Gaussian 09 GINC-KIMIK2031 CBGUSER 000108054 EM64L-G09RevD.01 31-Jul-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 44.0757 0 1 AuxInfo=1/0/N:2,1/CRV:1.1,2.1/rA:2S1C1/rB:s1;/rC:;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18539.inp" -scrdir="/scratch/" chk=000108054.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108054 1 2 32 12 31.9720718 12.0000000 0 0 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 1 2 1.4504 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 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 2 2 2 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= 136 NPrTT= 636 LenC2= 137 LenP2D= 571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 28 RedAO= T EigKep= 1.19D-02 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.48573 R1 3.04357 -0.00152 -0.00363 0.00000 -0.00363 3.03994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001518 0.001518 0.001815 0.002567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.309726e-06 Optimization completed. -- Stationary point found. 1 0 0 44.0757 AuxInfo=1/0/N:2,1/CRV:1.1,2.1/rA:2S1C1/rB:s1;/rC:;; 0.0000000 27.5338230 27.5338230 -5.76300 -0.83770 -0.46593 -0.35007 -0.35007 -0.25026 -0.09918 -0.09918 0.15095 0.25851 0.28474 0.28474 0.39744 0.51498 0.51498 0.54918 0.79149 5.03189 5.03189 5.15391 7.20928 22.39277 191.43584 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 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 -88.13407 -9.98163 -7.74763 -5.76476 -5.76300 -5.76300 -0.83770 -0.46593 -0.35007 -0.35007 -0.25026 -0.09918 -0.09918 0.15095 0.25851 0.28474 0.28474 0.39744 0.51498 0.51498 0.54918 0.79149 5.03189 5.03189 5.15391 7.20928 22.39277 191.43584 0.39615 -0.00002 -0.11456 -0.00162 0.00000 0.00000 0.02720 0.02242 0.00000 0.00000 -0.00270 0.00000 0.00000 0.01210 -0.00796 0.00000 0.00000 -0.02457 0.00000 0.00000 0.00041 -0.01937 0.00000 0.00000 0.00632 0.10862 -0.00250 -1.52019 0.67075 0.00002 -0.32321 -0.00462 0.00000 0.00000 0.08133 0.06753 0.00000 0.00000 -0.00785 0.00000 0.00000 0.03733 -0.02280 0.00000 0.00000 -0.07086 0.00000 0.00000 0.00085 -0.05620 0.00000 0.00000 0.02422 0.44247 -0.00784 1.82367 0.01363 -0.00056 0.53917 0.00814 0.00000 0.00000 -0.18068 -0.15514 0.00000 0.00000 0.01541 0.00000 0.00000 -0.09463 0.04107 0.00000 0.00000 0.13383 0.00000 0.00000 0.00174 0.10904 0.00000 0.00000 -0.11616 -2.51443 0.06337 -1.30908 -0.00463 0.00162 0.57177 0.00849 0.00000 0.00000 -0.28972 -0.23805 0.00000 0.00000 0.04186 0.00000 0.00000 -0.11185 0.14891 0.00000 0.00000 0.44055 0.00000 0.00000 -0.01943 0.36473 0.00000 0.00000 0.08529 2.97096 -0.11091 0.87103 0.00178 -0.00352 0.05137 -0.00340 0.00000 0.00000 0.53986 0.41138 0.00000 0.00000 -0.13754 0.00000 0.00000 -0.00232 -0.63969 0.00000 0.00000 -1.81545 0.00000 0.00000 0.19071 -1.89900 0.00000 0.00000 0.10147 -1.79668 0.17729 -0.37514 -0.00136 0.00760 -0.02375 0.00477 0.00000 0.00000 0.16910 0.58109 0.00000 0.00000 0.09708 0.00000 0.00000 2.51828 -0.25271 0.00000 0.00000 1.95114 0.00000 0.00000 -0.90493 4.68676 0.00000 0.00000 -0.25998 1.42558 -0.39915 0.28956 -0.00007 -0.00018 -0.01142 0.90271 0.00000 0.00000 0.09896 -0.15678 0.00000 0.00000 -0.13240 0.00000 0.00000 0.05819 -0.00672 0.00000 0.00000 0.06189 0.00000 0.00000 -0.28189 -0.12719 0.00000 0.00000 -0.33670 0.00960 0.00254 -0.00078 0.00000 0.00000 0.00000 0.00000 0.83911 -0.33455 0.00000 0.00000 -0.06059 -0.19900 0.00000 0.13724 0.04910 0.00000 0.00000 0.05845 0.02226 0.00000 0.26494 0.08080 0.00000 0.00000 -0.15119 -0.31399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33455 0.83911 0.00000 0.00000 -0.19900 0.06059 0.00000 -0.04910 0.13724 0.00000 0.00000 -0.02226 0.05845 0.00000 -0.08080 0.26494 0.00000 0.00000 -0.31399 0.15119 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00064 -0.00339 0.22639 0.00000 0.00000 0.01105 -0.01291 0.00000 0.00000 -0.01168 0.00000 0.00000 -0.00750 -0.01088 0.00000 0.00000 0.01264 0.00000 0.00000 -0.06406 -0.01909 0.00000 0.00000 1.43840 -0.10551 0.04079 -0.00931 0.00000 0.00000 0.00000 0.00000 0.21048 -0.08392 0.00000 0.00000 -0.00585 -0.01920 0.00000 0.00696 0.00249 0.00000 0.00000 0.01267 0.00483 0.00000 0.06360 0.01940 0.00000 0.00000 0.61248 1.27203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08392 0.21048 0.00000 0.00000 -0.01920 0.00585 0.00000 -0.00249 0.00696 0.00000 0.00000 -0.00483 0.01267 0.00000 -0.01940 0.06360 0.00000 0.00000 1.27203 -0.61248 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00233 -0.00250 0.03453 0.00000 0.00000 -0.18752 0.31622 0.00000 0.00000 0.30322 0.00000 0.00000 -0.04097 0.14158 0.00000 0.00000 -0.21237 0.00000 0.00000 1.25773 0.57207 0.00000 0.00000 -1.28039 0.17991 -0.09342 0.02518 0.00000 0.00000 0.00000 0.00000 0.03020 -0.01204 0.00000 0.00000 0.13360 0.43876 0.00000 -0.30545 -0.10927 0.00000 0.00000 -0.22637 -0.08619 0.00000 -1.19941 -0.36579 0.00000 0.00000 -0.50644 -1.05180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01204 0.03020 0.00000 0.00000 0.43876 -0.13360 0.00000 0.10927 -0.30545 0.00000 0.00000 0.08619 -0.22637 0.00000 0.36579 -1.19941 0.00000 0.00000 -1.05180 0.50644 0.00000 0.00000 0.00000 0.00000 0.00038 -0.00298 0.00599 -0.00864 0.00000 0.00000 0.00547 0.14030 0.00000 0.00000 0.20575 0.00000 0.00000 -1.93965 -0.38091 0.00000 0.00000 0.04691 0.00000 0.00000 -0.55322 -2.21597 0.00000 0.00000 0.57414 -0.41398 0.18470 -0.08020 0.00000 0.00000 0.00000 0.00000 -0.00607 0.00242 0.00000 0.00000 0.11585 0.38045 0.00000 -0.52859 -0.18910 0.00000 0.00000 -0.09517 -0.03624 0.00000 1.40602 0.42880 0.00000 0.00000 0.21461 0.44570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00242 -0.00607 0.00000 0.00000 0.38045 -0.11585 0.00000 0.18910 -0.52859 0.00000 0.00000 0.03624 -0.09517 0.00000 -0.42880 1.40602 0.00000 0.00000 0.44570 -0.21461 0.00000 0.00000 0.00000 0.00000 -0.00001 0.60006 -0.00029 0.00065 0.00000 0.00000 -0.08897 0.08561 0.00000 0.00000 -0.07806 0.00000 0.00000 0.07278 0.02637 0.00000 0.00000 0.07238 0.00000 0.00000 0.01828 -0.12935 0.00000 0.00000 0.02114 -0.03164 -1.76096 0.00491 0.00005 0.43465 0.00012 0.00054 0.00000 0.00000 -0.11228 0.11041 0.00000 0.00000 -0.09937 0.00000 0.00000 0.10153 0.04805 0.00000 0.00000 0.11102 0.00000 0.00000 0.03152 -0.20386 0.00000 0.00000 0.02324 -0.01377 1.92611 -0.01369 -0.00021 0.01691 -0.00272 0.00087 0.00000 0.00000 0.32516 -0.34403 0.00000 0.00000 0.25853 0.00000 0.00000 -0.40936 -0.50099 0.00000 0.00000 -0.76298 0.00000 0.00000 -0.46873 1.66549 0.00000 0.00000 -0.20063 0.22878 -0.42399 0.04427 0.00072 -0.01091 0.01096 -0.00501 0.00000 0.00000 0.18124 -0.34232 0.00000 0.00000 0.56887 0.00000 0.00000 -2.18856 0.62157 0.00000 0.00000 0.21061 0.00000 0.00000 0.94508 -4.54949 0.00000 0.00000 0.35802 -0.76535 0.50912 -0.15334 -0.00009 0.00386 -0.00083 0.00024 0.00000 0.00000 0.26487 -0.12790 0.00000 0.00000 -0.52688 0.00000 0.00000 -0.51740 -0.63476 0.00000 0.00000 0.41818 0.00000 0.00000 0.75397 0.03267 0.00000 0.00000 -0.20997 0.10766 -0.01559 0.01856 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00014 0.00000 0.00000 0.11762 0.38630 0.00000 0.65582 0.23462 0.00000 0.00000 -0.79567 -0.30296 0.00000 0.20963 0.06393 0.00000 0.00000 0.02416 0.05018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00034 0.00000 0.00000 0.38630 -0.11762 0.00000 -0.23462 0.65582 0.00000 0.00000 0.30296 -0.79567 0.00000 -0.06393 0.20963 0.00000 0.00000 0.05018 -0.02416 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00460 0.00496 -0.00125 0.00000 0.00000 0.00474 -0.03542 0.00000 0.00000 -0.10123 0.00000 0.00000 -1.51221 1.39891 0.00000 0.00000 -0.66940 0.00000 0.00000 0.14706 -1.85519 0.00000 0.00000 0.13645 -0.36298 0.17344 -0.07318 0.00000 0.00000 0.00000 0.00000 0.00138 -0.00055 0.00000 0.00000 0.02566 0.08426 0.00000 0.41200 0.14739 0.00000 0.00000 1.14030 0.43419 0.00000 -0.63813 -0.19461 0.00000 0.00000 -0.05552 -0.11531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00138 0.00000 0.00000 0.08426 -0.02566 0.00000 -0.14739 0.41200 0.00000 0.00000 -0.43419 1.14030 0.00000 0.19461 -0.63813 0.00000 0.00000 -0.11531 0.05552 0.00000 0.00000 0.00000 0.00000 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74109 1.22729 0.97705 1.00893 1.11669 0.80776 1.80584 1.79783 1.79783 0.20932 0.21065 0.21065 0.78577 0.70159 0.70159 0.20738 0.66717 0.66717 1.17614 0.81232 0.92873 1.08044 1.05237 0.50696 0.50696 0.06289 0.11580 0.11580 2.0102 0.0000 0.0000 2.0102 -20.8377 -17.5424 -17.5424 0.0000 0.0000 0.0000 -2.1968 1.0984 1.0984 0.0000 0.0000 0.0000 -7.8982 0.0000 0.0000 -4.1281 0.0000 0.0000 -4.1281 0.0000 0.0000 0.0000 -85.0053 -19.9727 -19.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -16.7347 -16.7347 -6.6576 0.0000 0.0000 0.0000 0 0 44.0757 AuxInfo=1/0/N:2,1/CRV:1.1,2.1/rA:2S1C1/rB:s1;/rC:;; 0.0000000 22.3291729 22.3291729 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= 28 28 28 28 28 MxSgAt= 2 MxSgA2= 2. 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 2 2 2 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 2 2 2 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= 136 NPrTT= 636 LenC2= 137 LenP2D= 570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 28 RedAO= T EigKep= 1.69D-02 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 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= 28 28 28 28 28 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 0 1 -435.819418566994 -435.860029080848 -0.040610513854 -435.913260135025 -0.053231054177 -435.913905464318 -0.000645329293 -435.913949464121 -0.000043999804 -435.913952652812 -0.000003188690 -435.913940741646 0.000011911166 -435.913940754151 -0.000000012506 -435.913940749814 0.000000004337 -435.913940754060 -0.000000004246 -435.913940755207 -0.000000001147 -435.913940755210 -0.000000000003 -435.913940755 12 4.352497497492e+02 -1.104466985576e+03 1.982777765768e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=963697. IVT= 21242 IEndB= 21242 NGot= 939524096 MDV= 939420234 LenX= 939420234 LenY= 939419009 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.90878253e-01 -6.79303698e-14 2.60091440e-14 1 2 16 6 0.197886926 0.000000000 0.000000000 -0.197886926 0.000000000 0.000000000 0.197886926 0.114250070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -435.938544977973 -435.938226524246 0.000318453727 -435.937604944336 0.000621579910 -435.939469329242 -0.001864384905 -435.939485354450 -0.000016025208 -435.939483538660 0.000001815789 -435.939483461936 0.000000076725 -435.939483478375 -0.000000016439 -435.939483552396 -0.000000074021 -435.939483552628 -0.000000000232 -435.939483552632 -0.000000000004 -435.939483553 11 4.347638618660e+02 -1.097202595021e+03 1.949573654343e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=963697. IVT= 21242 IEndB= 21242 NGot= 939524096 MDV= 939420234 LenX= 939420234 LenY= 939419009 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= 406 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 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 -88.141951 -10.011700 -7.746065 -5.763804 -5.762601 -5.762601 -0.785713 -0.476332 -0.325890 -0.325890 -0.271715 -0.129393 -0.129393 0.096047 0.274716 0.286014 0.286014 0.393919 0.492474 0.512005 0.512005 0.721702 5.030713 5.030713 5.106703 7.158797 22.325662 191.368339 121.095475 15.959051 18.387734 17.451353 17.460716 17.460716 2.308839 2.352371 1.615439 1.615439 1.674797 1.652980 1.652980 1.915744 1.194647 1.322399 1.322399 2.569940 2.971814 2.669467 2.669467 2.884242 13.848077 13.848077 13.931093 29.623962 57.393554 494.943889 4.347638618660D+02 PT44.900S 2017-07-31T20:15:20.000+02:00 Mulliken charges: 1 1 2 S C 0.358407 -0.358407 0.00000 -5.76260 -0.78571 -0.47633 -0.32589 -0.32589 -0.27172 -0.12939 -0.12939 0.09605 0.27472 0.28601 0.28601 0.39392 0.49247 0.51200 0.51200 0.72170 5.03071 5.03071 5.10670 7.15880 22.32566 191.36834 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 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 -88.14195 -10.01170 -7.74607 -5.76380 -5.76260 -5.76260 -0.78571 -0.47633 -0.32589 -0.32589 -0.27172 -0.12939 -0.12939 0.09605 0.27472 0.28601 0.28601 0.39392 0.49247 0.51200 0.51200 0.72170 5.03071 5.03071 5.10670 7.15880 22.32566 191.36834 0.39616 0.00000 -0.11461 -0.00140 0.00000 0.00000 0.02718 0.02267 0.00000 0.00000 -0.00051 0.00000 0.00000 0.01286 -0.00521 0.00000 0.00000 -0.02492 0.00345 0.00000 0.00000 -0.01782 0.00000 0.00000 0.00392 0.10875 -0.00197 -1.52002 0.67075 0.00004 -0.32334 -0.00398 0.00000 0.00000 0.08127 0.06835 0.00000 0.00000 -0.00129 0.00000 0.00000 0.03945 -0.01475 0.00000 0.00000 -0.07169 0.01014 0.00000 0.00000 -0.05143 0.00000 0.00000 0.01496 0.44267 -0.00605 1.82294 0.01360 -0.00047 0.53965 0.00697 0.00000 0.00000 -0.18104 -0.15751 0.00000 0.00000 0.00066 0.00000 0.00000 -0.09791 0.02511 0.00000 0.00000 0.13369 -0.02119 0.00000 0.00000 0.09732 0.00000 0.00000 -0.07084 -2.50880 0.04807 -1.30518 -0.00459 0.00118 0.57186 0.00724 0.00000 0.00000 -0.29074 -0.23855 0.00000 0.00000 0.01544 0.00000 0.00000 -0.12724 0.10206 0.00000 0.00000 0.45336 -0.05275 0.00000 0.00000 0.34110 0.00000 0.00000 0.04926 2.94774 -0.08118 0.86357 0.00171 -0.00246 0.05001 -0.00229 0.00000 0.00000 0.53909 0.42025 0.00000 0.00000 -0.07062 0.00000 0.00000 0.12628 -0.40206 0.00000 0.00000 -1.86392 0.22001 0.00000 0.00000 -1.79747 0.00000 0.00000 0.08628 -1.73009 0.12626 -0.36122 -0.00117 0.00582 -0.02070 0.00369 0.00000 0.00000 0.24748 0.51887 0.00000 0.00000 0.08524 0.00000 0.00000 1.62221 -0.52045 0.00000 0.00000 1.91630 -0.25956 0.00000 0.00000 3.93639 0.00000 0.00000 -0.25215 1.22082 -0.28417 0.24813 -0.00007 -0.00011 -0.01015 0.90323 0.00000 0.00000 0.08154 -0.13043 0.00000 0.00000 -0.14923 0.00000 0.00000 0.11238 0.01681 0.00000 0.00000 0.02996 -0.28337 0.00000 0.00000 -0.09816 0.00000 0.00000 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0.01728 -0.00879 1.92178 -0.01030 -0.00015 0.01588 -0.00217 0.00103 0.00000 0.00000 0.30822 -0.38178 0.00000 0.00000 0.25766 0.00000 0.00000 -0.31173 -0.32730 0.00000 0.00000 -0.90570 -0.45300 0.00000 0.00000 1.60699 0.00000 0.00000 -0.13621 0.16107 -0.40351 0.03160 0.00053 -0.00943 0.00810 -0.00413 0.00000 0.00000 0.17124 -0.37977 0.00000 0.00000 0.52317 0.00000 0.00000 -1.44016 0.60540 0.00000 0.00000 0.32150 0.19774 0.00000 0.00000 -3.83444 0.00000 0.00000 0.32266 -0.55892 0.41223 -0.11235 -0.00005 0.00258 -0.00074 0.00078 0.00000 0.00000 0.23320 -0.10609 0.00000 0.00000 -0.51297 0.00000 0.00000 -0.62538 -0.80116 0.00000 0.00000 0.26970 0.38250 0.00000 0.00000 -0.08015 0.00000 0.00000 -0.14866 0.06234 -0.00433 0.01074 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00030 0.00000 0.00000 0.04540 0.38522 0.00000 0.06378 0.69110 0.00000 0.00000 -0.87183 -0.08894 0.00000 0.00000 0.01544 0.14095 0.00000 0.03346 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00001 0.00000 0.00000 0.38522 -0.04540 0.00000 0.69110 -0.06378 0.00000 0.00000 0.08894 -0.87183 0.00000 0.00000 0.14095 -0.01544 0.00000 -0.00271 0.03346 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00375 0.00418 -0.00151 0.00000 0.00000 0.00260 -0.03215 0.00000 0.00000 -0.09097 0.00000 0.00000 -1.16460 1.51356 0.00000 0.00000 -0.52791 -0.05917 0.00000 0.00000 -1.62050 0.00000 0.00000 0.14201 -0.29306 0.13561 -0.05924 0.00000 0.00000 0.00000 0.00000 0.00003 0.00126 0.00000 0.00000 0.01305 0.11068 0.00000 0.03551 0.38483 0.00000 0.00000 1.21717 0.12417 0.00000 0.00000 -0.05863 -0.53512 0.00000 -0.10375 -0.00841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00126 -0.00003 0.00000 0.00000 0.11068 -0.01305 0.00000 0.38483 -0.03551 0.00000 0.00000 -0.12417 1.21717 0.00000 0.00000 -0.53512 0.05863 0.00000 0.00841 -0.10375 0.00000 0.00000 0.00000 0.00000 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74113 1.22723 0.97823 1.00868 1.11879 0.84507 1.80078 1.79732 1.79732 0.20862 0.21136 0.21136 0.74483 0.67990 0.67990 0.30066 0.71235 0.71235 1.17661 0.81215 0.96042 1.05207 0.96403 0.45620 0.45620 0.06068 0.14287 0.14287 Mulliken charges: 1 1 2 S C 0.224094 -0.224094 0.00000 5.48120610e-01 1.58384118e-14 2.12946575e-13 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3932 0.0000 0.0000 1.3932 -20.7055 -18.1059 -18.1059 0.0000 0.0000 0.0000 -1.7331 0.8665 0.8665 0.0000 0.0000 0.0000 -10.4494 0.0000 0.0000 -4.9871 0.0000 0.0000 -4.9871 0.0000 0.0000 0.0000 -98.7432 -21.3838 -21.3838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -19.2637 -19.2637 -7.1279 0.0000 0.0000 0.0000 0 -435.9394836 5.389E-9 8.764E-4 -1.2884804,0.6442402,0.6442402,0.,0.,0. C*V [C*(C1S1)] 0.5481206 0. 0. @ -0.001517889 0.000000000 0.000000000 0.001517889 0.000000000 0.000000000 44.0757 AuxInfo=1/0/N:2,1/CRV:1.1,2.1/rA:2S1C1/rB:s1;/rC:;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000108054 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 1 C*V[C*(CS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 44.0757 0 1 AuxInfo=1/0/N:2,1/CRV:1.1,2.1/rA:2S1C1/rB:s1;/rC:;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20128.inp" -scrdir="/scratch/" chk=000108054-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000108054 1 2 32 12 31.9720718 12.0000000 0 0 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| 0.001519 0.000877 0.001818 0.001049 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -2.760244e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 31.5418647978 28 60 28 11 11 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 2 2 2 1.00e+00 60 F 0 0 44.0757 AuxInfo=1/0/N:2,1/CRV:1.1,2.1/rA:2S1C1/rB:s1;/rC:;; CS C*V 4 C2V 4 C1 1 0 0 44.0757 AuxInfo=1/0/N:2,1/CRV:1.1,2.1/rA:2S1C1/rB:s1;/rC:;; 0.0000000 22.3291454 22.3291454 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= 136 NPrTT= 636 LenC2= 137 LenP2D= 570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 28 RedAO= T EigKep= 3.39D-02 NBF= 16 0 6 6 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 16 0 6 6 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= 28 28 28 28 28 MxSgAt= 2 MxSgA2= 2. 1 = 1.15D-01 ExpMax= 3.57D+04 ExpMxC= 5.40D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG) (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG) Closed 1 0 1 -435.894649598504 -435.856053678369 0.038595920135 -435.936162344413 -0.080108666044 -435.938529967052 -0.002367622639 -435.939474726405 -0.000944759353 -435.939485254044 -0.000010527638 -435.939485387687 -0.000000133643 -435.939483540017 0.000001847669 -435.939483548021 -0.000000008004 -435.939483525678 0.000000022343 -435.939483549203 -0.000000023525 -435.939483549790 -0.000000000587 -435.939483549794 -0.000000000004 -435.939483550 13 4.347638595873e+02 -1.097202555216e+03 1.949573472813e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=965593. IVT= 21346 IEndB= 21346 NGot= 939524096 MDV= 939475050 LenX= 939475050 LenY= 939473825 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 2. Will process 3 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 939524044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=943524. 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 2.08D-15 1.11D-08 XBig12= 1.34D+02 7.61D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.08D-15 1.11D-08 XBig12= 1.35D+02 6.58D+00. 6 vectors produced by pass 2 Test12= 2.08D-15 1.11D-08 XBig12= 3.80D-01 2.90D-01. 6 vectors produced by pass 3 Test12= 2.08D-15 1.11D-08 XBig12= 2.00D-03 2.03D-02. 6 vectors produced by pass 4 Test12= 2.08D-15 1.11D-08 XBig12= 2.48D-05 2.43D-03. 4 vectors produced by pass 5 Test12= 2.08D-15 1.11D-08 XBig12= 4.44D-08 8.44D-05. 1 vectors produced by pass 6 Test12= 2.08D-15 1.11D-08 XBig12= 3.90D-11 2.45D-06. 1 vectors produced by pass 7 Test12= 2.08D-15 1.11D-08 XBig12= 1.15D-14 3.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 36 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 19.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 11.346 0.000 11.346 0.000 0.000 35.634 17.271 0.000 17.271 0.000 0.000 119.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8.900S 2017-07-31T20:15:56.000+02:00 -88.14195 -10.01170 -7.74607 -5.76380 -5.76260 -5.76260 -0.78571 -0.47633 -0.32589 -0.32589 -0.27172 -0.12939 -0.12939 0.09605 0.27472 0.28601 0.28601 0.39392 0.49247 0.51200 0.51200 0.72170 5.03071 5.03071 5.10670 7.15880 22.32566 191.36834 1-SG. Mulliken charges: 1 1 2 S C 0.224094 -0.224094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 S C 0.224094 -0.224094 0.00000 1-SG. 0.00000000e+00 0.00000000e+00 5.48119181e-01 1.13457978e+01 1.72770774e-11 1.13457978e+01 2.69997604e-10 2.53302799e-10 3.56342754e+01 0.0036 0.0063 0.0063 38.9629 38.9629 1124.8416 1 SG 1124.8416 14.4661 10.7841 66.2584 16 6 0.00 0.00 0.35 0.00 0.00 -0.94 298.150 1.00000 1 2 16 6 31.97207 12.00000 43.97207 0.00000 80.82446 80.82446 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 6728.0 1618.39 0.002563 0.004946 0.005890 -0.018103 -435.936921 -435.934538 -435.933594 -435.957587 3.103 5.227 50.497 0.000 0.000 0.000 0.889 2.981 37.269 0.592 1.987 13.172 1.622 0.259 0.056 0.212237e+09 8.326821 19.173214 0.320275e+10 9.505522 21.887274 0.665595e-01 -1.176790 -2.709659 0.100441e+01 0.001911 0.004401 0.100000e+01 0.000000 0.000000 0.114609e+08 7.059221 16.254456 0.278221e+03 2.444390 5.628417 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 1.3932 1.3932 -18.1059 -18.1059 -21.7254 0.0000 0.0000 0.0000 1.2065 1.2065 -2.4130 0.0000 0.0000 0.0000 0.0000 0.0000 12.8479 0.0000 0.0000 1.6404 0.0000 0.0000 1.6404 0.0000 -21.3838 -21.3838 -100.3626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -7.1279 -18.0387 -18.0387 0.0000 0.0000 0.0000 (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG) 0 1-SG -435.9394835 4.65E-9 8.768E-4 0.0025626 0.0049456 C*V [C*(C1S1)] 0.5481192 0. 0. -0.7700736 0. 0. 0. 0.1801183 0. 0. 0. 0.1801183 0.7700736 0. 0. 0. -0.1801183 0. 0. 0. -0.1801183 35.6342754|0.|11.3457978|0.|0.|11.3457978 0.41778157 0. 0.00050127 0. 0. 0.00050127 -0.41778157 0. 0. 0.41778157 0. -0.00050127 0. 0. 0.00050127 0. 0. -0.00050127 0. 0. 0.00050127 0.00151867 0. 0. -0.00151867 0. 0. -0.001518670 0.000000000 0.000000000 0.001518670 0.000000000 0.000000000 44.0757 AuxInfo=1/0/N:2,1/CRV:1.1,2.1/rA:2S1C1/rB:s1;/rC:;;