Gaussian 09 GINC-KIMIK2068 CBGUSER 000066390 EM64L-G09RevD.01 30-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 47.083903199999995 0 1 AuxInfo=1/0/N:2,1/rA:5SiFHHH/rB:s1;s1;s1;s1;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18621.inp" -scrdir="/scratch/" chk=000066390.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 000066390 1 2 3 4 5 28 19 1 1 1 27.9769284 18.9984033 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.5986 1.485 1.485 1.485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.2217 109.2216 109.2219 109.7169 109.7218 109.72 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 5 5 5 3 3 4 4 119.6915 -119.6947 119.6935 -120.6119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 24 100 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 5 5 5 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= 253 NPrTT= 1131 LenC2= 253 LenP2D= 963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 2.66D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04936 0.05610 0.08866 0.15907 0.16000 0.17539 0.17540 0.18271 0.28459 RFO step: Lambda=-4.84886535D-05 EMin= 4.93602608D-02 1 2 3 0.00364774 0.00001871 0.00000000 0.00002761 0.00002041 0.00002041 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.24422 2.84480 2.84483 2.84479 1.89288 1.89274 1.89247 1.92789 1.92841 1.92837 2.07214 -2.07227 2.07208 -2.13884 0.00117 -0.00151 -0.00151 -0.00151 -0.00011 -0.00016 -0.00029 0.00005 0.00024 0.00026 -0.00021 0.00018 -0.00023 -0.00041 0.00536 0.00036 0.00036 0.00036 -0.00090 -0.00091 -0.00092 0.00087 0.00090 0.00090 -0.00113 0.00112 -0.00114 -0.00226 0.00072 -0.00855 -0.00856 -0.00857 -0.00295 -0.00280 -0.00258 0.00290 0.00256 0.00255 -0.00360 0.00367 -0.00349 -0.00715 0.00608 -0.00819 -0.00820 -0.00821 -0.00383 -0.00369 -0.00351 0.00372 0.00342 0.00342 -0.00474 0.00480 -0.00464 -0.00944 3.25030 2.83661 2.83663 2.83658 1.88905 1.88904 1.88896 1.93161 1.93183 1.93179 2.06740 -2.06747 2.06744 -2.14828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001514 0.000792 0.008712 0.003652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.677455e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.7168 1.5054 1.5054 1.5054 -DE/DX = 0.0012|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = -0.0015 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 108.4541 108.4459 108.4304 110.4602 110.4895 110.4876 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003 D1 D2 D3 2 2 2 1 1 1 4 5 5 3 3 4 118.7247 -118.7324 118.7213 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002 1 0 0 0 0 0 47.083903199999995 AuxInfo=1/0/N:2,1/rA:5SiFHHH/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.598600 0.000000 1.485005 2.514731 0.000000 1.485015 2.514737 2.428682 0.000000 1.484989 2.514722 2.428733 2.428715 0.000000 85.0120909 14.2161209 14.2160620 -3.52792 -1.08542 -0.51697 -0.39578 -0.38474 -0.38474 -0.30352 -0.30351 -0.01621 0.06112 0.06114 0.07484 0.26838 0.28445 0.28446 0.39568 0.82510 0.82512 0.82826 0.94892 0.95666 0.95666 1.56828 4.76541 4.76546 4.86060 5.35750 52.86858 142.67253 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 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 -65.49277 -24.25235 -5.11972 -3.53304 -3.52792 -3.52792 -1.08542 -0.51697 -0.39578 -0.38474 -0.38474 -0.30352 -0.30351 -0.01621 0.06112 0.06114 0.07484 0.26838 0.28445 0.28446 0.39568 0.82510 0.82512 0.82826 0.94892 0.95666 0.95666 1.56828 4.76541 4.76546 4.86060 5.35750 52.86858 142.67253 0.40234 0.00000 -0.11258 -0.00092 0.00000 0.00000 0.00653 0.02618 -0.00369 0.00000 0.00000 0.00000 0.00000 -0.00627 0.00000 0.00001 0.02515 -0.02035 0.00000 0.00000 -0.01126 0.00000 0.00000 0.00164 -0.01299 0.00000 0.00000 -0.00107 0.00000 0.00000 0.01099 0.11024 -0.00029 -1.50723 0.66515 0.00000 -0.30978 -0.00257 0.00000 0.00000 0.01879 0.07549 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01800 0.00000 0.00002 0.07237 -0.05578 0.00001 0.00000 -0.03223 0.00002 0.00001 0.00725 -0.03909 -0.00001 -0.00001 -0.00111 0.00000 0.00000 0.04256 0.43480 -0.00004 1.79712 0.01462 -0.00001 0.50995 0.00454 0.00000 0.00000 -0.03839 -0.15617 0.02213 0.00000 0.00000 0.00000 0.00000 0.03669 0.00000 -0.00004 -0.14872 0.08873 -0.00001 0.00000 0.06464 -0.00008 -0.00003 -0.03963 0.09627 0.00003 0.00002 -0.01673 -0.00001 0.00002 -0.21876 -2.35103 0.00087 -1.21714 -0.00481 -0.00003 0.59736 0.00496 0.00000 0.00000 -0.06520 -0.29991 0.04113 0.00000 0.00000 0.00000 0.00000 0.08466 0.00001 -0.00008 -0.34390 0.40471 -0.00006 0.00003 0.17796 0.00017 0.00007 0.08261 0.16446 0.00005 0.00003 0.09938 0.00001 -0.00002 0.21704 2.66197 0.00333 0.76327 0.00176 0.00007 0.05556 -0.00172 0.00000 0.00000 0.09897 0.53240 -0.02626 0.00000 0.00000 0.00000 0.00000 -0.15778 -0.00002 0.00014 0.74279 -2.09374 0.00030 -0.00017 -0.75380 -0.00079 -0.00031 -0.37264 -1.02729 -0.00028 -0.00022 -0.05186 0.00000 0.00000 -0.06412 -1.51333 0.00334 -0.31151 -0.00095 0.00150 -0.01998 -0.00222 0.00000 0.00000 0.01757 0.23222 -0.22109 -0.00001 0.00000 0.00001 0.00000 -0.07738 -0.00003 0.00049 1.35936 3.19563 -0.00049 0.00032 0.59460 -0.00210 -0.00080 -1.03794 2.18706 0.00062 0.00050 -1.39832 0.00002 -0.00004 0.36746 0.84394 -0.13294 0.16940 -0.00002 -0.00001 -0.00752 1.01007 -0.00011 0.00010 0.06346 -0.01271 0.14185 0.00000 0.00000 0.00000 0.00000 -0.15173 0.00000 -0.00002 -0.05603 0.07700 -0.00001 0.00001 -0.34188 -0.00016 -0.00006 -0.07882 0.03907 0.00001 0.00001 -0.05677 0.00002 -0.00003 0.26930 -0.04014 -0.00096 -0.00318 0.00000 0.00000 0.00000 0.00015 0.86771 -0.51815 0.00000 0.00000 0.00000 0.07137 -0.11885 -0.06068 0.10232 0.00000 -0.13907 0.03477 -0.00001 -0.00002 -0.24841 -0.19661 -0.00001 0.00499 0.01141 -0.00002 -0.00004 0.09744 0.05651 0.00000 0.20536 -0.13792 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.51815 0.86771 0.00000 0.00000 0.00000 -0.11886 -0.07136 0.10231 0.06068 0.00000 -0.03478 -0.13908 0.00005 0.00006 0.19661 -0.24840 0.00000 0.01141 -0.00499 -0.00002 0.00001 0.05650 -0.09744 0.00000 0.13792 0.20536 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00202 0.25208 -0.00003 0.00003 0.01111 -0.00352 0.02358 0.00000 0.00000 0.00000 0.00000 -0.02999 0.00000 0.00000 -0.01541 0.02407 0.00000 0.00000 -0.08625 -0.00007 -0.00003 -0.03415 -0.01768 0.00000 0.00000 -0.05100 0.00011 -0.00015 1.33679 -0.14920 0.00140 -0.00540 0.00000 0.00000 0.00000 0.00004 0.21644 -0.12925 0.00000 0.00000 0.00000 0.01398 -0.02328 -0.01088 0.01834 0.00000 -0.02725 0.00681 0.00000 -0.00001 -0.06841 -0.05415 0.00000 0.00339 0.00774 -0.00001 0.00000 -0.00556 -0.00322 0.00000 1.09227 -0.73357 -0.00017 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.12925 0.21644 0.00000 0.00000 0.00000 -0.02328 -0.01398 0.01834 0.01088 0.00000 -0.00682 -0.02725 0.00001 0.00001 0.05415 -0.06841 0.00000 0.00774 -0.00339 -0.00001 0.00000 -0.00322 0.00555 0.00000 0.73357 1.09227 0.00006 0.00000 0.00000 0.00000 -0.00013 -0.00046 -0.00216 0.04655 -0.00001 0.00000 -0.06709 0.01793 -0.24875 0.00000 0.00000 0.00000 0.00001 0.32379 -0.00001 0.00005 0.17959 -0.32493 0.00004 -0.00006 1.38532 0.00141 0.00055 0.68563 0.12611 0.00002 0.00003 0.54685 -0.00009 0.00013 -1.17644 0.22702 0.03730 0.02409 0.00000 0.00000 0.00000 0.00001 0.03777 -0.02255 0.00000 0.00000 0.00001 -0.13375 0.22274 0.11517 -0.19420 -0.00001 0.33159 -0.08290 0.00002 0.00007 0.98748 0.78159 0.00003 -0.02721 -0.06224 0.00010 0.00011 -0.24855 -0.14414 0.00000 -0.83795 0.56277 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02255 0.03777 0.00000 0.00000 0.00000 0.22275 0.13374 -0.19419 -0.11518 0.00000 0.08294 0.33164 -0.00011 -0.00021 -0.78158 0.98746 0.00001 -0.06223 0.02722 0.00011 -0.00001 -0.14414 0.24857 -0.00001 -0.56276 -0.83795 -0.00005 0.00000 0.00000 0.00000 -0.00004 -0.00034 -0.00044 -0.00946 0.00000 0.00000 0.00291 0.05044 -0.04051 0.00000 0.00000 0.00000 0.00000 1.08976 0.00000 0.00012 0.30142 0.53047 -0.00006 0.00008 -1.02380 -0.00093 -0.00036 -0.45575 0.39259 0.00012 0.00009 0.15046 0.00003 -0.00005 0.43392 -0.00166 0.02906 0.00683 0.00000 0.00000 0.00000 0.00000 -0.00748 0.00446 0.00000 0.00000 0.00000 -0.09036 0.15048 0.03157 -0.05325 0.00002 1.41777 -0.35457 0.00015 -0.00006 -0.95337 -0.75461 -0.00002 -0.27315 -0.62480 0.00109 -0.00030 0.77677 0.45048 -0.00001 0.35805 -0.24047 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00446 -0.00748 0.00000 0.00000 0.00000 0.15047 0.09034 -0.05323 -0.03158 -0.00004 0.35445 1.41778 -0.00040 0.00011 0.75462 -0.95343 -0.00002 -0.62480 0.27320 0.00110 0.00000 0.45046 -0.77686 0.00004 0.24047 0.35805 0.00001 -0.00001 0.00000 0.00000 0.00000 0.57959 -0.00013 0.00070 0.00000 0.00000 -0.14257 0.03574 0.02553 0.00000 0.00000 0.00000 0.00000 -0.03735 0.00000 0.00000 0.01753 0.01839 0.00000 0.00000 -0.01069 -0.00007 -0.00003 -0.03177 -0.00289 0.00000 0.00000 0.15137 0.00000 0.00000 0.00560 -0.00322 -1.73491 0.00034 0.00000 0.46071 -0.00012 0.00082 0.00000 0.00000 -0.18849 0.04753 0.03433 0.00000 0.00000 0.00000 0.00000 -0.04822 0.00000 0.00001 0.02396 0.02494 0.00000 0.00000 -0.01548 -0.00009 -0.00004 -0.04541 -0.00433 0.00000 0.00000 0.24574 0.00000 0.00000 0.00576 -0.00281 1.87964 -0.00087 0.00002 0.00612 -0.00004 -0.00112 0.00000 0.00000 0.55001 -0.14385 -0.11219 0.00000 0.00000 0.00000 0.00000 0.10750 0.00000 -0.00002 -0.08336 -0.07921 0.00002 -0.00001 0.07143 0.00042 0.00017 0.20090 0.02383 0.00000 -0.00001 -1.87487 0.00000 0.00000 0.00327 -0.00713 -0.37964 -0.00311 -0.00007 -0.00333 -0.00012 0.00011 0.00000 0.00000 0.49936 -0.18199 -0.08318 0.00000 0.00000 0.00000 0.00000 0.62280 0.00000 -0.00005 -0.15541 -0.28521 0.00005 -0.00002 -0.13412 0.00023 0.00008 0.11497 -0.10472 -0.00003 -0.00002 2.36466 -0.00001 0.00002 -0.18110 0.06610 0.29086 0.01240 -0.00002 0.00110 0.00042 -0.00254 0.00000 0.00000 0.13448 0.27450 0.61256 0.00001 -0.00001 0.00000 0.00000 0.25274 0.00001 -0.00004 -0.16992 0.04675 -0.00001 -0.00001 0.39222 -0.00146 -0.00058 -0.70009 -0.38359 -0.00010 -0.00008 -0.14818 -0.00001 0.00001 -0.06766 0.02878 -0.01045 0.00353 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00006 0.00000 0.00000 0.00001 -0.28695 0.47793 -0.24629 0.41525 0.00000 -0.21218 0.05306 -0.00002 0.00000 -0.00513 -0.00405 -0.00001 -0.35055 -0.80176 0.00137 0.00003 -0.01408 -0.00816 -0.00001 0.00936 -0.00629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00010 0.00000 0.00000 0.00000 0.47791 0.28697 0.41527 0.24627 0.00001 -0.05305 -0.21218 0.00006 0.00002 0.00405 -0.00511 0.00000 -0.80177 0.35055 0.00138 -0.00001 -0.00815 0.01405 0.00000 0.00629 0.00936 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00109 -0.00252 0.00310 0.00000 0.00000 0.04763 0.09864 0.28779 0.00001 0.00000 0.00000 0.00000 0.24329 0.00000 -0.00003 -0.11913 -0.10799 0.00002 -0.00001 0.23447 0.00281 0.00111 1.35361 0.63575 0.00016 0.00013 0.68169 -0.00002 0.00003 -0.22115 0.17588 0.05685 0.03192 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00014 0.00000 0.00000 0.00001 -0.13482 0.22456 -0.13402 0.22596 0.00000 -0.21037 0.05261 -0.00002 0.00000 0.06006 0.04754 0.00001 0.50210 1.14839 -0.00197 -0.00002 -0.03481 -0.02020 0.00001 0.01223 -0.00821 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00023 0.00000 0.00000 0.00000 0.22455 0.13484 0.22597 0.13401 0.00001 -0.05260 -0.21037 0.00006 -0.00001 -0.04754 0.06006 0.00001 1.14839 -0.50211 -0.00199 0.00002 -0.02021 0.03485 -0.00001 0.00821 0.01223 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00002 -0.00138 -0.00050 -0.00100 0.00082 0.00366 0.12277 -0.09196 -0.09523 0.11569 0.15336 -0.18840 0.00071 -0.13836 0.05730 -0.15018 -0.14316 0.06593 0.03786 0.02816 -0.00954 -0.03280 -0.35142 0.72224 0.91051 0.72643 -0.04707 0.13897 -0.12673 0.08186 0.09789 -0.00266 0.01743 0.00016 -0.00037 0.00250 0.00130 0.00100 -0.00082 -0.00407 0.07857 -0.06659 -0.07080 0.08602 0.21822 -0.26809 -0.19916 -1.12120 0.46452 -0.88666 -0.62044 0.00303 0.00161 -0.07824 0.11455 0.41878 0.67549 -1.27507 -1.25312 -0.99981 0.40938 -0.12394 0.11303 -0.15495 -0.15376 0.03399 -0.02854 -0.00010 0.00002 -0.00138 -0.00050 0.00121 0.00046 0.00366 0.12276 -0.09196 -0.05259 -0.14031 0.08648 0.22702 0.00071 0.11885 0.09111 -0.15018 -0.14316 -0.00012 -0.07606 0.02815 0.03182 0.00839 -0.35156 0.72286 -1.08391 0.42538 -0.04707 -0.17921 -0.05700 0.08189 0.09789 -0.00266 0.01743 0.00016 -0.00037 0.00250 0.00130 -0.00121 -0.00046 -0.00407 0.07856 -0.06659 -0.03910 -0.10432 0.12306 0.32305 -0.19916 0.96309 0.73838 -0.88668 -0.62047 0.00011 -0.00349 -0.07823 -0.41739 -0.11059 0.67707 -1.27591 1.49160 -0.58550 0.40938 0.15983 0.05085 -0.15498 -0.15376 0.03399 -0.02854 -0.00010 0.00002 -0.00138 -0.00050 -0.00021 -0.00127 0.00366 0.12277 -0.09197 0.14781 0.02462 -0.23983 -0.03861 0.00071 0.01952 -0.14855 -0.15012 -0.14317 -0.06574 0.03813 0.02816 -0.02448 0.02361 -0.35147 0.72286 0.17402 -1.15133 -0.04706 0.04026 0.18370 0.08190 0.09789 -0.00266 0.01743 0.00016 -0.00037 0.00250 0.00130 0.00021 0.00128 -0.00407 0.07857 -0.06660 0.10991 0.01831 -0.34129 -0.05495 -0.19913 0.15819 -1.20370 -0.88615 -0.62038 -0.00283 0.00164 -0.07823 0.30700 -0.30663 0.67572 -1.27589 -0.23957 1.58443 0.40934 -0.03591 -0.16382 -0.15499 -0.15376 0.03399 -0.02854 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S 0.74954 1.22060 0.89418 1.08858 0.84119 0.48349 1.97062 1.98046 1.98046 0.01380 0.00649 0.00649 0.33151 0.52778 0.52779 0.04337 0.29333 0.29330 1.13088 0.86163 1.00013 0.97167 1.22256 1.36903 1.36903 0.44840 0.55297 0.55298 0.50090 0.58834 0.50090 0.58836 0.50091 0.58835 1.8639 0.0000 0.0001 1.8639 -20.6751 -19.9496 -19.9495 0.0000 0.0001 0.0000 -0.4837 0.2418 0.2419 0.0000 0.0001 0.0000 -24.8591 -0.9698 -0.4604 -10.4980 0.0001 0.0003 -10.4980 0.9700 0.4613 0.0000 -112.6343 -42.7037 -42.7038 0.0001 0.0008 -0.9836 0.0001 -0.4668 0.0001 -28.1452 -28.1452 -14.2346 0.0000 0.4679 0.9838 0 0 0 0 0 47.083903199999995 AuxInfo=1/0/N:2,1/rA:5SiFHHH/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.716767 0.000000 1.505405 2.617195 0.000000 1.505417 2.617071 2.473237 0.000000 1.505396 2.616800 2.473658 2.473640 0.000000 81.9604167 12.5333183 12.5328925 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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= 253 NPrTT= 1131 LenC2= 252 LenP2D= 954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 2.76D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -390.829774425367 -390.828275187498 0.001499237869 -390.869631346147 -0.041356158649 -390.871231973016 -0.001600626869 -390.871463130330 -0.000231157313 -390.871465744749 -0.000002614419 -390.871493646538 -0.000027901789 -390.871493651283 -0.000000004745 -390.871493649903 0.000000001380 -390.871493653040 -0.000000003137 -390.871493653046 -0.000000000005 -390.871493653048 -0.000000000002 -390.871493653 12 3.897256908591e+02 -1.056936367445e+03 2.133280952733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060078. IVT= 22436 IEndB= 22436 NGot= 402653184 MDV= 402453439 LenX= 402453439 LenY= 402451842 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.33311964e-01 1.56776018e-05 5.03441666e-05 1 2 3 4 5 14 9 1 1 1 0.070102705 -0.000003511 0.000006621 -0.076145661 0.000003288 0.000003171 0.002015075 0.005820969 -0.000866506 0.002014631 -0.003662590 -0.004608381 0.002013250 -0.002158157 0.005465096 0.076145661 0.026868240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -390.879259450135 -390.879181684557 0.000077765578 -390.879501479619 -0.000319795062 -390.879549356736 -0.000047877117 -390.879549871209 -0.000000514473 -390.879606054053 -0.000056182844 -390.879606064718 -0.000000010665 -390.879606064831 -0.000000000113 -390.879606065114 -0.000000000283 -390.879606065130 -0.000000000016 -390.879606065135 -0.000000000005 -390.879606065 11 3.894399528754e+02 -1.050245833547e+03 2.102228499396e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060078. IVT= 22436 IEndB= 22436 NGot= 402653184 MDV= 402453439 LenX= 402453439 LenY= 402451842 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -65.502513 -24.241763 -5.125085 -3.538192 -3.533858 -3.533856 -1.046934 -0.515803 -0.379966 -0.366107 -0.366083 -0.300439 -0.300429 -0.033213 0.051269 0.051336 0.051781 0.270342 0.285467 0.285490 0.357098 0.830641 0.830666 0.848893 0.938623 0.947472 0.947481 1.543439 4.756350 4.756414 4.838301 5.333472 52.855621 142.641606 92.155084 37.172359 13.055783 12.092895 12.099317 12.099316 3.833692 1.650102 2.678280 1.715665 1.716258 2.225921 2.225305 1.509416 1.030935 1.033236 1.716203 1.344158 1.774175 1.774192 2.652293 3.495864 3.495861 2.948802 2.755620 2.348743 2.348883 6.013453 9.573889 9.573917 9.671823 21.964610 135.459906 369.566077 3.894399528754D+02 PT43S 2017-05-30T22:57:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 Si F H H H 0.747028 -0.479273 -0.089245 -0.089256 -0.089254 0.00000 -3.53386 -1.04693 -0.51580 -0.37997 -0.36611 -0.36608 -0.30044 -0.30043 -0.03321 0.05127 0.05134 0.05178 0.27034 0.28547 0.28549 0.35710 0.83064 0.83067 0.84889 0.93862 0.94747 0.94748 1.54344 4.75635 4.75641 4.83830 5.33347 52.85562 142.64161 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 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 -65.50251 -24.24176 -5.12509 -3.53819 -3.53386 -3.53386 -1.04693 -0.51580 -0.37997 -0.36611 -0.36608 -0.30044 -0.30043 -0.03321 0.05127 0.05134 0.05178 0.27034 0.28547 0.28549 0.35710 0.83064 0.83067 0.84889 0.93862 0.94747 0.94748 1.54344 4.75635 4.75641 4.83830 5.33347 52.85562 142.64161 0.40235 0.00000 -0.11261 -0.00070 0.00000 0.00000 0.00510 0.02661 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00858 0.00025 0.00147 0.02463 -0.02065 0.00000 0.00000 -0.00909 0.00001 -0.00001 -0.00250 -0.01295 -0.00001 0.00000 -0.00146 0.00000 0.00000 0.00820 0.11048 -0.00002 -1.50715 0.66515 0.00000 -0.30986 -0.00195 0.00000 0.00000 0.01465 0.07674 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.02480 0.00073 0.00423 0.07096 -0.05659 0.00000 0.00000 -0.02608 0.00002 -0.00002 -0.00966 -0.03876 -0.00003 0.00001 -0.00310 0.00001 0.00000 0.03176 0.43554 0.00006 1.79677 0.01460 0.00001 0.51027 0.00339 0.00000 0.00000 -0.02963 -0.15881 0.01439 -0.00001 0.00000 0.00001 0.00000 0.05196 -0.00150 -0.00875 -0.14684 0.08982 0.00000 0.00001 0.05286 -0.00008 0.00008 0.04370 0.09362 0.00006 -0.00001 -0.00359 -0.00003 -0.00001 -0.16317 -2.35184 -0.00118 -1.21534 -0.00479 -0.00006 0.59743 0.00373 0.00000 0.00000 -0.05255 -0.30486 0.02101 -0.00002 0.00000 0.00001 0.00000 0.11024 -0.00338 -0.01972 -0.33121 0.41236 -0.00004 0.00003 0.14092 0.00006 -0.00004 -0.05996 0.17051 0.00012 -0.00006 0.06521 0.00003 0.00000 0.16204 2.65406 0.00522 0.75972 0.00172 -0.00008 0.05461 -0.00034 0.00000 0.00000 0.08002 0.53621 0.00804 0.00001 0.00000 0.00000 0.00000 -0.22736 0.00724 0.04226 0.71097 -2.12525 0.00026 -0.00013 -0.65175 -0.00010 -0.00003 0.11881 -0.97977 -0.00069 0.00026 0.12605 -0.00002 0.00000 -0.07646 -1.47759 0.01501 -0.30410 -0.00096 0.00143 -0.01980 -0.00296 0.00000 0.00000 0.02956 0.26449 -0.16863 0.00005 -0.00001 -0.00010 0.00000 -0.09250 0.01287 0.07425 1.24535 3.14441 -0.00051 0.00015 0.71739 -0.00184 0.00197 1.29291 1.91124 0.00115 -0.00003 -1.40440 0.00003 0.00005 0.35918 0.84899 -0.12639 0.17002 -0.00002 0.00003 -0.00597 1.01045 -0.00008 -0.00004 0.04829 -0.01871 0.13576 -0.00006 0.00001 0.00001 0.00000 -0.16593 -0.00056 -0.00307 -0.05254 0.08160 -0.00002 0.00001 -0.32907 -0.00014 0.00013 0.09347 0.01141 -0.00001 0.00004 -0.06562 0.00001 0.00009 0.26530 -0.02971 -0.00338 -0.00233 0.00000 0.00000 0.00000 0.00006 0.89117 -0.47694 0.00000 0.00000 0.00005 0.06359 -0.13938 -0.05646 0.07602 0.00005 -0.14080 0.05440 -0.00179 -0.00004 -0.19617 0.24602 0.00001 0.00445 0.01215 -0.00002 0.00007 -0.10716 0.01718 -0.00001 0.21448 -0.12117 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.47694 0.89117 0.00000 0.00001 -0.00008 -0.13940 -0.06358 0.07599 0.05647 -0.00005 -0.05442 -0.14052 0.00893 0.00004 0.24602 0.19616 -0.00001 0.01213 -0.00444 0.00004 -0.00001 -0.01717 -0.10718 0.00001 0.12117 0.21448 -0.00008 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00154 0.25194 -0.00002 -0.00001 0.00947 -0.00407 0.02475 -0.00001 0.00000 0.00000 0.00000 -0.02979 -0.00015 -0.00085 -0.01449 0.02428 -0.00001 0.00000 -0.08016 -0.00004 0.00004 0.03395 -0.02649 -0.00002 0.00001 -0.03662 0.00006 0.00046 1.33425 -0.11104 -0.00365 -0.00398 0.00000 0.00000 0.00000 0.00001 0.22217 -0.11890 0.00000 0.00000 0.00001 0.01228 -0.02691 -0.00997 0.01342 0.00001 -0.02726 0.01053 -0.00035 -0.00001 -0.05415 0.06791 0.00000 0.00171 0.00467 0.00000 -0.00001 0.00814 -0.00130 0.00000 1.14439 -0.64653 0.00017 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.11890 0.22217 0.00000 0.00000 -0.00001 -0.02691 -0.01227 0.01342 0.00997 -0.00001 -0.01054 -0.02721 0.00173 0.00001 0.06791 0.05415 0.00000 0.00467 -0.00171 0.00001 0.00000 0.00130 0.00814 0.00000 0.64653 1.14439 -0.00043 0.00002 0.00000 0.00000 -0.00009 -0.00041 -0.00142 0.04538 0.00000 0.00000 -0.05818 0.02961 -0.25133 0.00012 -0.00003 -0.00002 0.00001 0.33793 0.00166 0.00929 0.15794 -0.33170 0.00010 -0.00003 1.29453 0.00082 -0.00075 -0.61591 0.22400 0.00026 -0.00026 0.43868 -0.00006 -0.00036 -1.14094 0.16371 0.03229 0.01686 0.00000 0.00000 0.00000 0.00000 0.03845 -0.02058 0.00000 0.00001 -0.00010 -0.11994 0.26289 0.10774 -0.14506 -0.00011 0.33411 -0.12909 0.00425 0.00018 0.78410 -0.98335 -0.00003 -0.01226 -0.03347 0.00004 -0.00017 0.26941 -0.04319 0.00004 -0.87488 0.49428 -0.00015 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02058 0.03846 0.00000 -0.00001 0.00014 0.26294 0.11992 -0.14500 -0.10776 0.00013 0.12915 0.33349 -0.02122 -0.00012 -0.98334 -0.78408 0.00003 -0.03342 0.01222 -0.00008 0.00002 0.04316 0.26946 -0.00005 -0.49427 -0.87489 0.00034 -0.00002 0.00000 0.00000 -0.00005 -0.00032 -0.00064 -0.00893 0.00000 0.00000 -0.00259 0.04585 -0.05813 0.00002 -0.00001 -0.00002 0.00000 0.99823 0.00421 0.02250 0.38765 0.49144 -0.00014 0.00002 -1.07111 -0.00062 0.00061 0.47033 0.29177 0.00006 0.00023 0.16532 0.00002 0.00012 0.41198 0.01516 0.02823 0.00790 0.00000 0.00000 0.00000 0.00000 -0.00782 0.00419 0.00000 0.00001 -0.00005 -0.08083 0.17720 0.01025 -0.01386 -0.00027 1.31086 -0.50678 0.01668 -0.00018 -0.78863 0.98901 0.00006 -0.21109 -0.57716 0.00038 0.00081 -0.89579 0.14363 0.00005 0.38455 -0.21727 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00419 -0.00782 0.00000 -0.00001 0.00007 0.17718 0.08082 -0.01378 -0.01029 0.00025 0.50655 1.30878 -0.08324 -0.00015 0.98911 0.78867 -0.00008 -0.57735 0.21142 -0.00104 -0.00047 -0.14346 -0.89589 0.00008 0.21726 0.38458 -0.00018 -0.00003 0.00000 -0.00001 0.00000 0.57962 -0.00005 0.00034 0.00000 0.00000 -0.14413 0.03032 0.02560 -0.00001 0.00000 0.00000 0.00000 -0.03556 0.00013 0.00079 0.01293 0.01938 0.00000 0.00000 -0.00385 -0.00004 0.00004 0.03352 -0.00494 -0.00001 0.00002 0.15079 0.00000 0.00000 0.00115 -0.00085 -1.73487 -0.00009 0.00000 0.46073 -0.00003 0.00038 0.00000 0.00000 -0.19049 0.04033 0.03443 -0.00001 0.00000 0.00000 0.00000 -0.04595 0.00018 0.00109 0.01794 0.02626 -0.00001 0.00000 -0.00661 -0.00006 0.00006 0.04909 -0.00748 -0.00002 0.00003 0.24377 0.00000 0.00000 -0.00078 0.00006 1.87847 0.00011 0.00002 0.00593 -0.00009 -0.00054 0.00000 0.00000 0.55768 -0.12251 -0.11181 0.00005 -0.00001 0.00000 0.00000 0.10661 -0.00068 -0.00413 -0.06860 -0.08419 0.00003 0.00000 0.05501 0.00031 -0.00027 -0.24485 0.04225 0.00011 -0.00020 -1.83093 0.00000 0.00000 0.05702 -0.02232 -0.37148 -0.00416 -0.00003 -0.00306 0.00015 0.00056 0.00000 0.00000 0.50647 -0.15148 -0.09098 0.00002 0.00000 0.00002 0.00000 0.53929 -0.00063 -0.00466 -0.07263 -0.27033 0.00000 -0.00001 -0.28517 0.00004 -0.00008 -0.00307 -0.10682 -0.00015 0.00018 2.20776 -0.00001 -0.00003 -0.18271 0.03642 0.27185 0.00562 0.00000 0.00096 0.00006 -0.00089 0.00000 0.00000 0.11134 0.21896 0.62490 -0.00026 0.00003 0.00017 -0.00002 0.30361 -0.00162 -0.00979 -0.16269 0.01914 0.00005 0.00000 0.34785 -0.00086 0.00081 0.65735 -0.47866 -0.00040 0.00029 -0.17153 0.00000 -0.00001 -0.04508 0.00954 -0.01026 0.00081 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.18994 0.41656 -0.34513 0.46444 0.00009 -0.19127 0.07391 -0.00247 -0.00002 0.01108 -0.01390 0.00002 -0.30075 -0.82179 0.00072 0.00016 -0.00866 0.00136 -0.00002 0.00517 -0.00292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00008 0.41642 0.19002 0.46457 0.34509 -0.00009 -0.07391 -0.19087 0.01218 0.00007 -0.01391 -0.01109 -0.00001 -0.82180 0.30075 -0.00160 -0.00023 -0.00139 -0.00847 0.00003 0.00292 0.00517 0.00000 -0.00001 0.00000 0.00000 -0.00015 -0.00094 -0.00207 0.00289 0.00000 0.00000 0.04306 0.08102 0.30254 -0.00013 0.00002 0.00010 -0.00001 0.27113 -0.00092 -0.00575 -0.09426 -0.13386 0.00003 -0.00002 0.08010 0.00156 -0.00147 -1.18857 0.74972 0.00067 -0.00053 0.61828 -0.00002 -0.00004 -0.22286 0.14708 0.04944 0.02632 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00005 0.00000 0.00001 -0.00001 -0.08878 0.19471 -0.18092 0.24347 0.00008 -0.17847 0.06898 -0.00227 0.00002 0.05547 -0.06956 0.00000 0.42011 1.14801 -0.00104 -0.00030 0.08499 -0.01358 0.00006 0.00240 -0.00136 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00009 0.00000 0.00000 0.00003 0.19463 0.08882 0.24353 0.18090 -0.00008 -0.06897 -0.17815 0.01132 -0.00001 -0.06957 -0.05547 0.00000 1.14801 -0.42015 0.00229 0.00038 0.01361 0.08470 -0.00010 0.00136 0.00241 0.00003 0.00000 -0.00001 0.00000 -0.00009 0.00003 -0.00137 -0.00053 -0.00109 0.00081 0.00345 0.12697 -0.08178 -0.10616 0.16351 0.14573 -0.14534 0.01148 -0.13373 0.06571 -0.15891 -0.14258 0.05787 -0.05387 0.01586 -0.00009 0.00365 0.43845 0.66869 -1.10677 0.35072 -0.06656 0.14461 -0.11275 0.07529 0.09596 -0.00343 0.01669 0.00016 -0.00036 0.00253 0.00138 0.00123 -0.00091 -0.00570 0.08125 -0.06556 -0.09560 0.14727 0.22367 -0.22302 -0.13935 -1.04039 0.53545 -0.87571 -0.59039 0.03672 -0.03405 -0.11428 0.07222 0.34458 -0.81851 -1.13752 1.52664 -0.48390 0.41893 -0.13628 0.10624 -0.14731 -0.15679 0.03260 -0.02882 -0.00009 0.00003 -0.00137 -0.00053 0.00125 0.00054 0.00345 0.12696 -0.08172 -0.08851 -0.17371 0.05294 0.19891 0.01143 0.12947 0.06737 -0.16171 -0.14259 0.01777 0.07704 0.01585 -0.00342 -0.00022 0.43857 0.66746 0.85774 0.78343 -0.06652 -0.16994 -0.06888 0.07527 0.09596 -0.00343 0.01669 0.00016 -0.00036 0.00253 0.00138 -0.00141 -0.00061 -0.00571 0.08125 -0.06550 -0.07971 -0.15646 0.08127 0.30522 -0.13958 1.01459 0.54830 -0.89765 -0.59050 0.01138 0.04871 -0.11426 -0.33398 -0.11241 -0.81863 -1.13577 -1.18331 -1.08076 0.41898 0.16014 0.06490 -0.14731 -0.15679 0.03261 -0.02882 -0.00009 0.00003 -0.00137 -0.00053 -0.00016 -0.00135 0.00345 0.12696 -0.08158 0.19479 0.01017 -0.19871 -0.05356 0.01136 -0.00056 -0.16095 -0.14680 -0.14258 -0.07554 -0.02318 0.01584 0.00124 -0.00106 0.43904 0.66742 0.25023 -1.13425 -0.06640 0.02533 0.18166 0.07513 0.09598 -0.00343 0.01669 0.00016 -0.00036 0.00253 0.00138 0.00018 0.00152 -0.00571 0.08126 -0.06536 0.17547 0.00917 -0.30490 -0.08218 -0.13986 -0.00058 -1.23541 -0.78089 -0.59023 -0.04772 -0.01469 -0.11421 0.26547 -0.23605 -0.81814 -1.13545 -0.34533 1.56463 0.41883 -0.02388 -0.17120 -0.14716 -0.15677 0.03261 -0.02881 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S 0.74956 1.22058 0.89459 1.08837 0.84461 0.50196 1.96765 1.97986 1.97986 0.01414 0.00688 0.00688 0.32387 0.51735 0.51739 0.05711 0.30121 0.30117 1.13097 0.86158 1.00491 0.97499 1.17894 1.37037 1.37039 0.47499 0.55928 0.55929 0.49222 0.58820 0.49222 0.58821 0.49223 0.58819 Mulliken charges: 1 1 2 3 4 5 Si F H H H 0.726966 -0.485700 -0.080422 -0.080429 -0.080414 0.00000 9.10729545e-01 1.30557283e-04 1.76580496e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3148 0.0003 0.0000 2.3148 -20.6293 -19.9601 -19.9601 -0.0003 0.0008 -0.0001 -0.4462 0.2230 0.2231 -0.0003 0.0008 -0.0001 -23.8756 -0.8475 -0.4047 -10.1940 0.0003 -0.0001 -10.1937 0.8486 0.4028 -0.0002 -121.0879 -43.3283 -43.3330 -0.0035 0.0051 -0.8433 0.0012 -0.3946 0.0010 -29.5655 -29.5659 -14.4435 0.0001 0.4008 0.8387 0 -390.8796061 2.437E-9 0.001194 -0.3317144,0.1658308,0.1658837,-0.000199,0.0005852,-0.000061 C01 [X(F1H3Si1)] 0.9107295 0.0001306 0.0000177 @ 0.003577263 -0.000005476 -0.000004407 -0.001174213 0.000008550 -0.000007564 -0.000809340 -0.001307300 0.000207773 -0.000804360 0.000816175 0.001044772 -0.000789350 0.000488052 -0.001240573 47.083903199999995 AuxInfo=1/0/N:2,1/rA:5SiFHHH/rB:s1;s1;s1;s1;/rC:;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000066390 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(FH3Si)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 47.083903199999995 0 1 AuxInfo=1/0/N:2,1/rA:5SiFHHH/rB:s1;s1;s1;s1;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14724.inp" -scrdir="/scratch/" chk=000066390-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 000066390 1 2 3 4 5 28 19 1 1 1 27.9769284 18.9984033 1.0078250 1.0078250 1.0078250 0 1 1 1 1 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| 0.003579 0.001194 0.009967 0.004041 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.036732e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 59.7034336899 34 72 34 13 13 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 47.083903199999995 AuxInfo=1/0/N:2,1/rA:5SiFHHH/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.716767 0.000000 1.505404 2.617195 0.000000 1.505417 2.617071 2.473236 0.000000 1.505397 2.616800 2.473658 2.473640 0.000000 FH3Si C1 1 C1 1 C1 1 0 0 0 0 0 47.083903199999995 AuxInfo=1/0/N:2,1/rA:5SiFHHH/rB:s1;s1;s1;s1;/rC:;;;;; 81.9604194 12.5333235 12.5328970 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= 253 NPrTT= 1131 LenC2= 252 LenP2D= 954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 2.76D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -390.834352867604 -390.820158919723 0.014193947881 -390.877652519857 -0.057493600133 -390.879255026867 -0.001602507010 -390.879554967839 -0.000299940972 -390.879560164523 -0.000005196683 -390.879606969774 -0.000046805252 -390.879606976055 -0.000000006280 -390.879606973403 0.000000002652 -390.879606982034 -0.000000008631 -390.879606982054 -0.000000000021 -390.879606982054 0.000000000000 -390.879606982 12 3.894399426473e+02 -1.050245819597e+03 2.102228362774e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060134. IVT= 22492 IEndB= 22492 NGot= 402653184 MDV= 402453383 LenX= 402453383 LenY= 402451786 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= 595 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= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 402653096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1037580. 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 1.52D-15 5.56D-09 XBig12= 2.28D+01 3.42D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.52D-15 5.56D-09 XBig12= 3.85D+00 6.25D-01. 15 vectors produced by pass 2 Test12= 1.52D-15 5.56D-09 XBig12= 9.73D-03 3.93D-02. 14 vectors produced by pass 3 Test12= 1.52D-15 5.56D-09 XBig12= 8.47D-06 9.53D-04. 6 vectors produced by pass 4 Test12= 1.52D-15 5.56D-09 XBig12= 1.93D-09 1.61D-05. 1 vectors produced by pass 5 Test12= 1.52D-15 5.56D-09 XBig12= 1.56D-14 5.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 66 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 22.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 21.398 -0.005 22.302 -0.001 0.000 22.299 34.161 -0.008 33.255 -0.001 0.000 33.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18.800S 2017-05-30T22:57:46.000+02:00 -65.50251 -24.24176 -5.12509 -3.53819 -3.53386 -3.53386 -1.04693 -0.51580 -0.37997 -0.36611 -0.36608 -0.30044 -0.30043 -0.03321 0.05127 0.05133 0.05178 0.27034 0.28547 0.28549 0.35710 0.83064 0.83067 0.84889 0.93862 0.94747 0.94748 1.54344 4.75634 4.75639 4.83829 5.33346 52.85562 142.64160 1-A. Mulliken charges: 1 1 2 3 4 5 Si F H H H 0.726974 -0.485701 -0.080432 -0.080425 -0.080417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 Si F 0.485701 -0.485701 0.00000 9.10728771e-01 1.11679090e-04 -6.71313560e-05 2.13976637e+01 -4.57628894e-03 2.23020904e+01 -5.77743912e-04 -1.16168869e-04 2.22989129e+01 0.0034 0.0045 0.0045 30.1817 33.0029 114.2302 674.7368 675.1457 747.6121 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 674.7081 675.1138 747.6121 905.1676 905.5065 951.0897 2130.8977 2151.8086 2152.4738 1.1691 1.1694 10.5485 1.0473 1.0474 1.1166 1.0179 1.0527 1.0527 0.3136 0.3140 3.4737 0.5055 0.5060 0.5951 2.7231 2.8719 2.8737 47.9609 48.1437 37.2127 67.7404 67.9206 186.4327 34.5128 123.8091 123.9339 14 9 1 1 1 0.00 0.06 0.00 0.00 -0.06 0.00 -0.37 -0.18 0.00 -0.39 -0.18 0.01 0.77 -0.20 0.01 0.00 0.00 0.06 0.00 0.00 -0.06 -0.67 -0.01 -0.19 0.66 0.00 -0.19 0.01 -0.01 -0.18 0.35 0.00 0.00 -0.59 0.00 0.00 0.42 0.01 0.02 0.42 0.01 -0.02 0.42 -0.02 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 0.16 0.49 -0.22 -0.21 -0.24 -0.04 0.05 -0.03 -0.76 0.00 0.04 0.01 0.00 0.00 0.00 0.15 -0.46 0.35 0.06 -0.64 -0.38 -0.21 0.08 -0.18 0.06 0.00 0.00 -0.01 0.00 0.00 -0.54 -0.10 -0.17 -0.54 -0.10 0.17 -0.54 0.20 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.18 0.28 0.47 -0.17 0.26 -0.47 -0.19 -0.57 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.16 0.25 0.44 -0.09 0.12 -0.26 0.25 0.75 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 -0.19 0.32 0.50 0.24 -0.36 0.64 -0.04 -0.12 -0.02 298.150 1.00000 1 2 3 4 5 14 9 1 1 1 27.97693 18.99840 1.00783 1.00783 1.00783 49.99881 22.01967 143.99542 144.00032 1.0 -3.0E-5 0.0 3.0E-5 1.0 0.0 0.0 0.0 1.0 asymmetric 1 3.93348 0.60150 0.60148 81.96042 12.53332 12.53290 67555.4 970.75 971.34 1075.65 1302.33 1302.82 1368.40 3065.88 3095.97 3096.93 0.025730 0.029056 0.030000 0.001624 -390.853876 -390.850551 -390.849607 -390.877983 18.233 9.899 59.721 0.000 0.000 0.000 0.889 2.981 37.652 0.889 2.981 20.751 16.455 3.937 1.318 0.179027e+00 -0.747082 -1.720219 0.122488e+12 11.088095 25.531282 0.168429e-11 -11.773584 -27.109679 0.115237e+01 0.061593 0.141822 0.100000e+01 0.000000 0.000000 0.138962e+08 7.142895 16.447123 0.764906e+04 3.883608 8.942338 000066390 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3148 0.0003 -0.0002 2.3148 -21.9775 -19.9600 -19.9602 0.0004 0.0000 0.0000 -1.3449 0.6725 0.6724 0.0004 0.0000 0.0000 -5.2647 -0.9380 -0.0534 -4.3811 0.0011 0.0001 -4.3817 0.9378 0.0526 0.0000 -104.0021 -43.3342 -43.3272 0.0024 0.0002 -0.6535 0.0001 -0.0368 0.0001 -25.3216 -25.3212 -14.4436 -0.0001 0.0369 0.6559 (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) 0 1-A -390.879607 3.578E-9 0.001194 0.0257305 0.0290555 C01 [X(F1H3Si1)] 0.9107288 0.0001146 0.0000165 1.4264245 -0.0000203 -0.0000205 -0.0000428 1.2281781 0.0000548 0.0001056 0.0000338 1.2281241 -0.7245635 -0.0000041 0.0000807 -0.0000027 -0.484071 0.0000123 -0.0000004 0.0000148 -0.4840903 -0.2339683 -0.0024499 0.0003265 -0.0218858 -0.2749318 0.0081286 0.0032646 0.0082358 -0.2211458 -0.233947 0.0015617 0.0019087 0.0137699 -0.2416891 -0.0273589 0.0173318 -0.0274302 -0.2543902 -0.2339458 0.0009126 -0.0022954 0.0081614 -0.2274862 0.0191631 -0.0207017 0.0191459 -0.2684979 21.3976622|0.0021972|22.2993002|-0.0038912|-0.0010461|22.3017046 0.34033133 0.00003439 0.29143461 -0.00008172 0.00002496 0.29140548 -0.22737522 -0.00002398 0.00003664 0.24936287 -0.00002696 -0.02717455 -0.00000810 0.00001896 0.01796835 0.00003915 -0.00000704 -0.02715747 -0.00002774 0.00000953 0.01794297 -0.03767385 -0.03587906 0.00534152 -0.00732654 -0.01232273 0.00183712 0.03614914 -0.03958006 -0.14781402 0.01822597 -0.00053960 0.00286530 0.00005808 0.04338014 0.15238779 0.00589304 0.01822101 -0.02836738 0.00008177 0.00006715 0.00326636 -0.00646112 -0.01987041 0.02209155 -0.03767779 0.02257742 0.02840280 -0.00732996 0.00775246 0.00975570 0.00442581 -0.00190577 -0.00159890 0.03615480 0.02490569 -0.07400782 -0.06084540 0.00033964 0.00311553 -0.00019986 0.00248416 -0.00510052 -0.00882363 -0.02729546 0.07187963 0.03133145 -0.06084283 -0.10224996 0.00042949 -0.00020797 0.00301911 0.00013204 0.00136485 0.00288349 -0.03434248 0.06636914 0.10267249 -0.03760447 0.01329123 -0.03369925 -0.00733114 0.00457827 -0.01160423 0.00442543 -0.00135470 0.00208522 0.00442713 -0.00043403 0.00244949 0.03608304 0.01466695 -0.04243822 0.04260256 0.00020498 0.00322538 0.00013929 0.00233749 -0.00233855 0.01040588 -0.00112865 0.00411318 -0.00668319 -0.01608076 0.03743822 -0.03718192 0.04260390 -0.13363067 -0.00052017 0.00013939 0.00292903 -0.00084956 0.00022151 0.00012598 -0.00221712 0.00349974 -0.00632512 0.04076877 -0.04646454 0.13690078 -0.00357868 0.00001102 0.00000925 0.00117440 -0.00000858 0.00000714 0.00080943 0.00130617 -0.00020742 0.00080606 -0.00081858 -0.00104547 0.00078879 -0.00049003 0.00123651 0.003578676 -0.000011018 -0.000009248 -0.001174400 0.000008578 -0.000007136 -0.000809427 -0.001306169 0.000207418 -0.000806062 0.000818582 0.001045474 -0.000788787 0.000490028 -0.001236508 47.083903199999995 AuxInfo=1/0/N:2,1/rA:5SiFHHH/rB:s1;s1;s1;s1;/rC:;;;;;