90665 1.25840 0.99739 1.19511 0.42288 0.15244 0.38782 1.13250 0.85916 0.97658 0.85010 1.26765 0.97939 1.13785 0.38529 0.34574 0.24199 1.17441 0.81390 0.75048 0.43100 0.84282 0.83253 0.86916 0.00034 -0.05050 0.00733 1.17419 0.81429 0.72491 0.69299 0.91258 0.93421 0.88996 0.22086 0.24823 0.15261 1.17419 0.81424 0.72597 0.70755 0.93909 0.88156 0.91544 0.24380 0.15842 0.20214 1.17466 0.81379 0.79762 0.36798 0.89570 0.67651 0.88181 0.07535 0.16933 0.02372 1.17415 0.81426 0.72768 0.70134 0.92108 0.93155 0.90948 0.20102 0.22367 0.18049 1.17425 0.81429 0.74559 0.67885 0.97024 0.77807 0.92969 0.19965 0.08826 0.19030 0.51339 0.24080 0.51210 0.25841 0.51140 0.25818 0.51216 0.26394 0.51353 0.24566 0.51087 0.24920 0.50839 0.23358 0.50865 0.24041 0.50828 0.24291 0.52016 0.25519 0.51782 0.24660 0.51942 0.25123 0.5910 0.1040 1.2582 1.3940 -51.6177 -44.6826 -54.0361 -1.6264 -6.8772 -0.0987 -1.5055 5.4295 -3.9240 -1.6264 -6.8772 -0.0987 -2.8159 -6.0589 0.9839 1.4731 -1.0733 3.5819 1.8842 1.1625 0.4547 1.7805 -512.5832 -393.8853 -330.5526 0.0619 6.0514 -9.4808 -6.8698 14.6424 -0.5137 -141.1374 -151.4045 -117.7096 -0.4740 11.5386 -4.4668 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:7,4,5,8,6,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:20OO1CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.532900 0.000000 1.490096 2.461451 0.000000 2.516152 2.802987 1.539280 0.000000 2.380537 3.465612 1.543872 2.547280 0.000000 2.482487 1.259666 1.562140 2.562187 2.531672 0.000000 2.960011 2.435288 2.631904 3.960316 3.141519 1.523190 0.000000 1.468031 3.798964 2.498433 3.000008 3.757373 3.049485 3.550283 0.000000 2.888800 2.716792 2.205231 1.102636 3.517393 2.775788 4.194321 2.815747 0.000000 3.458224 2.787919 2.179121 1.102840 2.758892 2.859699 4.317967 4.050834 1.770293 0.000000 2.702411 3.895802 2.172154 1.104230 2.817828 3.513341 4.779926 3.215316 1.802380 1.795997 0.000000 3.369736 3.405226 2.195095 2.838184 1.104233 2.777984 3.493905 4.644476 3.821083 2.599857 3.247282 0.000000 2.570207 3.901027 2.192808 3.506607 1.102762 2.791539 2.819081 3.992293 4.369138 3.797347 3.793482 1.799324 0.000000 2.636689 4.382231 2.170786 2.748272 1.103670 3.490874 4.147304 4.002877 3.792748 3.034016 2.565610 1.795226 1.785523 0.000000 2.490199 3.284577 2.736714 4.185207 3.204781 2.179709 1.102186 3.083722 4.445096 4.759243 4.813993 3.851558 2.693017 4.036753 0.000000 3.806654 2.606167 3.525428 4.678252 4.202258 2.162365 1.101758 4.059345 4.696609 5.000273 5.583559 4.464554 3.915661 5.216464 1.817999 0.000000 3.622067 2.968884 3.103064 4.460694 3.083418 2.156938 1.107821 4.479553 4.887985 4.625870 5.245062 3.211891 2.571455 4.135757 1.784197 1.783793 0.000000 2.149750 3.289915 2.784887 3.351789 4.170891 2.724352 3.103783 1.110379 2.958755 4.270484 3.864252 4.920378 4.340493 4.657744 2.805808 3.337127 4.161539 0.000000 2.054221 4.809404 3.396133 4.002686 4.429806 3.963480 4.153444 1.101562 3.873060 5.073465 4.044106 5.419717 4.476161 4.555602 3.435021 4.631983 5.052492 1.803262 0.000000 2.144051 4.081517 2.837831 2.733559 4.158474 3.578104 4.400553 1.106943 2.333390 3.806451 2.766736 4.958469 4.632049 4.241080 4.088300 4.889889 5.308654 1.803696 1.799879 0.000000 2.1932527 1.7529702 1.5973565 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2591 LenP2D= 9544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.76D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.524935920876 -385.607492274621 -0.082556353745 -385.689607429846 -0.082115155225 -385.199488862806 0.490118567039 -385.705443301106 -0.505954438299 -385.756553502509 -0.051110201403 -385.756880558640 -0.000327056131 -385.756926285963 -0.000045727323 -385.756929924833 -0.000003638870 -385.756972083508 -0.000042158676 -385.756972158230 -0.000000074722 -385.756972149743 0.000000008487 -385.756972202309 -0.000000052566 -385.756972207520 -0.000000005212 -385.756972207540 -0.000000000019 -385.756972207550 -0.000000000011 -385.756972207554 -0.000000000004 -385.756972208 17 3.844597258728e+02 -1.734646336388e+03 5.476709840306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15919450. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32535864e-01 4.09045886e-02 4.95012623e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007898757 -0.004191081 0.035125170 -0.013364625 -0.005477106 -0.038657685 0.000834405 0.023118943 -0.021485262 -0.002305235 0.007559635 -0.013934342 0.001379545 0.001823543 0.009348390 -0.004089198 0.007706241 0.023249382 0.001118973 -0.009417696 -0.000016968 0.017161642 -0.026964064 0.005509446 -0.003296450 -0.003275239 -0.002219193 -0.001844787 0.003835055 -0.002490528 0.004634461 0.002378262 0.005130902 -0.002914503 0.003093711 -0.003906680 -0.003062290 -0.002422346 0.004756927 0.005558335 0.001061830 -0.002440364 0.004680557 0.001077621 0.008763964 -0.005435228 -0.000714523 -0.002463860 -0.001761853 0.006001119 0.005916741 -0.009002493 -0.001786405 -0.006125540 0.002268701 -0.002612227 0.005622243 0.001541287 -0.000795273 -0.009682743 0.038657685 0.010651315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.768535331462 -385.768552622838 -0.000017291376 -385.768552622032 0.000000000806 -385.768552639484 -0.000000017453 -385.768552645804 -0.000000006319 -385.768552646594 -0.000000000790 -385.768552646655 -0.000000000061 -385.768552646652 0.000000000003 -385.768552647 8 3.838698019983e+02 -1.715691371953e+03 5.386553297265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15917908. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 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 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 -18.767814 -18.761507 -9.991424 -9.967479 -9.938267 -9.897658 -9.893902 -9.886610 -0.958194 -0.930935 -0.725599 -0.673015 -0.631036 -0.613960 -0.555210 -0.470592 -0.436299 -0.423312 -0.411865 -0.399685 -0.379263 -0.371369 -0.360895 -0.350732 -0.342816 -0.336791 -0.318003 -0.317787 -0.305654 -0.269150 -0.227007 -0.192432 -0.074518 0.054927 0.077478 0.099465 0.101401 0.116718 0.120195 0.126018 0.137348 0.151327 0.159110 0.160986 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-1.06771 -0.31118 0.35622 0.18259 0.56452 0.17624 1.14848 -1.39278 0.58728 -0.01293 -0.59652 1.14422 -0.74525 -0.53974 0.83885 0.02646 -0.84948 -0.67190 0.19886 0.59956 0.18667 -0.21893 0.11488 -0.03533 -0.16689 0.09038 -0.00614 -0.02431 -0.04077 -0.01113 0.02191 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 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 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 1.13243 0.85934 0.94603 0.92449 1.26688 0.97846 1.15202 0.44541 0.18401 0.40219 1.13255 0.85913 0.97904 0.85950 1.26410 0.98571 1.11326 0.38749 0.36013 0.25285 1.17454 0.81389 0.74833 0.48226 0.83152 0.80173 0.85588 0.03285 -0.02080 0.00155 1.17422 0.81432 0.72496 0.69903 0.91104 0.93000 0.87986 0.21078 0.24242 0.14042 1.17423 0.81425 0.72625 0.70800 0.93484 0.87401 0.90607 0.23621 0.15780 0.19281 1.17475 0.81382 0.79808 0.37708 0.88800 0.66327 0.86576 0.06305 0.17205 0.02853 1.17418 0.81429 0.72594 0.71141 0.92313 0.91965 0.89888 0.20787 0.22253 0.18085 1.17435 0.81435 0.74616 0.68199 0.95230 0.75035 0.93128 0.20034 0.08417 0.19544 0.51024 0.25640 0.50735 0.25851 0.50817 0.26893 0.50857 0.27409 0.51061 0.24931 0.50768 0.25571 0.50376 0.23152 0.50496 0.24640 0.50167 0.25266 0.51310 0.27442 0.51356 0.25274 0.51381 0.26367 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C H H H H H H H H H H H H -0.291255 -0.193761 0.278253 -0.727055 -0.724476 0.155597 -0.778726 -0.530726 0.233362 0.234146 0.222893 0.217345 0.240080 0.236605 0.264719 0.248634 0.245664 0.212482 0.233702 0.222517 0.00000 3.72256173e-01 -1.12580143e-01 5.02001340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9462 -0.2862 1.2760 1.6141 -51.9780 -44.4919 -54.0385 -0.9750 -7.2392 0.4244 -1.8086 5.6776 -3.8690 -0.9750 -7.2392 0.4244 3.5134 -10.8759 3.3020 3.2479 -4.6306 7.1383 4.2124 -1.6549 0.4683 -0.4575 -539.6386 -411.7063 -346.9700 11.1306 -7.0407 -1.8607 4.8293 3.0151 14.7257 -146.1411 -159.5649 -122.7936 5.6175 9.9050 -1.2330 0 -385.7685526 5.546E-9 2.505E-5 -1.3446256,4.221144,-2.8765183,-0.724891,-5.3821365,0.3155597 C01 [X(C6H12O2)] 0.3722562 -0.1125801 0.5020013 @ 0.000046269 -0.000005780 0.000059821 0.000005532 -0.000007554 0.000025101 -0.000067627 0.000035439 -0.000072550 -0.000014701 0.000010244 0.000077278 0.000015778 -0.000023564 -0.000031460 0.000014243 0.000026694 -0.000021104 0.000007989 -0.000005494 0.000005560 -0.000021398 -0.000030885 -0.000071291 0.000019600 0.000006863 -0.000009409 -0.000006092 -0.000002311 -0.000008351 0.000004770 0.000002797 -0.000016355 -0.000006762 -0.000006510 0.000006356 -0.000007797 0.000002537 0.000009858 -0.000006655 0.000005794 0.000013420 -0.000012200 -0.000005620 -0.000009190 0.000000109 -0.000004481 -0.000003939 -0.000005723 -0.000008048 -0.000009698 0.000015883 0.000007679 0.000017270 0.000001740 -0.000005008 0.000006882 0.000017041 0.000007205 0.000031803 104.063 AuxInfo=1/0/N:7,4,5,8,6,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:20OO1CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000037508 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:7,4,5,8,6,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:20OO1CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22087.inp" -scrdir="/scratch/" chk=000037508-Freq.chk nprocshared=4 mem=7GB #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 000037508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 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 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 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| 0.000169 0.000060 0.043389 0.012201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.568945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 407.3976874150 104 240 104 32 32 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,4,5,8,6,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:20OO1CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.532900 0.000000 1.490097 2.461451 0.000000 2.516152 2.802987 1.539279 0.000000 2.380537 3.465612 1.543872 2.547280 0.000000 2.482488 1.259666 1.562140 2.562187 2.531673 0.000000 2.960011 2.435288 2.631904 3.960316 3.141519 1.523190 0.000000 1.468031 3.798964 2.498434 3.000008 3.757374 3.049485 3.550283 0.000000 2.888801 2.716792 2.205230 1.102636 3.517393 2.775788 4.194321 2.815748 0.000000 3.458225 2.787920 2.179121 1.102840 2.758893 2.859699 4.317967 4.050835 1.770293 0.000000 2.702412 3.895801 2.172154 1.104230 2.817829 3.513340 4.779925 3.215316 1.802379 1.795996 0.000000 3.369736 3.405226 2.195095 2.838184 1.104233 2.777984 3.493905 4.644476 3.821083 2.599857 3.247282 0.000000 2.570208 3.901027 2.192808 3.506608 1.102762 2.791539 2.819081 3.992294 4.369139 3.797348 3.793482 1.799324 0.000000 2.636689 4.382230 2.170786 2.748272 1.103669 3.490874 4.147304 4.002877 3.792747 3.034016 2.565610 1.795226 1.785524 0.000000 2.490198 3.284576 2.736713 4.185206 3.204781 2.179709 1.102186 3.083721 4.445096 4.759243 4.813992 3.851557 2.693017 4.036753 0.000000 3.806653 2.606167 3.525429 4.678252 4.202259 2.162365 1.101758 4.059344 4.696610 5.000274 5.583559 4.464553 3.915661 5.216463 1.817999 0.000000 3.622067 2.968883 3.103064 4.460693 3.083419 2.156938 1.107821 4.479552 4.887985 4.625870 5.245062 3.211891 2.571455 4.135757 1.784197 1.783792 0.000000 2.149750 3.289915 2.784886 3.351788 4.170891 2.724352 3.103783 1.110378 2.958755 4.270484 3.864251 4.920378 4.340493 4.657743 2.805808 3.337127 4.161538 0.000000 2.054221 4.809404 3.396133 4.002685 4.429806 3.963480 4.153444 1.101561 3.873060 5.073465 4.044106 5.419717 4.476161 4.555602 3.435021 4.631983 5.052492 1.803262 0.000000 2.144051 4.081517 2.837831 2.733558 4.158474 3.578104 4.400552 1.106943 2.333390 3.806451 2.766735 4.958468 4.632050 4.241079 4.088299 4.889889 5.308654 1.803695 1.799879 0.000000 C6H12O2 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 0 104.063 AuxInfo=1/0/N:7,4,5,8,6,3,2,1/E:(2,3)/CRV:5.3,7.1/rA:20OO1CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.1932526 1.7529702 1.5973564 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= 2628 NPrTT= 13084 LenC2= 2591 LenP2D= 9544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.76D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.541472929408 -385.619567771980 -0.078094842572 -385.686143247629 -0.066575475649 -385.287254922624 0.398888325005 -385.733379405655 -0.446124483031 -385.765996769530 -0.032617363875 -385.768435740787 -0.002438971257 -385.768472305817 -0.000036565031 -385.768477498714 -0.000005192897 -385.768567243724 -0.000089745010 -385.768567415714 -0.000000171991 -385.768567339201 0.000000076513 -385.768567450416 -0.000000111215 -385.768567453853 -0.000000003437 -385.768567453905 -0.000000000052 -385.768567453921 -0.000000000015 -385.768567453924 -0.000000000003 -385.768567454 17 3.838697605442e+02 -1.715691392015e+03 5.386553766018e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15918084. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15917609. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.66D-15 1.59D-09 XBig12= 7.85D+01 4.39D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 8.94D+00 6.16D-01. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 2.63D-02 1.98D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 4.14D-06 2.15D-04. 27 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 1.62D-10 1.44D-06. 3 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 6.68D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 270 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.657 0.053 70.652 0.237 1.754 69.648 107.419 -4.759 105.455 -11.577 8.093 126.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT449.200S Sat May 6 23:46:27 2017 -18.76780 -18.76151 -9.99143 -9.96748 -9.93826 -9.89766 -9.89391 -9.88661 -0.95819 -0.93093 -0.72560 -0.67302 -0.63104 -0.61396 -0.55521 -0.47059 -0.43630 -0.42331 -0.41186 -0.39968 -0.37926 -0.37137 -0.36089 -0.35073 -0.34282 -0.33679 -0.31800 -0.31779 -0.30565 -0.26914 -0.22700 -0.19243 -0.07453 0.05494 0.07747 0.09946 0.10140 0.11672 0.12019 0.12601 0.13735 0.15133 0.15912 0.16100 0.16687 0.17922 0.18992 0.19728 0.20444 0.21959 0.22801 0.23971 0.24359 0.26918 0.28630 0.31097 0.31231 0.32432 0.34353 0.35216 0.36770 0.37532 0.40644 0.41780 0.43105 0.46940 0.48169 0.51809 0.54175 0.57914 0.66197 0.69881 0.75141 0.78633 0.85627 0.87234 0.87779 0.90143 0.91726 0.95151 0.98189 1.04225 1.05189 1.06897 1.08855 1.10973 1.11177 1.12071 1.14877 1.15779 1.20185 1.26915 1.29675 1.32646 1.66112 1.70483 22.40402 22.51979 22.56087 22.61658 22.63754 22.64966 41.52953 41.53593 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 O O C C C C C C H H H H H H H H H H H H -0.291252 -0.193766 0.278076 -0.726985 -0.724467 0.155604 -0.778667 -0.530596 0.233323 0.234120 0.222863 0.217361 0.240094 0.236623 0.264737 0.248635 0.245684 0.212468 0.233661 0.222484 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 -0.291252 -0.193766 0.278076 -0.036679 -0.030389 0.155604 -0.019611 0.138017 0.00000 -3.69100029e-01 2.18644180e-01 4.68203224e-01 7.06566645e+01 5.33298497e-02 7.06521197e+01 2.37497701e-01 1.75448520e+00 6.96478883e+01 -24.4667 -12.6876 -0.0007 0.0002 0.0005 13.8536 49.0860 105.1583 138.5054 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 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 47.8699 105.0670 138.4220 157.0505 172.0696 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1.5563 1.3561 0.9256 1.6656 1.1546 1.7727 2.9503 3.2982 1.3634 1.3593 1.3726 1.3517 1.2983 1.3018 1.3149 1.3313 1.3393 1.3425 1.3616 1.3727 14.1695 5.2835 5.4612 5.4680 5.4976 5.9476 6.0955 6.2145 6.2252 6.2402 6.2469 6.2459 6.3458 5.6883 3.9617 0.1244 0.4729 0.4566 1.2868 4.9198 3.2715 14.2533 0.0907 0.5719 1.5046 7.1917 9.3578 2.1930 2.3904 3.9714 4.3531 0.5966 7.8288 15.6202 18.5565 42.7546 0.0843 84.0170 8.2897 56.9584 4.6360 1.8304 63.2476 33.4265 21.6289 4.4631 14.3504 15.6968 8.3632 5.3889 15.1665 7.3769 16.4875 5.0531 104.3632 56.0421 2.1140 16.4465 8.5244 63.1930 10.6224 5.7387 20.5109 28.5678 40.3029 12.4223 7.1441 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.05 -0.17 0.28 -0.14 0.02 -0.03 0.04 0.03 -0.09 0.07 -0.02 0.05 0.10 -0.01 0.01 0.01 0.11 -0.21 0.13 0.03 -0.05 -0.13 0.15 -0.19 0.00 -0.03 -0.17 0.22 -0.01 0.02 0.04 0.01 0.06 0.18 -0.09 0.11 0.09 -0.02 0.04 0.07 0.17 -0.12 0.12 0.27 -0.29 0.23 -0.06 -0.37 0.14 0.05 -0.04 -0.10 -0.03 -0.04 -0.21 0.10 -0.11 -0.15 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