Gaussian 09 GINC-KIMIK2020 CBGUSER 000069664 EM64L-G09RevD.01 10-Jun-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 116.01441279999999 0 1 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(1,2)(3,4,5,6)/rA:7FFFFOCC/rB:;;;;s1s2s5;s3s4s5s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8493.inp" -scrdir="/scratch/" chk=000069664.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 000069664 1 2 3 4 5 6 7 19 19 19 19 16 12 12 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 1 1 1 1 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 5 5 6 6 6 7 7 6 7 7 1.375 1.375 1.375 1.375 1.4334 1.4333 1.501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 1 1 1 2 2 3 3 3 4 4 6 6 6 6 6 7 7 7 7 7 2 5 7 5 7 4 5 6 5 6 108.353 119.6443 121.7081 119.6443 121.7081 108.353 119.6441 121.7039 119.6454 121.7074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 2 2 6 6 6 6 7 7 7 7 3 4 3 4 144.7549 0.0047 -0.0047 -144.7549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 31 100 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 7 7 7 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= 903 NPrTT= 4998 LenC2= 866 LenP2D= 3482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 3.91D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.03703 0.05880 0.09434 0.23620 0.25000 0.25000 0.25000 0.25000 0.31670 0.32693 0.38908 0.50020 0.50024 0.50027 0.51573 RFO step: Lambda=-5.05007329D-05 EMin= 3.70302845D-02 1 2 3 0.00252382 0.00000234 0.00000000 0.00002727 0.00002718 0.00002718 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 2.62250 2.62250 2.62251 2.62253 2.78363 2.78355 2.79722 1.90288 2.03523 2.14640 2.03523 2.14639 1.90286 2.03524 2.14640 2.03524 2.14639 2.65587 0.00004 -0.00004 -2.65587 -0.00127 -0.00127 -0.00127 -0.00127 0.00226 0.00227 0.00115 0.00061 -0.00019 -0.00035 -0.00019 -0.00034 0.00061 -0.00019 -0.00035 -0.00019 -0.00035 -0.00006 0.00000 0.00000 0.00006 0.00030 0.00030 0.00030 0.00030 0.00135 0.00135 0.00029 0.00083 0.00124 -0.00124 0.00124 -0.00124 0.00083 0.00123 -0.00124 0.00123 -0.00124 -0.00451 0.00000 0.00000 0.00451 -0.00263 -0.00263 -0.00263 -0.00264 0.00640 0.00643 0.00299 0.00228 -0.00185 -0.00060 -0.00185 -0.00060 0.00229 -0.00185 -0.00060 -0.00185 -0.00060 0.00342 -0.00001 0.00001 -0.00343 -0.00233 -0.00233 -0.00233 -0.00234 0.00775 0.00778 0.00327 0.00306 -0.00062 -0.00189 -0.00062 -0.00189 0.00307 -0.00062 -0.00189 -0.00062 -0.00189 -0.00107 -0.00001 0.00001 0.00106 2.62017 2.62017 2.62018 2.62019 2.79138 2.79133 2.80050 1.90594 2.03461 2.14451 2.03461 2.14451 1.90593 2.03462 2.14451 2.03462 2.14450 2.65480 0.00003 -0.00003 -2.65480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002272 0.000962 0.007632 0.002523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.889352e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 5 5 6 6 6 7 7 6 7 7 1.3878 1.3878 1.3878 1.3878 1.473 1.473 1.4802 -DE/DX = -0.0013|-DE/DX = -0.0013|-DE/DX = -0.0013|-DE/DX = -0.0013|-DE/DX = 0.0023|-DE/DX = 0.0023|-DE/DX = 0.0011 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 1 1 1 2 2 3 3 3 4 4 6 6 6 6 6 7 7 7 7 7 2 5 7 5 7 4 5 6 5 6 109.0271 116.61 122.9796 116.61 122.9792 109.0258 116.6107 122.9794 116.6106 122.9791 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003 D1 D2 D3 1 1 2 6 6 6 7 7 7 3 4 3 152.1702 0.0024 -0.0023 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 116.01441279999999 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(1,2)(3,4,5,6)/rA:7FFFFOCC/rB:;;;;s1s2s5;s3s4s5s6;/rC:;;;;;;; 0.000000 2.229800 0.000000 3.694955 2.946300 0.000000 2.946400 3.695035 2.229800 0.000000 2.428000 2.428000 2.427883 2.427944 0.000000 1.375021 1.375021 2.512540 2.512628 1.433433 0.000000 2.512614 2.512614 1.374995 1.375047 1.433328 1.501000 0.000000 3.9676280 2.3911028 1.8518635 -10.17492 -10.17481 -1.24044 -1.21694 -1.16791 -1.16079 -1.10841 -0.68937 -0.65110 -0.58593 -0.58339 -0.54361 -0.53352 -0.49168 -0.44319 -0.43276 -0.41718 -0.40884 -0.40864 -0.40654 -0.39040 -0.35523 -0.31895 -0.03523 -0.01142 -0.00472 0.01490 0.05487 0.12292 0.13842 0.25085 0.25113 0.25499 0.27261 0.29350 0.33331 0.37012 0.57362 0.59635 0.68302 0.71945 0.72858 0.75895 0.77942 0.86619 0.90174 0.90972 0.93680 0.99244 1.01310 1.02478 1.04915 1.05614 1.54194 1.74853 1.82829 1.83192 1.88141 22.12633 22.35770 41.39784 52.84875 52.88540 52.89962 52.92196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.34971 -24.34971 -24.34971 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0.00000 0.00000 0.00001 0.00566 -0.01179 0.00000 0.00000 0.00000 0.00001 -0.00412 0.00001 -0.07079 0.00000 0.00000 -0.00001 -0.00689 -0.05487 0.08605 0.00009 0.05300 0.03488 0.00000 0.00009 0.33114 -0.00022 0.00011 -0.00001 0.68815 -0.00009 -0.00063 0.00097 0.91629 0.00004 0.00004 2.08450 -0.00006 -0.33392 0.00001 -0.00003 -0.00003 -0.20315 0.00003 -0.02803 -0.11932 -0.00003 0.33674 -0.00004 -1.12755 -0.67630 -0.00002 0.00008 -0.00004 0.00001 0.00013 0.76976 1.41039 -0.00008 0.00000 0.00000 0.00000 0.00000 0.08330 0.16713 -0.00001 0.00009 0.00012 -0.00008 -0.00011 0.00088 -0.00049 -0.00141 -0.00270 -0.00581 0.00000 0.00000 -0.01499 0.00929 0.04278 0.02353 0.00001 -0.06105 -0.00001 -0.03879 -0.01747 0.05784 0.00000 0.00006 -0.00003 0.07815 0.00001 0.00000 0.00846 0.10787 -0.00001 0.21100 0.29804 -0.46824 0.00008 -0.11150 0.76678 -0.75272 0.00120 0.19883 -1.80392 0.00004 0.19598 0.00000 -0.04178 -0.38201 0.52677 -0.00008 -0.06454 0.00000 -0.00001 0.30059 0.00002 -0.59521 0.00007 0.00022 -0.52151 2.21129 -0.39758 -0.65384 0.21927 -0.00008 -0.00002 -0.23149 0.01922 0.05973 -0.07611 0.00624 0.00000 0.00000 0.02917 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13103 0.86124 1.03371 0.90906 1.32340 1.20494 1.38326 0.42776 0.37459 0.47692 1.13103 0.86124 1.03371 0.90906 1.32340 1.20494 1.38327 0.42776 0.37459 0.47692 1.13103 0.86124 1.03371 0.90906 1.32343 1.20493 1.38326 0.42777 0.37458 0.47691 1.13103 0.86124 1.03371 0.90907 1.32340 1.20494 1.38326 0.42778 0.37461 0.47692 1.13272 0.85882 0.99059 0.91157 1.00157 1.30104 1.03722 0.20349 0.46422 0.24328 1.17450 0.81423 0.80252 0.25724 0.85170 0.71837 0.84431 0.05939 0.06196 0.09167 1.17450 0.81423 0.80252 0.25721 0.85170 0.71839 0.84432 0.05939 0.06197 0.09166 0.0002 -0.0001 -0.1405 0.1405 -38.6634 -39.2318 -37.2542 0.0002 -0.0002 0.0000 -0.2802 -0.8487 1.1289 0.0002 -0.0002 0.0000 0.0001 -0.0002 -5.4921 0.0004 -0.0004 3.0221 0.0006 -0.0001 0.2746 0.0000 -325.9287 -172.6715 -91.9565 0.0023 -0.0030 0.0019 0.0001 -0.0016 0.0001 -87.9355 -65.7989 -43.5685 0.0000 -0.0009 0.0006 0 0 0 0 0 0 0 116.01441279999999 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(1,2)(3,4,5,6)/rA:7FFFFOCC/rB:;;;;s1s2s5;s3s4s5s6;/rC:;;;;;;; 0.000000 2.259987 0.000000 3.748863 2.991056 0.000000 2.991061 3.748861 2.259985 0.000000 2.434544 2.434544 2.434523 2.434527 0.000000 1.387767 1.387767 2.520590 2.520591 1.473033 0.000000 2.520586 2.520581 1.387775 1.387780 1.472992 1.480228 0.000000 3.9198616 2.3505227 1.8039628 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= 69 69 69 69 69 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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= 903 NPrTT= 4998 LenC2= 866 LenP2D= 3467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.00D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 69 69 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -550.073584544774 -550.037092526337 0.036492018437 -550.201955182578 -0.164862656241 -550.206242239530 -0.004287056952 -550.211659515103 -0.005417275573 -550.211752032214 -0.000092517111 -550.211752949753 -0.000000917539 -550.211757471357 -0.000004521604 -550.211757509916 -0.000000038559 -550.211757506277 0.000000003638 -550.211757511762 -0.000000005484 -550.211757511831 -0.000000000069 -550.211757511856 -0.000000000025 -550.211757511859 -0.000000000003 -550.211757512 14 5.483153068322e+02 -1.965640686877e+03 5.368484763744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013023. IVT= 34104 IEndB= 34104 NGot= 939524096 MDV= 936401138 LenX= 936401138 LenY= 936395797 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.76489945e-05 -4.55819231e-05 -5.52598281e-02 1 2 3 4 5 6 7 9 9 9 9 8 6 6 0.006652378 0.010095983 0.005794808 0.006651358 -0.010096014 0.005794586 -0.006673362 -0.010114297 0.005785864 -0.006650027 0.010088329 0.005795242 0.000020595 0.000001219 0.045075863 -0.019828705 0.000005750 -0.034106403 0.019827763 0.000019030 -0.034139959 0.045075863 0.016713748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -550.215604433311 -550.217217367000 -0.001612933689 -550.217166585352 0.000050781648 -550.217239724147 -0.000073138795 -550.217239938720 -0.000000214573 -550.217241283051 -0.000001344331 -550.217225281969 0.000016001082 -550.217225320898 -0.000000038929 -550.217225317697 0.000000003201 -550.217225321798 -0.000000004102 -550.217225322032 -0.000000000234 -550.217225322039 -0.000000000007 -550.217225322 12 5.481131345672e+02 -1.959281720577e+03 5.338210201830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013023. IVT= 34104 IEndB= 34104 NGot= 939524096 MDV= 936401138 LenX= 936401138 LenY= 936395797 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.00000 0.00000 0.00707 -0.00012 -0.00039 -0.00020 -0.00032 0.00064 -0.00089 -0.00675 0.00596 -0.01422 0.00000 0.00000 -0.01365 -0.03215 0.09507 0.01334 0.00000 0.00000 -0.03152 0.00836 0.13038 0.09121 0.00000 0.00000 0.00000 -0.01416 0.00000 0.00000 0.00296 -0.00002 -0.21156 -0.03135 0.02150 -0.20306 -0.00001 1.90546 0.43325 -1.11523 0.00015 1.20480 -0.09449 -0.00002 0.68704 0.00001 0.27546 0.99352 0.27724 -0.00001 -0.20772 0.00000 0.00002 0.00004 1.61121 0.41150 0.00001 0.00005 2.46999 0.79829 -1.45643 -0.76039 -0.18903 0.00000 -0.00001 0.04600 0.05300 0.29977 -0.05506 0.05822 0.00000 0.00000 0.00896 -0.00069 0.00025 -0.00157 0.00093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00607 -0.01019 0.00000 0.00000 0.00000 0.00000 -0.00320 -0.07563 0.00000 0.00000 0.00000 0.00000 -0.00529 -0.04422 0.08323 0.00000 0.05099 0.04316 0.00000 0.31244 -0.00003 0.00000 -0.00001 0.00000 -0.63050 0.00002 -0.00001 0.00013 0.91381 0.00001 0.00000 2.16570 0.00002 -0.30679 0.00000 0.00001 0.00000 -0.18866 0.00001 0.03975 -0.10547 -0.36538 0.00002 0.00000 -1.10930 -0.65189 0.00005 0.00001 0.00000 0.00000 0.00003 0.73400 1.53483 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.07887 0.18164 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00087 -0.00052 -0.00160 -0.00153 -0.00572 0.00000 0.00000 -0.01426 0.01077 0.03420 0.01880 0.00000 0.00000 -0.08194 -0.04192 -0.01671 0.05416 0.00000 0.00000 0.00000 0.06510 0.00000 0.00000 0.01327 0.00001 0.12324 0.26683 0.20979 -0.38169 -0.00001 -0.07049 0.84048 -0.94208 0.00015 -0.13420 1.69210 0.00000 0.21162 0.00000 -0.04077 -0.33168 0.63189 -0.00001 -0.03797 0.00000 0.00001 0.00002 0.27378 -0.55687 0.00000 0.00001 0.20665 2.22235 -0.44658 -0.61055 0.29201 -0.00001 0.00000 0.02574 0.02216 0.06893 -0.07422 -0.00168 0.00000 0.00000 0.00444 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13105 0.86122 1.03492 0.91081 1.31210 1.19633 1.39557 0.42479 0.37600 0.48246 1.13105 0.86122 1.03492 0.91081 1.31210 1.19633 1.39557 0.42479 0.37600 0.48246 1.13105 0.86122 1.03492 0.91082 1.31210 1.19633 1.39557 0.42479 0.37600 0.48246 1.13105 0.86122 1.03492 0.91082 1.31210 1.19633 1.39556 0.42479 0.37601 0.48246 1.13281 0.85875 0.99506 0.92706 1.01187 1.29873 0.99378 0.22480 0.47436 0.24907 1.17460 0.81416 0.80594 0.27745 0.83929 0.71418 0.83221 0.05266 0.06107 0.09478 1.17460 0.81416 0.80594 0.27745 0.83929 0.71419 0.83220 0.05265 0.06107 0.09477 Mulliken charges: 1 1 2 3 4 5 6 7 F F F F O C C -0.125252 -0.125253 -0.125260 -0.125264 -0.166310 0.333669 0.333671 0.00000 8.14133956e-05 -6.99292941e-06 -2.33168987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0000 -0.5927 0.5927 -38.9619 -39.2679 -37.2456 0.0000 -0.0002 0.0000 -0.4701 -0.7761 1.2462 0.0000 -0.0002 0.0000 0.0003 0.0000 -5.4470 0.0002 0.0000 2.5226 0.0005 0.0000 0.1913 0.0000 -333.4806 -176.3514 -90.0175 -0.0004 -0.0047 -0.0007 0.0000 -0.0037 0.0000 -89.4679 -67.0273 -44.2059 0.0000 -0.0016 -0.0002 0 -550.2172253 8.104E-9 0.001865 -0.3494741,-0.5770318,0.9265059,0.0000285,-0.0001299,0.0000025 C01 [X(C2F4O1)] 0.0000814 -0.000007 -0.233169 @ -0.000999061 -0.000805833 0.000340046 -0.000998540 0.000805647 0.000340122 0.000999932 0.000805982 0.000340575 0.001001365 -0.000808240 0.000341280 0.000004832 0.000000022 0.003977284 0.004234080 -0.000000178 -0.002664368 -0.004242607 0.000002602 -0.002674940 116.01441279999999 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(1,2)(3,4,5,6)/rA:7FFFFOCC/rB:;;;;s1s2s5;s3s4s5s6;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000069664 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C2F4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.01441279999999 0 1 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(1,2)(3,4,5,6)/rA:7FFFFOCC/rB:;;;;s1s2s5;s3s4s5s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19698.inp" -scrdir="/scratch/" chk=000069664-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 000069664 1 2 3 4 5 6 7 19 19 19 19 16 12 12 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 1 1 1 1 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.004242 0.001865 0.009577 0.003450 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.484230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 327.1303574853 70 168 70 28 28 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 116.01441279999999 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(1,2)(3,4,5,6)/rA:7FFFFOCC/rB:;;;;s1s2s5;s3s4s5s6;/rC:;;;;;;; 0.000000 2.259987 0.000000 3.748862 2.991056 0.000000 2.991060 3.748861 2.259985 0.000000 2.434544 2.434544 2.434523 2.434527 0.000000 1.387767 1.387768 2.520590 2.520591 1.473033 0.000000 2.520586 2.520581 1.387774 1.387781 1.472991 1.480228 0.000000 C2F4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 116.01441279999999 AuxInfo=1/0/N:6,7,1,2,3,4,5/E:(1,2)(3,4,5,6)/rA:7FFFFOCC/rB:;;;;s1s2s5;s3s4s5s6;/rC:;;;;;;; 3.9198616 2.3505233 1.8039629 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= 903 NPrTT= 4998 LenC2= 866 LenP2D= 3467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.00D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 69 69 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -550.062458068368 -549.983118136236 0.079339932132 -550.190664949416 -0.207546813180 -550.207815131378 -0.017150181962 -550.216916954166 -0.009101822788 -550.217237267840 -0.000320313674 -550.217241290831 -0.000004022990 -550.217225282257 0.000016008574 -550.217225321302 -0.000000039045 -550.217225319306 0.000000001996 -550.217225322070 -0.000000002764 -550.217225322321 -0.000000000251 -550.217225322347 -0.000000000026 -550.217225322346 0.000000000001 -550.217225322 14 5.481131355191e+02 -1.959281759033e+03 5.338210407064e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013135. IVT= 34216 IEndB= 34216 NGot= 939524096 MDV= 936401026 LenX= 936401026 LenY= 936395685 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= 2485 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 939523952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3979653. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 4.90D-15 4.17D-09 XBig12= 2.99D+01 3.08D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.90D-15 4.17D-09 XBig12= 2.18D+01 1.43D+00. 21 vectors produced by pass 2 Test12= 4.90D-15 4.17D-09 XBig12= 1.02D-01 9.52D-02. 21 vectors produced by pass 3 Test12= 4.90D-15 4.17D-09 XBig12= 7.94D-04 7.28D-03. 21 vectors produced by pass 4 Test12= 4.90D-15 4.17D-09 XBig12= 6.51D-07 2.08D-04. 7 vectors produced by pass 5 Test12= 4.90D-15 4.17D-09 XBig12= 1.96D-10 4.99D-06. 3 vectors produced by pass 6 Test12= 4.90D-15 4.17D-09 XBig12= 1.25D-14 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 115 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 26.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 31.006 0.000 26.446 0.000 0.000 21.068 50.770 0.000 46.816 -0.001 0.000 41.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT68S 2017-06-10T18:07:50.000+02:00 -24.35268 -24.35268 -24.35268 -24.35267 -18.88105 -10.18079 -10.18066 -1.23333 -1.21274 -1.16678 -1.16009 -1.08314 -0.70165 -0.64628 -0.58582 -0.58190 -0.53313 -0.52838 -0.49322 -0.44245 -0.43085 -0.41813 -0.41075 -0.40915 -0.39641 -0.39303 -0.34436 -0.33415 -0.03338 -0.02748 -0.01840 -0.00899 0.01386 0.12158 0.14519 0.23717 0.25206 0.25337 0.27272 0.29667 0.33674 0.36721 0.56940 0.60949 0.68593 0.71739 0.73702 0.75911 0.77339 0.86845 0.89622 0.90307 0.91858 0.98435 1.00944 1.02477 1.04810 1.07863 1.51060 1.77790 1.80418 1.85190 1.86341 22.11145 22.36339 41.39307 52.85386 52.87145 52.90744 52.91181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 F F F F O C C -0.125252 -0.125253 -0.125260 -0.125264 -0.166310 0.333669 0.333671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 F F F F O C C -0.125252 -0.125253 -0.125260 -0.125264 -0.166310 0.333669 0.333671 0.00000 8.19031317e-05 -7.12201759e-06 -2.33168887e-01 3.10058543e+01 -9.98064690e-07 2.64461418e+01 8.57843257e-05 -7.64858197e-06 2.10684371e+01 -18.5136 -11.3583 -0.0017 0.0005 0.0005 4.1571 165.3334 192.5293 284.1902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 165.3334 192.5289 284.1902 437.3057 453.0131 458.3444 467.1158 589.7657 678.0683 700.8796 980.1880 1041.0909 1067.6584 1113.2959 1491.1767 18.3015 18.9935 17.9712 16.7504 17.5970 17.2134 16.7180 16.2868 12.3066 17.8926 13.9785 13.4950 13.0854 13.4581 12.2837 0.2948 0.4148 0.8552 1.8873 2.1277 2.1306 2.1492 3.3377 3.3338 5.1786 7.9128 8.6179 8.7882 9.8278 16.0931 4.5307 0.0000 0.1664 6.4948 0.0851 0.0000 5.3985 57.4691 9.7967 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