Gaussian 09 GINC-KIMIK2065 CBGUSER 000190823 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.2,7.2/rA:20OOCCCC2C2C2C2CC2C2HHHHHHHH/rB:;s1;s1s3;s2s3;s4;s6;s7;s8;;s9;s10s11;s3;s4;s5;s5;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28988.inp" -scrdir="/scratch/" chk=000190823.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000190823 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 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 R20 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 10 10 10 10 11 3 4 5 17 4 5 13 6 14 15 16 7 8 9 11 12 18 19 20 12 1.46 1.4698 1.4306 0.9796 1.5172 1.5177 1.094 1.4256 1.1028 1.1047 1.1116 1.2115 1.3609 1.2154 1.3598 1.4287 1.106 1.1061 1.1062 1.2123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 4 4 5 1 1 3 3 6 2 2 2 3 3 15 12 12 12 18 18 19 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 17 5 13 5 13 13 6 14 6 14 14 3 15 16 15 16 16 18 19 20 19 20 20 110.6173 114.7758 113.3802 119.1621 119.7936 116.75 116.2926 113.1352 120.3094 119.3372 115.877 110.8902 109.728 103.0826 111.9686 111.4876 109.3176 111.7058 111.6945 111.6684 107.1831 107.16 107.1508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 6 7 8 9 10 4 6 7 8 9 10 6 7 8 9 11 12 6 7 8 9 11 12 7 8 9 11 12 11 7 8 9 11 12 11 13 13 13 17 17 20 13 13 13 17 17 20 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.5694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1733 180.0264 179.9645 180.0968 179.9935 180.1279 180.5949 179.6486 180.0628 180.0235 180.0042 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 17 17 17 5 5 13 13 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 14 14 14 2 2 2 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 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 3 15 16 6 14 6 14 2 15 16 2 15 16 2 15 16 18 19 20 18 19 20 18 19 20 -62.6177 61.5942 177.9619 152.8712 -2.4222 -3.113 -158.4064 -121.4046 115.6694 -7.1604 -54.3328 -177.2587 59.9114 102.3687 -20.5573 -143.3872 -163.7516 -43.6121 76.3843 -96.0787 24.0609 144.0573 59.8835 -179.977 -59.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 120 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= 3916 NPrTT= 20376 LenC2= 3205 LenP2D= 10992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.21D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00229 0.01037 0.01146 0.02070 0.02282 0.02684 0.02906 0.03210 0.03455 0.03699 0.04258 0.04443 0.04563 0.04630 0.04966 0.05022 0.05977 0.06208 0.07063 0.09425 0.10765 0.11309 0.12210 0.12851 0.13906 0.14908 0.15784 0.16001 0.16581 0.17633 0.18543 0.20539 0.21735 0.21905 0.29029 0.29275 0.31424 0.32462 0.33022 0.33027 0.33090 0.33150 0.33373 0.34335 0.39944 0.41683 0.43218 0.50622 0.52627 0.52929 0.93399 0.98478 0.99034 RFO step: Lambda=-7.44574215D-08. 1 2 0.00042170 0.00000034 0.00000046 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.84323 2.92089 2.77937 1.87178 2.85053 2.87359 2.07999 2.71132 2.07648 2.09772 2.08183 2.35444 2.56803 2.36531 2.57238 2.76555 2.09035 2.09025 2.09018 2.35160 1.91227 2.02019 1.97792 2.10833 2.04053 2.03100 2.04287 1.95260 2.13295 2.03410 2.03444 1.94899 1.94539 1.83574 1.91665 1.92127 1.89361 1.93818 1.93911 1.93998 1.88089 1.88128 1.88184 3.16235 3.13499 3.14254 3.14120 3.14238 3.14169 3.14120 3.15273 3.13977 3.14502 3.14118 3.14224 -1.20011 0.95086 2.99950 2.63390 -0.06954 -0.01793 -2.72137 -2.78674 1.32925 -0.75450 -1.54667 2.56932 0.48557 1.10770 -1.05950 3.13994 -2.86717 -0.77338 1.32381 -1.65754 0.43625 2.53344 1.04370 3.13749 -1.04850 0.00007 -0.00008 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00013 -0.00029 -0.00010 -0.00004 -0.00006 -0.00013 -0.00003 0.00003 0.00003 -0.00001 0.00001 -0.00007 0.00004 -0.00007 0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00006 0.00012 0.00006 -0.00019 -0.00007 -0.00003 0.00018 0.00008 0.00009 0.00004 0.00001 -0.00015 -0.00015 0.00001 0.00003 0.00014 -0.00006 0.00003 -0.00004 -0.00004 -0.00001 0.00003 0.00004 0.00003 0.00012 -0.00004 -0.00007 -0.00009 0.00038 -0.00028 0.00009 -0.00002 -0.00003 0.00012 -0.00004 0.00000 -0.00040 -0.00033 -0.00027 -0.00019 0.00011 -0.00042 -0.00012 0.00048 0.00048 0.00039 0.00032 0.00032 0.00024 0.00049 0.00050 0.00041 -0.00016 0.00012 -0.00004 0.00010 0.00038 0.00022 -0.00012 0.00016 0.00000 0.00038 -0.00057 0.00003 -0.00002 0.00004 0.00006 -0.00003 0.00012 0.00003 -0.00002 -0.00001 0.00002 0.00004 0.00003 0.00003 0.00008 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00011 0.00013 -0.00016 0.00018 0.00014 0.00013 0.00011 0.00006 -0.00032 0.00000 0.00006 -0.00005 0.00007 0.00004 -0.00012 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00013 0.00006 0.00012 -0.00043 0.00029 -0.00003 -0.00011 -0.00018 0.00014 -0.00015 0.00003 -0.00140 -0.00126 -0.00141 -0.00008 0.00041 -0.00045 0.00004 0.00005 -0.00007 0.00001 -0.00028 -0.00040 -0.00032 0.00000 -0.00012 -0.00004 0.00034 0.00006 0.00020 0.00068 0.00040 0.00054 0.00029 0.00001 0.00015 0.00051 -0.00086 -0.00007 -0.00006 -0.00002 -0.00007 -0.00006 0.00016 0.00006 -0.00003 0.00000 -0.00004 0.00008 -0.00005 0.00006 0.00009 -0.00002 -0.00002 -0.00002 -0.00003 0.00013 0.00008 -0.00030 0.00006 -0.00019 0.00036 0.00022 0.00022 0.00014 0.00007 -0.00048 -0.00016 0.00006 -0.00002 0.00021 -0.00002 -0.00009 -0.00003 -0.00004 -0.00005 0.00005 0.00004 0.00004 0.00013 -0.00017 -0.00002 0.00004 -0.00005 0.00001 0.00006 -0.00013 -0.00021 0.00026 -0.00018 0.00003 -0.00180 -0.00159 -0.00168 -0.00026 0.00052 -0.00087 -0.00008 0.00053 0.00041 0.00040 0.00004 -0.00008 -0.00009 0.00050 0.00037 0.00037 0.00018 0.00018 0.00016 0.00079 0.00079 0.00076 0.00017 0.00018 0.00015 2.84375 2.92003 2.77930 1.87172 2.85051 2.87352 2.07993 2.71148 2.07654 2.09769 2.08184 2.35440 2.56811 2.36526 2.57244 2.76564 2.09032 2.09023 2.09017 2.35157 1.91240 2.02027 1.97762 2.10839 2.04034 2.03136 2.04310 1.95282 2.13309 2.03417 2.03396 1.94883 1.94545 1.83572 1.91686 1.92125 1.89351 1.93815 1.93907 1.93994 1.88094 1.88132 1.88188 3.16248 3.13483 3.14252 3.14123 3.14233 3.14170 3.14126 3.15260 3.13956 3.14528 3.14100 3.14227 -1.20191 0.94927 2.99782 2.63363 -0.06902 -0.01880 -2.72145 -2.78621 1.32966 -0.75409 -1.54663 2.56924 0.48549 1.10819 -1.05912 3.14031 -2.86699 -0.77320 1.32397 -1.65676 0.43703 2.53420 1.04388 3.13767 -1.04835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000019 0.002380 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.516634e-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 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 10 10 10 10 11 3 4 5 17 4 5 13 6 14 15 16 7 8 9 11 12 18 19 20 12 1.5046 1.5457 1.4708 0.9905 1.5084 1.5206 1.1007 1.4348 1.0988 1.1101 1.1017 1.2459 1.3589 1.2517 1.3612 1.4635 1.1062 1.1061 1.1061 1.2444 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 5 1 1 4 4 5 1 1 3 3 6 2 2 2 3 3 15 12 12 12 18 18 19 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 17 5 13 5 13 13 6 14 6 14 14 3 15 16 15 16 16 18 19 20 19 20 20 109.5652 115.7482 113.3265 120.7982 116.914 116.3678 117.0481 111.8759 122.2089 116.5452 116.5649 111.6689 111.4625 105.1801 109.816 110.0804 108.4957 111.0498 111.1027 111.1527 107.7671 107.7894 107.8214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 6 7 8 9 10 4 6 7 8 9 6 7 8 9 11 12 6 7 8 9 11 7 8 9 11 12 11 7 8 9 11 12 13 13 13 17 17 20 13 13 13 17 17 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.1893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.622 180.0543 179.9772 180.0452 180.0055 179.9775 180.6383 179.8957 180.1963 179.9766 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 17 17 17 5 5 13 13 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 14 14 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 3 15 16 6 14 6 14 2 15 16 2 15 16 2 15 16 18 19 20 18 19 20 18 19 -68.761 54.4803 171.8587 150.9112 -3.9844 -1.0273 -155.9229 -159.6686 76.1604 -43.2294 -88.6179 147.2111 27.8213 63.4663 -60.7048 179.9054 -164.2768 -44.3115 75.8487 -94.9702 24.9951 145.1553 59.7999 179.7652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.2,7.2/rA:20OOCCCC2C2C2C2CC2C2HHHHHHHH/rB:;s1;s1s3;s2s3;s4;s6;s7;s8;;s9;s10s11;s3;s4;s5;s5;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.515475 0.000000 1.460034 2.428740 0.000000 1.469834 3.022240 1.517175 0.000000 2.508485 1.430645 1.517737 2.617144 0.000000 2.459492 4.157454 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0.64414 0.46824 -0.02356 -0.02173 0.11611 0.15174 0.19563 0.42873 0.38675 -0.31898 0.47622 -0.00568 0.03144 0.06067 0.01667 0.00036 0.00344 0.00556 -0.00215 0.00353 0.00221 0.00049 -0.00136 0.00850 -0.00021 0.00250 0.00011 0.00001 0.00070 0.00052 0.00030 0.00047 0.00090 0.00045 -0.00033 0.00290 0.00080 0.00191 -0.00383 0.00033 -0.00824 -0.00659 -0.00243 -0.00291 -0.01877 0.01118 0.03379 0.01479 -0.02133 -0.00278 0.00479 -0.03645 0.00405 0.00439 -0.02662 0.14790 0.00419 -0.00043 0.04233 -0.00185 0.03593 -0.02610 -0.01030 0.07334 0.01044 -0.02985 -0.02725 0.08540 -0.09207 0.13600 0.10723 0.17880 0.23470 -0.62310 0.10144 -0.14146 -0.38940 -0.02373 0.07912 -0.19415 0.01830 0.98571 -0.29821 0.25628 0.83989 -1.26462 0.37389 -0.84796 0.86922 -0.47389 0.25887 -0.27905 0.27315 0.04533 -0.00742 -0.48169 0.04471 -0.22511 0.08015 -0.29828 0.18251 -0.31499 -0.09580 -0.08091 0.58869 -0.01735 -0.19709 -0.26650 -0.36445 0.74383 -0.39162 -0.10929 -0.34986 -0.01342 0.29398 -0.61505 0.18932 0.23927 -0.35987 0.07255 0.16424 -0.08527 0.03054 -0.19470 0.02526 -0.08545 -0.23875 -0.91531 -0.02678 0.47318 0.83016 -0.24173 0.08813 0.84204 -0.13538 1.64500 -1.12586 -0.76963 -0.04075 -0.02599 -0.09786 0.09314 -0.48340 -0.81918 -0.16101 0.02608 -0.76796 0.22319 -0.06220 -0.12365 -0.08675 0.00688 -0.02467 -0.04983 0.03373 -0.06271 -0.05449 0.06523 -0.05861 -0.04828 0.00108 -0.01057 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13268 0.85894 0.97731 0.95310 1.22994 0.97129 1.13567 0.40770 0.26434 0.31377 1.13231 0.85954 0.94622 0.89087 1.28983 0.98837 1.17907 0.50060 0.21375 0.42338 1.17442 0.81398 0.76948 0.53125 0.90908 0.74909 0.91484 0.05540 0.07825 0.10613 1.17428 0.81408 0.75519 0.59299 0.88888 0.79270 0.93796 0.08002 0.07832 0.10797 1.17437 0.81424 0.74833 0.60872 0.90475 0.78007 0.92460 0.11581 0.09756 0.20825 1.17442 0.81378 0.75499 0.28826 0.96618 0.81120 0.80468 -0.08247 0.20053 0.16245 1.17434 0.81380 0.74848 0.23792 0.96759 0.82612 0.83604 0.09189 0.17918 0.19332 1.17431 0.81390 0.74639 0.24407 0.96633 0.83190 0.83140 0.02366 0.18800 0.18477 1.17435 0.81385 0.74922 0.25561 0.97075 0.82162 0.82602 0.03896 0.18223 0.18403 1.17412 0.81439 0.72513 0.70934 0.87383 0.94780 0.94780 0.14442 0.21712 0.21725 1.17429 0.81386 0.74337 0.22174 0.96048 0.84441 0.84470 0.08205 0.17078 0.16966 1.17450 0.81383 0.75715 0.29589 0.96983 0.78831 0.79103 -0.03924 0.19072 0.19119 0.51681 0.23249 0.50589 0.22573 0.51696 0.27566 0.50795 0.25112 0.49406 0.16513 0.50199 0.23985 0.50203 0.23952 0.50198 0.23930 -2.5093 2.0452 -1.8824 3.7447 -42.2339 -72.1158 -66.1260 2.0807 -6.6782 -3.6268 17.9246 -11.9572 -5.9674 2.0807 -6.6782 -3.6268 -252.8806 14.7139 3.7173 -11.9929 4.7451 -49.6266 9.4327 -2.3670 -1.9104 -15.4310 -4980.9120 -246.1528 -137.9842 -181.2126 -127.8454 55.2456 -8.7061 7.5221 0.9641 -1156.3055 -1050.4057 -70.4166 -76.0446 -23.9001 1.8650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.2,7.2/rA:20OOCCCC2C2C2C2CC2C2HHHHHHHH/rB:;s1;s1s3;s2s3;s4;s6;s7;s8;;s9;s10s11;s3;s4;s5;s5;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.816084 0.000000 1.504574 2.475311 0.000000 1.545666 3.391885 1.508434 0.000000 2.562011 1.470778 1.520638 2.633746 0.000000 2.542550 4.430279 2.577025 1.434767 3.906980 0.000000 3.656179 5.486866 3.719788 2.680539 5.089501 1.245916 0.000000 4.944829 6.708809 5.020229 4.039455 6.404061 2.604831 1.358944 0.000000 6.158425 7.874639 6.240350 5.291109 7.628912 3.856494 2.610610 1.251667 0.000000 10.168489 11.786789 10.260061 9.360195 11.650517 7.925607 6.679729 5.320787 4.069121 0.000000 7.492867 9.167990 7.579114 6.652337 8.969389 5.217733 3.971854 2.612911 1.361244 2.707877 0.000000 8.719948 10.365814 8.809095 7.896738 10.199757 6.462143 5.216264 3.857321 2.605655 1.463466 1.244411 0.000000 2.187863 2.855178 1.100683 2.233822 2.238430 2.781207 3.684129 4.841548 5.983496 9.882238 7.266827 8.461506 0.000000 2.205031 3.446838 2.228069 1.098828 2.797941 2.162427 3.313787 4.626769 5.854582 9.886998 7.198990 8.432710 3.151170 0.000000 2.958963 2.142472 2.165423 3.488514 1.110065 4.727090 5.884286 7.177806 8.387833 12.379558 9.715934 10.937300 2.597563 3.763228 0.000000 2.716432 2.055579 2.162483 2.741075 1.101659 4.145937 5.380113 6.730010 7.976188 12.035202 9.333028 10.574467 3.128118 2.490275 1.794936 0.000000 4.195892 0.990504 2.738771 3.848249 2.029777 4.700161 5.647058 6.784580 7.895170 11.704183 9.144250 10.311319 2.724267 4.130509 2.386647 2.887597 0.000000 10.738026 12.052355 10.712647 9.809678 12.041633 8.385459 7.151641 5.810275 4.584175 1.106163 3.272172 2.127964 10.340828 10.281886 12.818191 12.424060 11.960919 0.000000 10.521013 12.169920 10.597398 9.815956 12.015571 8.388097 7.153621 5.811888 4.585192 1.106112 3.273142 2.128580 10.121889 10.436282 12.673744 12.477869 12.010914 1.787122 0.000000 10.580924 12.430811 10.804863 9.812866 12.211512 8.389122 7.153108 5.811957 4.585602 1.106077 3.273814 2.129172 10.501491 10.285562 12.949860 12.524421 12.412824 1.787347 1.787670 0.000000 3.8033068 0.1979858 0.1914211 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= 127 127 127 127 127 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 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= 3916 NPrTT= 20376 LenC2= 3175 LenP2D= 10866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.34D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.204830449186 -535.249242673537 -0.044412224350 -535.341294257716 -0.092051584180 -535.351097518260 -0.009803260544 -535.366608285067 -0.015510766807 -535.369584861769 -0.002976576702 -535.369880054872 -0.000295193102 -535.369918771996 -0.000038717125 -535.369924850224 -0.000006078228 -535.369925939467 -0.000001089242 -535.369912436315 0.000013503151 -535.369912421445 0.000000014871 -535.369912496403 -0.000000074958 -535.369912521520 -0.000000025117 -535.369912525422 -0.000000003902 -535.369912525797 -0.000000000375 -535.369912525816 -0.000000000018 -535.369912525814 0.000000000001 -535.369912526 18 5.333453939050e+02 -2.301196694714e+03 7.063104458027e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.87234335e-01 8.04651183e-01 -7.40578862e-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 6 6 6 6 1 1 1 1 1 1 1 1 0.004058041 -0.042536148 -0.003796609 0.006246286 0.021549908 0.017481996 0.013084136 0.004941884 -0.004251381 -0.002749635 0.013603098 0.010073049 0.006295781 -0.007422654 0.001788665 0.048096202 -0.000866347 0.004952676 -0.057558076 0.004102427 -0.004201946 0.059064044 -0.004419612 0.004661940 -0.056550179 0.004013968 -0.004772004 -0.023972644 0.001411874 -0.001852653 0.051844466 -0.003582632 0.004308236 -0.034125938 0.002454444 -0.002844751 -0.005479611 0.003186496 -0.000972134 0.001996700 0.003401096 -0.004770290 0.000027896 -0.005196218 -0.004817441 -0.005839457 -0.001905548 -0.007001334 -0.003886304 0.007067147 -0.003869586 -0.000143314 0.000534545 0.000092609 -0.000148927 -0.000054369 -0.000512598 -0.000259467 -0.000283361 0.000303555 0.059064044 0.018476482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.383991963372 -535.384004240995 -0.000012277623 -535.384003165325 0.000001075669 -535.384004356052 -0.000001190727 -535.384004453417 -0.000000097365 -535.384004482042 -0.000000028625 -535.384004485491 -0.000000003449 -535.384004485585 -0.000000000094 -535.384004485603 -0.000000000018 -535.384004485615 -0.000000000012 -535.384004486 10 5.325988291382e+02 -2.279282355608e+03 6.957812645291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789491 -18.776582 -9.988694 -9.973576 -9.963240 -9.946632 -9.944163 -9.943063 -9.941788 -9.936518 -9.935497 -9.935419 -0.973905 -0.940966 -0.747880 -0.731772 -0.706419 -0.679392 -0.668408 -0.636098 -0.580049 -0.561588 -0.522658 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22.781660 22.839187 22.852329 41.452112 41.477817 29.118109 29.119235 15.957459 15.956640 15.959224 15.950371 15.950466 15.955199 15.952610 15.953493 15.956001 15.954103 2.283328 2.563141 1.783160 1.730191 1.744107 1.859524 1.682407 1.831389 1.798080 1.553591 1.643444 1.388647 1.550320 1.474774 1.410214 0.959246 0.959356 1.470237 1.482408 1.602576 1.259943 1.119874 1.544221 1.930037 1.209299 1.396428 2.274257 2.243580 1.342390 1.426338 1.573862 1.432272 1.968970 1.899627 1.565110 1.652476 1.011622 1.915506 1.273695 1.138381 1.586941 1.442730 1.760932 1.722083 1.285866 1.785293 0.954027 1.528916 1.569012 1.892286 1.557942 1.756217 1.285413 1.160908 1.146528 1.858478 1.481307 1.166242 1.239889 1.169634 1.228859 1.747128 1.622581 1.593046 1.701481 1.400759 1.806623 2.018436 1.401942 1.494071 1.849457 2.271342 1.688548 1.634256 2.012766 2.078042 1.588441 1.822235 1.770479 1.717516 1.836731 2.331880 2.342407 2.847560 2.053043 2.223428 2.094821 2.422103 2.221185 3.060188 2.851170 2.704747 3.089845 2.712662 3.188800 2.845398 3.041455 2.650021 2.514314 2.512670 2.625663 4.022517 4.244090 3.012748 3.577208 3.001071 3.409625 2.997515 3.087859 3.044179 4.890379 4.923575 57.375845 57.394081 57.387136 57.388383 57.387295 57.376877 57.367886 57.432871 57.437763 57.439207 105.853198 105.847105 5.325988291382D+02 PT851.500S 2017-10-17T23:14:03.000+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 O O C C C C C C C C C C H H H H H H H H -0.244730 -0.423936 -0.101906 -0.222384 -0.376704 0.105971 -0.068675 -0.004748 -0.016641 -0.771206 -0.025343 0.066776 0.250693 0.268381 0.207380 0.240937 0.340810 0.258161 0.258450 0.258715 0.00000 -9.94663 -9.94416 -9.94306 -9.94179 -9.93652 -9.93550 -9.93542 -0.97391 -0.94097 -0.74788 -0.73177 -0.70642 -0.67939 -0.66841 -0.63610 -0.58005 -0.56159 -0.52266 -0.48471 -0.47285 -0.43270 -0.43252 -0.40190 -0.40180 -0.39895 -0.37909 -0.35619 -0.33805 -0.33108 -0.31588 -0.29202 -0.28076 -0.27057 -0.24713 -0.22640 -0.21205 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79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78949 -18.77658 -9.98869 -9.97358 -9.96324 -9.94663 -9.94416 -9.94306 -9.94179 -9.93652 -9.93550 -9.93542 -0.97391 -0.94097 -0.74788 -0.73177 -0.70642 -0.67939 -0.66841 -0.63610 -0.58005 -0.56159 -0.52266 -0.48471 -0.47285 -0.43270 -0.43252 -0.40190 -0.40180 -0.39895 -0.37909 -0.35619 -0.33805 -0.33108 -0.31588 -0.29202 -0.28076 -0.27057 -0.24713 -0.22640 -0.21205 -0.20689 -0.09211 -0.08353 -0.00485 0.00071 0.02832 0.05685 0.06082 0.07968 0.09742 0.10335 0.10671 0.11637 0.12703 0.14210 0.14724 0.15557 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0.81397 0.76858 0.52487 0.90818 0.72446 0.91681 0.03488 0.08552 0.12275 1.17435 0.81406 0.75410 0.59811 0.88263 0.79239 0.91890 0.08588 0.09568 0.09698 1.17441 0.81424 0.74725 0.62349 0.90246 0.71293 0.97692 0.11641 0.05670 0.24880 1.17445 0.81388 0.75524 0.32113 0.94944 0.80260 0.79871 -0.09100 0.20272 0.16947 1.17437 0.81388 0.74958 0.26226 0.95487 0.82209 0.82509 0.07593 0.18582 0.19884 1.17434 0.81398 0.74711 0.26584 0.95234 0.82563 0.82524 0.00877 0.19294 0.19183 1.17437 0.81394 0.74995 0.28080 0.95603 0.81612 0.81737 0.02480 0.18802 0.18901 1.17416 0.81440 0.72611 0.71535 0.85355 0.94799 0.94828 0.14508 0.21470 0.21476 1.17432 0.81393 0.74383 0.25131 0.94751 0.83772 0.83769 0.06285 0.18044 0.18006 1.17455 0.81390 0.75765 0.34782 0.94987 0.77785 0.77854 -0.04547 0.19648 0.19777 0.51456 0.24260 0.50842 0.24151 0.51187 0.27461 0.51384 0.25517 0.48917 0.16782 0.50194 0.23937 0.50208 0.23909 0.50209 0.23886 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 C C C C H H H H H H H H -0.268694 -0.426314 -0.074495 -0.213068 -0.373605 0.103367 -0.062736 0.001980 -0.010412 -0.754388 -0.029669 0.051040 0.242837 0.250063 0.213522 0.230998 0.343015 0.258683 0.258827 0.259048 0.00000 -9.51505361e-01 6.67063456e-01 -5.55887593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4185 1.6955 -1.4129 3.2742 -36.1350 -75.0254 -65.4673 0.7833 -5.3242 -6.2088 22.7409 -16.1495 -6.5914 0.7833 -5.3242 -6.2088 -246.2117 10.1963 9.2845 -20.8072 8.5873 -43.2697 17.4747 3.0052 -2.9074 -25.3845 -4858.0529 -309.3952 -131.7039 -202.4568 -92.1168 11.3211 -17.6529 38.0217 2.0645 -1238.4692 -1050.5652 -69.6899 -112.6297 -33.8105 7.9993 0 -535.3840045 4.396E-9 3.633E-5 16.9073109,-12.0067434,-4.9005675,0.582335,-3.9583837,-4.6161239 C01 [X(C10H8O2)] -0.9515054 0.6670635 -0.5558876 @ -0.000072015 -0.000018621 0.000085819 -0.000033313 0.000021686 -0.000009121 0.000046118 0.000137686 -0.000009952 0.000074994 -0.000093083 -0.000125457 0.000004773 -0.000029717 -0.000021503 -0.000036650 0.000006485 0.000024129 0.000040096 -0.000009866 0.000018109 -0.000044868 0.000013831 -0.000005027 0.000039500 -0.000003515 -0.000012580 -0.000008555 0.000003814 0.000001793 -0.000027953 -0.000000601 0.000016260 0.000014425 -0.000008887 -0.000002196 -0.000018287 -0.000022118 0.000010844 -0.000015946 0.000005946 0.000014793 0.000003761 0.000002384 0.000011522 0.000014744 0.000007166 -0.000006872 0.000023646 -0.000007111 0.000007919 -0.000002318 -0.000003499 -0.000001746 -0.000002961 -0.000004005 0.000000580 0.000000809 0.000002024 0.000002687 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.2,7.2/rA:20OOCCCC2C2C2C2CC2C2HHHHHHHH/rB:;s1;s1s3;s2s3;s4;s6;s7;s8;;s9;s10s11;s3;s4;s5;s5;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000190823 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.2,7.2/rA:20OOCCCC2C2C2C2CC2C2HHHHHHHH/rB:;s1;s1s3;s2s3;s4;s6;s7;s8;;s9;s10s11;s3;s4;s5;s5;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29613.inp" -scrdir="/scratch/" chk=000190823-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 000190823 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 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000138 0.000039 0.161671 0.038251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.474931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.5182949442 136 320 136 42 42 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 0 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.2,7.2/rA:20OOCCCC2C2C2C2CC2C2HHHHHHHH/rB:;s1;s1s3;s2s3;s4;s6;s7;s8;;s9;s10s11;s3;s4;s5;s5;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.816083 0.000000 1.504574 2.475311 0.000000 1.545666 3.391885 1.508434 0.000000 2.562010 1.470778 1.520638 2.633746 0.000000 2.542549 4.430279 2.577024 1.434767 3.906979 0.000000 3.656179 5.486866 3.719788 2.680539 5.089500 1.245916 0.000000 4.944829 6.708809 5.020228 4.039454 6.404061 2.604831 1.358943 0.000000 6.158425 7.874639 6.240350 5.291108 7.628912 3.856494 2.610610 1.251668 0.000000 10.168488 11.786789 10.260061 9.360194 11.650516 7.925607 6.679728 5.320787 4.069120 0.000000 7.492867 9.167990 7.579114 6.652336 8.969388 5.217733 3.971854 2.612911 1.361244 2.707876 0.000000 8.719948 10.365814 8.809094 7.896737 10.199757 6.462143 5.216263 3.857321 2.605654 1.463466 1.244410 0.000000 2.187862 2.855178 1.100683 2.233822 2.238429 2.781207 3.684129 4.841547 5.983496 9.882237 7.266827 8.461506 0.000000 2.205030 3.446838 2.228068 1.098827 2.797941 2.162427 3.313787 4.626768 5.854582 9.886997 7.198989 8.432709 3.151170 0.000000 2.958963 2.142472 2.165423 3.488515 1.110065 4.727090 5.884286 7.177806 8.387833 12.379557 9.715934 10.937299 2.597563 3.763228 0.000000 2.716431 2.055579 2.162483 2.741075 1.101660 4.145937 5.380112 6.730010 7.976187 12.035201 9.333028 10.574466 3.128118 2.490274 1.794936 0.000000 4.195892 0.990504 2.738771 3.848249 2.029777 4.700161 5.647058 6.784579 7.895169 11.704182 9.144249 10.311319 2.724266 4.130509 2.386646 2.887598 0.000000 10.738025 12.052355 10.712646 9.809677 12.041632 8.385459 7.151640 5.810275 4.584175 1.106164 3.272171 2.127964 10.340828 10.281885 12.818190 12.424060 11.960918 0.000000 10.521012 12.169920 10.597398 9.815956 12.015570 8.388097 7.153621 5.811888 4.585192 1.106112 3.273141 2.128581 10.121889 10.436282 12.673744 12.477869 12.010913 1.787122 0.000000 10.580924 12.430811 10.804862 9.812865 12.211511 8.389122 7.153108 5.811957 4.585601 1.106077 3.273813 2.129172 10.501491 10.285561 12.949860 12.524421 12.412823 1.787348 1.787670 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,3,2,1/CRV:2.2,3.2,4.2,5.2,6.2,7.2/rA:20OOCCCC2C2C2C2CC2C2HHHHHHHH/rB:;s1;s1s3;s2s3;s4;s6;s7;s8;;s9;s10s11;s3;s4;s5;s5;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.8033080 0.1979858 0.1914211 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= 3916 NPrTT= 20376 LenC2= 3175 LenP2D= 10866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.34D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.236305244410 -535.270382835132 -0.034077590723 -535.349557979929 -0.079175144796 -535.356462703580 -0.006904723652 -535.380023516165 -0.023560812584 -535.383168238108 -0.003144721943 -535.383874506529 -0.000706268421 -535.383959810809 -0.000085304280 -535.383974245342 -0.000014434533 -535.383975852261 -0.000001606919 -535.384001655162 -0.000025802901 -535.384001660555 -0.000000005393 -535.384001681299 -0.000000020744 -535.384001703007 -0.000000021708 -535.384001709028 -0.000000006021 -535.384001709929 -0.000000000901 -535.384001709943 -0.000000000015 -535.384001709967 -0.000000000023 -535.384001709961 0.000000000006 -535.384001710 19 5.325988554275e+02 -2.279282493223e+03 6.957813411417e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690337. 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= 9316 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= 6.27D-15 1.59D-09 XBig12= 1.68D+03 2.12D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.18D+03 5.68D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 6.48D+00 3.39D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 2.48D-03 5.87D-03. 44 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 5.87D-07 8.43D-05. 7 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 9.59D-11 1.51D-06. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 5.69D-14 3.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.376 19.867 69.481 5.595 3.015 64.981 883.117 86.021 120.095 32.816 3.383 102.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT392.500S 2017-10-17T23:15:48.000+02:00 -18.78949 -18.77658 -9.98869 -9.97358 -9.96324 -9.94663 -9.94416 -9.94306 -9.94179 -9.93652 -9.93550 -9.93542 -0.97391 -0.94097 -0.74788 -0.73177 -0.70642 -0.67939 -0.66841 -0.63610 -0.58005 -0.56159 -0.52266 -0.48471 -0.47285 -0.43270 -0.43252 -0.40190 -0.40180 -0.39895 -0.37909 -0.35619 -0.33805 -0.33108 -0.31588 -0.29202 -0.28076 -0.27057 -0.24713 -0.22640 -0.21205 -0.20689 -0.09211 -0.08353 -0.00485 0.00071 0.02832 0.05685 0.06082 0.07968 0.09743 0.10335 0.10672 0.11637 0.12703 0.14210 0.14724 0.15557 0.15695 0.15807 0.16728 0.18778 0.19137 0.19536 0.21684 0.22835 0.22849 0.23286 0.24804 0.25314 0.25785 0.26887 0.27762 0.28381 0.29225 0.30759 0.31257 0.31803 0.34598 0.35253 0.36787 0.38252 0.40177 0.41194 0.44567 0.45465 0.49546 0.50706 0.52167 0.52786 0.58448 0.61494 0.62579 0.64166 0.68473 0.68995 0.69805 0.75380 0.76988 0.78018 0.80304 0.82673 0.83210 0.85302 0.86788 0.88595 0.91697 0.94135 0.98317 0.99226 1.02587 1.02686 1.06085 1.07327 1.09569 1.10887 1.14667 1.19688 1.22536 1.27703 1.33132 1.37095 1.58923 1.63089 22.21616 22.43133 22.45536 22.53015 22.58543 22.60033 22.63347 22.78166 22.83919 22.85233 41.45211 41.47782 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 C C C C H H H H H H H H -0.268691 -0.426308 -0.074502 -0.213044 -0.373642 0.103376 -0.062742 0.001984 -0.010408 -0.754389 -0.029663 0.051040 0.242831 0.250056 0.213521 0.231018 0.343013 0.258681 0.258825 0.259045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.268691 -0.083295 0.168329 0.037012 0.070897 0.103376 -0.062742 0.001984 -0.010408 0.022162 -0.029663 0.051040 0.00000 9.35998000e-01 7.20499990e-01 5.13933232e-01 3.51375613e+02 1.98666798e+01 6.94806592e+01 5.59478680e+00 3.01513778e+00 6.49808396e+01 -20.8393 -9.1893 -0.0008 -0.0007 -0.0004 2.2673 3.7739 31.3240 39.4840 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 -20.6575 31.1609 39.4838 67.0801 91.4887 101.2552 166.2970 197.3692 227.8016 270.9362 310.7417 317.6970 346.2592 380.7196 425.9703 438.2097 464.9473 487.5038 507.1025 518.3087 562.3348 681.6407 800.0415 836.5711 934.3570 951.6396 1009.6749 1020.9106 1021.6614 1060.5701 1092.3915 1114.2052 1174.1129 1217.3773 1294.0581 1320.6950 1354.1467 1383.3882 1399.9163 1437.5220 1452.4228 1452.9960 1467.5796 2124.4032 2245.2452 2264.5791 2970.3211 2977.7807 3059.5378 3060.0779 3075.1428 3090.5638 3098.9476 3566.2314 1.0292 5.5768 5.1421 3.9340 4.5099 4.8148 5.2974 4.8030 5.2333 1.4857 5.1218 3.3725 3.1707 4.3131 6.9212 8.1555 8.8630 9.4157 10.9829 10.7081 6.6024 9.0550 3.8761 5.1888 1.9681 4.2527 1.4727 1.3910 1.3869 1.5856 1.3932 5.4061 1.3828 1.5838 1.2160 1.2884 1.3594 1.8793 1.3261 4.9656 1.0404 1.0406 1.0849 11.8422 11.9438 11.8280 1.0349 1.0678 1.0980 1.0982 1.0906 1.0888 1.0951 1.0666 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