Gaussian 09 GINC-KIMIK2033 CBGUSER 000138112 EM64L-G09RevD.01 11-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 48.0428 0 1 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,2.3,3.3,4.3/rA:8C3C3C3C3HHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15045.inp" -scrdir="/scratch/" chk=000138112.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 000138112 1 2 3 4 5 6 7 8 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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 1 1 1 2 2 3 4 4 2 3 4 3 5 6 7 8 1.3778 1.378 1.3117 1.3233 1.0541 1.054 1.0843 1.0843 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 2 3 1 3 1 2 1 1 7 1 1 2 2 3 3 4 4 4 4 4 5 5 6 6 7 8 8 151.292 151.3109 153.749 144.9417 153.7453 144.9612 120.9601 120.9529 118.087 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 4 4 2 2 3 3 1 5 1 1 1 1 1 1 2 2 2 3 4 4 4 4 3 3 5 6 7 8 7 8 5 6 0.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 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 35 100 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 8 8 8 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= 528 NPrTT= 2724 LenC2= 527 LenP2D= 2270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 3.73D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02541 0.02876 0.03227 0.03257 0.03257 0.08463 0.16000 0.16000 0.16154 0.25000 0.35471 0.35480 0.38438 0.39323 0.43002 0.43615 0.56553 0.67018 RFO step: Lambda=-5.86946582D-06. 1 2 3 0.00312229 0.00001061 0.00000000 0.00001079 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 D7 D8 2.80315 2.80318 2.55081 2.56450 2.05493 2.05493 2.06726 2.06726 2.66645 2.66653 2.61641 2.57108 2.61638 2.57112 2.11125 2.11123 2.06070 0.00000 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00047 -0.00048 -0.00036 -0.00068 -0.00028 -0.00028 -0.00004 -0.00004 0.00005 0.00005 -0.00060 0.00055 -0.00060 0.00055 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00215 0.00214 -0.00104 -0.00078 -0.00065 -0.00065 -0.00036 -0.00036 0.00056 0.00054 -0.00408 0.00353 -0.00407 0.00351 -0.00036 -0.00036 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00204 -0.00204 0.00011 -0.00074 -0.00023 -0.00023 0.00018 0.00018 -0.00022 -0.00023 -0.00233 0.00256 -0.00233 0.00255 0.00033 0.00033 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00009 -0.00092 -0.00153 -0.00088 -0.00088 -0.00018 -0.00018 0.00034 0.00031 -0.00641 0.00609 -0.00640 0.00606 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.80327 2.80327 2.54989 2.56298 2.05405 2.05405 2.06708 2.06708 2.66680 2.66683 2.61000 2.57717 2.60998 2.57718 2.11121 2.11121 2.06076 0.00000 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000678 0.000317 0.008409 0.003121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.054636e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 2 3 4 4 2 3 4 3 5 6 7 8 1.4834 1.4834 1.3498 1.3571 1.0874 1.0874 1.0939 1.0939 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 2 3 1 3 1 2 1 1 7 1 1 2 2 3 3 4 4 4 4 4 5 5 6 6 7 8 8 152.7765 152.7807 149.909 147.3119 149.9075 147.3144 120.9659 120.9647 118.0694 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 4 4 2 2 3 3 1 1 1 1 1 1 1 2 2 3 4 4 4 4 3 5 6 7 8 7 8 5 0.0 0.0 180.0 0.0 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,2.3,3.3,4.3/rA:8C3C3C3C3HHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;/rC:;;;;;;;; 0.000000 1.377755 0.000000 1.377962 1.323300 0.000000 1.311700 2.605549 2.605859 0.000000 2.369422 1.054057 2.268411 3.477429 0.000000 2.369559 2.268486 1.054008 3.477749 3.049100 0.000000 2.087956 3.465063 3.089970 1.084283 4.426092 3.731364 0.000000 2.087911 3.089455 3.465237 1.084317 3.730737 4.426286 1.859700 0.000000 29.8433524 7.6509179 6.0897049 -0.64003 -0.53786 -0.51966 -0.41836 -0.37954 -0.36533 -0.32485 -0.27989 -0.17203 -0.06228 0.04046 0.08955 0.10055 0.11908 0.14308 0.18087 0.18758 0.24509 0.25550 0.27370 0.27912 0.31766 0.34482 0.34708 0.35038 0.37229 0.43354 0.49963 0.50549 0.57529 0.69585 0.79274 0.90459 0.90552 0.94578 1.17001 1.18208 1.21619 1.30384 22.23363 22.57702 22.65272 22.72872 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 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 -9.94101 -9.94028 -9.92457 -9.85334 -0.88044 -0.64003 -0.53786 -0.51966 -0.41836 -0.37954 -0.36533 -0.32485 -0.27989 -0.17203 -0.06228 0.04046 0.08955 0.10055 0.11908 0.14308 0.18087 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0.17782 0.00000 0.00000 0.00000 -0.00829 -0.05737 0.08141 -0.05654 0.05254 0.03999 0.10104 0.00000 0.03699 -0.07830 0.07490 0.00000 0.00000 0.13566 0.02824 0.00000 0.05248 0.13570 -0.06827 0.08127 -0.01368 0.19576 -0.06209 -0.31440 -1.00376 -0.11632 -0.82667 -0.76383 0.02559 0.00762 -0.00853 0.00553 0.00118 0.00206 0.00032 0.00168 -0.01412 0.03275 -0.01379 0.03104 -0.07854 -0.04322 0.00000 -0.05696 0.17252 0.00000 0.00000 0.00000 -0.08542 -0.21835 -0.02952 -0.77345 1.03796 0.63432 1.47887 0.00000 0.94376 -0.59084 0.35127 0.00000 0.00000 0.89937 0.29418 0.00000 1.48146 0.24069 -3.08823 0.58234 -0.29151 -0.48724 -0.84831 0.96086 1.50183 0.13829 2.31888 2.73599 -0.07640 -0.01849 0.11265 -0.04935 -0.00034 0.00015 -0.00030 -0.00027 0.00602 0.09985 -0.01393 0.04448 -0.16321 0.16613 0.00000 -0.07312 -0.17787 0.00000 0.00000 0.00000 -0.00823 0.05738 -0.08152 -0.05644 0.05250 0.03995 -0.10108 0.00000 -0.03743 -0.07805 -0.07469 0.00000 0.00000 0.13590 0.02812 0.00000 -0.05009 0.13642 0.06836 -0.08116 -0.01378 0.19592 0.06184 -0.31442 -1.00436 -0.11564 0.82646 0.76329 0.02558 0.00762 0.00850 0.00554 0.00118 -0.00206 0.00032 0.00168 -0.01414 0.03271 0.01383 0.03106 -0.07859 0.04334 0.00000 -0.05674 -0.17258 0.00000 0.00000 0.00000 -0.08526 0.21837 0.02786 -0.77378 1.03762 0.63434 -1.47882 0.00000 -0.94699 -0.58390 -0.34988 0.00000 0.00000 0.90304 0.29410 0.00000 -1.47672 0.26228 3.08789 -0.58186 -0.29125 -0.48662 0.84893 0.96162 1.50318 0.13727 -2.31839 -2.73495 -0.07627 -0.01857 -0.11254 -0.04956 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.17428 0.81415 0.76753 0.22350 0.93285 0.91274 0.81316 -0.04158 -0.10157 0.21889 1.17432 0.81412 0.76659 0.47892 0.97567 0.95498 0.71289 0.13827 0.11470 0.17130 1.17432 0.81412 0.76658 0.47894 0.97557 0.95501 0.71289 0.13831 0.11469 0.17134 1.17421 0.81444 0.72819 0.51814 0.89937 0.92676 0.87167 0.12704 0.31589 0.32784 0.51522 0.19840 0.51523 0.19835 0.51540 0.26046 0.51538 0.26051 2.1606 0.0005 0.0000 2.1606 -22.4812 -20.0640 -26.1971 -0.0006 0.0000 0.0000 0.4329 2.8501 -3.2830 -0.0006 0.0000 0.0000 6.8870 0.0031 0.0000 5.5083 -0.0018 0.0000 3.8114 0.0008 0.0000 0.0000 -215.0043 -64.8529 -29.1614 -0.0042 0.0000 0.0003 0.0000 0.0000 0.0000 -34.8759 -47.9925 -17.8536 0.0000 0.0000 -0.0003 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,2.3,3.3,4.3/rA:8C3C3C3C3HHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;/rC:;;;;;;;; 0.000000 1.483364 0.000000 1.483378 1.357077 0.000000 1.349831 2.753798 2.753835 0.000000 2.484789 1.087424 2.346944 3.625266 0.000000 2.484793 2.346959 1.087424 3.625308 3.187505 0.000000 2.130331 3.613534 3.242213 1.093946 4.582017 3.874964 0.000000 2.130319 3.242126 3.613537 1.093947 3.874860 4.582030 1.876073 0.000000 28.1651793 6.8537995 5.5123964 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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= 528 NPrTT= 2724 LenC2= 527 LenP2D= 2244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 4.47D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -154.338171389106 -154.378193298532 -0.040021909426 -154.436980321740 -0.058787023207 -154.442145332305 -0.005165010565 -154.443979412742 -0.001834080438 -154.444089555600 -0.000110142857 -154.444089666743 -0.000000111144 -154.444089945554 -0.000000278811 -154.444124847684 -0.000034902130 -154.444124857647 -0.000000009963 -154.444124856938 0.000000000709 -154.444124859536 -0.000000002598 -154.444124859622 -0.000000000086 -154.444124859625 -0.000000000003 -154.444124859625 -0.000000000001 -154.444124860 15 1.542403256334e+02 -5.549000100524e+02 1.479254410079e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 939524096 MDV= 938805967 LenX= 938805967 LenY= 938803222 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50057048e-01 1.83098791e-04 -1.48236895e-15 1 2 3 4 5 6 7 8 6 6 6 6 1 1 1 1 -0.091369889 -0.000086256 0.000000000 0.061936367 0.048138345 0.000000000 0.061743939 -0.048020661 0.000000000 -0.043164390 0.000007041 0.000000000 0.009835146 0.021108026 0.000000000 0.009873161 -0.021127662 0.000000000 -0.004431892 -0.004642597 0.000000000 -0.004422443 0.004623763 0.000000000 0.091369889 0.031392415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -154.463397423300 -154.463410805217 -0.000013381917 -154.463407017017 0.000003788200 -154.463412906107 -0.000005889089 -154.463412990159 -0.000000084052 -154.463412991681 -0.000000001522 -154.463412991756 -0.000000000075 -154.463412991767 -0.000000000011 -154.463412991772 -0.000000000004 -154.463412991772 -0.000000000001 -154.463412992 10 1.536052186237e+02 -5.458977419642e+02 1.438510394839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 939524096 MDV= 938805967 LenX= 938805967 LenY= 938803222 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= 1176 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 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 -9.948917 -9.948397 -9.937430 -9.871625 -0.830314 -0.638636 -0.528553 -0.506121 -0.422257 -0.373168 -0.339144 -0.329647 -0.267593 -0.180650 -0.063850 0.020608 0.080076 0.081025 0.102892 0.128106 0.166953 0.183269 0.231865 0.261567 0.262587 0.266902 0.300440 0.319822 0.343274 0.343814 0.384486 0.426484 0.466067 0.487104 0.569497 0.648695 0.704458 0.891616 0.895091 0.918129 1.123581 1.167107 1.197291 1.270356 22.242375 22.521801 22.622835 22.684388 15.955447 15.956936 15.958705 15.957861 1.661298 1.590169 1.324692 1.213350 1.299397 0.991258 1.034738 1.389292 1.308219 1.161248 1.310107 1.414379 1.355558 1.200402 1.174656 1.210425 1.186652 0.586944 1.092215 1.241714 1.355402 1.174845 1.552827 1.524891 1.367697 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-0.01169 0.07711 -0.07553 0.00000 -0.03544 0.05487 0.05071 -0.11264 0.00000 0.00000 0.09708 0.00000 -0.08186 0.14998 0.06618 0.08783 -0.03749 0.24696 0.03703 -0.25847 0.42798 -0.91266 0.84173 0.73205 0.02565 0.00599 0.00650 0.00499 0.00116 0.00191 0.00040 0.00168 -0.01166 0.03358 0.00572 0.03461 -0.07598 0.08306 0.00000 0.05327 -0.16085 0.00000 0.00000 0.00000 -0.25305 -0.04478 0.02986 -0.75942 -0.29976 1.25652 -1.10580 0.00000 -0.15141 1.35955 -0.07719 -0.76725 0.00000 0.00000 0.48847 0.00000 -1.61502 0.30193 2.42452 1.24236 -0.15669 -0.64924 0.84058 0.87589 -0.66298 1.33737 -2.27115 -2.55549 -0.07780 -0.01398 -0.10085 -0.04813 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.17447 0.81432 0.76311 0.33605 0.89086 0.87314 0.78624 -0.07154 -0.02281 0.23089 1.17448 0.81419 0.76877 0.51846 0.91841 0.93844 0.71004 0.14510 0.09599 0.19207 1.17448 0.81419 0.76877 0.51847 0.91840 0.93845 0.71005 0.14511 0.09599 0.19207 1.17429 0.81447 0.73332 0.54435 0.88262 0.92558 0.85038 0.12125 0.27240 0.32828 0.50190 0.23250 0.50190 0.23250 0.51030 0.26852 0.51030 0.26852 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C C C H H H H 0.225288 -0.275958 -0.275959 -0.646926 0.265595 0.265596 0.221183 0.221181 0.00000 7.18766853e-01 7.24398720e-05 6.39779299e-11 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8269 0.0002 0.0000 1.8269 -22.0134 -20.0881 -26.8328 -0.0002 0.0000 0.0000 0.9647 2.8900 -3.8547 -0.0002 0.0000 0.0000 4.2377 0.0004 0.0000 5.6242 -0.0012 0.0000 3.2069 -0.0002 0.0000 0.0000 -234.6550 -67.3377 -30.5414 -0.0094 0.0000 -0.0030 0.0000 0.0000 0.0000 -37.2571 -52.5333 -19.0078 0.0000 0.0000 -0.0025 0 -154.463413 7.711E-10 4.019E-4 0.7172226,2.1486392,-2.8658618,-0.0001382,0.,0. CS [SG(C4H4)] 0.7187669 0.0000724 0. @ 0.000270983 0.000000895 0.000000000 0.000307765 -0.001166224 0.000000000 0.000297137 0.001166039 0.000000000 0.000348150 -0.000001291 0.000000000 -0.000620050 0.000066887 0.000000000 -0.000618583 -0.000065906 0.000000000 0.000007508 0.000044189 0.000000000 0.000007090 -0.000044589 0.000000000 48.0428 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,2.3,3.3,4.3/rA:8C3C3C3C3HHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000138112 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 13 CS[SG(C4H4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 48.0428 0 1 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,2.3,3.3,4.3/rA:8C3C3C3C3HHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8988.inp" -scrdir="/scratch/" chk=000138112-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 000138112 1 2 3 4 5 6 7 8 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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| 0.001166 0.000402 0.011937 0.004570 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.126661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 93.9780861584 48 112 48 14 14 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,2.3,3.3,4.3/rA:8C3C3C3C3HHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;/rC:;;;;;;;; 0.000000 1.483364 0.000000 1.483377 1.357077 0.000000 1.349831 2.753797 2.753835 0.000000 2.484789 1.087424 2.346944 3.625266 0.000000 2.484792 2.346959 1.087424 3.625308 3.187504 0.000000 2.130330 3.613533 3.242212 1.093946 4.582016 3.874963 0.000000 2.130320 3.242126 3.613537 1.093948 3.874860 4.582030 1.876073 0.000000 C4H4 CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,2,3,1/E:(2,3)/CRV:1.3,2.3,3.3,4.3/rA:8C3C3C3C3HHHH/rB:s1;s1s2;s1;s2;s3;s4;s4;/rC:;;;;;;;; 28.1651964 6.8538008 5.5123979 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= 528 NPrTT= 2724 LenC2= 527 LenP2D= 2244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 6.32D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 = 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 6.35D+02 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 (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') Closed 1 0 1 -154.374472798352 -154.407850145543 -0.033377347191 -154.453323442330 -0.045473296787 -154.460414868890 -0.007091426560 -154.463190800113 -0.002775931223 -154.463381884968 -0.000191084856 -154.463382696593 -0.000000811624 -154.463412978388 -0.000030281795 -154.463412941896 0.000000036492 -154.463412991444 -0.000000049548 -154.463412991996 -0.000000000552 -154.463412992180 -0.000000000184 -154.463412992190 -0.000000000011 -154.463412992192 -0.000000000002 -154.463412992 14 1.536052209236e+02 -5.458977720970e+02 1.438510520228e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1590408. IVT= 26170 IEndB= 26170 NGot= 402653184 MDV= 402205883 LenX= 402205883 LenY= 402203138 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= 1176 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 402653052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1565123. 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.76D-15 3.70D-09 XBig12= 1.07D+02 8.81D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.76D-15 3.70D-09 XBig12= 2.45D+01 1.57D+00. 24 vectors produced by pass 2 Test12= 1.76D-15 3.70D-09 XBig12= 1.74D-01 1.47D-01. 24 vectors produced by pass 3 Test12= 1.76D-15 3.70D-09 XBig12= 3.21D-05 2.18D-03. 12 vectors produced by pass 4 Test12= 1.76D-15 3.70D-09 XBig12= 1.90D-08 3.24D-05. 3 vectors produced by pass 5 Test12= 1.76D-15 3.70D-09 XBig12= 1.53D-12 3.91D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 111 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 38.844 -0.002 60.928 0.000 0.000 19.436 78.856 -0.005 113.624 0.000 0.000 26.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT30.400S 2017-07-11T17:31:07.000+02:00 -9.94892 -9.94840 -9.93743 -9.87162 -0.83031 -0.63864 -0.52855 -0.50612 -0.42226 -0.37317 -0.33914 -0.32965 -0.26759 -0.18065 -0.06385 0.02061 0.08008 0.08102 0.10289 0.12811 0.16695 0.18327 0.23187 0.26157 0.26259 0.26690 0.30044 0.31982 0.34327 0.34381 0.38449 0.42648 0.46607 0.48710 0.56950 0.64869 0.70446 0.89162 0.89509 0.91813 1.12358 1.16711 1.19729 1.27036 22.24237 22.52180 22.62283 22.68439 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 C C C C H H H H 0.225288 -0.275958 -0.275959 -0.646926 0.265595 0.265596 0.221183 0.221181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C C C C 0.225288 -0.010363 -0.010363 -0.204562 0.00000 1-A'. 3.77840218e-05 -7.18767191e-01 1.09193980e-32 3.88439794e+01 -2.10004615e-03 6.09280765e+01 2.29317433e-09 -1.96005273e-09 1.94355029e+01 0.0003 0.0006 0.0009 16.3280 23.6151 29.2277 347.4600 407.3217 666.2615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A'|A"|A"|A"|A'|A'|A"|A"|A'|A'|A'|A'|A'|A'|A'|A'|A'|A' 347.4577 407.3162 666.2593 694.6855 784.9875 806.7094 823.4927 869.0004 997.7572 1031.8161 1077.6793 1426.4247 1525.5571 1799.6511 3107.2902 3211.1001 3214.9539 3258.9174 2.3080 2.8975 1.4175 1.0989 2.3139 2.0581 1.3139 1.3788 1.5001 1.5311 1.9496 1.1490 5.5729 7.8695 1.0591 1.0875 1.1155 1.1428 0.1642 0.2832 0.3707 0.3125 0.8401 0.7891 0.5250 0.6134 0.8799 0.9604 1.3340 1.3775 7.6417 15.0166 6.0249 6.6066 6.7932 7.1512 6.2619 32.2443 69.9180 0.0000 6.2380 0.0278 145.2511 0.0000 13.7617 15.9522 3.3782 0.0571 10.8548 170.3259 2.1960 0.0002 15.8691 0.2501 6 6 6 6 1 1 1 1 0.23 0.00 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 -0.14 0.00 0.00 -0.14 0.37 0.00 -0.14 -0.37 0.00 -0.37 0.38 0.00 -0.37 -0.38 0.00 0.00 0.00 0.38 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.56 0.00 0.00 -0.56 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.69 0.00 0.00 -0.69 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.70 0.00 0.00 -0.70 0.21 0.00 0.00 -0.14 -0.13 0.00 -0.14 0.13 0.00 0.07 0.00 0.00 0.10 -0.51 0.00 0.10 0.51 0.00 -0.16 0.39 0.00 -0.16 -0.39 0.00 0.00 -0.10 0.00 -0.03 0.13 0.00 0.03 0.13 0.00 0.00 -0.22 0.00 -0.29 0.55 0.00 0.29 0.55 0.00 0.01 -0.26 0.00 -0.01 -0.26 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.69 0.00 0.00 0.69 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.42 -0.51 0.00 -0.42 -0.51 0.00 0.03 -0.19 0.00 -0.03 -0.19 0.00 0.08 0.00 0.00 -0.03 0.12 0.00 -0.03 -0.12 0.00 -0.10 0.00 0.00 0.32 -0.44 0.00 0.32 0.44 0.00 0.15 -0.40 0.00 0.15 0.40 0.00 0.18 0.00 0.00 -0.02 -0.13 0.00 -0.02 0.13 0.00 -0.13 0.00 0.00 -0.28 0.29 0.00 -0.28 -0.29 0.00 0.19 -0.51 0.00 0.19 0.51 0.00 0.00 0.07 0.00 0.03 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.07 0.00 -0.02 0.05 0.00 0.02 0.05 0.00 0.38 -0.59 0.00 -0.38 -0.59 0.00 0.00 0.13 0.00 0.43 -0.03 0.00 -0.43 -0.03 0.00 0.00 -0.17 0.00 0.31 0.38 0.00 -0.31 0.38 0.00 -0.19 0.13 0.00 0.19 0.13 0.00 0.00 0.64 0.00 -0.16 -0.11 0.00 0.16 -0.11 0.00 0.00 -0.37 0.00 -0.30 -0.15 0.00 0.30 -0.15 0.00 -0.27 -0.06 0.00 0.27 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.61 0.35 0.00 -0.61 0.35 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.05 -0.03 0.00 0.01 0.00 0.00 -0.59 -0.37 0.00 -0.59 0.37 0.00 -0.08 -0.05 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.10 0.00 0.00 0.08 0.05 0.00 0.08 -0.05 0.00 -0.59 -0.37 0.00 -0.59 0.37 0.00 0.00 0.01 0.00 -0.07 -0.04 0.00 0.07 -0.04 0.00 0.00 0.00 0.00 0.59 0.38 0.00 -0.59 0.38 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 6 6 6 6 1 1 1 1 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 52.03130 64.07700 263.31976 327.39676 -8.0E-5 1.0 0.0 1.0 8.0E-5 0.0 0.0 0.0 1.0 asymmetric 1 1.35171 0.32893 0.26455 28.16520 6.85380 5.51240 155819.9 499.91 586.04 958.60 999.50 1129.42 1160.67 1184.82 1250.30 1435.55 1484.55 1550.54 2052.30 2194.93 2589.29 4470.69 4620.05 4625.60 4688.85 0.059349 0.063491 0.064435 0.033638 -154.404064 -154.399922 -154.398978 -154.429775 39.841 14.417 64.817 0.000 0.000 0.000 0.889 2.981 37.771 0.889 2.981 23.228 38.064 8.455 3.819 1 0.725 1.580 1.178 2 0.772 1.454 0.936 0.336955e-15 -15.472428 -35.626582 0.669896e+12 11.826008 27.230389 0.858506e-27 -27.066257 -62.322359 1 0.531872e+00 -0.274192 -0.631351 2 0.435231e+00 -0.361280 -0.831877 0.170679e+01 0.232179 0.534612 1 0.122999e+01 0.089902 0.207008 2 0.116289e+01 0.065540 0.150910 0.100000e+01 0.000000 0.000000 0.147520e+08 7.168852 16.506892 0.266058e+05 4.424976 10.188885 000138112 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.8269 0.0000 1.8269 -20.0881 -21.8821 -26.8328 0.0001 0.0000 0.0000 2.8462 1.0522 -3.8984 0.0001 0.0000 0.0000 0.0009 -1.8715 0.0000 -0.0003 -4.9022 0.0000 0.0001 -2.2426 0.0000 0.0000 -67.3377 -234.2160 -30.5414 0.0034 0.0000 0.0093 0.0000 0.0000 0.0000 -36.8788 -19.0078 -52.3374 0.0000 0.0000 0.0026 (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' -154.463413 8.091E-9 4.018E-4 0.0593487 0.0634908 CS [SG(C4H4)] 0.7187672 0.0000724 0. 1.2210281 0.0001092 0. 0.000074 -0.0139213 0. 0. 0. -0.0028324 -0.3736256 -0.0052802 0. -0.0731115 -0.0728492 0. 0. 0. -0.163728 -0.3736633 0.0052299 0. 0.073072 -0.0728625 0. 0. 0. -0.1637362 -0.5806473 -0.0000534 0. -0.0000325 0.1343165 0. 0. 0. -0.6116579 0.0486967 -0.1046827 0. -0.0619482 0.0752513 0. 0. 0. 0.2341322 0.0486695 0.1046735 0. 0.0619385 0.0752899 0. 0. 0. 0.2341353 0.0047814 -0.0607543 0. -0.0830886 -0.0626193 0. 0. 0. 0.236845 0.0047605 0.060758 0. 0.0830963 -0.0626054 0. 0. 0. 0.2368421 60.9280766|0.0012853|38.8439793|0.|0.|19.4355029 1.02709939 0.00006959 0.21404458 0. 0. 0.07727246 -0.23966309 -0.07070926 0. 0.38723161 -0.11685428 -0.06384264 0. 0.23420481 0.88719853 0. 0. -0.02759900 0. 0. 0.07956559 -0.23968547 0.07066919 0. -0.00220804 0.02808976 0. 0.38729743 0.11681212 -0.06379980 0. -0.02797170 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