Gaussian 09 GINC-KIMIK2123 CBGUSER 000024556 EM64L-G09RevD.01 28-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 104.07911279999999 0 1 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/rA:5SiFFFF/rB:s1;s1;s1;s1;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10027.inp" -scrdir="/scratch/" chk=000024556.chk nprocshared=8 mem=31GB #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 000024556 1 2 3 4 5 28 19 19 19 19 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 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 1.597 1.5971 1.5972 1.5971 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 5 109.4721 109.4638 109.4804 109.4677 109.4794 109.4639 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 -119.9944 120.0118 -119.9921 119.9962 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= 595 NPrTT= 3030 LenC2= 574 LenP2D= 2142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 3.72D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.10538 0.11376 0.15255 0.25000 0.25000 0.32126 0.51767 0.51786 0.51795 RFO step: Lambda= 0.00000000D+00 EMin= 1.05378421D-01 1 2 0.00015305 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.14864 3.14856 3.14883 3.14859 1.91037 1.91093 1.91087 1.91012 1.91079 1.91072 -2.09394 2.09431 -2.09496 2.09391 -0.00008 -0.00011 -0.00006 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00027 -0.00027 -0.00027 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00005 0.00003 -0.00007 0.00002 0.00002 -0.00005 -0.00009 0.00003 0.00004 0.00001 -0.00026 -0.00032 -0.00023 -0.00028 0.00005 0.00003 -0.00007 0.00002 0.00002 -0.00005 -0.00009 0.00003 0.00004 0.00001 3.14838 3.14823 3.14860 3.14831 1.91042 1.91096 1.91080 1.91014 1.91081 1.91067 -2.09403 2.09434 -2.09492 2.09392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000046 0.000283 0.000153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.534664e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.6662 1.6661 1.6663 1.6662 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.456 109.4885 109.4849 109.4416 109.4802 109.4761 -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 2 2 2 1 1 1 4 5 5 3 3 4 -119.9738 119.9952 -120.0325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 104.07911279999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/rA:5SiFFFF/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.597020 0.000000 1.597081 2.607987 0.000000 1.597215 2.607962 2.608075 0.000000 1.597082 2.608121 2.608155 2.608014 0.000000 3.9110390 3.9107912 3.9106203 -5.29179 -3.70223 -3.70223 -3.70223 -1.19019 -1.15003 -1.15001 -1.14995 -0.57345 -0.49908 -0.49908 -0.49906 -0.42915 -0.42914 -0.42581 -0.42580 -0.42580 -0.39809 -0.39806 -0.39806 -0.07613 0.03980 0.03986 0.03987 0.22453 0.32112 0.32117 0.32119 0.60662 0.60665 0.74319 0.74322 0.74327 0.76286 0.83742 0.83744 0.83746 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-0.00085 0.00273 0.00040 -0.01673 0.02622 0.02951 0.01358 -0.08954 0.13481 -0.00242 0.09692 0.09065 -0.02361 0.19935 -0.01501 -0.01833 -0.03281 -0.08480 0.05894 0.16762 0.14018 -0.01124 0.15923 -0.00477 0.04939 0.18490 -0.06303 0.23796 -0.05120 0.71284 0.00888 0.55561 0.67510 -0.11948 -0.32186 0.09273 0.83657 -0.08738 -0.05544 0.29775 0.27174 0.07834 0.40385 -0.09417 -0.00119 -0.17738 -0.20070 0.02641 -0.01048 -0.02672 -0.04411 -0.03902 -0.00010 -0.00039 0.00021 0.00025 -0.00015 -0.00133 -0.00055 -0.00145 0.00016 0.00767 -0.01350 -0.01083 -0.00875 0.04102 -0.07729 -0.08479 0.02209 0.11820 -0.13909 -0.02593 0.14575 -0.08980 -0.16156 -0.08398 0.10237 -0.07677 0.01865 -0.14232 -0.08779 0.00219 -0.07202 -0.04123 0.07751 0.31607 -0.34571 -0.40576 -0.44304 0.05483 -0.30950 -0.54175 -0.34789 0.22958 -0.22665 -0.59094 -0.32139 0.16634 0.03455 -0.42830 -0.18510 0.00227 0.07813 0.08601 0.09197 0.00181 -0.02170 0.02227 0.02022 0.01788 0.00006 0.00013 -0.00031 0.00005 0.00019 0.00083 -0.00046 0.00076 -0.00083 -0.00480 0.00512 0.00915 0.00672 -0.02566 0.07471 -0.05466 -0.05319 -0.13154 -0.14126 0.03621 0.08218 0.14244 -0.14393 0.16212 -0.04223 0.04802 -0.09184 -0.06312 0.11475 -0.00139 0.07241 0.04603 0.03238 -0.32490 -0.37401 0.41853 -0.24286 -0.23747 0.19397 -0.44929 0.56453 0.04346 0.09778 -0.30792 0.60491 -0.31844 0.32366 -0.11469 0.11579 0.04542 0.02877 -0.07920 -0.05753 -0.01718 -0.01592 -0.01822 -0.01265 -0.01118 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74943 1.22075 0.89379 1.08697 0.81959 -0.00064 1.97609 1.97609 1.97609 0.01027 0.01028 0.01028 0.41472 0.41470 0.41469 0.11236 0.11237 0.11239 1.13093 0.86151 1.00977 0.95432 1.34824 1.32600 1.27509 0.53040 0.51302 0.47317 1.13093 0.86151 1.00977 0.95432 1.30385 1.28584 1.35961 0.49571 0.48161 0.53929 1.13093 0.86151 1.00977 0.95433 1.36631 1.31064 1.27231 0.54455 0.50105 0.47109 1.13093 0.86151 1.00977 0.95432 1.24727 1.34326 1.35878 0.45148 0.52649 0.53863 0.0000 -0.0010 0.0013 0.0017 -34.6848 -34.6842 -34.6838 -0.0001 0.0002 0.0002 -0.0005 0.0001 0.0004 -0.0001 0.0002 0.0002 -3.0740 0.6880 0.1506 2.0704 4.4482 -1.5316 1.0031 -5.1323 1.3817 3.3867 -135.6380 -132.6496 -135.1145 1.1521 -2.1769 -1.8291 -0.1028 2.2430 0.5342 -46.5671 -44.0912 -47.0635 -0.4294 -0.0640 0.6756 0 0 0 0 0 104.07911279999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/rA:5SiFFFF/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.666188 0.000000 1.666144 2.720582 0.000000 1.666291 2.721248 2.720425 0.000000 1.666164 2.721083 2.720968 2.721020 0.000000 3.5936655 3.5935572 3.5923149 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= 57 57 57 57 57 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= 595 NPrTT= 3030 LenC2= 564 LenP2D= 2108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 4.11D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 57 57 57 57 57 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -688.370025387350 -688.395875988709 -0.025850601359 -688.516711997003 -0.120836008293 -688.517692141027 -0.000980144024 -688.517721439182 -0.000029298155 -688.517788344326 -0.000066905144 -688.517788331954 0.000000012372 -688.517788385377 -0.000000053423 -688.517788395878 -0.000000010501 -688.517788396154 -0.000000000275 -688.517788396236 -0.000000000083 -688.517788396 11 6.863419306412e+02 -2.171362043469e+03 5.308987346043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371572. IVT= 29464 IEndB= 29464 NGot= 4160749568 MDV= 4159255489 LenX= 4159255489 LenY= 4159251684 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.82983932e-06 -3.94450668e-04 5.27108366e-04 1 2 3 4 5 14 9 9 9 9 0.000101765 0.000082529 -0.000080133 -0.017254888 0.024870100 0.036925638 -0.030713676 -0.034637731 -0.011532756 0.005920746 0.028961230 -0.037322095 0.041946053 -0.019276128 0.012009345 0.041946053 0.024627759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.529107440914 -688.529273774330 -0.000166333416 -688.529474886921 -0.000201112591 -688.529518283374 -0.000043396453 -688.529463462990 0.000054820383 -688.529463489804 -0.000000026813 -688.529463487630 0.000000002174 -688.529463493347 -0.000000005718 -688.529463493479 -0.000000000132 -688.529463493526 -0.000000000047 -688.529463493530 -0.000000000003 -688.529463494 11 6.857515510157e+02 -2.149081935084e+03 5.202119194442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371572. IVT= 29464 IEndB= 29464 NGot= 4160749568 MDV= 4159255489 LenX= 4159255489 LenY= 4159251684 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= 1711 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 -65.685636 -24.327606 -24.327590 -24.327546 -24.327535 -5.297622 -3.708529 -3.708526 -3.708524 -1.165777 -1.134326 -1.134293 -1.134252 -0.572902 -0.489137 -0.489121 -0.489096 -0.417690 -0.417677 -0.417422 -0.417419 -0.417407 -0.393031 -0.393016 -0.392991 -0.116844 0.011090 0.011209 0.011227 0.205129 0.303725 0.303767 0.303783 0.611484 0.611554 0.760214 0.760242 0.760325 0.782387 0.820454 0.820508 0.820566 0.927079 0.927129 0.927323 1.526830 1.527091 1.527160 1.851135 4.741124 4.741388 4.741422 5.367381 52.779467 52.779533 52.779534 52.916799 142.687934 92.157591 37.170106 37.170376 37.170239 37.170521 13.070949 12.108069 12.108082 12.108065 3.624129 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0.00312 -0.09051 0.16158 -0.07281 0.04673 -0.04567 0.07874 0.16226 -0.01658 0.09856 -0.01786 0.09630 0.04609 0.16900 -0.08187 0.12113 0.16083 0.04238 -0.00034 0.01613 -0.12044 0.15691 0.18864 0.70251 -0.38596 0.32530 0.64291 -0.19071 0.22620 0.18158 0.73330 0.10273 0.33452 -0.17168 0.25864 -0.24903 0.39644 0.03257 -0.13619 -0.13729 -0.18321 -0.01636 -0.03018 0.01067 -0.04105 -0.03489 -0.00009 -0.00044 -0.00008 -0.00011 0.00019 -0.00117 -0.00130 -0.00020 -0.00015 0.00807 0.01728 0.00463 -0.00445 0.04149 -0.07227 0.04901 0.07659 0.00746 0.18733 -0.10163 -0.04139 0.13197 0.09051 0.17337 0.07179 -0.07756 -0.11282 -0.06958 -0.08555 -0.01944 -0.07567 -0.04268 0.02602 0.03601 0.47078 -0.38649 0.22183 0.38991 -0.29506 -0.01319 0.61552 0.25944 -0.39346 -0.10981 0.53239 -0.43257 -0.12049 0.06341 -0.18140 0.05499 0.06387 0.06459 0.08394 -0.02236 0.01724 -0.00855 0.01879 0.01599 0.00006 0.00025 -0.00019 0.00020 0.00003 0.00073 0.00074 -0.00064 -0.00012 -0.00505 -0.00964 -0.00627 0.00250 -0.02594 0.07738 0.06406 -0.01165 0.20071 0.02029 -0.00220 0.16103 0.03371 0.20749 -0.05874 -0.04601 0.04841 -0.00094 -0.08806 0.11630 0.01216 0.04244 -0.06734 -0.02884 -0.48988 0.09491 0.39538 0.36067 0.01740 0.18451 0.64265 0.19421 -0.21884 -0.01255 0.64286 0.05765 0.03194 -0.34244 -0.30847 0.11375 0.00173 0.01088 -0.08222 -0.05253 -0.00267 0.00612 0.02753 -0.01178 -0.01000 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74946 1.22073 0.89416 1.08694 0.83315 0.03734 1.97367 1.97366 1.97367 0.01093 0.01094 0.01094 0.39502 0.39496 0.39501 0.11578 0.11584 0.11579 1.13100 0.86146 1.01409 0.95956 1.34534 1.31791 1.25472 0.53496 0.51963 0.48434 1.13100 0.86146 1.01408 0.95956 1.29038 1.26816 1.35945 0.50427 0.49182 0.54284 1.13100 0.86146 1.01409 0.95957 1.36778 1.29893 1.25124 0.54749 0.50903 0.48245 1.13100 0.86146 1.01409 0.95957 1.22039 1.33916 1.35843 0.46515 0.53149 0.54225 Mulliken charges: 1 1 2 3 4 5 Si F F F F 1.692012 -0.422990 -0.423032 -0.423020 -0.422971 0.00000 7.79988956e-04 2.50791481e-04 7.40621956e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0020 0.0006 0.0019 0.0028 -35.1097 -35.1061 -35.1107 0.0007 0.0000 0.0002 -0.0009 0.0028 -0.0019 0.0007 0.0000 0.0002 -3.2302 0.7215 0.1579 2.1736 4.6718 -1.6097 1.0541 -5.3919 1.4506 3.5574 -146.0151 -142.7560 -145.4940 1.2461 -2.3325 -1.9468 -0.1090 2.4040 0.5734 -50.1121 -47.4766 -50.6513 -0.4594 -0.0683 0.7278 0 -688.5294635 9.856E-10 4.707E-5 -0.0006555,0.0020508,-0.0013953,0.0005112,0.0000326,0.0001264 C01 [X(F4Si1)] 0.00078 0.0002508 0.0007406 @ -0.000033773 -0.000039996 0.000002237 0.000053755 -0.000048775 -0.000040487 0.000059780 0.000088946 0.000019382 -0.000004646 -0.000026417 0.000056798 -0.000075117 0.000026242 -0.000037930 104.07911279999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/rA:5SiFFFF/rB:s1;s1;s1;s1;/rC:;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000024556 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(F4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.07911279999999 0 1 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/rA:5SiFFFF/rB:s1;s1;s1;s1;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31156.inp" -scrdir="/scratch/" chk=000024556-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 000024556 1 2 3 4 5 28 19 19 19 19 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 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| 0.000111 0.000070 0.000788 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.419219e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 254.5890026063 58 132 58 25 25 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 0 104.07911279999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/rA:5SiFFFF/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.666187 0.000000 1.666145 2.720582 0.000000 1.666291 2.721247 2.720426 0.000000 1.666164 2.721083 2.720969 2.721020 0.000000 F4Si C1 1 C1 1 C1 1 0 0 0 0 0 104.07911279999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/rA:5SiFFFF/rB:s1;s1;s1;s1;/rC:;;;;; 3.5936648 3.5935574 3.5923156 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= 595 NPrTT= 3030 LenC2= 564 LenP2D= 2108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 4.11D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 57 57 57 57 57 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -688.371299129160 -688.383572575644 -0.012273446485 -688.527788733796 -0.144216158152 -688.529489552099 -0.001700818302 -688.529531631579 -0.000042079480 -688.529463629670 0.000068001909 -688.529463390445 0.000000239225 -688.529463714991 -0.000000324545 -688.529463718205 -0.000000003215 -688.529463718216 -0.000000000011 -688.529463718248 -0.000000000032 -688.529463718 11 6.857514359652e+02 -2.149081793506e+03 5.202118912166e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371548. IVT= 29440 IEndB= 29440 NGot= 939524096 MDV= 938030041 LenX= 938030041 LenY= 938026236 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= 1711 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= 939523984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2342247. 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= 1711 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= 4.58D-15 5.56D-09 XBig12= 1.83D+01 2.65D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.58D-15 5.56D-09 XBig12= 4.38D+00 6.61D-01. 15 vectors produced by pass 2 Test12= 4.58D-15 5.56D-09 XBig12= 9.48D-03 3.69D-02. 15 vectors produced by pass 3 Test12= 4.58D-15 5.56D-09 XBig12= 1.39D-05 1.37D-03. 15 vectors produced by pass 4 Test12= 4.58D-15 5.56D-09 XBig12= 2.82D-09 1.84D-05. 4 vectors produced by pass 5 Test12= 4.58D-15 5.56D-09 XBig12= 3.20D-12 4.37D-07. 1 vectors produced by pass 6 Test12= 4.58D-15 5.56D-09 XBig12= 1.03D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 80 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 19.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 19.266 0.000 19.266 0.000 0.002 19.257 30.191 0.001 30.190 0.000 0.003 30.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT33.300S 2017-04-28T13:13:58.000+02:00 -65.68564 -24.32761 -24.32759 -24.32755 -24.32754 -5.29762 -3.70853 -3.70853 -3.70852 -1.16578 -1.13433 -1.13429 -1.13425 -0.57290 -0.48914 -0.48912 -0.48910 -0.41769 -0.41768 -0.41742 -0.41742 -0.41741 -0.39303 -0.39302 -0.39299 -0.11684 0.01109 0.01121 0.01122 0.20513 0.30372 0.30376 0.30378 0.61148 0.61156 0.76021 0.76025 0.76032 0.78239 0.82045 0.82051 0.82056 0.92707 0.92713 0.92732 1.52683 1.52710 1.52716 1.85114 4.74109 4.74138 4.74144 5.36732 52.77946 52.77953 52.77953 52.91680 142.68793 1-A. Mulliken charges: 1 1 2 3 4 5 Si F F F F 1.692008 -0.422990 -0.423027 -0.423021 -0.422970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Si F F F F 1.692008 -0.422990 -0.423027 -0.423021 -0.422970 0.00000 -5.76878562e-04 8.12085186e-04 -4.83254210e-04 1.92662588e+01 4.79165594e-04 1.92663691e+01 4.92994250e-04 1.52300424e-03 1.92565246e+01 -13.3561 0.0013 0.0015 0.0021 8.7670 11.7765 201.5358 201.9252 305.3796 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 201.5353 201.9243 305.3786 305.5172 305.8700 649.4709 894.5520 895.0316 895.9707 18.9984 18.9984 20.4205 20.4216 20.4228 18.9984 22.7475 22.7514 22.7486 0.4546 0.4564 1.1220 1.1231 1.1257 4.7216 10.7249 10.7383 10.7595 0.0007 0.0017 55.7204 55.7738 55.8091 0.0017 175.0528 175.2040 175.1379 14 9 9 9 9 0.00 0.00 0.00 -0.25 0.39 0.19 0.29 -0.35 -0.21 0.28 -0.07 0.41 -0.32 0.03 -0.38 0.00 0.00 0.00 -0.11 -0.26 0.41 -0.40 -0.28 -0.09 0.13 0.48 0.00 0.39 0.06 -0.32 0.01 0.33 0.23 0.40 -0.21 -0.04 0.00 -0.43 -0.14 -0.37 -0.27 0.00 -0.06 0.43 -0.16 0.39 -0.07 0.07 0.21 0.33 0.26 -0.41 -0.07 0.20 0.06 -0.06 -0.45 -0.43 -0.10 -0.11 0.10 0.22 -0.32 -0.08 -0.24 0.38 -0.20 0.13 -0.40 0.27 -0.36 0.08 -0.13 0.14 0.41 0.00 0.00 0.00 -0.42 -0.16 -0.22 0.05 -0.22 0.44 0.39 -0.11 -0.29 -0.03 0.50 0.06 0.61 0.21 -0.02 -0.50 -0.19 -0.24 -0.02 -0.03 0.04 -0.36 0.09 0.25 -0.02 -0.18 -0.02 -0.17 0.52 0.35 -0.14 -0.08 -0.09 0.00 0.00 -0.07 0.35 -0.12 -0.27 0.03 -0.57 -0.08 0.13 -0.32 0.55 -0.20 -0.06 -0.12 -0.07 0.29 -0.58 0.10 -0.02 -0.10 -0.02 0.26 0.01 298.150 1.00000 1 2 3 4 5 14 9 9 9 9 27.97693 18.99840 18.99840 18.99840 18.99840 103.97054 502.20076 502.21578 502.38939 1.0 -1.0E-5 0.0 1.0E-5 1.0 0.0 0.0 0.0 1.0 asymmetric 1 0.17247 0.17246 0.17240 3.59366 3.59356 3.59232 27844.6 289.96 290.52 439.37 439.57 440.08 934.44 1287.06 1287.75 1289.10 0.010605 0.016093 0.017038 -0.018772 -688.518858 -688.513370 -688.512426 -688.548235 10.099 17.075 75.367 0.000 0.000 0.000 0.889 2.981 39.834 0.889 2.981 26.341 8.321 11.113 9.192 1 0.638 1.838 2.119 2 0.639 1.837 2.115 3 0.696 1.664 1.387 4 0.696 1.663 1.386 5 0.696 1.663 1.385 0.430901e+09 8.634378 19.881390 0.325486e+14 13.512532 31.113755 0.811534e-04 -4.090693 -9.419169 1 0.988799e+00 -0.004892 -0.011264 2 0.986746e+00 -0.005795 -0.013342 3 0.620859e+00 -0.207007 -0.476651 4 0.620528e+00 -0.207238 -0.477184 5 0.619688e+00 -0.207827 -0.478540 0.613000e+01 0.787461 1.813195 1 0.160803e+01 0.206293 0.475008 2 0.160620e+01 0.205798 0.473868 3 0.129716e+01 0.112994 0.260178 4 0.129690e+01 0.112908 0.259980 5 0.129625e+01 0.112688 0.259475 0.100000e+01 0.000000 0.000000 0.416697e+08 7.619821 17.545285 0.127424e+06 5.105250 11.755274 000024556 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0015 0.0021 -0.0012 0.0028 -35.1106 -35.1097 -35.1060 0.0001 0.0000 0.0004 -0.0018 -0.0010 0.0028 0.0001 0.0000 0.0004 0.9819 -7.3419 -3.7463 0.6629 3.2189 5.6983 -1.6463 4.1240 -1.9510 0.5642 -147.0695 -148.7248 -145.8111 -0.9871 0.2280 0.4453 -0.7706 0.1025 2.8325 -46.8692 -49.6836 -48.0167 -2.0620 -0.3303 0.5423 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.5294637 8.318E-9 7.024E-5 0.0106054 0.0160933 C01 [X(F4Si1)] 0.0007703 0.0002388 0.0007586 2.1963439 0.0001431 0.0000623 0.000111 2.1964852 -0.0001032 0.0000463 -0.0000412 2.1964306 -0.5204622 0.0266354 0.0394132 0.0265035 -0.540458 -0.0568347 0.0392753 -0.0568996 -0.5862333 -0.5604159 -0.0659826 -0.0218642 -0.0658984 -0.576635 -0.0246549 -0.0219088 -0.0247723 -0.5103301 -0.5042487 -0.0107115 0.0137413 -0.0107827 -0.5543849 0.0671885 0.0138826 0.0673671 -0.5887717 -0.6112171 0.0499156 -0.0313526 0.0500665 -0.5250072 0.0144042 -0.0312954 0.014346 -0.5110954 19.2649047|-0.004044|19.2581898|-0.0005548|-0.0001508|19.266058 0.45740933 0.00037635 0.45765922 0.00056174 0.00008664 0.45698745 -0.06258072 0.04824205 0.07165140 0.05701063 0.04825964 -0.09867050 -0.10303677 -0.05245850 0.09633346 0.07163491 -0.10300310 -0.18153500 -0.07788979 0.11205373 0.18638840 -0.13533434 -0.11999561 -0.03991601 0.00415354 0.00175369 0.00300070 0.13613618 -0.11995062 -0.16466044 -0.04511671 -0.00624538 -0.00290347 -0.00406508 0.13043709 0.16802196 -0.03992932 -0.04513701 -0.04407617 -0.00481092 -0.00989564 -0.00022491 0.04339065 0.04907541 0.03692302 -0.03290499 -0.01944808 0.02482558 0.00450177 -0.00179910 0.00550375 0.00221072 -0.00783803 0.00521118 0.02482869 -0.01944011 -0.12357770 0.12191578 0.00202396 0.00415478 -0.00510015 -0.00382191 -0.00409374 0.00870792 0.02115829 0.12338680 0.02482202 0.12189957 -0.18590931 0.00298458 0.00669801 -0.00761763 -0.00193514 -0.00088922 0.00282780 -0.02701399 -0.13262028 0.19115870 -0.22658929 0.09082529 -0.05712271 -0.00308523 0.00424427 -0.00224957 -0.00716610 0.00359693 -0.00386159 0.00136381 0.00007977 0.00114254 0.23547680 0.09075474 -0.07075058 0.02615106 0.00843787 0.00108574 0.00011460 -0.00837327 0.00363569 -0.00275068 0.00792692 0.00012986 0.00491193 -0.09874626 0.06589929 -0.05708935 0.02615390 -0.04546697 0.00806474 -0.00581933 0.00298914 -0.00454019 0.00099559 0.00455026 -0.00852652 0.00709674 -0.00045957 0.06209133 -0.02842690 0.03838715 0.00007544 0.00009174 0.00002890 -0.00004754 0.00003488 0.00011144 -0.00010252 -0.00010263 -0.00002898 -0.00001833 0.00002204 -0.00009757 0.00009295 -0.00004603 -0.00001379 -0.000075440 -0.000091744 -0.000028902 0.000047543 -0.000034878 -0.000111440 0.000102523 0.000102629 0.000028984 0.000018327 -0.000022040 0.000097572 -0.000092952 0.000046033 0.000013787 104.07911279999999 AuxInfo=1/0/N:2,3,4,5,1/E:(1,2,3,4)/rA:5SiFFFF/rB:s1;s1;s1;s1;/rC:;;;;;