Supporting Information
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- Σάπφιρα Λαιμός
- 5 χρόνια πριν
- Προβολές:
Transcript
1 THERMODYNAMIC STABILITY AND STRUCTURAL PARAMETERS OF CARBON NANOCLUSTERS Mansoor Namazian *, Nasim Orangi, Mohammad R. Noorbala Department of Chemistry, Yazd University, P.O. Box , Yazd, Iran Supporting Information C2-BMK 1 1 RSC FOpt RBMK CC-pVTZ C2 USER 05-Nov #BMK/cc-pVTZ OPT FREQ C2 0,1 C,0.,0., C,0.,0., Version =IA32W-G09RevA.02 State=1-SGG HF= RMSD=5.931e-009 RMSF=1.03 8e-004 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D*H C 6 Linear(triplet)-BMK 1 1RSC FOpt UBMK CC-pVTZ C6(3) May #bm k/cc-pvtzscf=symm opt freq c6-linear-t-bmk 0,3 C, , , C, , , C, , , C, , , C, , , C, , , Vers ion=ia32w-g09reva.02 State=3-SGG HF= S2= S2-1=0. S2 A= RMSD=3.877e-009 RMSF=4.083e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D*H
2 C 6 -D 3h -BMK 1 1RSC SP RBMK CC-pVTZ C May #bmk/ccpvtzscf=symmsymm=pg=d03h d3h-bmk 0,1 C C,1, C,2, ,1,120. C,3, ,2,120.,1,0.,0 C,4, ,3,120.,2,0.,0 C, 1, ,2,120.,3,0.,0 Version=IA32W-G09RevA.02 State=1-A1' HF= RMSD=4.309e-009 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D03H C 10 -C 5h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C10 USER 10-Oct # BMK/cc-pV TZ symm=pg=c05h opt freq NO TITLE 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 State=1-A' HF= RMSD=3.64 2e-009 RMSF=1.760e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C05H C 10 -D 5h (cumulenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C10 USER 10-Oct #BMK/cc-pVT Z symm=pg=d05h opt freq no Title 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 State=1-A1' HF= RMSD=7.791 e-009 RMSF=6.308e-006 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D05H C 10 -D 5h (acetylenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C10 USER 13-Oct #bmk/cc-pvt z opt freq symm=pg=d5h NO TITLE 0,1 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, , 0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA32W-G09RevA.02 State=1-A HF= RMSD=9.478e-009
3 RMSF=1.188e-004 Dipole= ,0., Quadrupole= , , ,0., ,0. PG=C01 C 10 -D 10h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C10 USER 10-Oct #BMK/cc-pVT Z symm=pg=d10h opt freq NO TITLE 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=7.019e-009 RMS F=5.507e-008 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D10H C 14 -C 7h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C14 USER 20-Oct #bmk/cc-pvt Z scf=tight symm=pg=c07h opt freq Title Card Required 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=4.685e-0 09 RMSF=1.020e-004 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C07H C 14 -D 7h (cumulenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C14 USER 15-Oct #bmk/cc-pvt Z scf=symmsymm=pg=d07h opt freq no Title 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=8.362e-009 RMSF=1.2 49e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,
4 0.,0. PG=D07H C 14 -D 7h (acetynenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C14 USER 14-Oct #bmk/cc-pvt Z scf=symmsymm=pg=d07h opt=z-matrix freq Title Card Required 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=2. 475e-009 RMSF=5.620e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D07H 14 -D 14h -BMK 1 1 RSC POpt RBMK CC-pVTZ C14 USER 05-Dec #opt=(z-mat RIX,LOOSE) bmk/cc-pvtzsymm=pg=d14h scf=tight D14H(BMK) 0,1 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA32W-G09RevA.02 State=1-AG HF= RMSD=9.90 8e-009 RMSF=3.033e-005 Dipole=0.,0.,0. Quadrupole= , , ,0., ,0. PG=D02H C 18 -C 9h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C18 USER 17-Oct #bmk/cc-pvt Z SCF=SYMM SYMM=PG=C09h opt freq no Title 0,1 C, , ,0. C, , ,0. C, , , 0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA 32W-G09RevA.02 HF= RMSD=3.389e-009 RMSF=2.389e-005 Dipole= 0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C09H [S
5 C 18 -D 9h (cumulenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C18 USER 17-Oct #BMK/cc-pVT Z SCF=SYMM SYMM=PG=D9h opt freq no Title 0,1 C, , , C, , ,0. C, , ,0. C,0., ,0. C, , ,0. C, , ,0. C, , , C, , , C, , , C, , , C, , , C, , ,0. C, , ,0. C, , , C,0., ,0. C, , , C, , ,0. C, , ,0. Version=IA32W -G09RevA.02 State=1-A HF= RMSD=6.222e-009 RMSF=3.242e-005 Dipole=0., ,0. Quadrupole= , , ,0.,0.,0. PG=C02 C 18 -D 9h (acetylenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C18 USER 21-Oct #bmk/cc-pvt Z SCF=SYMM SYMM=PG=D9h opt freq Title Card Required 0,1 C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , Version=IA32W-G09RevA.02 State=1-A HF= RMSD=6.642e-009 RMSF=1.493e-005 Dipole=0., ,0. Quadrupole= , , ,0.,0.,0. PG= C02 C 18 -D 18h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C18 USER 02-Dec #bmk/cc-pvt
6 Z SYMM=(INT,GRAD) SYMM=PG=D18h opt freq Title Card Required 0,1 C,0., ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C,0., ,0. C, , ,0. C, , ,0. C, , , 0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32 W-G09RevA.02 State=1-AG HF= RMSD=5.305e-009 RMSF=7.489e-00 6 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG =D02H C 22 -C 11h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C22 USER 29-Oct #bmk/cc-pvt Z SYMM=PG=C11h opt freq c11h 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=1.732e-009 RMSF=1.006e-004 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C11H 22 -D 11h (cumulenic)-bmk 1 1 RSC FOpt RBMK CC-pVTZ C22 T Nov # opt=l oosefreqbmk/cc-pvtzscf=symmsymm=pg=d11h D11H(CUM)-BMK 0,1 C, ,0., C, ,0., C, , 0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C,
7 15,0., C, ,0., Version=IA32W-G09 RevA.02 HF= RMSD=3.869e-009 RMSF=4.823e-004 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D11H [11C2(C1. C 22 -D 11h (acetylenic)-bmk Atom 2 needs constant BL= but is Input z-matrix variables are not compatible with final structure. 1 1 RSC FOpt RBMK CC-pVTZ C22 USER 03-Dec #opt=loose freqbmk/cc-pvtzscf=symmsymm=pg=d11h D11h(acet)-bmk 0,1 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA32W-G09Re va.02 HF= RMSD=2.771e-009 RMSF=6.580e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D11H C 22 -D 22h -BMK 1 1 RSC SP RBMK CC-pVTZ C22 ZAMANI 08-May #BMK/ccpVTZ D22H-BMK 0,1 C,0,0.,0.,0. C,0,0.,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0.,0. C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., C,0, ,0., Version=IA 32W-G09RevA.02 HF= RMSD=2.722e-009 Dipole=0.,0.,0. Quadrup ole= , , ,0., ,0. PG=D22H [11C2'(C1. C 26 -C 13h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C26 USER 07-Nov # opt bmk/c c-pvtz FREQ SCF=SYMM SYMM=PG=C13H Title Card Required 0,1 C,
8 7577,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA32W-G09RevA.02 HF= RMSD=8.530e-009 RMSF=1.967e-004 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C13H C 30 -C 15h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C30 USER 09-Nov #bmk/cc-pvt Z opt FREQ SCF=SYMM symm=pg=c15h c15h 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=3.864e-00 9 RMSF=3.156e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C15H C 34 -C 17h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C34 USER 18-Nov #bmk/cc-pvt Z opt FREQ scf=symmsymm=pg=c17h C17h 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, ,-1
9 ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , , 0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , , 0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=5.557e-009 RMS F=8.563e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C17H C 38 -C 19h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C38 USER 25-Dec #BMK/cc-pVT Z symm=(pg=c19h,int,grad) Opt freq SCF=(Maxcycle=250, Symm) Title Car d Required 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , , 0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMS D=4.285e-009 RMSF=1.423e-004 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C19H C 42 -C 21h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C42 USER 15-Jan #BMK/cc-pVT Z opt freqscf=symmsymm=intsymm=grad Symm=PG=C21h maxdisk=60gb NO T
10 itle 0,1 C, , ,0. C, , , 0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=5. 217e-009 RMSF=3.050e-006 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C21H C 46 -C 23h -BMK 1 1 RSC FOpt RBMK CC-pVTZ C46 USER 18-Nov #bmk/cc-pvt Z opt FREQ scf=symmsymm=pg=c23h c23h 0,1 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0.,
11 4 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA32W-G09RevA.02 HF= RMSD=5.727e-009 RMSF=9.669e-006 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C23H C 50 -C 25h -BMK 1\1\RSC\FOpt\RBMK\CC-pVTZ\C50\MXN501\08-Dec-2012\0\\#BMK/cc-pVTZ Opt freqscf=(symm, maxcycle=500) symm=intsymm=(pg=c25h, Grad) Maxdi sk=100gb\\no Title\\0,1\C, ,0., \C, , 0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \ C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \\Version=EM64L-G09RevA.02\HF= \RMSD=2.033e-0 9\RMSF=1.250e-05\Dipole=0.,0.,0.\Quadrupole= , , ,0.,0.,0.\PG=C25H [SGH(C50)]\\@ C 2 -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C2 USER 08-Dec #m062x/ccpvtz OPT FREQ C2 0,1 C,0.,0., C,0.,0., Vers ion=ia32w-g09reva.02 State=1-SGG HF= RMSD=6.180e-009 RMSF=7. 875e-008 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D*H
12 C6-Linear(T)-M06-2X 1 1RSC FOpt UM062X CC-pVTZ C6(3) May # m062x/cc-pvtzscf=symm opt freq c6-linear-t-m062x 0,3 C, , , C, , , C, , , C, , , C, , , C, , , Version=IA32W-G09RevA.02 State=3-SGG HF= S2= S2-1=0. S2A= RMSD=6.771e-009 RMSF=4.248e-005 Dipole=0.,0.,0. Quad rupole= , , ,0.,0.,0. PG=D*H C 6 -D 3h -M06-2X 1 1RSC SP RM062X CC-pVTZ C May #m062x /cc-pvtz SCF=SYMM SYMM=PG=D03 d3h-m062x 0,1 C C,1, C,2, ,1,120. C,3, ,2,120.,1,0.,0 C,4, ,3,120.,2,0.,0 C,1, ,2,120.,3,0.,0 Version=IA32W-G09RevA.02 State=1-A1 H F= RMSD=7.045e-009 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D03 C 10 -C 5h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C10 USER 08-Oct # M062X/c c-pvtzsymm=pg=c05h opt freq NO TITLE 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 State=1-A' HF= RMSD=4.9 21e-009 RMSF=1.286e-004 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C05H C 10 -D 5h (cumulenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C10 USER 09-Oct #m062x/cc -pvtzsymm=pg=d05h opt freq no Title 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 State=1-A1' HF= RMSD= 2.486e-009 RMSF=1.676e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D05H C 10 -D 5h (acetylenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C10 USER 09-Oct #m062x/cc
13 -pvtzsymm=pg=d05h OPT FREQ NO TITLE 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 State=1-A1' HF= RMSD=1.420e-009 RMSF=5.682e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D05H C 10 -D 10h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C10 USER 09-Oct #m062x/cc -pvtzsymm=pg=d10h opt freq NO TITLE 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=1.682e-009 R MSF=5.046e-008 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D10H C 14 -C 7h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C14 USER 23-Oct #M062X/cc -pvtzscf=tight symm=pg=c07h opt freq Title Card Required 0,1 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA32W-G09RevA.02 HF= RMSD=8.265e- 009 RMSF=1.272e-004 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C07H C 14 -D 7h (cumulenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C14 USER 01-Dec #m062x/cc -pvtzscf=symmsymm=pg=d07h opt freq no Title 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, ,
14 3152,0. Version=IA32W-G09RevA.02 HF= RMSD=6.352e-009 RMSF =1.646e-005 Dipole=0.,0.,0. Quadrupole= , , , 0.,0.,0. PG=D07H C 14 -D 7h (acetylenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C14 USER 23-Oct #m062x/cc -pvtzscf=symmsymm=pg=d07h opt no Title 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=6.544e-009 RMSF=4.906e- 006 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D07H C 14 -D 14h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C14 USER 02-Dec #opt m062 x/cc-pvtz SYMM=PG=D14h freqsymm=(int,grad) Title Card Required 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 State=1-A HF= RMSD=3.607e-009 RMSF=4.401e-005 Dipole=0.,0.,0. Quadrupole= , , , ,0.,0. PG=D14h C 18 -C 9h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C18 USER 22-Oct #m062x/cc -pvtz SCF=SYMM SYMM=PG=C09h opt freq no Title 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , , 0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Versio n=ia32w-g09reva.02 HF= RMSD=3.406e-009 RMSF=2.737e-005 Dip
15 ole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C09H C 18 -D 9h (cumulenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C18 USER 22-May #m062x/cc -pvtz SCF=SYMM SYMM=PG=D9h opt freq d9h-m062x 0,1 C, , ,0. C, , ,0. C, , ,0. C,0., ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C,0., ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 S tate=1-a HF= RMSD=5.390e-009 RMSF=1.868e-005 Dipole=0., ,0. Quadrupole= , , ,0.,0.,0. PG= D09H [C C 18 -D 9h (acetylenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C18 USER 23-Oct #m062x/cc -pvtz SCF=SYMM SYMM=PG=D9h opt freq Title Card Required 0,1 C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , C, , , Version=IA32W-G09R eva.02 State=1-A HF= RMSD=4.490e-009 RMSF=9.743e-006 Dipol e=0., ,0. Quadrupole= , , ,0.,0.,0. PG= D09H C 18 -D 18h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C18 USER 02-Dec #m062x/cc -pvtz SYMM=(INT,GRAD) SYMM=PG=D18h opt freq Title Card Required 0,1 C, , ,0. C, , ,0. C,-2.36
16 , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 State=1-AG HF= RMSD=2. 823e-009 RMSF=1.585e-006 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D02H C 22 -C 11h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C22 USER 01-Dec #m062x/cc -pvtz OPT FREQ SCF=SYMM SYMM=PG=C11H Title Card Required 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version =IA32W-G09RevA.02 HF= RMSD=1.699e-009 RMSF=3.930e-005 Dipo le=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C11H C 22 -D 11h (cumulenic)-m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C22 T Nov #opt= loosefreq m062x/cc-pvtzscf=symmsymm=pg=d11h D11H(CUM)-M062X 0,1 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA3 2W-G09RevA.02 HF= RMSD=4.257e-009 RMSF=5.056e-004 Dipole=0
17 .,0.,0. Quadrupole= , , ,0.,0.,0. PG=D11H [11 C 22 -D 11h (acetylenic)-m06-2x Input z-matrix variables are not compatible with final structure. 1 1 RSC FOpt RBMK CC-pVTZ C22 USER 03-Dec #opt=loose freqbmk/cc-pvtzscf=symmsymm=pg=d11h D11h(acet)-bmk 0,1 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA32W-G09Re va.02 HF= RMSD=2.771e-009 RMSF=6.580e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=D11H C 22 -D 22h -M062X 1 1 RSC CC-pVTZ C22 ZAMANI 08-May #M06 2X/cc-pVTZ opt=loose symm=pg=d22h scf=symm D22H-M062X 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA3 2W-G09RevA.02 State=1-A HF= RMSD=6.065e-009 RMSF=1.782e-00 3 Dipole= , ,0. Quadrupole= , , , ,0.,0. PG=C01 C 26 -C 13h -m06-2x 1 1 RSC FOpt RM062X CC-pVTZ C26 USER 08-Dec #opt m062 x/cc-pvtz FREQ SCF=SYMM SYMM=PG=C13H Title Card Required 0,1 C, ,0., C, ,0., C,
18 2,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA32W-G09RevA.02 HF= RMSD=2.510e-009 RMSF=2.312e-004 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C13H C 30 -C 15h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C30 USER 10-Dec #M062X/cc -pvtz opt FREQ SCF=SYMM symm=pg=c15h c15h 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=6.507e-009 RMSF=3.854e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C15H C 34 -C 17h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C34 USER 08-Dec #m062x/cc -pvtz opt FREQ scf=symmsymm=pg=c17h C17h 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, ,-1
19 ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=6.906e-009 RMS F=3.384e-006 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C17H C 38 -C 19h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C38 USER 09-Dec #m062x/cc -pvtz opt symm=(pg=c19h,int,grad) freq c38(c19h) 0,1 C, , 0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., V ersion=ia32w-g09reva.02 HF= RMSD=1.466e-009 RMSF=1.094e-00 4 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. P G=C19H C 42 -C 21h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C42 USER 09-Dec #m062x/cc -pvtz opt freqscf=symmsymm=intsymm=grad Symm=PG=C21h maxdisk=60gb
20 c42(c21h) 0,1 C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. C, , ,0. Version=IA32W-G09RevA.02 HF= RMSD=8.642e-0 09 RMSF=1.734e-005 Dipole=0.,0.,0. Quadrupole= , , ,0.,0.,0. PG=C21H C 46 -C 23h -M06-2X 1 1 RSC FOpt RM062X CC-pVTZ C46 USER 09-Dec #m062x/cc -pvtz opt FREQ scf=symmsymm=pg=c23h c46(c23h) 0,1 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0.,
21 C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., C, ,0., Version=IA32W-G09RevA. 02 HF= RMSD=2.374e-009 RMSF=2.556e-005 Dipole=0.,0.,0. Quad rupole= , , ,0.,0.,0. PG=C23H C 50 -C 25h -M06-2X 1\1\RSC\FOpt\RM062X\CC-pVTZ\C50\RAJA\31-Jul-2014\0\\#geom=ch eck guess=read M062X/cc-pVTZ Opt=readfc freq scf=(symm,maxcycle=500) s ymm=(int,pg=c25h,grad) Maxdisk=100GB\\C50\\0,1\C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \\Version=EM64L-G09RevB.01\HF= \RMSD=4.529e-09\RMSF=4.289e-05\Dipole=0.,0.,0.\Quadrupole= , , ,0.,0.,0.\PG=C25H [SGH(C50)]\\@
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