Gaussian 09 GINC-KIMIK2103 CBGUSER 000136733 EM64L-G09RevD.01 10-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 150.02251919999998 0 1 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6,7,8,9)/rA:9FFFFFFCCC/rB:;;;;;s1s2;s3s4s7;s5s6s7s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-407.inp" -scrdir="/scratch/" chk=000136733.chk nprocshared=8 mem=21GB #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 000136733 1 2 3 4 5 6 7 8 9 19 19 19 19 19 19 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 5 6 7 7 8 7 7 8 8 9 9 8 9 9 1.3756 1.3755 1.3758 1.3756 1.3755 1.3754 1.5006 1.5006 1.5007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 2 8 9 8 9 4 7 9 7 9 6 7 8 7 8 107.966 120.5992 120.6355 120.6177 120.599 107.9861 120.5717 120.5915 120.6421 120.6182 108.0017 120.6114 120.5884 120.6106 120.5863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 1 1 2 2 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 4 3 4 5 6 5 6 5 6 5 6 -0.046 140.0204 -140.0772 -0.0108 -140.103 0.0081 -0.0432 140.0679 140.0847 0.0507 0.025 -140.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 46 100 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 9 9 9 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= 1485 NPrTT= 8190 LenC2= 1417 LenP2D= 5424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.34D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02822 0.04561 0.04561 0.04562 0.05077 0.05078 0.13343 0.15242 0.15243 0.24999 0.25000 0.25000 0.25926 0.30123 0.30128 0.49889 0.49916 0.49924 0.49933 0.49943 0.55736 RFO step: Lambda=-1.65962062D-05 EMin= 2.82161044D-02 1 2 0.00075718 0.00000079 0.00000184 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.63283 2.63283 2.63290 2.63272 2.63279 2.63275 2.93450 2.93436 2.93429 1.94339 2.08116 2.08089 2.08119 2.08077 1.94344 2.08080 2.08067 2.08130 2.08115 1.94334 2.08083 2.08101 2.08109 2.08109 -0.00010 2.48376 -2.48429 -0.00043 -2.48324 0.00012 -0.00019 2.48318 2.48388 0.00020 0.00049 -2.48319 -0.00106 -0.00106 -0.00107 -0.00105 -0.00105 -0.00105 0.00077 0.00076 0.00076 0.00015 -0.00006 -0.00005 -0.00006 -0.00007 0.00015 -0.00005 -0.00005 -0.00007 -0.00007 0.00015 -0.00006 -0.00006 -0.00006 -0.00006 0.00000 0.00010 -0.00009 0.00000 -0.00010 0.00000 0.00000 0.00010 0.00009 0.00000 -0.00001 -0.00010 0.00015 0.00016 0.00015 0.00016 0.00016 0.00016 0.00275 0.00274 0.00274 0.00175 -0.00071 -0.00072 -0.00072 -0.00071 0.00175 -0.00070 -0.00071 -0.00073 -0.00073 0.00174 -0.00071 -0.00072 -0.00071 -0.00071 0.00002 0.00118 -0.00114 0.00001 -0.00114 0.00001 0.00001 0.00116 0.00113 -0.00001 -0.00003 -0.00116 -0.00221 -0.00221 -0.00222 -0.00219 -0.00219 -0.00220 0.00111 0.00108 0.00110 0.00007 -0.00004 -0.00002 -0.00004 -0.00003 0.00009 0.00001 0.00003 -0.00009 -0.00010 0.00008 -0.00002 -0.00002 -0.00007 -0.00003 0.00003 0.00009 0.00001 0.00006 -0.00005 -0.00003 0.00001 0.00003 0.00001 -0.00008 -0.00007 -0.00015 -0.00206 -0.00205 -0.00208 -0.00203 -0.00203 -0.00204 0.00386 0.00383 0.00384 0.00183 -0.00075 -0.00074 -0.00076 -0.00074 0.00184 -0.00069 -0.00068 -0.00082 -0.00082 0.00182 -0.00072 -0.00074 -0.00079 -0.00074 0.00005 0.00126 -0.00114 0.00007 -0.00120 -0.00002 0.00002 0.00119 0.00113 -0.00008 -0.00009 -0.00130 2.63077 2.63078 2.63083 2.63069 2.63076 2.63071 2.93836 2.93819 2.93813 1.94522 2.08042 2.08015 2.08043 2.08003 1.94528 2.08011 2.07999 2.08048 2.08032 1.94516 2.08011 2.08027 2.08030 2.08035 -0.00005 2.48502 -2.48543 -0.00035 -2.48444 0.00010 -0.00017 2.48437 2.48501 0.00012 0.00039 -2.48449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001066 0.000488 0.002195 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.176491e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 5 6 7 7 8 7 7 8 8 9 9 8 9 9 1.3932 1.3932 1.3933 1.3932 1.3932 1.3932 1.5529 1.5528 1.5528 -DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0011|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0008 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 2 8 9 8 9 4 7 9 7 9 6 7 8 7 8 111.3483 119.2419 119.2262 119.2433 119.2195 111.3508 119.2212 119.2135 119.2498 119.2409 111.3451 119.2228 119.2333 119.2376 119.2379 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 2 2 1 1 2 2 3 3 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 3 4 3 4 5 6 5 6 5 6 5 -0.006 142.3091 -142.3395 -0.0244 -142.2794 0.0069 -0.0108 142.2755 142.3158 0.0116 0.0279 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 150.02251919999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6,7,8,9)/rA:9FFFFFFCCC/rB:;;;;;s1s2;s3s4s7;s5s6s7s8;/rC:;;;;;;;;; 0.000000 2.225204 0.000000 2.900557 3.656511 0.000000 3.656687 2.902226 2.225702 0.000000 3.657027 2.901153 3.656557 2.901227 0.000000 2.901906 3.656328 2.900689 3.656195 2.225602 0.000000 1.375612 1.375485 2.498917 2.499617 2.499169 2.499078 0.000000 2.499113 2.499233 1.375783 1.375579 2.498977 2.498870 1.500585 0.000000 2.499538 2.498977 2.499232 2.499389 1.375530 1.375435 1.500557 1.500664 0.000000 1.6067356 1.6063595 1.4570118 -24.34941 -10.14078 -10.14061 -10.14057 -1.23578 -1.21426 -1.21417 -1.17069 -1.15939 -1.15932 -0.91382 -0.63959 -0.63958 -0.59393 -0.58930 -0.54201 -0.54197 -0.53150 -0.53145 -0.44681 -0.44014 -0.44010 -0.43141 -0.41589 -0.41585 -0.40849 -0.40263 -0.38964 -0.38960 -0.32583 -0.32577 -0.12166 -0.02140 0.03144 0.03146 0.04726 0.12411 0.12416 0.12522 0.12535 0.23254 0.26464 0.26469 0.26476 0.31512 0.31515 0.33115 0.33121 0.37150 0.41599 0.70220 0.70221 0.72176 0.72184 0.73683 0.75683 0.84706 0.84712 0.86483 0.93559 0.93567 0.96067 0.96072 0.99755 1.03356 1.03364 1.04828 1.04836 1.09147 1.12270 1.72090 1.86696 1.88451 1.88469 1.88898 1.88928 22.15356 22.38252 22.38255 52.82729 52.90414 52.91974 52.91988 52.92019 52.92025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.34950 -24.34948 -24.34948 -24.34948 -24.34946 -24.34941 -10.14078 -10.14061 -10.14057 -1.23578 -1.21426 -1.21417 -1.17069 -1.15939 -1.15932 -0.91382 -0.63959 -0.63958 -0.59393 -0.58930 -0.54201 -0.54197 -0.53150 -0.53145 -0.44681 -0.44014 -0.44010 -0.43141 -0.41589 -0.41585 -0.40849 -0.40263 -0.38964 -0.38960 -0.32583 -0.32577 -0.12166 -0.02140 0.03144 0.03146 0.04726 0.12411 0.12416 0.12522 0.12535 0.23254 0.26464 0.26469 0.26476 0.31512 0.31515 0.33115 0.33121 0.37150 0.41599 0.70220 0.70221 0.72176 0.72184 0.73683 0.75683 0.84706 0.84712 0.86483 0.93559 0.93567 0.96067 0.96072 0.99755 1.03356 1.03364 1.04828 1.04836 1.09147 1.12270 1.72090 1.86696 1.88451 1.88469 1.88898 1.88928 22.15356 22.38252 22.38255 52.82729 52.90414 52.91974 52.91988 52.92019 52.92025 -0.01239 -0.00893 -0.00695 -0.04846 0.57725 0.00692 0.00000 0.00001 0.00000 -0.05145 0.06460 0.04269 0.05787 -0.05849 0.06014 0.02476 -0.02726 -0.02562 0.02204 0.02204 -0.00523 -0.00868 -0.01623 -0.01682 0.00000 0.00044 -0.00026 -0.00157 -0.00055 0.00044 0.00131 0.00000 -0.00037 -0.00050 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0.37674 1.13103 0.86124 1.03294 0.91154 1.37004 1.33049 1.21170 0.46083 0.44110 0.37622 1.17444 0.81406 0.78907 0.28698 0.78907 1.00024 0.68681 0.05094 0.10544 0.04870 1.17444 0.81406 0.78904 0.28702 0.97190 0.81739 0.68674 0.09814 0.05828 0.04864 1.17444 0.81406 0.78909 0.28680 0.92299 0.86633 0.68685 0.08550 0.07091 0.04857 0.0002 -0.0021 -0.0015 0.0026 -48.9153 -48.9119 -50.7612 0.0006 -0.0017 -0.0048 0.6141 0.6176 -1.2318 0.0006 -0.0017 -0.0048 -4.5702 -1.8931 -0.0021 4.5665 1.8848 0.0009 0.0002 -0.0017 -0.0014 -0.0088 -323.9092 -323.7914 -252.5594 0.0020 -0.0060 0.0030 -0.0115 0.0145 0.0179 -107.9501 -100.7742 -100.7566 -0.0044 -0.0025 0.0009 0 0 0 0 0 0 0 0 0 150.02251919999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6,7,8,9)/rA:9FFFFFFCCC/rB:;;;;;s1s2;s3s4s7;s5s6s7s8;/rC:;;;;;;;;; 0.000000 2.301187 0.000000 2.913632 3.712991 0.000000 3.713038 2.914222 2.301206 0.000000 3.712473 2.913088 3.712612 2.913701 0.000000 2.913533 3.712515 2.913250 3.712648 2.301089 0.000000 1.393232 1.393235 2.542644 2.542934 2.542551 2.542722 0.000000 2.542880 2.542900 1.393272 1.393177 2.542655 2.542694 1.552869 0.000000 2.542612 2.542526 2.542447 2.542722 1.393213 1.393189 1.552795 1.552758 0.000000 1.5473686 1.5469726 1.4378375 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= 89 89 89 89 89 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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= 1485 NPrTT= 8190 LenC2= 1417 LenP2D= 5394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 6.15D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -712.503955459128 -712.470274356619 0.033681102509 -712.605075762398 -0.134801405778 -712.608358398076 -0.003282635678 -712.608450382200 -0.000091984124 -712.608452497578 -0.000002115378 -712.608445807016 0.000006690562 -712.608445817693 -0.000000010677 -712.608445873247 -0.000000055554 -712.608445883237 -0.000000009991 -712.608445883597 -0.000000000359 -712.608445883630 -0.000000000033 -712.608445883633 -0.000000000003 -712.608445884 13 7.102744830287e+02 -2.725001123117e+03 7.854254778496e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341660. IVT= 44128 IEndB= 44128 NGot= 2818572288 MDV= 2810141601 LenX= 2810141601 LenY= 2810133060 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.01327088e-05 -8.40728310e-04 -5.81482838e-04 1 2 3 4 5 6 7 8 9 9 9 9 9 9 9 6 6 6 0.003444239 -0.000484834 0.017639985 0.003497610 -0.000508512 -0.017722968 -0.001324517 0.003194756 0.017506586 -0.001335716 0.003199801 -0.017586526 -0.002132455 -0.002858952 -0.017608198 -0.002159375 -0.002860812 0.017664363 0.035952414 -0.004633076 -0.000024203 -0.013886489 0.033462844 0.000047835 -0.022055711 -0.028511215 0.000083125 0.035952414 0.014736262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.615014588506 -712.615147590643 -0.000133002137 -712.615211299547 -0.000063708904 -712.615257298912 -0.000045999365 -712.615257931372 -0.000000632460 -712.615257936668 -0.000000005296 -712.615257936656 0.000000000013 -712.615257936686 -0.000000000030 -712.615257937 8 7.098071082480e+02 -2.707791340915e+03 7.772209806202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341660. IVT= 44128 IEndB= 44128 NGot= 2818572288 MDV= 2810141601 LenX= 2810141601 LenY= 2810133060 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.350668 -24.350645 -24.350643 -24.350631 -24.350620 -24.350612 -10.143619 -10.143529 -10.143497 -1.222151 -1.203023 -1.203009 -1.166719 -1.156674 -1.156656 -0.882308 -0.635495 -0.635469 -0.586227 -0.580957 -0.530937 -0.530924 -0.530068 -0.530049 -0.442814 -0.435806 -0.435787 -0.425139 -0.415325 -0.415323 -0.411611 -0.402216 -0.392209 -0.392187 -0.322416 -0.322377 -0.111781 -0.037631 -0.001395 -0.001277 0.020962 0.110382 0.110432 0.115088 0.115116 0.232590 0.236174 0.236231 0.269001 0.306337 0.306352 0.328906 0.328923 0.368739 0.423656 0.699117 0.699146 0.719013 0.719098 0.734734 0.755885 0.850497 0.850502 0.856363 0.929586 0.929685 0.950441 0.950509 0.977571 1.031641 1.031727 1.034843 1.034931 1.077556 1.138657 1.717465 1.853723 1.874564 1.874735 1.876814 1.877058 22.170635 22.363691 22.363734 52.825713 52.894597 52.912094 52.912174 52.913030 52.913143 37.167269 37.167196 37.167354 37.167308 37.167307 37.167386 15.963420 15.959748 15.959738 3.291771 3.556026 3.556069 3.767824 3.924469 3.924519 2.041846 2.858050 2.858032 2.736457 2.665308 2.108793 2.108793 3.055879 3.055893 2.991706 3.111931 3.112022 3.103154 3.215456 3.215356 3.279172 3.383631 3.505564 3.505650 3.041723 3.041733 3.195944 3.163367 4.115660 4.116058 2.772927 1.759977 1.760081 3.432263 3.432303 2.076421 2.611330 2.611563 1.981004 1.662071 1.662226 1.904212 1.904013 1.302550 2.817324 3.023574 3.023414 3.326697 3.326748 3.222934 3.063648 2.905854 2.905842 3.517912 3.540148 3.540266 3.301624 3.301656 3.331561 3.444816 3.445129 3.329283 3.329443 3.477854 3.616889 6.030175 6.464027 6.302861 6.303004 6.439773 6.440056 57.424604 57.375095 57.375101 135.452394 135.431513 135.440070 135.440062 135.433797 135.433779 7.098071082480D+02 PT106.700S 2017-07-10T16:28:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F F F F F C C C -0.127154 -0.127130 -0.127315 -0.127153 -0.127163 -0.127134 0.254244 0.254350 0.254454 0.00000 -24.35061 -10.14362 -10.14353 -10.14350 -1.22215 -1.20302 -1.20301 -1.16672 -1.15667 -1.15666 -0.88231 -0.63549 -0.63547 -0.58623 -0.58096 -0.53094 -0.53092 -0.53007 -0.53005 -0.44281 -0.43581 -0.43579 -0.42514 -0.41533 -0.41532 -0.41161 -0.40222 -0.39221 -0.39219 -0.32242 -0.32238 -0.11178 -0.03763 -0.00139 -0.00128 0.02096 0.11038 0.11043 0.11509 0.11512 0.23259 0.23617 0.23623 0.26900 0.30634 0.30635 0.32891 0.32892 0.36874 0.42366 0.69912 0.69915 0.71901 0.71910 0.73473 0.75589 0.85050 0.85050 0.85636 0.92959 0.92968 0.95044 0.95051 0.97757 1.03164 1.03173 1.03484 1.03493 1.07756 1.13866 1.71746 1.85372 1.87456 1.87473 1.87681 1.87706 22.17063 22.36369 22.36373 52.82571 52.89460 52.91209 52.91217 52.91303 52.91314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.35067 -24.35064 -24.35064 -24.35063 -24.35062 -24.35061 -10.14362 -10.14353 -10.14350 -1.22215 -1.20302 -1.20301 -1.16672 -1.15667 -1.15666 -0.88231 -0.63549 -0.63547 -0.58623 -0.58096 -0.53094 -0.53092 -0.53007 -0.53005 -0.44281 -0.43581 -0.43579 -0.42514 -0.41533 -0.41532 -0.41161 -0.40222 -0.39221 -0.39219 -0.32242 -0.32238 -0.11178 -0.03763 -0.00139 -0.00128 0.02096 0.11038 0.11043 0.11509 0.11512 0.23259 0.23617 0.23623 0.26900 0.30634 0.30635 0.32891 0.32892 0.36874 0.42366 0.69912 0.69915 0.71901 0.71910 0.73473 0.75589 0.85050 0.85050 0.85636 0.92959 0.92968 0.95044 0.95051 0.97757 1.03164 1.03173 1.03484 1.03493 1.07756 1.13866 1.71746 1.85372 1.87456 1.87473 1.87681 1.87706 22.17063 22.36369 22.36373 52.82571 52.89460 52.91209 52.91217 52.91303 52.91314 -0.01803 -0.15580 0.55686 0.02667 0.01368 0.01772 0.00000 -0.00001 0.00000 -0.05226 0.05009 0.06002 -0.05804 0.05972 -0.05882 0.02458 -0.03120 -0.02001 0.02058 0.02122 0.00813 -0.00003 -0.01775 -0.01482 0.00000 -0.00036 0.00030 -0.00156 0.00038 -0.00052 0.00100 0.00000 -0.00013 -0.00010 -0.00255 -0.00206 0.01722 0.02245 -0.02355 -0.01783 -0.00013 -0.01474 0.00067 0.03034 -0.00373 0.00365 -0.00343 0.00131 0.01047 0.01013 0.00010 -0.01152 -0.00774 -0.00001 -0.00759 0.01796 -0.01001 0.01327 -0.01457 0.01624 0.00989 -0.00026 0.00011 0.00000 -0.00207 -0.00161 -0.00465 -0.00445 -0.00391 0.00238 -0.00132 -0.00304 -0.00270 -0.00003 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F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13105 0.86122 1.03394 0.91485 1.29063 1.42283 1.18857 0.42423 0.48998 0.37600 1.13105 0.86122 1.03393 0.91485 1.29113 1.42273 1.18818 0.42452 0.48993 0.37578 1.13105 0.86122 1.03393 0.91486 1.40516 1.30837 1.18851 0.48121 0.43306 0.37598 1.13105 0.86122 1.03394 0.91484 1.40494 1.30890 1.18822 0.48107 0.43332 0.37577 1.13105 0.86122 1.03392 0.91486 1.37447 1.33881 1.18880 0.46592 0.44819 0.37612 1.13105 0.86122 1.03393 0.91486 1.37470 1.33939 1.18799 0.46604 0.44850 0.37565 1.17459 0.81403 0.78759 0.33533 0.77087 0.97407 0.67175 0.05130 0.10985 0.04403 1.17459 0.81403 0.78761 0.33532 0.94671 0.79819 0.67177 0.10198 0.05917 0.04399 1.17459 0.81403 0.78763 0.33514 0.89982 0.84519 0.67177 0.08843 0.07268 0.04395 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F F F F F C C C -0.133315 -0.133324 -0.133362 -0.133274 -0.133365 -0.133331 0.266581 0.266633 0.266758 0.00000 1.17847095e-04 5.04504792e-04 -1.90721780e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.0013 -0.0005 0.0014 -48.8714 -48.8719 -51.1074 0.0009 -0.0014 -0.0038 0.7455 0.7450 -1.4905 0.0009 -0.0014 -0.0038 -4.4167 -1.8247 -0.0006 4.4149 1.8238 0.0009 -0.0006 -0.0004 -0.0009 -0.0067 -329.0833 -329.0805 -267.1383 0.0349 0.0151 0.0337 0.0084 0.0384 0.0417 -109.6948 -104.4939 -104.4931 0.0028 0.0047 0.0113 0 -712.6152579 9.53E-9 0.001043 0.5542341,0.553911,-1.1081451,0.0007045,-0.0010188,-0.0028539 C01 [X(C3F6)] 0.0001178 0.0005045 -0.0001907 @ -0.000707728 0.000088190 -0.000796300 -0.000706318 0.000090012 0.000794771 0.000277423 -0.000655222 -0.000805455 0.000279601 -0.000659088 0.000779009 0.000424619 0.000565394 0.000788247 0.000430331 0.000565925 -0.000788450 0.002719562 -0.000368151 -0.000003486 -0.001054131 0.002539301 0.000044485 -0.001663359 -0.002166360 -0.000012821 150.02251919999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6,7,8,9)/rA:9FFFFFFCCC/rB:;;;;;s1s2;s3s4s7;s5s6s7s8;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000136733 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3F6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.02251919999998 0 1 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6,7,8,9)/rA:9FFFFFFCCC/rB:;;;;;s1s2;s3s4s7;s5s6s7s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8520.inp" -scrdir="/scratch/" chk=000136733-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 000136733 1 2 3 4 5 6 7 8 9 19 19 19 19 19 19 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002695 0.001043 0.002284 0.001226 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.577010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 508.1480191483 90 216 90 36 36 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 150.02251919999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6,7,8,9)/rA:9FFFFFFCCC/rB:;;;;;s1s2;s3s4s7;s5s6s7s8;/rC:;;;;;;;;; 0.000000 2.301187 0.000000 2.913632 3.712991 0.000000 3.713038 2.914221 2.301206 0.000000 3.712473 2.913087 3.712612 2.913701 0.000000 2.913533 3.712514 2.913251 3.712647 2.301088 0.000000 1.393233 1.393235 2.542644 2.542933 2.542551 2.542722 0.000000 2.542880 2.542900 1.393272 1.393177 2.542655 2.542694 1.552869 0.000000 2.542612 2.542526 2.542447 2.542722 1.393213 1.393188 1.552796 1.552759 0.000000 C3F6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 150.02251919999998 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6,7,8,9)/rA:9FFFFFFCCC/rB:;;;;;s1s2;s3s4s7;s5s6s7s8;/rC:;;;;;;;;; 1.5473686 1.5469729 1.4378375 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= 1485 NPrTT= 8190 LenC2= 1417 LenP2D= 5394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 6.15D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -712.498645043640 -712.446096399385 0.052548644255 -712.609281348959 -0.163184949575 -712.615010182706 -0.005728833747 -712.615212765038 -0.000202582331 -712.615216501752 -0.000003736714 -712.615256965050 -0.000040463297 -712.615256994792 -0.000000029742 -712.615257034521 -0.000000039729 -712.615257050894 -0.000000016373 -712.615257051279 -0.000000000385 -712.615257051331 -0.000000000052 -712.615257051331 0.000000000000 -712.615257051 13 7.098071126767e+02 -2.707791398779e+03 7.772210099031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341624. IVT= 44092 IEndB= 44092 NGot= 402653184 MDV= 394222533 LenX= 394222533 LenY= 394213992 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= 4095 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9305421. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 6.48D-15 3.33D-09 XBig12= 3.88D+01 2.87D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.48D-15 3.33D-09 XBig12= 1.48D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 6.48D-15 3.33D-09 XBig12= 7.99D-02 9.16D-02. 27 vectors produced by pass 3 Test12= 6.48D-15 3.33D-09 XBig12= 3.44D-04 6.08D-03. 27 vectors produced by pass 4 Test12= 6.48D-15 3.33D-09 XBig12= 6.44D-08 6.79D-05. 11 vectors produced by pass 5 Test12= 6.48D-15 3.33D-09 XBig12= 9.30D-12 5.99D-07. 3 vectors produced by pass 6 Test12= 6.48D-15 3.33D-09 XBig12= 4.53D-15 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.41D-15 Solved reduced A of dimension 149 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 33.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 32.306 0.001 32.294 0.002 -0.001 37.005 51.426 0.000 51.404 0.008 -0.003 70.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT123.100S 2017-07-10T16:28:46.000+02:00 -24.35067 -24.35064 -24.35063 -24.35063 -24.35063 -24.35062 -10.14362 -10.14353 -10.14350 -1.22215 -1.20302 -1.20301 -1.16672 -1.15667 -1.15666 -0.88231 -0.63549 -0.63547 -0.58623 -0.58096 -0.53094 -0.53092 -0.53007 -0.53005 -0.44281 -0.43580 -0.43579 -0.42514 -0.41533 -0.41532 -0.41161 -0.40222 -0.39221 -0.39219 -0.32242 -0.32238 -0.11178 -0.03763 -0.00139 -0.00128 0.02096 0.11039 0.11043 0.11509 0.11511 0.23259 0.23619 0.23622 0.26900 0.30634 0.30635 0.32889 0.32894 0.36874 0.42366 0.69912 0.69914 0.71900 0.71911 0.73473 0.75589 0.85049 0.85051 0.85636 0.92959 0.92968 0.95044 0.95051 0.97757 1.03166 1.03171 1.03484 1.03493 1.07756 1.13866 1.71746 1.85372 1.87457 1.87473 1.87682 1.87705 22.17064 22.36369 22.36373 52.82571 52.89460 52.91210 52.91217 52.91303 52.91315 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F F F F F C C C -0.133345 -0.133353 -0.133360 -0.133271 -0.133337 -0.133304 0.266731 0.266623 0.266616 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F F F F F F C C C -0.133345 -0.133353 -0.133360 -0.133271 -0.133337 -0.133304 0.266731 0.266623 0.266616 0.00000 3.24385458e-04 -3.31628290e-04 -1.92423708e-04 3.23062722e+01 1.17213756e-03 3.22938703e+01 2.20136419e-03 -9.18854752e-04 3.70052166e+01 -3.3946 -0.0013 -0.0012 -0.0008 8.8977 13.5982 131.8148 132.9737 182.3365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 131.8112 132.9731 182.3358 219.1425 230.7529 231.0728 324.4166 454.5651 454.6009 477.5623 477.7255 649.0633 738.4669 812.0858 812.3743 1109.1524 1109.4718 1125.1556 1136.8522 1137.1689 1419.3830 18.9588 18.9586 18.1059 18.9984 18.4008 18.4017 18.8758 17.3665 17.3676 16.8702 16.8727 18.2877 12.3753 13.8002 13.7973 13.0008 13.0006 13.6292 12.7417 12.7409 12.3539 0.1941 0.1975 0.3547 0.5376 0.5773 0.5789 1.1705 2.1142 2.1147 2.2669 2.2688 4.5393 3.9762 5.3622 5.3648 9.4233 9.4286 10.1659 9.7026 9.7073 14.6641 0.0000 0.0003 8.6279 0.0000 1.0158 1.0124 0.0000 0.0000 0.0000 17.1096 17.0221 0.0000 0.0033 130.0186 130.1431 0.0850 0.0075 449.5557 65.3434 65.2569 0.0000 9 9 9 9 9 9 6 6 6 -0.36 0.28 -0.06 0.36 -0.28 -0.06 0.30 0.30 -0.09 -0.30 -0.30 -0.09 0.01 0.28 0.15 -0.01 -0.28 0.15 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.06 0.08 0.31 0.14 -0.08 -0.31 0.14 0.10 -0.34 -0.12 -0.10 0.34 -0.12 0.48 0.04 -0.01 -0.48 -0.04 -0.01 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 -0.30 -0.23 -0.06 0.30 0.23 -0.06 0.35 -0.15 -0.07 -0.35 0.15 -0.07 0.05 -0.37 -0.07 -0.05 0.37 -0.07 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 0.21 0.25 -0.33 0.00 -0.25 0.33 0.00 0.16 0.37 0.00 -0.16 -0.37 0.00 0.41 0.05 0.00 -0.41 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.14 0.04 0.37 -0.14 -0.04 -0.27 -0.31 0.02 -0.27 -0.31 -0.02 -0.10 0.33 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