Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rd year labs project\CMBNCH3-sym-Td-f req.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- CMBNCH3-Sym-Td-freq ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50945 H 0. 1.03142 1.86242 H -0.89324 -0.51571 1.86242 H 0.89324 -0.51571 1.86242 C 0. -1.42313 -0.50315 H -0.89324 -1.92781 -0.13459 H 0. -1.4121 -1.59324 H 0.89324 -1.92781 -0.13459 C 1.23246 0.71156 -0.50315 H 1.22291 0.70605 -1.59324 H 1.22291 1.73747 -0.13459 H 2.11615 0.19034 -0.13459 C -1.23246 0.71156 -0.50315 H -1.22291 1.73747 -0.13459 H -1.22291 0.70605 -1.59324 H -2.11615 0.19034 -0.13459 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509453 2 1 0 0.000000 1.031424 1.862418 3 1 0 -0.893240 -0.515712 1.862418 4 1 0 0.893240 -0.515712 1.862418 5 6 0 0.000000 -1.423126 -0.503151 6 1 0 -0.893240 -1.927809 -0.134588 7 1 0 0.000000 -1.412097 -1.593242 8 1 0 0.893240 -1.927809 -0.134588 9 6 0 1.232463 0.711563 -0.503151 10 1 0 1.222912 0.706048 -1.593242 11 1 0 1.222912 1.737473 -0.134588 12 1 0 2.116151 0.190336 -0.134588 13 6 0 -1.232463 0.711563 -0.503151 14 1 0 -1.222912 1.737473 -0.134588 15 1 0 -1.222912 0.706048 -1.593242 16 1 0 -2.116151 0.190336 -0.134588 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090147 0.000000 3 H 1.090147 1.786479 0.000000 4 H 1.090147 1.786479 1.786479 0.000000 5 C 2.464927 3.408920 2.686484 2.686484 0.000000 6 H 2.686484 3.680078 2.445823 3.028789 1.090147 7 H 3.408920 4.232303 3.680078 3.680078 1.090147 8 H 2.686484 3.680078 3.028789 2.445823 1.090147 9 C 2.464927 2.686484 3.408920 2.686484 2.464927 10 H 3.408920 3.680078 4.232303 3.680078 2.686484 11 H 2.686484 2.445823 3.680078 3.028789 3.408920 12 H 2.686484 3.028789 3.680078 2.445823 2.686484 13 C 2.464927 2.686484 2.686484 3.408920 2.464927 14 H 2.686484 2.445823 3.028789 3.680078 3.408920 15 H 3.408920 3.680078 3.680078 4.232303 2.686484 16 H 2.686484 3.028789 2.445823 3.680078 2.686484 17 N 1.509453 2.128952 2.128952 2.128952 1.509453 6 7 8 9 10 6 H 0.000000 7 H 1.786479 0.000000 8 H 1.786479 1.786479 0.000000 9 C 3.408920 2.686484 2.686484 0.000000 10 H 3.680078 2.445823 3.028789 1.090147 0.000000 11 H 4.232303 3.680078 3.680078 1.090147 1.786479 12 H 3.680078 3.028789 2.445823 1.090147 1.786479 13 C 2.686484 2.686484 3.408920 2.464927 2.686484 14 H 3.680078 3.680078 4.232303 2.686484 3.028789 15 H 3.028789 2.445823 3.680078 2.686484 2.445823 16 H 2.445823 3.028789 3.680078 3.408920 3.680078 17 N 2.128952 2.128952 2.128952 1.509453 2.128952 11 12 13 14 15 11 H 0.000000 12 H 1.786479 0.000000 13 C 2.686484 3.408920 0.000000 14 H 2.445823 3.680078 1.090147 0.000000 15 H 3.028789 3.680078 1.090147 1.786479 0.000000 16 H 3.680078 4.232303 1.090147 1.786479 1.786479 17 N 2.128952 2.128952 1.509453 2.128952 2.128952 16 17 16 H 0.000000 17 N 2.128952 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871483 0.871483 0.871483 2 1 0 1.496345 1.496345 0.233113 3 1 0 0.233113 1.496345 1.496345 4 1 0 1.496345 0.233113 1.496345 5 6 0 -0.871483 -0.871483 0.871483 6 1 0 -1.496345 -0.233113 1.496345 7 1 0 -1.496345 -1.496345 0.233113 8 1 0 -0.233113 -1.496345 1.496345 9 6 0 0.871483 -0.871483 -0.871483 10 1 0 0.233113 -1.496345 -1.496345 11 1 0 1.496345 -0.233113 -1.496345 12 1 0 1.496345 -1.496345 -0.233113 13 6 0 -0.871483 0.871483 -0.871483 14 1 0 -0.233113 1.496345 -1.496345 15 1 0 -1.496345 0.233113 -1.496345 16 1 0 -1.496345 1.496345 -0.233113 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172893 4.6172893 4.6172893 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0877646826 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326753 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.36D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.13D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.46D-14 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19644 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06864 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03888 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29159 0.29159 0.29159 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37126 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62481 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67964 Alpha virt. eigenvalues -- 0.72997 0.73116 0.73116 0.73116 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77917 0.77917 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27493 1.27493 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58812 1.61876 1.61876 Alpha virt. eigenvalues -- 1.61876 1.63900 1.63900 1.69267 1.69267 Alpha virt. eigenvalues -- 1.69267 1.82229 1.82229 1.82229 1.83661 Alpha virt. eigenvalues -- 1.86856 1.86856 1.86856 1.90596 1.91324 Alpha virt. eigenvalues -- 1.91324 1.91324 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21821 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40720 2.40720 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47242 2.47844 2.47844 2.47844 2.66412 Alpha virt. eigenvalues -- 2.66412 2.66412 2.71267 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95987 3.03764 3.03764 Alpha virt. eigenvalues -- 3.03764 3.20529 3.20529 3.20529 3.23328 Alpha virt. eigenvalues -- 3.23328 3.23328 3.32454 3.32454 3.96308 Alpha virt. eigenvalues -- 4.31127 4.33172 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 19 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 20 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 29 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 30 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 47 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 48 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 57 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 58 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 107 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 108 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 109 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 110 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 112 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 113 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 117 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 118 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 120 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53110 124 2PY 0.00000 0.00000 0.00000 0.53110 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53110 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64204 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60776 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52577 17 2S 0.28071 18 3PX 0.00421 19 3PY 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52577 22 2S 0.28071 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52577 27 2S 0.28071 28 3PX 0.00421 29 3PY 0.00345 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60776 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52577 47 2S 0.28071 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52577 52 2S 0.28071 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52577 57 2S 0.28071 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60776 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52577 77 2S 0.28071 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52577 82 2S 0.28071 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52577 87 2S 0.28071 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60776 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52577 107 2S 0.28071 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52577 112 2S 0.28071 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52577 117 2S 0.28071 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82469 124 2PY 0.82469 125 2PZ 0.82469 126 3S 0.88670 127 3PX 0.41439 128 3PY 0.41439 129 3PZ 0.41439 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928646 0.390121 0.390121 0.390121 -0.045896 -0.002989 2 H 0.390121 0.499865 -0.023037 -0.023037 0.003862 0.000011 3 H 0.390121 -0.023037 0.499865 -0.023037 -0.002989 0.003155 4 H 0.390121 -0.023037 -0.023037 0.499865 -0.002989 -0.000389 5 C -0.045896 0.003862 -0.002989 -0.002989 4.928646 0.390121 6 H -0.002989 0.000011 0.003155 -0.000389 0.390121 0.499865 7 H 0.003862 -0.000192 0.000011 0.000011 0.390121 -0.023037 8 H -0.002989 0.000011 -0.000389 0.003155 0.390121 -0.023037 9 C -0.045896 -0.002989 0.003862 -0.002989 -0.045896 0.003862 10 H 0.003862 0.000011 -0.000192 0.000011 -0.002989 0.000011 11 H -0.002989 0.003155 0.000011 -0.000389 0.003862 -0.000192 12 H -0.002989 -0.000389 0.000011 0.003155 -0.002989 0.000011 13 C -0.045896 -0.002989 -0.002989 0.003862 -0.045896 -0.002989 14 H -0.002989 0.003155 -0.000389 0.000011 0.003862 0.000011 15 H 0.003862 0.000011 0.000011 -0.000192 -0.002989 -0.000389 16 H -0.002989 -0.000389 0.003155 0.000011 -0.002989 0.003155 17 N 0.240665 -0.028833 -0.028833 -0.028833 0.240665 -0.028833 7 8 9 10 11 12 1 C 0.003862 -0.002989 -0.045896 0.003862 -0.002989 -0.002989 2 H -0.000192 0.000011 -0.002989 0.000011 0.003155 -0.000389 3 H 0.000011 -0.000389 0.003862 -0.000192 0.000011 0.000011 4 H 0.000011 0.003155 -0.002989 0.000011 -0.000389 0.003155 5 C 0.390121 0.390121 -0.045896 -0.002989 0.003862 -0.002989 6 H -0.023037 -0.023037 0.003862 0.000011 -0.000192 0.000011 7 H 0.499865 -0.023037 -0.002989 0.003155 0.000011 -0.000389 8 H -0.023037 0.499865 -0.002989 -0.000389 0.000011 0.003155 9 C -0.002989 -0.002989 4.928646 0.390121 0.390121 0.390121 10 H 0.003155 -0.000389 0.390121 0.499865 -0.023037 -0.023037 11 H 0.000011 0.000011 0.390121 -0.023037 0.499865 -0.023037 12 H -0.000389 0.003155 0.390121 -0.023037 -0.023037 0.499865 13 C -0.002989 0.003862 -0.045896 -0.002989 -0.002989 0.003862 14 H 0.000011 -0.000192 -0.002989 -0.000389 0.003155 0.000011 15 H 0.003155 0.000011 -0.002989 0.003155 -0.000389 0.000011 16 H -0.000389 0.000011 0.003862 0.000011 0.000011 -0.000192 17 N -0.028833 -0.028833 0.240665 -0.028833 -0.028833 -0.028833 13 14 15 16 17 1 C -0.045896 -0.002989 0.003862 -0.002989 0.240665 2 H -0.002989 0.003155 0.000011 -0.000389 -0.028833 3 H -0.002989 -0.000389 0.000011 0.003155 -0.028833 4 H 0.003862 0.000011 -0.000192 0.000011 -0.028833 5 C -0.045896 0.003862 -0.002989 -0.002989 0.240665 6 H -0.002989 0.000011 -0.000389 0.003155 -0.028833 7 H -0.002989 0.000011 0.003155 -0.000389 -0.028833 8 H 0.003862 -0.000192 0.000011 0.000011 -0.028833 9 C -0.045896 -0.002989 -0.002989 0.003862 0.240665 10 H -0.002989 -0.000389 0.003155 0.000011 -0.028833 11 H -0.002989 0.003155 -0.000389 0.000011 -0.028833 12 H 0.003862 0.000011 0.000011 -0.000192 -0.028833 13 C 4.928646 0.390121 0.390121 0.390121 0.240665 14 H 0.390121 0.499865 -0.023037 -0.023037 -0.028833 15 H 0.390121 -0.023037 0.499865 -0.023037 -0.028833 16 H 0.390121 -0.023037 -0.023037 0.499865 -0.028833 17 N 0.240665 -0.028833 -0.028833 -0.028833 6.780664 Mulliken charges: 1 1 C -0.195638 2 H 0.181657 3 H 0.181657 4 H 0.181657 5 C -0.195638 6 H 0.181657 7 H 0.181657 8 H 0.181657 9 C -0.195638 10 H 0.181657 11 H 0.181657 12 H 0.181657 13 C -0.195638 14 H 0.181657 15 H 0.181657 16 H 0.181657 17 N -0.397328 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349332 5 C 0.349332 9 C 0.349332 13 C 0.349332 17 N -0.397328 APT charges: 1 1 C 0.190512 2 H 0.049958 3 H 0.049958 4 H 0.049958 5 C 0.190512 6 H 0.049958 7 H 0.049958 8 H 0.049958 9 C 0.190512 10 H 0.049958 11 H 0.049958 12 H 0.049958 13 C 0.190512 14 H 0.049958 15 H 0.049958 16 H 0.049958 17 N -0.361542 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340386 5 C 0.340386 9 C 0.340386 13 C 0.340386 17 N -0.361542 Electronic spatial extent (au): = 447.1306 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8369 YY= -25.8369 ZZ= -25.8369 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0914 YYYY= -181.0914 ZZZZ= -181.0914 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9817 XXZZ= -53.9817 YYZZ= -53.9817 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130877646826D+02 E-N=-9.116358187023D+02 KE= 2.120117421659D+02 Symmetry A KE= 8.621756875002D+01 Symmetry B1 KE= 4.193139113864D+01 Symmetry B2 KE= 4.193139113864D+01 Symmetry B3 KE= 4.193139113864D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648806 21.960536 2 (T2)--O -10.414353 15.884878 3 (T2)--O -10.414353 15.884878 4 (T2)--O -10.414353 15.884878 5 (A1)--O -10.414334 15.880948 6 (A1)--O -1.196439 1.779413 7 (T2)--O -0.925556 1.425068 8 (T2)--O -0.925556 1.425068 9 (T2)--O -0.925556 1.425068 10 (A1)--O -0.807472 1.477504 11 (T2)--O -0.698967 1.209775 12 (T2)--O -0.698967 1.209775 13 (T2)--O -0.698967 1.209775 14 (E)--O -0.622471 1.005192 15 (E)--O -0.622471 1.005192 16 (T1)--O -0.580346 1.123516 17 (T1)--O -0.580346 1.123516 18 (T1)--O -0.580346 1.123516 19 (T2)--O -0.579340 1.322458 20 (T2)--O -0.579340 1.322458 21 (T2)--O -0.579340 1.322458 22 (A1)--V -0.133049 1.097885 23 (A1)--V -0.068638 1.893729 24 (T2)--V -0.066618 1.237347 25 (T2)--V -0.066618 1.237347 26 (T2)--V -0.066618 1.237347 27 (T2)--V -0.026323 1.422647 28 (T2)--V -0.026323 1.422647 29 (T2)--V -0.026323 1.422647 30 (E)--V -0.011626 0.925488 31 (E)--V -0.011626 0.925488 32 (T2)--V -0.004266 1.250605 33 (T2)--V -0.004266 1.250605 34 (T2)--V -0.004266 1.250605 35 (T1)--V 0.038876 1.082409 36 (T1)--V 0.038876 1.082409 37 (T1)--V 0.038876 1.082409 38 (T2)--V 0.291593 1.860579 39 (T2)--V 0.291593 1.860579 40 (T2)--V 0.291593 1.860579 41 (E)--V 0.296747 1.612302 42 (E)--V 0.296747 1.612302 43 (A1)--V 0.371260 2.562166 44 (T2)--V 0.448425 1.799560 45 (T2)--V 0.448425 1.799560 46 (T2)--V 0.448425 1.799560 47 (T2)--V 0.548203 2.690410 48 (T2)--V 0.548203 2.690410 49 (T2)--V 0.548203 2.690410 50 (T1)--V 0.624810 2.184585 51 (T1)--V 0.624810 2.184585 52 (T1)--V 0.624810 2.184585 53 (T1)--V 0.678518 2.038980 54 (T1)--V 0.678518 2.038980 55 (T1)--V 0.678518 2.038980 56 (A1)--V 0.679636 2.464709 57 (A1)--V 0.729967 2.008967 58 (T2)--V 0.731163 2.542638 59 (T2)--V 0.731163 2.542638 60 (T2)--V 0.731163 2.542638 61 (E)--V 0.738248 2.409645 62 (E)--V 0.738248 2.409645 63 (T2)--V 0.779169 2.515092 64 (T2)--V 0.779169 2.515092 65 (T2)--V 0.779169 2.515092 66 (E)--V 1.035904 2.366850 67 (E)--V 1.035904 2.366850 68 (T2)--V 1.274926 2.475833 69 (T2)--V 1.274926 2.475833 70 (T2)--V 1.274926 2.475833 71 (T1)--V 1.302840 2.559913 72 (T1)--V 1.302840 2.559913 73 (T1)--V 1.302840 2.559913 74 (A1)--V 1.588119 3.270546 75 (T2)--V 1.618764 3.118206 76 (T2)--V 1.618764 3.118206 77 (T2)--V 1.618764 3.118206 78 (E)--V 1.638996 2.948476 79 (E)--V 1.638996 2.948476 80 (T2)--V 1.692674 3.372728 81 (T2)--V 1.692674 3.372728 82 (T2)--V 1.692674 3.372728 83 (T1)--V 1.822286 2.892454 84 (T1)--V 1.822286 2.892454 85 (T1)--V 1.822286 2.892454 86 (A2)--V 1.836612 2.834276 87 (T2)--V 1.868558 3.234710 88 (T2)--V 1.868558 3.234710 89 (T2)--V 1.868558 3.234710 90 (A1)--V 1.905961 3.698633 91 (T1)--V 1.913241 3.202639 92 (T1)--V 1.913241 3.202639 93 (T1)--V 1.913241 3.202639 94 (E)--V 1.923649 3.138801 95 (E)--V 1.923649 3.138801 96 (T2)--V 2.104979 3.465586 97 (T2)--V 2.104979 3.465586 98 (T2)--V 2.104979 3.465586 99 (T1)--V 2.218208 3.347316 100 (T1)--V 2.218208 3.347316 101 (T1)--V 2.218208 3.347316 102 (E)--V 2.407196 3.679692 103 (E)--V 2.407196 3.679692 104 (T2)--V 2.441426 3.628127 105 (T2)--V 2.441426 3.628127 106 (T2)--V 2.441426 3.628127 107 (A1)--V 2.472420 3.568748 108 (T2)--V 2.478439 3.769001 109 (T2)--V 2.478439 3.769001 110 (T2)--V 2.478439 3.769001 111 (T1)--V 2.664125 3.788503 112 (T1)--V 2.664125 3.788503 113 (T1)--V 2.664125 3.788503 114 (E)--V 2.712671 4.020583 115 (E)--V 2.712671 4.020583 116 (T2)--V 2.752773 4.201768 117 (T2)--V 2.752773 4.201768 118 (T2)--V 2.752773 4.201768 119 (A1)--V 2.959869 4.909600 120 (T2)--V 3.037641 4.951430 121 (T2)--V 3.037641 4.951430 122 (T2)--V 3.037641 4.951430 123 (T1)--V 3.205285 5.056729 124 (T1)--V 3.205285 5.056729 125 (T1)--V 3.205285 5.056729 126 (T2)--V 3.233279 5.099147 127 (T2)--V 3.233279 5.099147 128 (T2)--V 3.233279 5.099147 129 (E)--V 3.324542 5.147264 130 (E)--V 3.324542 5.147264 131 (A1)--V 3.963084 10.541172 132 (A1)--V 4.311268 10.095468 133 (T2)--V 4.331717 10.115415 134 (T2)--V 4.331717 10.115415 135 (T2)--V 4.331717 10.115415 Total kinetic energy from orbitals= 2.120117421659D+02 Exact polarizability: 47.615 0.000 47.615 0.000 0.000 47.615 Approx polarizability: 63.538 0.000 63.538 0.000 0.000 63.538 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CMBNCH3-Sym-Td-freq Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11516 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10831 4 C 1 S Ryd( 4S) 0.00001 4.13168 5 C 1 px Val( 2p) 1.11810 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11810 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11810 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26508 12 C 1 dxz Ryd( 3d) 0.00114 2.26508 13 C 1 dyz Ryd( 3d) 0.00114 2.26508 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85424 15 C 1 dz2 Ryd( 3d) 0.00017 1.85424 16 H 2 S Val( 1S) 0.72992 -0.09190 17 H 2 S Ryd( 2S) 0.00050 0.47454 18 H 2 px Ryd( 2p) 0.00019 2.37462 19 H 2 py Ryd( 2p) 0.00019 2.37462 20 H 2 pz Ryd( 2p) 0.00012 2.35339 21 H 3 S Val( 1S) 0.72992 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47454 23 H 3 px Ryd( 2p) 0.00012 2.35339 24 H 3 py Ryd( 2p) 0.00019 2.37462 25 H 3 pz Ryd( 2p) 0.00019 2.37462 26 H 4 S Val( 1S) 0.72992 -0.09190 27 H 4 S Ryd( 2S) 0.00050 0.47454 28 H 4 px Ryd( 2p) 0.00019 2.37462 29 H 4 py Ryd( 2p) 0.00012 2.35339 30 H 4 pz Ryd( 2p) 0.00019 2.37462 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11516 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10831 34 C 5 S Ryd( 4S) 0.00001 4.13168 35 C 5 px Val( 2p) 1.11810 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11810 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11810 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26508 42 C 5 dxz Ryd( 3d) 0.00114 2.26508 43 C 5 dyz Ryd( 3d) 0.00114 2.26508 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85424 45 C 5 dz2 Ryd( 3d) 0.00017 1.85424 46 H 6 S Val( 1S) 0.72992 -0.09190 47 H 6 S Ryd( 2S) 0.00050 0.47454 48 H 6 px Ryd( 2p) 0.00019 2.37462 49 H 6 py Ryd( 2p) 0.00012 2.35339 50 H 6 pz Ryd( 2p) 0.00019 2.37462 51 H 7 S Val( 1S) 0.72992 -0.09190 52 H 7 S Ryd( 2S) 0.00050 0.47454 53 H 7 px Ryd( 2p) 0.00019 2.37462 54 H 7 py Ryd( 2p) 0.00019 2.37462 55 H 7 pz Ryd( 2p) 0.00012 2.35339 56 H 8 S Val( 1S) 0.72992 -0.09190 57 H 8 S Ryd( 2S) 0.00050 0.47454 58 H 8 px Ryd( 2p) 0.00012 2.35339 59 H 8 py Ryd( 2p) 0.00019 2.37462 60 H 8 pz Ryd( 2p) 0.00019 2.37462 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11516 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10831 64 C 9 S Ryd( 4S) 0.00001 4.13168 65 C 9 px Val( 2p) 1.11810 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11810 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11810 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26508 72 C 9 dxz Ryd( 3d) 0.00114 2.26508 73 C 9 dyz Ryd( 3d) 0.00114 2.26508 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85424 75 C 9 dz2 Ryd( 3d) 0.00017 1.85424 76 H 10 S Val( 1S) 0.72992 -0.09190 77 H 10 S Ryd( 2S) 0.00050 0.47454 78 H 10 px Ryd( 2p) 0.00012 2.35339 79 H 10 py Ryd( 2p) 0.00019 2.37462 80 H 10 pz Ryd( 2p) 0.00019 2.37462 81 H 11 S Val( 1S) 0.72992 -0.09190 82 H 11 S Ryd( 2S) 0.00050 0.47454 83 H 11 px Ryd( 2p) 0.00019 2.37462 84 H 11 py Ryd( 2p) 0.00012 2.35339 85 H 11 pz Ryd( 2p) 0.00019 2.37462 86 H 12 S Val( 1S) 0.72992 -0.09190 87 H 12 S Ryd( 2S) 0.00050 0.47454 88 H 12 px Ryd( 2p) 0.00019 2.37462 89 H 12 py Ryd( 2p) 0.00019 2.37462 90 H 12 pz Ryd( 2p) 0.00012 2.35339 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11516 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10831 94 C 13 S Ryd( 4S) 0.00001 4.13168 95 C 13 px Val( 2p) 1.11810 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11810 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11810 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26508 102 C 13 dxz Ryd( 3d) 0.00114 2.26508 103 C 13 dyz Ryd( 3d) 0.00114 2.26508 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85424 105 C 13 dz2 Ryd( 3d) 0.00017 1.85424 106 H 14 S Val( 1S) 0.72992 -0.09190 107 H 14 S Ryd( 2S) 0.00050 0.47454 108 H 14 px Ryd( 2p) 0.00012 2.35339 109 H 14 py Ryd( 2p) 0.00019 2.37462 110 H 14 pz Ryd( 2p) 0.00019 2.37462 111 H 15 S Val( 1S) 0.72992 -0.09190 112 H 15 S Ryd( 2S) 0.00050 0.47454 113 H 15 px Ryd( 2p) 0.00019 2.37462 114 H 15 py Ryd( 2p) 0.00012 2.35339 115 H 15 pz Ryd( 2p) 0.00019 2.37462 116 H 16 S Val( 1S) 0.72992 -0.09190 117 H 16 S Ryd( 2S) 0.00050 0.47454 118 H 16 px Ryd( 2p) 0.00019 2.37462 119 H 16 py Ryd( 2p) 0.00019 2.37462 120 H 16 pz Ryd( 2p) 0.00012 2.35339 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25380 -0.81912 123 N 17 S Ryd( 3S) 0.00062 1.57252 124 N 17 S Ryd( 4S) 0.00000 3.84429 125 N 17 px Val( 2p) 1.34532 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77513 127 N 17 py Val( 2p) 1.34532 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77513 129 N 17 pz Val( 2p) 1.34532 -0.49709 130 N 17 pz Ryd( 3p) 0.00024 0.77513 131 N 17 dxy Ryd( 3d) 0.00106 2.14128 132 N 17 dxz Ryd( 3d) 0.00106 2.14128 133 N 17 dyz Ryd( 3d) 0.00106 2.14128 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71275 135 N 17 dz2 Ryd( 3d) 0.00070 1.71275 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48343 1.99947 4.46947 0.01449 6.48343 H 2 0.26907 0.00000 0.72992 0.00100 0.73093 H 3 0.26907 0.00000 0.72992 0.00100 0.73093 H 4 0.26907 0.00000 0.72992 0.00100 0.73093 C 5 -0.48343 1.99947 4.46947 0.01449 6.48343 H 6 0.26907 0.00000 0.72992 0.00100 0.73093 H 7 0.26907 0.00000 0.72992 0.00100 0.73093 H 8 0.26907 0.00000 0.72992 0.00100 0.73093 C 9 -0.48343 1.99947 4.46947 0.01449 6.48343 H 10 0.26907 0.00000 0.72992 0.00100 0.73093 H 11 0.26907 0.00000 0.72992 0.00100 0.73093 H 12 0.26907 0.00000 0.72992 0.00100 0.73093 C 13 -0.48343 1.99947 4.46947 0.01449 6.48343 H 14 0.26907 0.00000 0.72992 0.00100 0.73093 H 15 0.26907 0.00000 0.72992 0.00100 0.73093 H 16 0.26907 0.00000 0.72992 0.00100 0.73093 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82964 0.17036 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83229 ( 99.476% of 32) ================== ============================ Total Lewis 41.82964 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17036 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.67( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0201 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 0.0294 0.0294 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.67( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0201 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.67( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0201 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.67( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 0.0294 -0.0294 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0201 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.70%)d16.55( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.70%)d16.55( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.9711 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.70%)d16.55( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2378 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71142 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71142 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90687 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71142 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71142 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90687 23(v),120(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71142 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90687 89(v),121(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71142 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90687 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69103 24. RY*( 3) C 1 0.00145 0.91435 25. RY*( 4) C 1 0.00027 0.83222 26. RY*( 5) C 1 0.00001 2.16129 27. RY*( 6) C 1 0.00001 2.16120 28. RY*( 7) C 1 0.00001 2.15992 29. RY*( 8) C 1 0.00001 1.83152 30. RY*( 9) C 1 0.00001 1.83151 31. RY*( 10) C 1 0.00000 3.88486 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00006 2.17032 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77215 36. RY*( 1) H 3 0.00050 0.46983 37. RY*( 2) H 3 0.00006 2.17032 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77215 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00006 2.17032 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77215 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91435 47. RY*( 4) C 5 0.00027 0.83222 48. RY*( 5) C 5 0.00001 2.16129 49. RY*( 6) C 5 0.00001 2.16120 50. RY*( 7) C 5 0.00001 2.15992 51. RY*( 8) C 5 0.00001 1.83152 52. RY*( 9) C 5 0.00001 1.83151 53. RY*( 10) C 5 0.00000 3.88486 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00006 2.17032 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77215 58. RY*( 1) H 7 0.00050 0.46983 59. RY*( 2) H 7 0.00006 2.17032 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77215 62. RY*( 1) H 8 0.00050 0.46983 63. RY*( 2) H 8 0.00006 2.17032 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77215 66. RY*( 1) C 9 0.00304 0.69103 67. RY*( 2) C 9 0.00304 0.69103 68. RY*( 3) C 9 0.00145 0.91435 69. RY*( 4) C 9 0.00027 0.83222 70. RY*( 5) C 9 0.00001 2.16129 71. RY*( 6) C 9 0.00001 2.16120 72. RY*( 7) C 9 0.00001 2.15992 73. RY*( 8) C 9 0.00001 1.83152 74. RY*( 9) C 9 0.00001 1.83151 75. RY*( 10) C 9 0.00000 3.88486 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00006 2.17032 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77215 80. RY*( 1) H 11 0.00050 0.46983 81. RY*( 2) H 11 0.00006 2.17032 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77215 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00006 2.17032 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77215 88. RY*( 1) C 13 0.00304 0.69103 89. RY*( 2) C 13 0.00304 0.69103 90. RY*( 3) C 13 0.00145 0.91435 91. RY*( 4) C 13 0.00027 0.83222 92. RY*( 5) C 13 0.00001 2.16129 93. RY*( 6) C 13 0.00001 2.16120 94. RY*( 7) C 13 0.00001 2.15992 95. RY*( 8) C 13 0.00001 1.83152 96. RY*( 9) C 13 0.00001 1.83151 97. RY*( 10) C 13 0.00000 3.88486 98. RY*( 1) H 14 0.00050 0.46983 99. RY*( 2) H 14 0.00006 2.17032 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77215 102. RY*( 1) H 15 0.00050 0.46983 103. RY*( 2) H 15 0.00006 2.17032 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77215 106. RY*( 1) H 16 0.00050 0.46983 107. RY*( 2) H 16 0.00006 2.17032 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77215 110. RY*( 1) N 17 0.00070 1.71275 111. RY*( 2) N 17 0.00070 1.71275 112. RY*( 3) N 17 0.00062 1.57222 113. RY*( 4) N 17 0.00058 2.12472 114. RY*( 5) N 17 0.00058 2.12472 115. RY*( 6) N 17 0.00058 2.12472 116. RY*( 7) N 17 0.00022 0.78943 117. RY*( 8) N 17 0.00022 0.78943 118. RY*( 9) N 17 0.00022 0.78943 119. RY*( 10) N 17 0.00000 3.84429 120. BD*( 1) C 1 - H 2 0.00459 0.27785 121. BD*( 1) C 1 - H 3 0.00459 0.27785 122. BD*( 1) C 1 - H 4 0.00459 0.27785 123. BD*( 1) C 1 - N 17 0.01803 0.06153 124. BD*( 1) C 5 - H 6 0.00459 0.27785 125. BD*( 1) C 5 - H 7 0.00459 0.27785 126. BD*( 1) C 5 - H 8 0.00459 0.27785 127. BD*( 1) C 5 - N 17 0.01803 0.06153 128. BD*( 1) C 9 - H 10 0.00459 0.27785 129. BD*( 1) C 9 - H 11 0.00459 0.27785 130. BD*( 1) C 9 - H 12 0.00459 0.27785 131. BD*( 1) C 9 - N 17 0.01803 0.06153 132. BD*( 1) C 13 - H 14 0.00459 0.27785 133. BD*( 1) C 13 - H 15 0.00459 0.27785 134. BD*( 1) C 13 - H 16 0.00459 0.27785 135. BD*( 1) C 13 - N 17 0.01803 0.06153 ------------------------------- Total Lewis 41.82964 ( 99.5944%) Valence non-Lewis 0.12715 ( 0.3027%) Rydberg non-Lewis 0.04320 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0009 -0.0008 34.6123 34.6123 34.6124 Low frequencies --- 216.3622 315.8051 315.8051 Diagonal vibrational polarizability: 1.3865842 1.3865842 1.3865842 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 216.3622 315.7324 315.7324 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0278 0.0607 0.0607 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.01 2 1 -0.20 0.20 0.00 0.17 -0.17 0.03 -0.25 0.25 0.02 3 1 0.00 -0.20 0.20 0.00 0.14 -0.14 -0.03 -0.24 0.24 4 1 0.20 0.00 -0.20 -0.18 -0.03 0.18 0.21 0.01 -0.22 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 -0.01 6 1 -0.20 0.00 -0.20 -0.18 -0.03 -0.18 0.21 0.01 0.22 7 1 0.20 -0.20 0.00 0.17 -0.18 -0.03 -0.25 0.25 -0.02 8 1 0.00 0.20 0.20 -0.01 0.14 0.14 -0.03 -0.24 -0.24 9 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.02 10 1 0.00 0.20 -0.20 0.00 -0.22 0.22 0.03 -0.18 0.18 11 1 0.20 0.00 0.20 -0.24 0.03 -0.24 -0.14 -0.01 -0.14 12 1 -0.20 -0.20 0.00 0.25 0.25 -0.02 0.18 0.17 0.03 13 6 0.00 0.00 0.00 0.00 0.02 0.01 0.02 0.00 -0.02 14 1 0.00 -0.20 -0.20 0.01 -0.21 -0.21 0.03 -0.18 -0.18 15 1 -0.20 0.00 0.20 -0.24 0.03 0.24 -0.14 -0.01 0.14 16 1 0.20 0.20 0.00 0.24 0.25 0.02 0.18 0.17 -0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 315.7324 363.3828 363.3828 Red. masses -- 1.0333 2.3576 2.3576 Frc consts -- 0.0607 0.1834 0.1834 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.15 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.21 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.15 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.21 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 10 1 0.03 0.21 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 11 1 0.21 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.15 12 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 13 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 14 1 -0.03 -0.22 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 15 1 -0.22 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.15 16 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6369 457.6369 457.6369 Red. masses -- 2.3730 2.3730 2.3730 Frc consts -- 0.2928 0.2928 0.2928 IR Inten -- 0.2625 0.2625 0.2625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 -0.01 0.00 0.00 0.23 3 1 0.00 0.01 -0.16 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.02 -0.15 0.02 -0.30 -0.15 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.03 0.15 0.03 -0.30 0.15 0.21 0.20 0.02 7 1 -0.13 -0.12 0.29 0.17 -0.17 0.01 0.01 0.01 0.21 8 1 0.01 0.02 0.16 0.30 -0.02 -0.14 0.20 0.21 0.02 9 6 0.10 0.09 0.00 -0.06 0.07 0.16 0.11 -0.11 0.02 10 1 0.30 0.02 -0.15 0.02 -0.02 0.15 0.19 -0.21 0.03 11 1 0.03 0.29 0.14 0.02 -0.01 0.16 0.21 -0.21 0.02 12 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 13 6 0.09 0.09 0.00 -0.06 0.07 -0.16 -0.11 0.11 0.02 14 1 0.29 0.03 0.15 0.02 -0.01 -0.15 -0.21 0.21 0.02 15 1 0.02 0.30 -0.14 0.01 -0.01 -0.16 -0.21 0.19 0.03 16 1 0.17 0.17 0.01 -0.13 0.13 -0.28 -0.01 0.00 0.22 17 7 -0.10 -0.11 0.00 -0.11 0.10 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.8268 943.0793 943.0793 Red. masses -- 4.0387 2.6878 2.6878 Frc consts -- 1.2884 1.4085 1.4085 IR Inten -- 0.0000 21.4215 21.4215 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.06 0.06 -0.01 0.13 0.13 0.15 2 1 0.15 0.15 0.13 0.23 0.23 0.30 0.04 0.04 -0.02 3 1 0.13 0.15 0.15 -0.12 -0.14 0.00 0.10 0.15 0.10 4 1 0.15 0.13 0.15 -0.15 -0.13 0.00 0.14 0.10 0.10 5 6 -0.15 -0.15 0.15 -0.13 -0.13 0.08 0.06 0.06 -0.12 6 1 -0.15 -0.13 0.15 0.02 0.03 0.07 0.20 0.16 -0.08 7 1 -0.15 -0.15 0.13 -0.20 -0.20 0.23 -0.11 -0.11 0.21 8 1 -0.13 -0.15 0.15 0.04 0.03 0.06 0.16 0.20 -0.08 9 6 0.15 -0.15 -0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 10 1 0.13 -0.15 -0.15 0.00 -0.04 0.10 0.27 -0.16 -0.20 11 1 0.15 -0.13 -0.15 0.13 -0.17 -0.04 -0.10 0.22 0.22 12 1 0.15 -0.15 -0.13 -0.24 0.19 0.27 0.01 0.16 0.09 13 6 -0.15 0.15 -0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 14 1 -0.13 0.15 -0.15 -0.16 0.13 -0.04 0.22 -0.10 0.22 15 1 -0.15 0.13 -0.15 -0.04 0.00 0.11 -0.16 0.27 -0.20 16 1 -0.15 0.15 -0.13 0.19 -0.24 0.26 0.16 0.01 0.09 17 7 0.00 0.00 0.00 0.05 0.06 -0.22 -0.16 -0.16 -0.08 13 14 15 T2 T1 T1 Frequencies -- 943.0793 1080.1829 1080.1829 Red. masses -- 2.6878 1.1939 1.1939 Frc consts -- 1.4085 0.8208 0.8208 IR Inten -- 21.4215 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.02 0.04 -0.06 0.04 -0.02 -0.03 2 1 -0.08 0.09 0.00 0.24 0.18 0.29 0.03 0.16 0.13 3 1 -0.26 -0.14 -0.22 -0.08 -0.18 0.06 -0.21 -0.16 -0.14 4 1 0.14 0.26 0.22 -0.24 -0.21 -0.06 -0.02 0.08 0.14 5 6 0.04 -0.04 0.00 0.02 0.04 0.06 0.04 -0.02 0.03 6 1 0.14 0.26 -0.22 -0.24 -0.21 0.06 -0.02 0.08 -0.14 7 1 -0.09 0.08 0.00 0.24 0.18 -0.29 0.03 0.16 -0.13 8 1 -0.26 -0.14 0.22 -0.08 -0.18 -0.06 -0.21 -0.16 0.14 9 6 -0.10 0.10 0.14 -0.02 -0.04 0.03 -0.04 0.02 -0.06 10 1 -0.14 0.18 0.10 0.08 0.02 -0.14 0.21 -0.24 -0.06 11 1 -0.18 0.14 0.10 -0.16 0.21 0.14 0.18 -0.08 0.06 12 1 0.04 -0.04 -0.12 0.16 -0.03 -0.13 -0.18 0.24 0.29 13 6 -0.10 0.10 -0.14 -0.02 -0.04 -0.03 -0.04 0.02 0.06 14 1 -0.14 0.18 -0.10 0.08 0.02 0.14 0.21 -0.24 0.06 15 1 -0.18 0.14 -0.10 -0.16 0.21 -0.14 0.18 -0.08 -0.06 16 1 0.04 -0.04 0.12 0.16 -0.02 0.13 -0.18 0.24 -0.29 17 7 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.1829 1187.6534 1187.6534 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8208 1.0820 1.0820 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.03 0.03 -0.07 0.06 -0.06 0.00 2 1 0.11 -0.11 0.00 0.19 0.20 0.25 -0.11 0.11 0.00 3 1 0.23 0.11 0.22 -0.12 -0.20 0.00 -0.21 -0.11 -0.23 4 1 -0.11 -0.23 -0.22 -0.19 -0.12 0.00 0.11 0.21 0.23 5 6 0.05 -0.05 0.00 -0.03 -0.03 -0.07 -0.06 0.06 0.00 6 1 0.11 0.23 -0.22 0.19 0.12 0.00 -0.11 -0.21 0.23 7 1 -0.11 0.11 0.00 -0.19 -0.20 0.25 0.11 -0.11 0.00 8 1 -0.23 -0.11 0.22 0.12 0.20 0.00 0.21 0.11 -0.23 9 6 0.05 0.05 0.00 0.03 -0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 0.22 -0.12 0.20 0.00 -0.21 0.11 0.23 11 1 0.11 -0.23 -0.22 -0.19 0.12 0.00 0.11 -0.21 -0.23 12 1 -0.11 -0.11 0.00 0.19 -0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 -0.03 0.03 0.07 -0.06 -0.06 0.00 14 1 0.23 -0.11 0.22 0.12 -0.20 0.00 0.21 -0.11 0.23 15 1 -0.11 0.23 -0.22 0.19 -0.12 0.00 -0.11 0.21 -0.23 16 1 0.11 0.11 0.00 -0.19 0.20 -0.25 0.11 0.11 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6253 1305.6253 1305.6253 Red. masses -- 2.0709 2.0709 2.0709 Frc consts -- 2.0799 2.0799 2.0799 IR Inten -- 1.0678 1.0678 1.0678 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.20 0.21 0.00 -0.20 -0.20 -0.24 0.06 0.05 0.02 3 1 -0.21 -0.08 -0.28 0.09 0.26 -0.08 -0.09 -0.10 0.02 4 1 0.07 0.20 0.28 0.26 0.09 -0.07 -0.10 -0.10 0.01 5 6 0.08 -0.08 0.00 0.00 -0.01 0.09 0.06 0.06 0.04 6 1 0.08 0.20 -0.28 -0.16 -0.03 -0.06 -0.23 -0.13 -0.05 7 1 -0.20 0.20 0.00 0.14 0.14 -0.19 0.16 0.15 -0.15 8 1 -0.21 -0.08 0.28 -0.03 -0.17 -0.05 -0.13 -0.23 -0.05 9 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 10 1 -0.12 0.17 -0.03 0.00 0.19 -0.14 -0.21 0.13 0.25 11 1 -0.17 0.11 -0.04 -0.24 0.12 0.01 0.01 -0.18 -0.29 12 1 0.11 -0.11 -0.09 0.23 -0.11 -0.22 -0.15 -0.24 -0.06 13 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 14 1 -0.12 0.17 0.03 0.12 -0.23 0.01 -0.18 0.01 -0.29 15 1 -0.17 0.11 0.04 0.19 0.00 -0.14 0.14 -0.22 0.25 16 1 0.11 -0.11 0.09 -0.11 0.22 -0.22 -0.25 -0.14 -0.06 17 7 -0.16 0.16 0.00 0.04 0.05 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.7754 1455.7754 1455.7754 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4264 1.4264 1.4264 IR Inten -- 5.9090 5.9090 5.9090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 -0.01 0.00 -0.03 -0.03 -0.02 2 1 0.17 0.17 0.36 -0.02 0.02 0.01 0.09 0.09 0.20 3 1 0.35 0.16 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.16 0.35 0.17 0.00 0.02 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 -0.01 0.00 0.03 0.03 -0.03 6 1 0.14 0.31 -0.16 0.00 0.01 -0.02 -0.14 -0.27 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 0.00 -0.12 -0.12 0.25 8 1 0.31 0.14 -0.16 -0.01 0.00 0.02 -0.27 -0.14 0.11 9 6 0.01 0.00 0.00 -0.04 0.04 0.04 0.03 -0.03 -0.02 10 1 -0.03 0.01 0.03 0.33 -0.15 -0.17 -0.24 0.13 0.10 11 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 12 1 -0.03 -0.01 0.02 0.16 -0.16 -0.34 -0.10 0.11 0.23 13 6 0.00 0.01 0.00 -0.04 0.04 -0.04 -0.03 0.03 -0.02 14 1 0.00 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 15 1 0.01 -0.02 0.02 0.15 -0.33 0.17 0.13 -0.24 0.10 16 1 -0.01 -0.03 0.01 0.17 -0.17 0.35 0.10 -0.10 0.23 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1489.7745 1489.7745 1489.7745 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3646 1.3646 1.3646 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.00 0.02 0.00 0.02 -0.02 2 1 -0.25 0.25 0.00 0.17 -0.03 0.17 0.11 -0.20 -0.11 3 1 0.14 0.19 -0.07 -0.14 0.12 -0.24 -0.03 -0.23 0.21 4 1 -0.18 -0.14 0.07 0.26 -0.03 -0.29 -0.01 0.14 0.13 5 6 -0.02 0.02 0.00 -0.02 0.00 -0.02 0.00 0.02 0.02 6 1 0.19 0.14 0.07 0.26 -0.03 0.29 -0.01 0.14 -0.13 7 1 0.26 -0.26 0.00 0.17 -0.02 -0.17 0.11 -0.20 0.11 8 1 -0.14 -0.19 -0.07 -0.14 0.12 0.24 -0.03 -0.23 -0.21 9 6 -0.02 -0.02 0.00 0.02 0.00 0.02 0.00 -0.02 0.02 10 1 -0.14 0.19 -0.07 0.14 0.01 -0.12 0.03 0.26 -0.29 11 1 0.18 -0.14 0.07 -0.23 0.03 -0.21 -0.12 -0.14 -0.24 12 1 0.25 0.25 0.00 -0.20 -0.11 0.11 0.02 0.17 0.17 13 6 0.02 0.02 0.00 0.02 0.00 -0.02 0.00 -0.02 -0.02 14 1 0.14 -0.19 -0.07 0.14 0.01 0.13 0.03 0.26 0.29 15 1 -0.19 0.14 0.07 -0.23 0.03 0.21 -0.12 -0.14 0.24 16 1 -0.26 -0.25 0.00 -0.20 -0.11 -0.11 0.02 0.17 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1134 1504.1134 1509.2891 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5764 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.02 0.04 0.04 0.04 2 1 0.25 -0.25 0.00 0.08 0.08 0.17 -0.11 -0.11 -0.24 3 1 -0.15 -0.19 0.06 -0.09 0.18 -0.26 -0.24 -0.11 -0.11 4 1 0.19 0.15 -0.06 0.18 -0.09 -0.26 -0.11 -0.24 -0.11 5 6 0.02 -0.02 0.00 0.01 0.01 0.02 -0.04 -0.04 0.04 6 1 -0.19 -0.15 -0.06 -0.18 0.09 -0.26 0.11 0.24 -0.11 7 1 -0.25 0.25 0.00 -0.08 -0.08 0.17 0.11 0.11 -0.24 8 1 0.15 0.19 0.06 0.09 -0.18 -0.26 0.24 0.11 -0.11 9 6 -0.02 -0.02 0.00 -0.01 0.01 -0.02 0.04 -0.04 -0.04 10 1 -0.15 0.19 -0.06 -0.09 -0.18 0.26 -0.24 0.11 0.11 11 1 0.19 -0.15 0.06 0.18 0.09 0.26 -0.11 0.24 0.11 12 1 0.25 0.25 0.00 0.08 -0.08 -0.17 -0.11 0.11 0.24 13 6 0.02 0.02 0.00 0.01 -0.01 -0.02 -0.04 0.04 -0.04 14 1 0.15 -0.19 -0.06 0.09 0.18 0.26 0.24 -0.11 0.11 15 1 -0.19 0.15 0.06 -0.18 -0.09 0.26 0.11 -0.24 0.11 16 1 -0.25 -0.25 0.00 -0.08 0.08 -0.17 0.11 -0.11 0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.5896 1534.5896 1534.5896 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1812 53.1812 53.1812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 2 1 0.29 -0.30 -0.01 -0.10 -0.08 -0.20 -0.06 -0.06 -0.12 3 1 -0.20 -0.25 0.06 0.11 -0.16 0.27 0.05 -0.11 0.15 4 1 0.23 0.20 -0.05 -0.18 0.09 0.27 -0.11 0.05 0.15 5 6 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.02 6 1 0.24 0.20 0.06 0.14 -0.10 0.24 -0.13 0.07 -0.19 7 1 0.30 -0.29 -0.01 0.07 0.09 -0.17 -0.07 -0.07 0.15 8 1 -0.20 -0.24 -0.05 -0.08 0.16 0.24 0.07 -0.13 -0.19 9 6 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.02 0.02 0.00 10 1 -0.07 -0.13 0.18 -0.08 -0.18 0.25 0.21 -0.23 0.03 11 1 0.12 0.07 0.18 0.14 0.11 0.24 -0.25 0.19 -0.08 12 1 0.07 -0.07 -0.14 0.06 -0.11 -0.18 -0.30 -0.29 0.02 13 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.02 0.02 0.00 14 1 -0.06 -0.12 -0.17 0.11 0.14 0.25 0.19 -0.25 -0.08 15 1 0.11 0.06 -0.17 -0.18 -0.08 0.26 -0.23 0.21 0.03 16 1 0.06 -0.06 0.13 -0.11 0.06 -0.19 -0.29 -0.30 0.02 17 7 -0.04 0.04 0.00 0.00 0.00 -0.05 0.04 0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3088.5087 3088.5087 3088.5087 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7890 5.7890 5.7890 IR Inten -- 1.0700 1.0700 1.0700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 2 1 0.05 0.05 -0.05 -0.22 -0.22 0.24 0.17 0.17 -0.18 3 1 -0.05 0.05 0.05 0.24 -0.23 -0.23 -0.17 0.16 0.16 4 1 0.04 -0.05 0.04 -0.23 0.24 -0.23 0.16 -0.17 0.16 5 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 6 1 0.03 -0.03 -0.03 -0.23 0.25 0.23 -0.16 0.17 0.16 7 1 0.03 0.03 0.03 -0.23 -0.23 -0.24 -0.16 -0.16 -0.17 8 1 -0.04 0.03 -0.03 0.24 -0.23 0.23 0.17 -0.16 0.16 9 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 10 1 -0.23 -0.22 -0.22 -0.04 -0.03 -0.03 0.18 0.17 0.17 11 1 0.22 0.23 -0.22 0.04 0.04 -0.04 -0.17 -0.18 0.17 12 1 0.22 -0.22 0.23 0.04 -0.04 0.04 -0.18 0.18 -0.19 13 6 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.25 -0.24 0.24 -0.04 -0.04 0.04 -0.16 -0.15 0.15 15 1 0.23 0.25 0.23 0.04 0.05 0.04 0.15 0.16 0.15 16 1 0.23 -0.23 -0.25 0.04 -0.04 -0.04 0.16 -0.16 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.6850 3190.4705 3190.4705 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8281 6.6496 6.6496 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.02 -0.01 -0.02 -0.03 0.05 2 1 -0.16 -0.16 0.17 -0.05 -0.06 0.06 0.28 0.28 -0.29 3 1 0.17 -0.16 -0.16 -0.16 0.15 0.15 0.10 -0.11 -0.09 4 1 -0.16 0.17 -0.16 -0.09 0.10 -0.10 -0.18 0.19 -0.17 5 6 -0.01 -0.01 0.01 0.03 -0.02 0.01 -0.02 -0.03 -0.05 6 1 0.16 -0.17 -0.16 -0.12 0.13 0.13 -0.16 0.16 0.15 7 1 0.16 0.16 0.17 -0.05 -0.06 -0.06 0.28 0.28 0.29 8 1 -0.17 0.16 -0.16 -0.19 0.18 -0.18 0.13 -0.13 0.12 9 6 0.01 -0.01 -0.01 -0.03 0.02 -0.05 0.02 0.03 -0.01 10 1 0.17 0.16 0.16 0.16 0.15 0.14 -0.10 -0.10 -0.10 11 1 -0.16 -0.17 0.16 -0.13 -0.13 0.12 -0.15 -0.16 0.16 12 1 -0.16 0.16 -0.17 0.28 -0.28 0.29 0.06 -0.05 0.06 13 6 -0.01 0.01 -0.01 -0.03 0.02 0.05 0.02 0.03 0.01 14 1 -0.17 -0.16 0.16 0.19 0.19 -0.18 -0.13 -0.12 0.13 15 1 0.16 0.17 0.16 -0.10 -0.10 -0.09 -0.18 -0.19 -0.18 16 1 0.16 -0.16 -0.17 0.28 -0.28 -0.29 0.06 -0.05 -0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.4705 3191.3054 3191.3054 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6496 6.6605 6.6605 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 -0.01 -0.03 0.02 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.23 0.22 0.22 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.20 0.21 -0.20 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.20 -0.21 -0.20 -0.20 0.21 0.20 -0.12 0.12 0.11 7 1 -0.02 -0.01 -0.02 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.19 -0.18 0.18 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 6 -0.04 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 0.23 0.22 0.22 0.21 0.20 0.20 -0.12 -0.12 -0.11 11 1 0.20 0.21 -0.20 0.20 0.21 -0.20 0.12 0.12 -0.11 12 1 0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.23 0.23 -0.24 13 6 0.03 0.03 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 14 1 -0.19 -0.18 0.18 -0.21 -0.20 0.20 0.12 0.12 -0.11 15 1 -0.20 -0.21 -0.20 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 16 1 0.02 -0.01 -0.02 0.01 0.01 0.00 0.23 -0.23 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.4389 3195.4389 3195.4389 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6703 6.6703 6.6703 IR Inten -- 0.7810 0.7810 0.7810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.03 0.04 -0.01 -0.02 -0.02 0.04 2 1 0.15 0.15 -0.16 -0.07 -0.06 0.07 0.23 0.23 -0.24 3 1 0.18 -0.17 -0.17 0.20 -0.19 -0.20 0.12 -0.12 -0.11 4 1 0.02 -0.03 0.03 0.25 -0.27 0.26 -0.12 0.13 -0.12 5 6 -0.03 0.00 -0.03 -0.03 0.04 0.01 0.02 0.02 0.04 6 1 0.02 -0.02 -0.03 0.26 -0.27 -0.26 0.12 -0.12 -0.11 7 1 0.15 0.16 0.16 -0.07 -0.06 -0.07 -0.23 -0.23 -0.24 8 1 0.18 -0.17 0.17 0.20 -0.19 0.20 -0.12 0.12 -0.11 9 6 -0.04 -0.03 -0.01 0.00 0.03 -0.03 0.02 -0.02 0.04 10 1 0.27 0.25 0.26 -0.03 -0.02 -0.03 -0.12 -0.12 -0.11 11 1 0.19 0.20 -0.20 -0.17 -0.18 0.16 0.13 0.13 -0.12 12 1 0.06 -0.07 0.07 0.15 -0.15 0.16 -0.23 0.23 -0.24 13 6 -0.04 -0.03 0.01 0.00 0.03 0.03 -0.02 0.02 0.04 14 1 0.27 0.25 -0.26 -0.02 -0.02 0.03 0.12 0.12 -0.12 15 1 0.19 0.20 0.20 -0.17 -0.18 -0.17 -0.12 -0.12 -0.11 16 1 0.06 -0.07 -0.07 0.16 -0.15 -0.16 0.23 -0.23 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.86596 390.86596 390.86596 X 0.14181 0.00000 0.98989 Y 0.98989 0.00000 -0.14181 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22159 0.22159 0.22159 Rotational constants (GHZ): 4.61729 4.61729 4.61729 Zero-point vibrational energy 431974.6 (Joules/Mol) 103.24441 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.30 454.27 454.27 454.27 522.83 (Kelvin) 522.83 658.44 658.44 658.44 1058.69 1356.88 1356.88 1356.88 1554.14 1554.14 1554.14 1708.77 1708.77 1878.50 1878.50 1878.50 2094.53 2094.53 2094.53 2143.45 2143.45 2143.45 2164.08 2164.08 2171.53 2207.93 2207.93 2207.93 4443.67 4443.67 4443.67 4453.99 4590.37 4590.37 4590.37 4591.57 4591.57 4597.52 4597.52 4597.52 Zero-point correction= 0.164530 (Hartree/Particle) Thermal correction to Energy= 0.171012 Thermal correction to Enthalpy= 0.171957 Thermal correction to Gibbs Free Energy= 0.138159 Sum of electronic and zero-point Energies= -214.016796 Sum of electronic and thermal Energies= -214.010314 Sum of electronic and thermal Enthalpies= -214.009370 Sum of electronic and thermal Free Energies= -214.043168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.312 24.599 71.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.535 18.638 11.653 Vibration 1 0.645 1.816 1.989 Vibration 2 0.703 1.644 1.332 Vibration 3 0.703 1.644 1.332 Vibration 4 0.703 1.644 1.332 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.282753D-63 -63.548593 -146.326043 Total V=0 0.134895D+13 12.129995 27.930346 Vib (Bot) 0.154719D-74 -74.810456 -172.257441 Vib (Bot) 1 0.915609D+00 -0.038290 -0.088166 Vib (Bot) 2 0.596897D+00 -0.224101 -0.516012 Vib (Bot) 3 0.596897D+00 -0.224101 -0.516012 Vib (Bot) 4 0.596897D+00 -0.224101 -0.516012 Vib (Bot) 5 0.503261D+00 -0.298206 -0.686646 Vib (Bot) 6 0.503261D+00 -0.298206 -0.686646 Vib (Bot) 7 0.372391D+00 -0.429000 -0.987810 Vib (Bot) 8 0.372391D+00 -0.429000 -0.987810 Vib (Bot) 9 0.372391D+00 -0.429000 -0.987810 Vib (V=0) 0.738129D+01 0.868132 1.998949 Vib (V=0) 1 0.154324D+01 0.188432 0.433881 Vib (V=0) 2 0.127864D+01 0.106749 0.245800 Vib (V=0) 3 0.127864D+01 0.106749 0.245800 Vib (V=0) 4 0.127864D+01 0.106749 0.245800 Vib (V=0) 5 0.120942D+01 0.082576 0.190138 Vib (V=0) 6 0.120942D+01 0.082576 0.190138 Vib (V=0) 7 0.112344D+01 0.050549 0.116394 Vib (V=0) 8 0.112344D+01 0.050549 0.116394 Vib (V=0) 9 0.112344D+01 0.050549 0.116394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728965D+04 3.862707 8.894211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000051837 2 1 0.000000000 -0.000049087 0.000040835 3 1 0.000042510 0.000024543 0.000040835 4 1 -0.000042510 0.000024543 0.000040835 5 6 0.000000000 0.000048872 0.000017279 6 1 0.000042510 -0.000030318 -0.000036751 7 1 0.000000000 -0.000054862 0.000032668 8 1 -0.000042510 -0.000030318 -0.000036751 9 6 -0.000042325 -0.000024436 0.000017279 10 1 0.000047512 0.000027431 0.000032668 11 1 0.000047512 -0.000021656 -0.000036751 12 1 0.000005001 0.000051974 -0.000036751 13 6 0.000042325 -0.000024436 0.000017279 14 1 -0.000047512 -0.000021656 -0.000036751 15 1 -0.000047512 0.000027431 0.000032668 16 1 -0.000005001 0.000051974 -0.000036751 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054862 RMS 0.000034206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00400 0.00400 0.00400 0.01091 Eigenvalues --- 0.01091 0.01728 0.01728 0.01728 0.05314 Eigenvalues --- 0.06414 0.06414 0.06414 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10848 0.10848 Eigenvalues --- 0.10848 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19525 0.19525 0.19525 0.23887 Eigenvalues --- 0.42325 0.42325 0.42325 0.61517 0.66957 Eigenvalues --- 0.66957 0.66957 0.77954 0.77954 0.77954 Eigenvalues --- 0.90675 0.90675 0.90675 0.94152 0.94152 Angle between quadratic step and forces= 38.68 degrees. ClnCor: largest displacement from symmetrization is 5.23D-12 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.40D-15 for atom 16. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85245 -0.00005 0.00000 0.00007 0.00007 2.85253 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.94911 -0.00005 0.00000 -0.00030 -0.00030 1.94881 Z2 3.51946 0.00004 0.00000 0.00069 0.00069 3.52015 X3 -1.68798 0.00004 0.00000 0.00026 0.00026 -1.68772 Y3 -0.97455 0.00002 0.00000 0.00015 0.00015 -0.97441 Z3 3.51946 0.00004 0.00000 0.00069 0.00069 3.52015 X4 1.68798 -0.00004 0.00000 -0.00026 -0.00026 1.68772 Y4 -0.97455 0.00002 0.00000 0.00015 0.00015 -0.97441 Z4 3.51946 0.00004 0.00000 0.00069 0.00069 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68932 0.00005 0.00000 -0.00007 -0.00007 -2.68939 Z5 -0.95082 0.00002 0.00000 -0.00002 -0.00002 -0.95084 X6 -1.68798 0.00004 0.00000 0.00026 0.00026 -1.68772 Y6 -3.64303 -0.00003 0.00000 -0.00060 -0.00060 -3.64364 Z6 -0.25433 -0.00004 0.00000 -0.00037 -0.00037 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66848 -0.00005 0.00000 -0.00075 -0.00075 -2.66923 Z7 -3.01079 0.00003 0.00000 0.00005 0.00005 -3.01074 X8 1.68798 -0.00004 0.00000 -0.00026 -0.00026 1.68772 Y8 -3.64303 -0.00003 0.00000 -0.00060 -0.00060 -3.64364 Z8 -0.25433 -0.00004 0.00000 -0.00037 -0.00037 -0.25471 X9 2.32902 -0.00004 0.00000 0.00006 0.00006 2.32908 Y9 1.34466 -0.00002 0.00000 0.00003 0.00003 1.34469 Z9 -0.95082 0.00002 0.00000 -0.00002 -0.00002 -0.95084 X10 2.31097 0.00005 0.00000 0.00065 0.00065 2.31162 Y10 1.33424 0.00003 0.00000 0.00038 0.00038 1.33461 Z10 -3.01079 0.00003 0.00000 0.00005 0.00005 -3.01074 X11 2.31097 0.00005 0.00000 0.00065 0.00065 2.31162 Y11 3.28335 -0.00002 0.00000 0.00008 0.00008 3.28343 Z11 -0.25433 -0.00004 0.00000 -0.00037 -0.00037 -0.25471 X12 3.99895 0.00001 0.00000 0.00040 0.00040 3.99934 Y12 0.35968 0.00005 0.00000 0.00052 0.00052 0.36021 Z12 -0.25433 -0.00004 0.00000 -0.00037 -0.00037 -0.25471 X13 -2.32902 0.00004 0.00000 -0.00006 -0.00006 -2.32908 Y13 1.34466 -0.00002 0.00000 0.00003 0.00003 1.34469 Z13 -0.95082 0.00002 0.00000 -0.00002 -0.00002 -0.95084 X14 -2.31097 -0.00005 0.00000 -0.00065 -0.00065 -2.31162 Y14 3.28335 -0.00002 0.00000 0.00008 0.00008 3.28343 Z14 -0.25433 -0.00004 0.00000 -0.00037 -0.00037 -0.25471 X15 -2.31097 -0.00005 0.00000 -0.00065 -0.00065 -2.31162 Y15 1.33424 0.00003 0.00000 0.00038 0.00038 1.33461 Z15 -3.01079 0.00003 0.00000 0.00005 0.00005 -3.01074 X16 -3.99895 -0.00001 0.00000 -0.00040 -0.00040 -3.99934 Y16 0.35968 0.00005 0.00000 0.00052 0.00052 0.36021 Z16 -0.25433 -0.00004 0.00000 -0.00037 -0.00037 -0.25471 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-2.493906D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:11:49 2019.