Gaussian 09 GINC-KIMIK2065 CBGUSER 000000525 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.0398 0 1 AuxInfo=1/0/N:7,6,9,8,1,3,5,2,4/CRV:3.3,4.3,7.1,9.1/rA:15OOOO1O1CCC3C3HHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s7;s6;s7;s7;s1;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9288.inp" -scrdir="/scratch/" chk=000000525.chk nprocshared=4 mem=3GB #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 000000525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 6 13 8 14 9 15 8 9 7 8 10 9 11 12 1.4215 0.9726 1.3581 0.9809 1.3581 0.9809 1.2241 1.2217 1.5277 1.5154 1.0953 1.511 1.0955 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 1 1 1 7 7 8 6 6 6 9 9 11 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 13 14 15 7 8 10 8 10 10 9 11 12 11 12 12 4 6 6 5 7 7 107.4962 111.8887 111.879 108.3591 108.0882 108.0704 111.0529 111.7606 109.3883 112.0493 110.3841 109.6894 108.3688 107.3665 108.8849 122.9811 112.2229 124.7888 123.6678 110.0015 126.3279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 15 15 1 1 1 8 8 8 10 10 10 1 1 7 7 10 10 6 6 11 11 12 12 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 8 8 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 10 4 6 5 7 9 11 12 9 11 12 9 11 12 2 4 2 4 2 4 3 5 3 5 3 5 173.9343 -65.6303 52.6586 0.3141 179.376 0.2156 179.6425 -59.1167 -179.9949 60.0249 -177.6893 61.4325 -58.5477 59.8543 -61.0239 178.996 177.7804 -3.1777 -63.4837 115.5581 60.3367 -120.6214 179.0813 -1.5107 -58.8819 120.5261 58.5814 -122.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2095 LenP2D= 7708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.78D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00345 0.00435 0.00710 0.02237 0.02250 0.03964 0.04067 0.04672 0.04986 0.05619 0.06045 0.07969 0.08818 0.12945 0.14070 0.16294 0.16907 0.17951 0.18664 0.20755 0.22985 0.25095 0.25260 0.26110 0.29078 0.31573 0.33276 0.33862 0.34032 0.34483 0.41231 0.45242 0.50073 0.51348 0.52152 0.55605 0.86568 0.93452 RFO step: Lambda=-2.37671397D-08. 1 2 3 0.00188841 0.00000848 0.00000000 0.00000784 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.75046 1.88181 2.62477 1.88108 2.64125 1.88244 2.36681 2.36082 2.91280 2.88826 2.10105 2.86940 2.09063 2.08084 1.89316 1.92443 1.90791 1.89926 1.91669 1.91640 1.97152 1.88774 1.87158 1.92941 1.91536 1.92731 1.87725 1.91899 1.89453 2.15492 1.96728 2.16042 2.13936 1.94010 2.20312 -2.40669 -0.24045 1.81337 0.02019 -3.08653 0.00765 3.11389 -1.29076 2.92461 0.83678 2.85904 0.79122 -1.29661 0.79035 -1.27747 2.91788 -3.03569 0.14090 -0.91210 2.26449 1.16597 -1.94062 2.59103 -0.58749 -1.60126 1.50340 0.45860 -2.71992 -0.00001 0.00000 -0.00007 -0.00001 0.00007 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00010 0.00008 -0.00013 0.00001 -0.00004 0.00000 0.00007 0.00002 0.00018 -0.00004 -0.00021 -0.00001 0.00005 0.00003 -0.00008 0.00007 -0.00001 0.00055 -0.00006 -0.00064 -0.00055 0.00013 0.00054 -0.00006 0.00022 0.00010 -0.00009 -0.00005 -0.00012 0.00003 -0.00006 0.00005 0.00002 0.00006 -0.00008 0.00783 0.00747 0.00772 -0.00017 -0.00087 0.00003 0.00008 0.00076 0.00077 0.00072 0.00081 0.00082 0.00077 0.00038 0.00038 0.00034 -0.00375 -0.00445 -0.00346 -0.00416 -0.00326 -0.00396 -0.00001 0.00005 0.00017 0.00023 -0.00006 0.00001 -0.00005 -0.00002 -0.00008 -0.00002 0.00012 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00010 0.00004 -0.00008 0.00002 0.00010 -0.00001 -0.00008 -0.00009 0.00005 0.00003 0.00003 -0.00007 0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00004 -0.00006 0.00010 0.00108 0.00106 0.00118 0.00000 -0.00004 -0.00005 -0.00008 -0.00033 -0.00037 -0.00037 -0.00042 -0.00046 -0.00045 -0.00038 -0.00042 -0.00042 -0.00022 -0.00025 -0.00017 -0.00021 -0.00029 -0.00033 0.00072 0.00068 0.00077 0.00073 0.00080 0.00076 0.00005 0.00007 -0.00021 -0.00002 0.00008 0.00001 0.00008 0.00000 0.00021 -0.00003 -0.00022 -0.00003 0.00005 0.00003 -0.00017 0.00011 -0.00008 0.00057 0.00003 -0.00065 -0.00062 0.00005 0.00060 -0.00004 0.00025 0.00002 -0.00008 -0.00005 -0.00011 0.00007 -0.00007 0.00003 -0.00003 0.00000 0.00003 0.00891 0.00854 0.00889 -0.00017 -0.00090 -0.00002 0.00000 0.00043 0.00039 0.00035 0.00039 0.00036 0.00031 0.00000 -0.00004 -0.00008 -0.00396 -0.00470 -0.00363 -0.00437 -0.00355 -0.00429 0.00071 0.00073 0.00094 0.00097 0.00074 0.00076 2.75051 1.88187 2.62456 1.88107 2.64133 1.88245 2.36689 2.36082 2.91301 2.88823 2.10084 2.86937 2.09068 2.08087 1.89299 1.92454 1.90783 1.89983 1.91672 1.91575 1.97089 1.88779 1.87217 1.92937 1.91561 1.92733 1.87717 1.91894 1.89442 2.15499 1.96720 2.16045 2.13933 1.94010 2.20315 -2.39778 -0.23192 1.82227 0.02001 -3.08744 0.00763 3.11389 -1.29033 2.92500 0.83713 2.85943 0.79158 -1.29630 0.79034 -1.27751 2.91780 -3.03966 0.13620 -0.91573 2.26013 1.16242 -1.94490 2.59174 -0.58676 -1.60032 1.50436 0.45934 -2.71916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.006745 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.586260e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 5 6 6 6 7 7 7 6 13 8 14 9 15 8 9 7 8 10 9 11 12 1.4555 0.9958 1.389 0.9954 1.3977 0.9961 1.2525 1.2493 1.5414 1.5284 1.1118 1.5184 1.1063 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 8 9 1 1 1 7 7 8 6 6 6 9 9 11 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 13 14 15 7 8 10 8 10 10 9 11 12 11 12 12 4 6 6 5 7 7 108.4701 110.2616 109.3154 108.8195 109.8181 109.8018 112.9595 108.1596 107.2335 110.547 109.7421 110.4267 107.5584 109.95 108.5484 123.4681 112.7167 123.7829 122.5761 111.1595 126.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 15 15 1 1 1 8 8 8 10 10 10 1 1 7 7 10 10 6 6 11 11 12 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 8 8 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 7 8 10 4 6 5 7 9 11 12 9 11 12 9 11 12 2 4 2 4 2 4 3 5 3 5 3 -137.8934 -13.777 103.8987 1.1566 -176.8452 0.4382 178.4126 -73.9552 167.5677 47.9438 163.8107 45.3336 -74.2904 45.2835 -73.1936 167.1824 -173.9324 8.0731 -52.2595 129.746 66.8053 -111.1891 148.4551 -33.661 -91.7456 86.1383 26.2761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.0398 AuxInfo=1/0/N:7,6,9,8,1,3,5,2,4/CRV:3.3,4.3,7.1,9.1/rA:15OOOO1O1CCC3C3HHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s7;s6;s7;s7;s1;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.592259 0.000000 4.115510 5.165794 0.000000 2.678372 2.270008 5.741491 0.000000 2.841996 4.975466 2.275295 5.163985 0.000000 1.421466 2.386987 3.707505 2.431388 2.841477 0.000000 2.392195 2.942499 2.351946 3.451431 2.441946 1.527749 0.000000 2.377940 1.358121 4.859971 1.224112 4.342250 1.515398 2.508742 0.000000 2.882236 4.347237 1.358148 4.747007 1.221739 2.520007 1.511025 3.858225 0.000000 2.046019 2.662195 4.050121 3.127216 2.813486 1.095323 2.185061 2.144342 2.796537 0.000000 3.346763 2.663432 2.593115 3.867023 3.121794 2.167923 1.095453 2.772399 2.127549 2.537351 0.000000 2.644588 3.296456 2.575982 3.387468 3.118086 2.160252 1.096982 2.739435 2.115675 3.083565 1.783616 0.000000 0.972577 3.806328 5.018747 2.653213 3.505411 1.948779 3.233587 2.569871 3.731155 2.233900 4.079941 3.554060 0.000000 4.322500 0.980918 6.040042 2.393023 5.930249 3.259751 3.826897 1.949359 5.276888 3.571061 3.530025 4.012938 4.443544 0.000000 4.711434 6.066869 0.980917 6.589425 2.403354 4.458615 3.232568 5.720198 1.949274 4.683496 3.503472 3.488639 5.574810 6.965861 0.000000 3.3460130 0.9031171 0.7796346 -10.04683 -10.04161 -9.98145 -9.92904 -1.05370 -1.04094 -0.97219 -0.95672 -0.95051 -0.74396 -0.66693 -0.59401 -0.55438 -0.49498 -0.49129 -0.44542 -0.42769 -0.42523 -0.41759 -0.40775 -0.37213 -0.36208 -0.34811 -0.33674 -0.29780 -0.29402 -0.28377 -0.24947 -0.24289 -0.22461 -0.06028 -0.04249 0.02504 0.03724 0.04131 0.10717 0.11206 0.13519 0.14742 0.16519 0.17294 0.18560 0.20955 0.21630 0.25735 0.27423 0.29622 0.30654 0.30696 0.34017 0.36813 0.38938 0.41098 0.41800 0.42689 0.46592 0.49991 0.51908 0.55001 0.58496 0.60058 0.61363 0.63012 0.64811 0.67689 0.68536 0.73293 0.76888 0.77344 0.79254 0.82457 0.83779 0.87593 0.89772 0.90329 0.92076 0.98121 1.01882 1.04406 1.07358 1.18548 1.18929 1.35190 1.53364 1.56989 1.65805 1.67838 1.72140 22.33893 22.43111 22.55429 22.63321 41.43359 41.45187 41.48961 41.51616 41.53698 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 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 -18.82881 -18.81656 -18.77988 -18.76619 -18.76543 -10.04683 -10.04161 -9.98145 -9.92904 -1.05370 -1.04094 -0.97219 -0.95672 -0.95051 -0.74396 -0.66693 -0.59401 -0.55438 -0.49498 -0.49129 -0.44542 -0.42769 -0.42523 -0.41759 -0.40775 -0.37213 -0.36208 -0.34811 -0.33674 -0.29780 -0.29402 -0.28377 -0.24947 -0.24289 -0.22461 -0.06028 -0.04249 0.02504 0.03724 0.04131 0.10717 0.11206 0.13519 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13230 0.85949 0.94477 0.90879 1.24944 0.97445 1.24012 0.44023 0.21105 0.44979 1.13228 0.85945 0.95038 0.86588 1.12619 1.10661 1.24705 0.33000 0.30609 0.47834 1.13229 0.85944 0.95156 0.86799 1.01580 1.21798 1.24529 0.19944 0.43615 0.47419 1.13251 0.85918 0.97821 0.83524 1.17006 1.19366 1.02787 0.30951 0.37713 0.31488 1.13250 0.85918 0.97759 0.83895 1.29925 1.06071 1.03483 0.41562 0.25778 0.32162 1.17433 0.81411 0.74643 0.54297 0.88262 0.77375 0.94150 0.07762 0.01452 0.14776 1.17418 0.81414 0.73071 0.63056 0.84534 0.92743 0.94366 0.07719 0.16641 0.20140 1.17459 0.81387 0.81403 0.20373 0.91945 0.78607 0.76028 0.13332 0.12373 0.15100 1.17459 0.81402 0.81028 0.18615 0.89435 0.80893 0.75892 0.11552 0.10053 0.14299 0.51532 0.23747 0.50665 0.21833 0.50603 0.22257 0.49574 0.14623 0.47600 0.13510 0.47722 0.14129 0.4590 2.7124 -1.3393 3.0596 -43.7310 -52.1220 -53.2219 0.7553 -6.4100 2.1366 5.9606 -2.4303 -3.5303 0.7553 -6.4100 2.1366 -35.9587 -8.7568 0.3817 22.0744 32.4324 -4.4275 0.1809 -1.5241 -4.4501 11.3967 -937.4259 -278.2094 -116.4971 47.8777 -65.3357 4.2229 3.6590 5.9506 -0.1068 -233.5267 -238.8983 -76.2173 -9.1067 -1.0641 -0.5355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0398 AuxInfo=1/0/N:7,6,9,8,1,3,5,2,4/CRV:3.3,4.3,7.1,9.1/rA:15OOOO1O1CCC3C3HHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s7;s6;s7;s7;s1;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.681045 0.000000 3.977501 5.264007 0.000000 2.743196 2.327362 5.900532 0.000000 3.423841 4.662567 2.322621 5.363914 0.000000 1.455481 2.429992 3.682738 2.456321 2.916332 0.000000 2.437566 2.921927 2.406507 3.601963 2.471561 1.541388 0.000000 2.441892 1.388968 4.942158 1.252463 4.330862 1.528400 2.559264 0.000000 3.050881 4.218897 1.397690 4.901109 1.249294 2.514830 1.518420 3.870016 0.000000 2.109742 2.725725 3.983380 3.087799 2.529053 1.111830 2.163396 2.139877 2.623810 0.000000 3.386802 2.498799 2.906765 3.875986 2.948860 2.179871 1.106314 2.703898 2.131450 2.584393 0.000000 2.606774 3.431980 2.470697 3.730905 3.304588 2.184742 1.101133 2.935795 2.158484 3.077305 1.792054 0.000000 0.995810 3.734649 4.919750 2.179974 4.371375 2.007093 3.195338 2.358334 4.008176 2.659573 4.021731 3.252842 0.000000 4.406255 0.995427 6.209025 2.427011 5.652412 3.299908 3.860706 1.969195 5.203151 3.606010 3.412978 4.241516 4.271006 0.000000 4.636785 6.087502 0.996144 6.741248 2.402482 4.419969 3.275236 5.770734 1.966442 4.541273 3.740665 3.445467 5.614265 7.055673 0.000000 3.1940273 0.8540524 0.7789599 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= 101 101 101 101 102 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2093 LenP2D= 7696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.65D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -531.251589099700 -531.330196598405 -0.078607498705 -531.400957405029 -0.070760806624 -530.856714965016 0.544242440013 -531.484041564861 -0.627326599845 -531.525166544378 -0.041124979517 -531.531647192291 -0.006480647913 -531.531848620734 -0.000201428443 -531.531851210986 -0.000002590251 -531.531860030887 -0.000008819902 -531.531863877569 -0.000003846682 -531.531863857959 0.000000019610 -531.531863912955 -0.000000054996 -531.531863927023 -0.000000014069 -531.531863929555 -0.000000002532 -531.531863929595 -0.000000000041 -531.531863929600 -0.000000000005 -531.531863929605 -0.000000000005 -531.531863930 18 5.299279172517e+02 -2.175071927632e+03 6.512874218250e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14778631. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80596655e-01 1.06713152e+00 -5.26913112e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 -0.012868489 -0.010635103 0.016896757 -0.008070839 0.024358870 -0.016843238 -0.010507552 0.024528187 0.017389032 0.027090015 -0.020229930 0.018505925 -0.015067600 -0.029951001 -0.024051993 -0.003488647 0.001148943 -0.002061532 0.000659725 -0.001669810 -0.001769254 -0.014220884 0.004088109 -0.004218289 0.025996536 0.007318576 0.002796185 -0.002181337 0.009443391 -0.011289113 0.001968686 0.005608478 0.000609279 0.002047753 0.002228359 0.004965215 0.008320783 -0.014760687 -0.001748815 0.010933030 0.003140071 0.003001838 -0.010611178 -0.004616452 -0.002181994 0.029951001 0.012965908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.547323287811 -531.547424895967 -0.000101608156 -531.547423600973 0.000001294994 -531.547425803915 -0.000002202943 -531.547426285104 -0.000000481189 -531.547426330572 -0.000000045468 -531.547426330838 -0.000000000266 -531.547426330876 -0.000000000038 -531.547426330882 -0.000000000006 -531.547426330887 -0.000000000005 -531.547426331 10 5.293306987991e+02 -2.158031352570e+03 6.430045335164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14777214. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -18.843234 -18.819844 -18.800309 -18.775632 -18.770986 -10.066016 -10.048671 -9.990056 -9.934355 -1.050795 -1.026188 -0.974193 -0.947020 -0.941886 -0.743437 -0.665692 -0.587157 -0.551790 -0.503193 -0.479598 -0.450391 -0.432134 -0.421903 -0.414834 -0.411935 -0.374354 -0.366703 -0.346683 -0.342175 -0.307243 -0.302149 -0.284162 -0.269056 -0.243851 -0.233571 -0.082301 -0.056325 0.010084 0.032987 0.045233 0.096544 0.108157 0.120036 0.135694 0.142055 0.152026 0.179064 0.194060 0.214817 0.247675 0.251590 0.284222 0.295388 0.301795 0.330538 0.367841 0.381399 0.389972 0.408774 0.414844 0.454055 0.468137 0.481850 0.543178 0.575959 0.597569 0.604081 0.617659 0.647145 0.684490 0.704774 0.742814 0.763523 0.773147 0.786908 0.804291 0.816815 0.843100 0.873652 0.886828 0.933082 0.959567 0.995502 1.025817 1.045997 1.142007 1.194759 1.308093 1.530018 1.559657 1.632427 1.673312 1.702880 22.304803 22.413787 22.542366 22.616038 41.419651 41.438257 41.476449 41.514586 41.521882 29.116026 29.116071 29.117292 29.117141 29.118295 15.956662 15.958069 15.958865 15.954950 2.507459 2.513858 2.764397 2.801388 2.670692 1.642742 1.769629 1.981996 1.843538 1.604040 1.331625 2.345254 1.998941 1.546442 1.863852 1.985847 1.988153 1.862360 1.847331 2.094015 2.401595 2.340372 2.404846 2.446161 2.416115 2.279330 2.314537 2.331640 1.627338 1.587043 1.810480 1.475158 1.917755 2.118454 2.070472 2.436549 1.283276 1.490436 1.796450 1.703153 1.893780 2.339381 1.481012 1.416961 1.792516 1.990279 1.704436 2.163518 1.998765 1.789991 2.069776 2.778753 2.073410 3.325746 2.861812 2.664307 2.454854 2.421619 2.602080 2.649239 2.299986 2.517601 2.730442 2.902343 2.809803 2.704844 2.775422 2.827126 2.723374 2.906269 2.917172 2.689687 3.059479 2.978462 2.660111 2.590527 2.856213 2.762136 2.829755 4.867043 4.835758 5.009989 5.134994 5.088455 57.409077 57.403495 57.397055 57.379325 105.855053 105.855150 105.847404 105.844860 105.842753 5.293306987991D+02 PT702.300S 2017-04-15T00:12:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C H H H H H H -0.410423 -0.402273 -0.400121 -0.198246 -0.198027 -0.115594 -0.511023 0.119930 0.193724 0.247206 0.275021 0.271405 0.358032 0.388900 0.381491 0.00000 -10.06602 -10.04867 -9.99006 -9.93436 -1.05080 -1.02619 -0.97419 -0.94702 -0.94189 -0.74344 -0.66569 -0.58716 -0.55179 -0.50319 -0.47960 -0.45039 -0.43213 -0.42190 -0.41483 -0.41193 -0.37435 -0.36670 -0.34668 -0.34218 -0.30724 -0.30215 -0.28416 -0.26906 -0.24385 -0.23357 -0.08230 -0.05633 0.01008 0.03299 0.04523 0.09654 0.10816 0.12004 0.13569 0.14206 0.15203 0.17906 0.19406 0.21482 0.24767 0.25159 0.28422 0.29539 0.30180 0.33054 0.36784 0.38140 0.38997 0.40877 0.41484 0.45405 0.46814 0.48185 0.54318 0.57596 0.59757 0.60408 0.61766 0.64715 0.68449 0.70477 0.74281 0.76352 0.77315 0.78691 0.80429 0.81682 0.84310 0.87365 0.88683 0.93308 0.95957 0.99550 1.02582 1.04600 1.14201 1.19476 1.30809 1.53002 1.55966 1.63243 1.67331 1.70288 22.30480 22.41379 22.54237 22.61604 41.41965 41.43826 41.47645 41.51459 41.52188 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 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 -18.84323 -18.81984 -18.80031 -18.77563 -18.77099 -10.06602 -10.04867 -9.99006 -9.93436 -1.05080 -1.02619 -0.97419 -0.94702 -0.94189 -0.74344 -0.66569 -0.58716 -0.55179 -0.50319 -0.47960 -0.45039 -0.43213 -0.42190 -0.41483 -0.41193 -0.37435 -0.36670 -0.34668 -0.34218 -0.30724 -0.30215 -0.28416 -0.26906 -0.24385 -0.23357 -0.08230 -0.05633 0.01008 0.03299 0.04523 0.09654 0.10816 0.12004 0.13569 0.14206 0.15203 0.17906 0.19406 0.21482 0.24767 0.25159 0.28422 0.29539 0.30180 0.33054 0.36784 0.38140 0.38997 0.40877 0.41484 0.45405 0.46814 0.48185 0.54318 0.57596 0.59757 0.60408 0.61766 0.64715 0.68449 0.70477 0.74281 0.76352 0.77315 0.78691 0.80429 0.81682 0.84310 0.87365 0.88683 0.93308 0.95957 0.99550 1.02582 1.04600 1.14201 1.19476 1.30809 1.53002 1.55966 1.63243 1.67331 1.70288 22.30480 22.41379 22.54237 22.61604 41.41965 41.43826 41.47645 41.51459 41.52188 0.00000 -0.00001 -0.00004 -0.00009 0.58058 0.00000 0.00000 0.00000 0.00000 -0.01055 -0.00275 -0.03985 -0.04501 -0.10814 0.03783 0.02060 -0.01450 0.01692 0.01500 -0.00078 -0.00267 0.00382 -0.00983 -0.00004 0.00194 0.00906 0.01373 -0.00663 -0.00335 0.00287 0.04773 0.00289 -0.00361 0.00045 0.00062 0.00163 -0.00355 -0.00473 -0.00761 -0.05718 0.01684 0.00702 0.00335 0.00284 -0.00423 -0.00124 -0.00272 0.00342 -0.00870 -0.00052 -0.02844 -0.00883 -0.00147 0.00785 0.00715 -0.00406 -0.00602 -0.00553 0.00474 0.00124 0.00177 -0.00191 0.00143 0.00498 0.00857 -0.01201 0.00729 0.00191 0.00390 0.00484 -0.01045 -0.00362 -0.00831 -0.00583 -0.01631 0.01003 0.00124 0.01853 0.01233 0.02156 -0.01207 0.02307 0.00699 0.00917 0.01516 -0.03977 0.00886 -0.03218 0.03897 0.01066 -0.06730 -0.06313 -0.09512 -0.00250 0.00269 -0.00222 -0.00083 -0.18371 -0.21566 -1.11191 -1.29056 0.11363 0.00000 0.00000 -0.00002 -0.00007 0.45928 0.00003 -0.00002 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13234 0.85947 0.94543 0.91345 1.12250 1.03249 1.28693 0.37424 0.30232 0.48166 1.13235 0.85939 0.95397 0.88398 1.11404 1.08531 1.25074 0.32732 0.30671 0.49233 1.13238 0.85935 0.95697 0.88623 1.00182 1.25422 1.18567 0.21276 0.50146 0.41856 1.13256 0.85915 0.97766 0.85827 1.16217 1.17962 1.02887 0.30866 0.37451 0.36161 1.13255 0.85915 0.97854 0.85298 1.28990 1.02177 1.06140 0.43565 0.35624 0.24611 1.17439 0.81412 0.74434 0.56603 0.86706 0.76103 0.94129 0.04592 0.02279 0.16125 1.17422 0.81420 0.73085 0.64079 0.84083 0.91812 0.94120 0.07220 0.15828 0.18805 1.17468 0.81392 0.81357 0.23540 0.92582 0.78001 0.72013 0.11810 0.10354 0.16706 1.17470 0.81399 0.81365 0.21976 0.87996 0.72100 0.81491 0.10010 0.16178 0.07717 0.50277 0.22907 0.50139 0.22684 0.50431 0.22884 0.47328 0.15908 0.46921 0.13633 0.47200 0.14692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C H H H H H H -0.450837 -0.406151 -0.409418 -0.243066 -0.234284 -0.098205 -0.478749 0.147778 0.222973 0.268161 0.271769 0.266849 0.367637 0.394455 0.381087 0.00000 4.43275507e-01 1.07525872e+00 1.66992202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1267 2.7330 0.4245 2.9865 -43.5608 -51.7929 -56.2976 3.2241 -5.1581 -0.5441 6.9897 -1.2425 -5.7471 3.2241 -5.1581 -0.5441 -37.1702 -4.7239 17.7447 14.5139 25.8918 3.2516 14.7664 -3.7717 4.8579 2.1961 -976.7395 -267.2285 -173.9318 110.0818 -61.6650 29.0268 3.3055 -2.1717 11.7234 -218.2937 -266.5066 -77.2530 -12.8607 5.4899 10.7379 0 -531.5474263 5.377E-9 2.94E-5 5.1966372,-0.9237776,-4.2728596,2.3970513,-3.8349241,-0.4045245 C01 [X(C4H6O5)] 0.4432755 1.0752587 0.1669922 @ -0.000007989 0.000004134 -0.000024035 0.000003603 -0.000065306 0.000031895 -0.000043322 0.000020631 0.000066205 0.000021303 -0.000022703 0.000016405 -0.000010719 -0.000002860 0.000002625 0.000003832 -0.000019984 0.000009425 -0.000009859 0.000000174 -0.000019592 -0.000001051 0.000099556 -0.000046882 0.000075318 -0.000010445 -0.000062644 -0.000007798 0.000000411 0.000007349 -0.000009635 0.000010369 0.000026774 0.000001314 -0.000017486 0.000005860 0.000002337 0.000003540 -0.000008179 -0.000012977 0.000008347 0.000009383 -0.000004356 -0.000008379 -0.000014588 128.0398 AuxInfo=1/0/N:7,6,9,8,1,3,5,2,4/CRV:3.3,4.3,7.1,9.1/rA:15OOOO1O1CCC3C3HHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s7;s6;s7;s7;s1;s2;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000000525 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.0398 0 1 AuxInfo=1/0/N:7,6,9,8,1,3,5,2,4/CRV:3.3,4.3,7.1,9.1/rA:15OOOO1O1CCC3C3HHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s7;s6;s7;s7;s1;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21075.inp" -scrdir="/scratch/" chk=000000525-Freq.chk nprocshared=8 mem=31GB #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 000000525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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| 0.000104 0.000037 0.017871 0.006100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.801680e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 454.1486836470 102 240 102 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0398 AuxInfo=1/0/N:7,6,9,8,1,3,5,2,4/CRV:3.3,4.3,7.1,9.1/rA:15OOOO1O1CCC3C3HHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s7;s6;s7;s7;s1;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.681046 0.000000 3.977501 5.264007 0.000000 2.743196 2.327362 5.900532 0.000000 3.423841 4.662567 2.322621 5.363914 0.000000 1.455482 2.429991 3.682739 2.456322 2.916332 0.000000 2.437566 2.921927 2.406507 3.601963 2.471561 1.541388 0.000000 2.441893 1.388968 4.942159 1.252463 4.330862 1.528400 2.559264 0.000000 3.050881 4.218897 1.397690 4.901109 1.249294 2.514830 1.518419 3.870016 0.000000 2.109742 2.725725 3.983380 3.087799 2.529054 1.111830 2.163397 2.139877 2.623809 0.000000 3.386803 2.498799 2.906766 3.875986 2.948860 2.179870 1.106315 2.703897 2.131450 2.584393 0.000000 2.606774 3.431979 2.470697 3.730905 3.304588 2.184742 1.101133 2.935795 2.158483 3.077304 1.792054 0.000000 0.995810 3.734649 4.919750 2.179975 4.371374 2.007093 3.195338 2.358334 4.008175 2.659573 4.021731 3.252842 0.000000 4.406256 0.995427 6.209026 2.427010 5.652412 3.299908 3.860706 1.969194 5.203151 3.606011 3.412978 4.241516 4.271006 0.000000 4.636785 6.087502 0.996143 6.741248 2.402481 4.419969 3.275236 5.770735 1.966442 4.541273 3.740666 3.445467 5.614265 7.055673 0.000000 C4H6O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0398 AuxInfo=1/0/N:7,6,9,8,1,3,5,2,4/CRV:3.3,4.3,7.1,9.1/rA:15OOOO1O1CCC3C3HHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s7;s6;s7;s7;s1;s2;s3;/rC:;;;;;;;;;;;;;;; 3.1940273 0.8540523 0.7789599 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= 2211 NPrTT= 11532 LenC2= 2093 LenP2D= 7696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.65D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -531.275361906441 -531.349847676136 -0.074485769695 -531.412267414204 -0.062419738068 -530.832867862121 0.579399552082 -531.497545029249 -0.664677167127 -531.539252489423 -0.041707460174 -531.547155962330 -0.007903472907 -531.547455448819 -0.000299486489 -531.547464193935 -0.000008745116 -531.547466084899 -0.000001890963 -531.547440835656 0.000025249243 -531.547440726822 0.000000108833 -531.547440883162 -0.000000156340 -531.547440890234 -0.000000007072 -531.547440894187 -0.000000003953 -531.547440894366 -0.000000000179 -531.547440894365 0.000000000001 -531.547440894 17 5.293306069088e+02 -2.158031123529e+03 6.430043920786e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14777586. IVT= 51388 IEndB= 51388 NGot= 4160749568 MDV= 4146898550 LenX= 4146898550 LenY= 4146887705 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14768262. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.89D-15 2.08D-09 XBig12= 7.93D+01 5.33D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.89D-15 2.08D-09 XBig12= 5.50D+01 2.50D+00. 45 vectors produced by pass 2 Test12= 4.89D-15 2.08D-09 XBig12= 1.49D-01 7.03D-02. 45 vectors produced by pass 3 Test12= 4.89D-15 2.08D-09 XBig12= 1.57D-04 1.66D-03. 32 vectors produced by pass 4 Test12= 4.89D-15 2.08D-09 XBig12= 2.16D-08 2.26D-05. 3 vectors produced by pass 5 Test12= 4.89D-15 2.08D-09 XBig12= 4.00D-12 3.67D-07. 1 vectors produced by pass 6 Test12= 4.89D-15 2.08D-09 XBig12= 1.02D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.19D-15 Solved reduced A of dimension 216 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.177 -0.207 53.521 -1.409 -0.475 47.820 112.030 8.419 97.455 -5.851 -3.080 97.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT199.900S 2017-04-15T00:13:28.000+02:00 -18.84324 -18.81985 -18.80031 -18.77564 -18.77099 -10.06602 -10.04867 -9.99006 -9.93436 -1.05080 -1.02619 -0.97419 -0.94702 -0.94189 -0.74344 -0.66569 -0.58716 -0.55179 -0.50320 -0.47960 -0.45039 -0.43214 -0.42190 -0.41484 -0.41194 -0.37436 -0.36671 -0.34668 -0.34218 -0.30725 -0.30215 -0.28416 -0.26906 -0.24385 -0.23357 -0.08230 -0.05633 0.01008 0.03299 0.04524 0.09654 0.10815 0.12004 0.13569 0.14206 0.15201 0.17906 0.19406 0.21481 0.24767 0.25158 0.28423 0.29534 0.30178 0.33053 0.36783 0.38140 0.38998 0.40877 0.41484 0.45405 0.46815 0.48185 0.54318 0.57595 0.59757 0.60408 0.61765 0.64714 0.68448 0.70476 0.74281 0.76352 0.77313 0.78691 0.80427 0.81681 0.84310 0.87365 0.88683 0.93307 0.95956 0.99550 1.02581 1.04599 1.14201 1.19475 1.30809 1.53003 1.55966 1.63241 1.67331 1.70289 22.30480 22.41379 22.54236 22.61604 41.41964 41.43826 41.47645 41.51459 41.52188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C H H H H H H -0.450836 -0.406142 -0.409408 -0.243074 -0.234277 -0.098186 -0.478818 0.147763 0.222969 0.268158 0.271791 0.266861 0.367644 0.394468 0.381085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O O C C C C -0.083192 -0.011674 -0.028323 -0.243074 -0.234277 0.169973 0.059835 0.147763 0.222969 0.00000 3.82335372e-01 -1.04355162e+00 -3.81423239e-01 7.61769318e+01 -2.07169793e-01 5.35207565e+01 -1.40863509e+00 -4.75445688e-01 4.78196694e+01 -4.4334 -3.2223 0.0002 0.0002 0.0009 6.6101 28.5591 54.4835 62.7562 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 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 28.4679 54.4810 62.7486 141.8734 211.6995 240.9451 316.9347 377.5388 410.5794 467.2722 506.4723 560.4786 591.8874 622.7194 659.7666 683.4111 837.0047 872.9316 919.5668 1023.7102 1044.3124 1084.0626 1092.1027 1204.7587 1222.4693 1254.3933 1289.0060 1310.5338 1352.4149 1391.4791 1427.0138 1645.1945 1669.3565 2962.5535 3021.2122 3107.8469 3490.3340 3514.0032 3518.2417 8.2496 8.2845 5.1325 5.5743 6.4451 1.5577 4.3520 2.1502 4.0444 4.0455 2.2851 3.7239 1.6709 2.1239 1.6882 3.2328 5.1725 3.2060 3.4318 3.5534 2.6755 2.4152 2.3122 1.2037 1.1824 1.4091 1.6099 1.4985 1.7810 1.8640 1.1004 9.3324 8.6228 1.0814 1.0626 1.0986 1.0654 1.0639 1.0643 0.0039 0.0145 0.0119 0.0661 0.1702 0.0533 0.2576 0.1806 0.4017 0.5204 0.3453 0.6892 0.3449 0.4852 0.4330 0.8896 2.1351 1.4394 1.7098 2.1940 1.7191 1.6723 1.6248 1.0294 1.0411 1.3063 1.5760 1.5164 1.9192 2.1264 1.3203 14.8825 14.1578 5.5921 5.7145 6.2516 7.6470 7.7402 7.7621 4.8677 6.6004 1.4267 1.5383 4.1219 95.7501 12.8342 41.4638 9.9428 23.1269 27.5968 79.2999 78.1742 60.4640 132.9393 45.1765 24.3663 5.1739 2.0146 161.3382 318.8364 155.9091 32.8248 1.7756 41.0864 30.6223 43.0862 21.9205 52.7707 20.5069 32.9234 242.7677 217.3362 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