Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12236. 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\dz417\Desktop\3rdyearlab\N(CH3)3 FRQ3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=grid=ultr afine ---------------------------------------------------------------------- 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=-5,75=-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; ----------- n(bh3) frq3 ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87154 0.87154 0.87154 H 0.23306 1.49638 1.49638 H 1.49638 0.23306 1.49638 H 1.49638 1.49638 0.23306 C -0.87154 -0.87154 0.87154 H -1.49638 -0.23306 1.49638 H -1.49638 -1.49638 0.23306 H -0.23306 -1.49638 1.49638 C -0.87154 0.87154 -0.87154 H -0.23306 1.49638 -1.49638 H -1.49638 0.23306 -1.49638 H -1.49638 1.49638 -0.23306 C 0.87154 -0.87154 -0.87154 H 0.23306 -1.49638 -1.49638 H 1.49638 -0.23306 -1.49638 H 1.49638 -1.49638 -0.23306 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 0.871536 0.871536 0.871536 2 1 0 0.233058 1.496383 1.496383 3 1 0 1.496383 0.233058 1.496383 4 1 0 1.496383 1.496383 0.233058 5 6 0 -0.871536 -0.871536 0.871536 6 1 0 -1.496383 -0.233058 1.496383 7 1 0 -1.496383 -1.496383 0.233058 8 1 0 -0.233058 -1.496383 1.496383 9 6 0 -0.871536 0.871536 -0.871536 10 1 0 -0.233058 1.496383 -1.496383 11 1 0 -1.496383 0.233058 -1.496383 12 1 0 -1.496383 1.496383 -0.233058 13 6 0 0.871536 -0.871536 -0.871536 14 1 0 0.233058 -1.496383 -1.496383 15 1 0 1.496383 -0.233058 -1.496383 16 1 0 1.496383 -1.496383 -0.233058 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090193 0.000000 3 H 1.090193 1.786611 0.000000 4 H 1.090193 1.786611 1.786611 0.000000 5 C 2.465076 2.686560 2.686560 3.409067 0.000000 6 H 2.686560 2.445799 3.028847 3.680164 1.090193 7 H 3.409067 3.680164 3.680164 4.232410 1.090193 8 H 2.686560 3.028847 2.445799 3.680164 1.090193 9 C 2.465076 2.686560 3.409067 2.686560 2.465076 10 H 2.686560 3.028847 3.680164 2.445799 3.409067 11 H 3.409067 3.680164 4.232410 3.680164 2.686560 12 H 2.686560 2.445799 3.680164 3.028847 2.686560 13 C 2.465076 3.409067 2.686560 2.686560 2.465076 14 H 3.409067 4.232410 3.680164 3.680164 2.686560 15 H 2.686560 3.680164 3.028847 2.445799 3.409067 16 H 2.686560 3.680164 2.445799 3.028847 2.686560 17 N 1.509545 2.129000 2.129000 2.129000 1.509545 6 7 8 9 10 6 H 0.000000 7 H 1.786611 0.000000 8 H 1.786611 1.786611 0.000000 9 C 2.686560 2.686560 3.409067 0.000000 10 H 3.680164 3.680164 4.232410 1.090193 0.000000 11 H 3.028847 2.445799 3.680164 1.090193 1.786611 12 H 2.445799 3.028847 3.680164 1.090193 1.786611 13 C 3.409067 2.686560 2.686560 2.465076 2.686560 14 H 3.680164 2.445799 3.028847 2.686560 3.028847 15 H 4.232410 3.680164 3.680164 2.686560 2.445799 16 H 3.680164 3.028847 2.445799 3.409067 3.680164 17 N 2.129000 2.129000 2.129000 1.509545 2.129000 11 12 13 14 15 11 H 0.000000 12 H 1.786611 0.000000 13 C 2.686560 3.409067 0.000000 14 H 2.445799 3.680164 1.090193 0.000000 15 H 3.028847 3.680164 1.090193 1.786611 0.000000 16 H 3.680164 4.232410 1.090193 1.786611 1.786611 17 N 2.129000 2.129000 1.509545 2.129000 2.129000 16 17 16 H 0.000000 17 N 2.129000 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 0.871536 0.871536 0.871536 2 1 0 0.233058 1.496383 1.496383 3 1 0 1.496383 0.233058 1.496383 4 1 0 1.496383 1.496383 0.233058 5 6 0 -0.871536 -0.871536 0.871536 6 1 0 -1.496383 -0.233058 1.496383 7 1 0 -1.496383 -1.496383 0.233058 8 1 0 -0.233058 -1.496383 1.496383 9 6 0 -0.871536 0.871536 -0.871536 10 1 0 -0.233058 1.496383 -1.496383 11 1 0 -1.496383 0.233058 -1.496383 12 1 0 -1.496383 1.496383 -0.233058 13 6 0 0.871536 -0.871536 -0.871536 14 1 0 0.233058 -1.496383 -1.496383 15 1 0 1.496383 -0.233058 -1.496383 16 1 0 1.496383 -1.496383 -0.233058 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168485 4.6168485 4.6168485 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 213.0777913211 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -214.181284174 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -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=52710525. 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= 1.78D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.25D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.59D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.14D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.65D-14 4.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.36D-15 Solved reduced A of dimension 87 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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06866 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67851 0.67851 0.67851 0.67960 Alpha virt. eigenvalues -- 0.73000 0.73117 0.73117 0.73117 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77914 0.77914 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27489 1.27489 1.27489 1.30283 Alpha virt. eigenvalues -- 1.30283 1.30283 1.58810 1.61871 1.61871 Alpha virt. eigenvalues -- 1.61871 1.63904 1.63904 1.69270 1.69270 Alpha virt. eigenvalues -- 1.69270 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86848 1.90596 1.91313 Alpha virt. eigenvalues -- 1.91313 1.91313 1.92354 1.92354 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40717 2.40717 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47224 2.47832 2.47832 2.47832 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66402 2.71255 2.71255 2.75261 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95976 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03756 3.20519 3.20519 3.20519 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23321 3.32438 3.32438 3.96305 Alpha virt. eigenvalues -- 4.31122 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41434 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 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00196 0.00096 0.00108 23 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 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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4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 96 97 98 99 100 96 3S 0.29848 97 3PX 0.00000 0.07120 98 3PY 0.00000 0.00000 0.07120 99 3PZ 0.00000 0.00000 0.00000 0.07120 100 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 101 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 102 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.04380 0.02592 0.01813 0.01813 -0.00027 107 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 108 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 109 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 110 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 111 15 H 1S 0.04380 0.01813 0.02592 0.01813 -0.00084 112 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 113 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 114 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 115 3PZ 0.00053 0.00024 0.00019 0.00007 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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 0.00062 0.00062 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 0.09196 0.10133 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 0.09196 0.10133 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 0.09196 0.10133 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 2.05981 122 2S -0.02646 0.40081 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 0.38783 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 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 0.64214 127 3PX 0.00000 0.18061 128 3PY 0.00000 0.00000 0.18061 129 3PZ 0.00000 0.00000 0.00000 0.18061 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 0.69693 4 2PY 0.69693 5 2PZ 0.69693 6 3S 0.60782 7 3PX 0.27016 8 3PY 0.27016 9 3PZ 0.27016 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28075 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28075 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28075 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69693 34 2PY 0.69693 35 2PZ 0.69693 36 3S 0.60782 37 3PX 0.27016 38 3PY 0.27016 39 3PZ 0.27016 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28075 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28075 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28075 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69693 64 2PY 0.69693 65 2PZ 0.69693 66 3S 0.60782 67 3PX 0.27016 68 3PY 0.27016 69 3PZ 0.27016 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69693 94 2PY 0.69693 95 2PZ 0.69693 96 3S 0.60782 97 3PX 0.27016 98 3PY 0.27016 99 3PZ 0.27016 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28075 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28075 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77961 123 2PX 0.82466 124 2PY 0.82466 125 2PZ 0.82466 126 3S 0.88682 127 3PX 0.41433 128 3PY 0.41433 129 3PZ 0.41433 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 4.928651 0.390115 0.390115 0.390115 -0.045904 -0.002988 2 H 0.390115 0.499901 -0.023035 -0.023035 -0.002988 0.003155 3 H 0.390115 -0.023035 0.499901 -0.023035 -0.002988 -0.000389 4 H 0.390115 -0.023035 -0.023035 0.499901 0.003861 0.000010 5 C -0.045904 -0.002988 -0.002988 0.003861 4.928651 0.390115 6 H -0.002988 0.003155 -0.000389 0.000010 0.390115 0.499901 7 H 0.003861 0.000010 0.000010 -0.000192 0.390115 -0.023035 8 H -0.002988 -0.000389 0.003155 0.000010 0.390115 -0.023035 9 C -0.045904 -0.002988 0.003861 -0.002988 -0.045904 -0.002988 10 H -0.002988 -0.000389 0.000010 0.003155 0.003861 0.000010 11 H 0.003861 0.000010 -0.000192 0.000010 -0.002988 -0.000389 12 H -0.002988 0.003155 0.000010 -0.000389 -0.002988 0.003155 13 C -0.045904 0.003861 -0.002988 -0.002988 -0.045904 0.003861 14 H 0.003861 -0.000192 0.000010 0.000010 -0.002988 0.000010 15 H -0.002988 0.000010 -0.000389 0.003155 0.003861 -0.000192 16 H -0.002988 0.000010 0.003155 -0.000389 -0.002988 0.000010 17 N 0.240644 -0.028838 -0.028838 -0.028838 0.240644 -0.028838 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045904 -0.002988 0.003861 -0.002988 2 H 0.000010 -0.000389 -0.002988 -0.000389 0.000010 0.003155 3 H 0.000010 0.003155 0.003861 0.000010 -0.000192 0.000010 4 H -0.000192 0.000010 -0.002988 0.003155 0.000010 -0.000389 5 C 0.390115 0.390115 -0.045904 0.003861 -0.002988 -0.002988 6 H -0.023035 -0.023035 -0.002988 0.000010 -0.000389 0.003155 7 H 0.499901 -0.023035 -0.002988 0.000010 0.003155 -0.000389 8 H -0.023035 0.499901 0.003861 -0.000192 0.000010 0.000010 9 C -0.002988 0.003861 4.928651 0.390115 0.390115 0.390115 10 H 0.000010 -0.000192 0.390115 0.499901 -0.023035 -0.023035 11 H 0.003155 0.000010 0.390115 -0.023035 0.499901 -0.023035 12 H -0.000389 0.000010 0.390115 -0.023035 -0.023035 0.499901 13 C -0.002988 -0.002988 -0.045904 -0.002988 -0.002988 0.003861 14 H 0.003155 -0.000389 -0.002988 -0.000389 0.003155 0.000010 15 H 0.000010 0.000010 -0.002988 0.003155 -0.000389 0.000010 16 H -0.000389 0.003155 0.003861 0.000010 0.000010 -0.000192 17 N -0.028838 -0.028838 0.240644 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045904 0.003861 -0.002988 -0.002988 0.240644 2 H 0.003861 -0.000192 0.000010 0.000010 -0.028838 3 H -0.002988 0.000010 -0.000389 0.003155 -0.028838 4 H -0.002988 0.000010 0.003155 -0.000389 -0.028838 5 C -0.045904 -0.002988 0.003861 -0.002988 0.240644 6 H 0.003861 0.000010 -0.000192 0.000010 -0.028838 7 H -0.002988 0.003155 0.000010 -0.000389 -0.028838 8 H -0.002988 -0.000389 0.000010 0.003155 -0.028838 9 C -0.045904 -0.002988 -0.002988 0.003861 0.240644 10 H -0.002988 -0.000389 0.003155 0.000010 -0.028838 11 H -0.002988 0.003155 -0.000389 0.000010 -0.028838 12 H 0.003861 0.000010 0.000010 -0.000192 -0.028838 13 C 4.928651 0.390115 0.390115 0.390115 0.240644 14 H 0.390115 0.499901 -0.023035 -0.023035 -0.028838 15 H 0.390115 -0.023035 0.499901 -0.023035 -0.028838 16 H 0.390115 -0.023035 -0.023035 0.499901 -0.028838 17 N 0.240644 -0.028838 -0.028838 -0.028838 6.780670 Mulliken charges: 1 1 C -0.195579 2 H 0.181626 3 H 0.181626 4 H 0.181626 5 C -0.195579 6 H 0.181626 7 H 0.181626 8 H 0.181626 9 C -0.195579 10 H 0.181626 11 H 0.181626 12 H 0.181626 13 C -0.195579 14 H 0.181626 15 H 0.181626 16 H 0.181626 17 N -0.397191 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349298 5 C 0.349298 9 C 0.349298 13 C 0.349298 17 N -0.397191 APT charges: 1 1 C 0.190844 2 H 0.049942 3 H 0.049942 4 H 0.049942 5 C 0.190844 6 H 0.049942 7 H 0.049942 8 H 0.049942 9 C 0.190844 10 H 0.049942 11 H 0.049942 12 H 0.049942 13 C 0.190844 14 H 0.049942 15 H 0.049942 16 H 0.049942 17 N -0.362674 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340668 5 C 0.340668 9 C 0.340668 13 C 0.340668 17 N -0.362674 Electronic spatial extent (au): = 447.1640 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= -25.8374 YY= -25.8374 ZZ= -25.8374 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= 0.9851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1116 YYYY= -181.1116 ZZZZ= -181.1116 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9890 XXZZ= -53.9890 YYZZ= -53.9890 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130777913211D+02 E-N=-9.116159316329D+02 KE= 2.120108616047D+02 Symmetry A KE= 8.621753438126D+01 Symmetry B1 KE= 4.193110907447D+01 Symmetry B2 KE= 4.193110907447D+01 Symmetry B3 KE= 4.193110907447D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648788 21.960539 2 (T2)--O -10.414355 15.884883 3 (T2)--O -10.414355 15.884883 4 (T2)--O -10.414355 15.884883 5 (A1)--O -10.414336 15.880952 6 (A1)--O -1.196372 1.779364 7 (T2)--O -0.925521 1.425035 8 (T2)--O -0.925521 1.425035 9 (T2)--O -0.925521 1.425035 10 (A1)--O -0.807441 1.477556 11 (T2)--O -0.698922 1.209717 12 (T2)--O -0.698922 1.209717 13 (T2)--O -0.698922 1.209717 14 (E)--O -0.622457 1.005178 15 (E)--O -0.622457 1.005178 16 (T1)--O -0.580346 1.123462 17 (T1)--O -0.580346 1.123462 18 (T1)--O -0.580346 1.123462 19 (T2)--O -0.579322 1.322458 20 (T2)--O -0.579322 1.322458 21 (T2)--O -0.579322 1.322458 22 (A1)--V -0.133039 1.097987 23 (A1)--V -0.068662 1.893999 24 (T2)--V -0.066639 1.237512 25 (T2)--V -0.066639 1.237512 26 (T2)--V -0.066639 1.237512 27 (T2)--V -0.026328 1.422801 28 (T2)--V -0.026328 1.422801 29 (T2)--V -0.026328 1.422801 30 (E)--V -0.011615 0.925559 31 (E)--V -0.011615 0.925559 32 (T2)--V -0.004283 1.250554 33 (T2)--V -0.004283 1.250554 34 (T2)--V -0.004283 1.250554 35 (T1)--V 0.038859 1.082419 36 (T1)--V 0.038859 1.082419 37 (T1)--V 0.038859 1.082419 38 (T2)--V 0.291639 1.860516 39 (T2)--V 0.291639 1.860516 40 (T2)--V 0.291639 1.860516 41 (E)--V 0.296796 1.612244 42 (E)--V 0.296796 1.612244 43 (A1)--V 0.371256 2.561496 44 (T2)--V 0.448419 1.799519 45 (T2)--V 0.448419 1.799519 46 (T2)--V 0.448419 1.799519 47 (T2)--V 0.548228 2.690089 48 (T2)--V 0.548228 2.690089 49 (T2)--V 0.548228 2.690089 50 (T1)--V 0.624791 2.184431 51 (T1)--V 0.624791 2.184431 52 (T1)--V 0.624791 2.184431 53 (T1)--V 0.678510 2.039101 54 (T1)--V 0.678510 2.039101 55 (T1)--V 0.678510 2.039101 56 (A1)--V 0.679603 2.465215 57 (A1)--V 0.730000 2.008349 58 (T2)--V 0.731173 2.542694 59 (T2)--V 0.731173 2.542694 60 (T2)--V 0.731173 2.542694 61 (E)--V 0.738265 2.409710 62 (E)--V 0.738265 2.409710 63 (T2)--V 0.779144 2.514942 64 (T2)--V 0.779144 2.514942 65 (T2)--V 0.779144 2.514942 66 (E)--V 1.035908 2.366744 67 (E)--V 1.035908 2.366744 68 (T2)--V 1.274892 2.475812 69 (T2)--V 1.274892 2.475812 70 (T2)--V 1.274892 2.475812 71 (T1)--V 1.302829 2.559895 72 (T1)--V 1.302829 2.559895 73 (T1)--V 1.302829 2.559895 74 (A1)--V 1.588099 3.270652 75 (T2)--V 1.618708 3.118659 76 (T2)--V 1.618708 3.118659 77 (T2)--V 1.618708 3.118659 78 (E)--V 1.639045 2.948457 79 (E)--V 1.639045 2.948457 80 (T2)--V 1.692699 3.372143 81 (T2)--V 1.692699 3.372143 82 (T2)--V 1.692699 3.372143 83 (T1)--V 1.822236 2.892489 84 (T1)--V 1.822236 2.892489 85 (T1)--V 1.822236 2.892489 86 (A2)--V 1.836576 2.834223 87 (T2)--V 1.868478 3.234599 88 (T2)--V 1.868478 3.234599 89 (T2)--V 1.868478 3.234599 90 (A1)--V 1.905964 3.698412 91 (T1)--V 1.913134 3.202394 92 (T1)--V 1.913134 3.202394 93 (T1)--V 1.913134 3.202394 94 (E)--V 1.923539 3.138710 95 (E)--V 1.923539 3.138710 96 (T2)--V 2.104996 3.465425 97 (T2)--V 2.104996 3.465425 98 (T2)--V 2.104996 3.465425 99 (T1)--V 2.218200 3.347304 100 (T1)--V 2.218200 3.347304 101 (T1)--V 2.218200 3.347304 102 (E)--V 2.407170 3.679573 103 (E)--V 2.407170 3.679573 104 (T2)--V 2.441372 3.627500 105 (T2)--V 2.441372 3.627500 106 (T2)--V 2.441372 3.627500 107 (A1)--V 2.472235 3.568484 108 (T2)--V 2.478316 3.769408 109 (T2)--V 2.478316 3.769408 110 (T2)--V 2.478316 3.769408 111 (T1)--V 2.664016 3.788366 112 (T1)--V 2.664016 3.788366 113 (T1)--V 2.664016 3.788366 114 (E)--V 2.712546 4.020386 115 (E)--V 2.712546 4.020386 116 (T2)--V 2.752607 4.201486 117 (T2)--V 2.752607 4.201486 118 (T2)--V 2.752607 4.201486 119 (A1)--V 2.959758 4.909440 120 (T2)--V 3.037560 4.951207 121 (T2)--V 3.037560 4.951207 122 (T2)--V 3.037560 4.951207 123 (T1)--V 3.205187 5.056476 124 (T1)--V 3.205187 5.056476 125 (T1)--V 3.205187 5.056476 126 (T2)--V 3.233209 5.098869 127 (T2)--V 3.233209 5.098869 128 (T2)--V 3.233209 5.098869 129 (E)--V 3.324380 5.146949 130 (E)--V 3.324380 5.146949 131 (A1)--V 3.963053 10.540549 132 (A1)--V 4.311215 10.095509 133 (T2)--V 4.331708 10.115329 134 (T2)--V 4.331708 10.115329 135 (T2)--V 4.331708 10.115329 Total kinetic energy from orbitals= 2.120108616047D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.545 0.000 63.545 0.000 0.000 63.545 ******************************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: n(bh3) frq3 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 -10.29168 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10843 4 C 1 S Ryd( 4S) 0.00001 4.13154 5 C 1 px Val( 2p) 1.11807 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48242 7 C 1 py Val( 2p) 1.11807 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48242 9 C 1 pz Val( 2p) 1.11807 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48242 11 C 1 dxy Ryd( 3d) 0.00114 2.26501 12 C 1 dxz Ryd( 3d) 0.00114 2.26501 13 C 1 dyz Ryd( 3d) 0.00114 2.26501 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85418 15 C 1 dz2 Ryd( 3d) 0.00017 1.85418 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00012 2.35338 19 H 2 py Ryd( 2p) 0.00019 2.37452 20 H 2 pz Ryd( 2p) 0.00019 2.37452 21 H 3 S Val( 1S) 0.72994 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00019 2.37452 24 H 3 py Ryd( 2p) 0.00012 2.35338 25 H 3 pz Ryd( 2p) 0.00019 2.37452 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37452 29 H 4 py Ryd( 2p) 0.00019 2.37452 30 H 4 pz Ryd( 2p) 0.00012 2.35338 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10843 34 C 5 S Ryd( 4S) 0.00001 4.13154 35 C 5 px Val( 2p) 1.11807 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48242 37 C 5 py Val( 2p) 1.11807 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48242 39 C 5 pz Val( 2p) 1.11807 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48242 41 C 5 dxy Ryd( 3d) 0.00114 2.26501 42 C 5 dxz Ryd( 3d) 0.00114 2.26501 43 C 5 dyz Ryd( 3d) 0.00114 2.26501 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85418 45 C 5 dz2 Ryd( 3d) 0.00017 1.85418 46 H 6 S Val( 1S) 0.72994 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37452 49 H 6 py Ryd( 2p) 0.00012 2.35338 50 H 6 pz Ryd( 2p) 0.00019 2.37452 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37452 54 H 7 py Ryd( 2p) 0.00019 2.37452 55 H 7 pz Ryd( 2p) 0.00012 2.35338 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35338 59 H 8 py Ryd( 2p) 0.00019 2.37452 60 H 8 pz Ryd( 2p) 0.00019 2.37452 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10843 64 C 9 S Ryd( 4S) 0.00001 4.13154 65 C 9 px Val( 2p) 1.11807 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48242 67 C 9 py Val( 2p) 1.11807 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48242 69 C 9 pz Val( 2p) 1.11807 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48242 71 C 9 dxy Ryd( 3d) 0.00114 2.26501 72 C 9 dxz Ryd( 3d) 0.00114 2.26501 73 C 9 dyz Ryd( 3d) 0.00114 2.26501 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85418 75 C 9 dz2 Ryd( 3d) 0.00017 1.85418 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35338 79 H 10 py Ryd( 2p) 0.00019 2.37452 80 H 10 pz Ryd( 2p) 0.00019 2.37452 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37452 84 H 11 py Ryd( 2p) 0.00012 2.35338 85 H 11 pz Ryd( 2p) 0.00019 2.37452 86 H 12 S Val( 1S) 0.72994 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37452 89 H 12 py Ryd( 2p) 0.00019 2.37452 90 H 12 pz Ryd( 2p) 0.00012 2.35338 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10843 94 C 13 S Ryd( 4S) 0.00001 4.13154 95 C 13 px Val( 2p) 1.11807 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48242 97 C 13 py Val( 2p) 1.11807 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48242 99 C 13 pz Val( 2p) 1.11807 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48242 101 C 13 dxy Ryd( 3d) 0.00114 2.26501 102 C 13 dxz Ryd( 3d) 0.00114 2.26501 103 C 13 dyz Ryd( 3d) 0.00114 2.26501 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85418 105 C 13 dz2 Ryd( 3d) 0.00017 1.85418 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00012 2.35338 109 H 14 py Ryd( 2p) 0.00019 2.37452 110 H 14 pz Ryd( 2p) 0.00019 2.37452 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00019 2.37452 114 H 15 py Ryd( 2p) 0.00012 2.35338 115 H 15 pz Ryd( 2p) 0.00019 2.37452 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00019 2.37452 119 H 16 py Ryd( 2p) 0.00019 2.37452 120 H 16 pz Ryd( 2p) 0.00012 2.35338 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25389 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57272 124 N 17 S Ryd( 4S) 0.00000 3.84404 125 N 17 px Val( 2p) 1.34527 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77523 127 N 17 py Val( 2p) 1.34527 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77523 129 N 17 pz Val( 2p) 1.34527 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77523 131 N 17 dxy Ryd( 3d) 0.00106 2.14121 132 N 17 dxz Ryd( 3d) 0.00106 2.14121 133 N 17 dyz Ryd( 3d) 0.00106 2.14121 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71271 135 N 17 dz2 Ryd( 3d) 0.00070 1.71271 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48340 1.99947 4.46944 0.01449 6.48340 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01449 6.48340 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29512 1.99950 5.28972 0.00591 7.29512 ======================================================================= * 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 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 -0.5152 0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 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 0.4843 0.0069 -0.5152 0.0245 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -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 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0245 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (1.98453) 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 0.4551 -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 0.4843 0.0069 -0.5152 0.0245 -0.4843 -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 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0245 -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 0.0245 0.4843 0.0069 -0.4843 -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. (1.98453) 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 0.4551 -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 -0.0245 0.4843 0.0069 -0.4843 -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 0.4843 0.0069 0.5152 -0.0245 0.4843 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 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0245 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. (1.98453) 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 0.4551 -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 -0.0245 0.4843 0.0069 0.4843 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 0.4843 0.0069 0.5152 -0.0245 -0.4843 -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 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0245 -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. (1.98453) 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 0.4551 -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 0.1956 -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 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 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 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)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%)d50.47( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0203 0.0293 0.0293 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 0.0293 -0.0203 0.0293 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 0.0293 0.0293 -0.0203 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 -0.1956 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 0.2008 0.1031 0.0977 -0.0030 -0.1956 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 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)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%)d50.47( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0293 0.0203 0.0293 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 -0.0293 -0.0293 -0.0203 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 0.0203 -0.0293 0.0293 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 0.1956 -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 0.2008 0.1031 -0.0977 0.0030 0.1956 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 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)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%)d50.47( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 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 0.0203 0.0293 -0.0293 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 -0.0293 -0.0203 -0.0293 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 -0.0293 0.0293 0.0203 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 -0.1956 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 0.2008 -0.1031 0.0977 0.0030 0.1956 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 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)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%)d50.47( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0203 -0.0293 -0.0293 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 0.0293 0.0203 -0.0293 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 0.0293 -0.0293 0.0203 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( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2391 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2391 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2391 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2391 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2391 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) 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 0.5152 -0.0245 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0245 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 122. (0.00458) 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 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0245 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 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 0.4551 -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. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0245 0.4843 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. (0.00458) 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 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0245 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. (0.00458) 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 -0.0245 -0.4843 -0.0069 0.4843 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 0.4551 -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. (0.00458) 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 0.0245 -0.4843 -0.0069 0.4843 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. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0245 -0.4843 -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. (0.00458) 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 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0245 -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 0.4551 -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. (0.00458) 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 0.0245 -0.4843 -0.0069 -0.4843 -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. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0245 0.4843 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. (0.00458) 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 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0245 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 0.4551 -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 /135. BD*( 1) C 13 - 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 /127. BD*( 1) C 5 - 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 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 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 /129. BD*( 1) C 9 - H 11 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 /132. BD*( 1) C 13 - H 14 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 /135. BD*( 1) C 13 - 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 /131. BD*( 1) C 9 - 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 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 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 /128. BD*( 1) C 9 - H 10 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 /133. BD*( 1) C 13 - H 15 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - 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 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 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 /126. BD*( 1) C 5 - H 8 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - 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 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 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 /120. BD*( 1) C 1 - H 2 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 /124. BD*( 1) C 5 - H 6 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 -0.71140 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90680 45(v),125(v),129(v),132(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90680 23(v),122(v),128(v),133(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90680 89(v),121(v),126(v),134(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90680 67(v),120(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69100 23. RY*( 2) C 1 0.00304 0.69100 24. RY*( 3) C 1 0.00145 0.91448 25. RY*( 4) C 1 0.00027 0.83219 26. RY*( 5) C 1 0.00001 2.16124 27. RY*( 6) C 1 0.00001 2.16114 28. RY*( 7) C 1 0.00001 2.15986 29. RY*( 8) C 1 0.00001 1.83148 30. RY*( 9) C 1 0.00001 1.83147 31. RY*( 10) C 1 0.00000 3.88483 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.17026 34. RY*( 3) H 2 0.00005 2.15980 35. RY*( 4) H 2 0.00000 2.77204 36. RY*( 1) H 3 0.00050 0.46986 37. RY*( 2) H 3 0.00006 2.17026 38. RY*( 3) H 3 0.00005 2.15980 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00006 2.17026 42. RY*( 3) H 4 0.00005 2.15980 43. RY*( 4) H 4 0.00000 2.77204 44. RY*( 1) C 5 0.00304 0.69100 45. RY*( 2) C 5 0.00304 0.69100 46. RY*( 3) C 5 0.00145 0.91448 47. RY*( 4) C 5 0.00027 0.83219 48. RY*( 5) C 5 0.00001 2.16124 49. RY*( 6) C 5 0.00001 2.16114 50. RY*( 7) C 5 0.00001 2.15986 51. RY*( 8) C 5 0.00001 1.83148 52. RY*( 9) C 5 0.00001 1.83147 53. RY*( 10) C 5 0.00000 3.88483 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00006 2.17026 56. RY*( 3) H 6 0.00005 2.15980 57. RY*( 4) H 6 0.00000 2.77204 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00006 2.17026 60. RY*( 3) H 7 0.00005 2.15980 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.17026 64. RY*( 3) H 8 0.00005 2.15980 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00304 0.69100 67. RY*( 2) C 9 0.00304 0.69100 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83219 70. RY*( 5) C 9 0.00001 2.16124 71. RY*( 6) C 9 0.00001 2.16114 72. RY*( 7) C 9 0.00001 2.15986 73. RY*( 8) C 9 0.00001 1.83148 74. RY*( 9) C 9 0.00001 1.83147 75. RY*( 10) C 9 0.00000 3.88483 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00006 2.17026 78. RY*( 3) H 10 0.00005 2.15980 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17026 82. RY*( 3) H 11 0.00005 2.15980 83. RY*( 4) H 11 0.00000 2.77204 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00006 2.17026 86. RY*( 3) H 12 0.00005 2.15980 87. RY*( 4) H 12 0.00000 2.77204 88. RY*( 1) C 13 0.00304 0.69100 89. RY*( 2) C 13 0.00304 0.69100 90. RY*( 3) C 13 0.00145 0.91448 91. RY*( 4) C 13 0.00027 0.83219 92. RY*( 5) C 13 0.00001 2.16124 93. RY*( 6) C 13 0.00001 2.16114 94. RY*( 7) C 13 0.00001 2.15986 95. RY*( 8) C 13 0.00001 1.83148 96. RY*( 9) C 13 0.00001 1.83147 97. RY*( 10) C 13 0.00000 3.88483 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00006 2.17026 100. RY*( 3) H 14 0.00005 2.15980 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17026 104. RY*( 3) H 15 0.00005 2.15980 105. RY*( 4) H 15 0.00000 2.77204 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.17026 108. RY*( 3) H 16 0.00005 2.15980 109. RY*( 4) H 16 0.00000 2.77204 110. RY*( 1) N 17 0.00070 1.71271 111. RY*( 2) N 17 0.00070 1.71271 112. RY*( 3) N 17 0.00062 1.57242 113. RY*( 4) N 17 0.00058 2.12417 114. RY*( 5) N 17 0.00058 2.12417 115. RY*( 6) N 17 0.00058 2.12417 116. RY*( 7) N 17 0.00022 0.79000 117. RY*( 8) N 17 0.00022 0.79000 118. RY*( 9) N 17 0.00022 0.79000 119. RY*( 10) N 17 0.00000 3.84405 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06146 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06146 ------------------------------- Total Lewis 41.82967 ( 99.5944%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04322 ( 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 --- -0.0005 0.0004 0.0008 22.7319 22.7319 22.7319 Low frequencies --- 189.0898 292.9370 292.9370 Diagonal vibrational polarizability: 1.3984677 1.3984677 1.3984677 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 -- 189.0898 292.9358 292.9358 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0212 0.0522 0.0522 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 -0.01 0.01 0.02 -0.01 -0.01 2 1 0.00 -0.20 0.20 0.00 -0.30 0.30 0.04 0.02 -0.03 3 1 0.20 0.00 -0.20 0.28 -0.02 -0.28 0.00 -0.02 0.00 4 1 -0.20 0.20 0.00 -0.28 0.27 0.02 0.05 -0.04 -0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.01 6 1 -0.20 0.00 -0.20 -0.05 0.02 -0.04 -0.28 0.02 -0.28 7 1 0.20 -0.20 0.00 0.00 0.00 -0.02 0.28 -0.28 0.02 8 1 0.00 0.20 0.20 -0.04 0.03 0.02 0.00 0.30 0.30 9 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.01 10 1 0.00 -0.20 -0.20 0.04 0.03 0.02 0.00 0.30 0.30 11 1 -0.20 0.00 0.20 0.05 0.02 -0.04 0.28 0.02 -0.27 12 1 0.20 0.20 0.00 0.00 0.00 -0.02 -0.28 -0.28 0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 14 1 0.00 0.20 -0.20 0.00 -0.30 0.30 -0.04 0.02 -0.03 15 1 0.20 0.00 0.20 -0.28 -0.02 -0.28 0.00 -0.02 0.00 16 1 -0.20 -0.20 0.00 0.28 0.28 0.02 -0.05 -0.04 -0.02 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 -- 292.9358 361.8871 361.8871 Red. masses -- 1.0331 2.3481 2.3481 Frc consts -- 0.0522 0.1812 0.1812 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.21 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.21 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 10 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 11 1 -0.21 0.03 0.22 0.09 -0.26 -0.08 -0.14 -0.15 0.15 12 1 0.21 0.22 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 13 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 14 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 15 1 -0.21 0.03 -0.21 -0.09 0.26 -0.08 0.14 0.15 0.15 16 1 0.21 0.21 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 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 -- 456.2875 456.2875 456.2875 Red. masses -- 2.3675 2.3675 2.3675 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2523 0.2523 0.2523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.09 0.16 0.04 0.04 -0.01 -0.12 -0.12 2 1 -0.01 -0.17 0.17 0.32 0.12 0.13 0.16 -0.03 -0.03 3 1 -0.15 -0.30 0.03 0.15 -0.06 -0.05 0.00 -0.19 -0.20 4 1 0.14 -0.02 0.30 0.16 -0.06 -0.05 0.00 -0.20 -0.19 5 6 0.15 0.07 -0.06 0.01 -0.11 -0.07 0.02 -0.09 0.13 6 1 0.16 -0.01 0.01 -0.13 -0.33 0.02 0.06 -0.14 0.21 7 1 0.15 -0.01 0.02 0.15 -0.07 -0.25 0.00 -0.20 0.25 8 1 0.28 0.13 -0.13 0.05 -0.17 -0.17 0.22 0.03 0.04 9 6 -0.15 0.06 -0.06 0.00 -0.07 -0.11 0.02 0.13 -0.09 10 1 -0.28 0.13 -0.13 0.04 -0.16 -0.17 0.22 0.04 0.03 11 1 -0.16 -0.01 0.02 0.14 -0.25 -0.07 0.00 0.25 -0.20 12 1 -0.15 -0.02 0.02 -0.14 0.02 -0.33 0.06 0.21 -0.14 13 6 0.00 -0.09 0.09 -0.15 0.08 0.08 0.05 0.10 0.10 14 1 0.00 -0.17 0.17 -0.23 0.13 0.13 0.27 -0.02 -0.02 15 1 0.15 -0.30 0.02 -0.14 0.02 0.03 0.06 0.20 0.21 16 1 -0.14 -0.03 0.30 -0.15 0.03 0.03 0.06 0.21 0.20 17 7 0.00 0.10 -0.11 -0.03 0.10 0.10 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.6948 940.5981 940.5981 Red. masses -- 4.0044 2.6882 2.6882 Frc consts -- 1.2770 1.4013 1.4013 IR Inten -- 0.0000 21.7858 21.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.12 0.14 0.14 0.00 -0.04 0.04 2 1 -0.14 -0.15 -0.15 0.13 0.14 0.14 0.00 0.09 -0.08 3 1 -0.15 -0.14 -0.15 0.09 0.03 0.06 0.22 0.26 0.13 4 1 -0.15 -0.15 -0.14 0.09 0.06 0.03 -0.22 -0.14 -0.26 5 6 0.15 0.15 -0.15 0.03 0.05 -0.10 0.14 0.10 -0.10 6 1 0.15 0.14 -0.15 0.18 0.11 -0.03 0.10 0.14 -0.18 7 1 0.15 0.15 -0.14 -0.12 -0.16 0.23 0.10 0.19 -0.14 8 1 0.14 0.15 -0.15 0.21 0.23 -0.11 -0.11 -0.03 0.03 9 6 0.15 -0.15 0.15 0.03 -0.10 0.05 -0.14 0.10 -0.10 10 1 0.14 -0.15 0.15 0.21 -0.11 0.23 0.12 -0.04 0.04 11 1 0.15 -0.14 0.15 -0.12 0.23 -0.15 -0.10 0.14 -0.19 12 1 0.15 -0.15 0.14 0.18 -0.03 0.11 -0.10 0.19 -0.14 13 6 -0.15 0.15 0.15 -0.07 -0.01 -0.01 0.00 -0.04 0.04 14 1 -0.14 0.15 0.15 0.29 -0.19 -0.19 0.00 0.08 -0.09 15 1 -0.15 0.14 0.15 -0.04 0.16 0.19 -0.22 0.26 0.14 16 1 -0.15 0.15 0.14 -0.04 0.19 0.16 0.22 -0.14 -0.26 17 7 0.00 0.00 0.00 -0.17 -0.11 -0.11 0.00 -0.17 0.17 13 14 15 T2 T1 T1 Frequencies -- 940.5981 1077.8701 1077.8701 Red. masses -- 2.6882 1.1940 1.1940 Frc consts -- 1.4013 0.8173 0.8173 IR Inten -- 21.7858 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 -0.04 0.00 0.05 0.05 -0.05 0.00 2 1 0.28 0.18 0.18 0.22 0.21 0.10 -0.23 -0.12 -0.22 3 1 -0.05 -0.16 -0.20 0.11 0.01 -0.10 0.11 0.23 0.22 4 1 -0.05 -0.19 -0.16 -0.11 -0.21 -0.23 -0.11 0.11 0.01 5 6 0.02 0.10 -0.03 -0.05 0.00 -0.05 -0.04 0.05 0.00 6 1 -0.14 -0.25 0.16 0.11 -0.01 0.11 -0.11 -0.23 0.21 7 1 0.19 0.04 -0.13 -0.11 -0.22 0.23 0.11 -0.10 -0.01 8 1 0.19 0.09 -0.22 0.23 0.22 -0.12 0.22 0.10 -0.21 9 6 0.03 -0.04 0.10 0.05 0.00 -0.05 0.04 0.05 0.00 10 1 0.19 -0.22 0.09 -0.23 0.22 -0.12 -0.22 0.10 -0.21 11 1 0.19 -0.14 0.04 -0.11 -0.01 0.11 0.11 -0.23 0.21 12 1 -0.14 0.16 -0.24 0.11 -0.22 0.23 -0.11 -0.10 -0.01 13 6 0.13 -0.14 -0.14 0.04 0.00 0.05 -0.05 -0.05 0.00 14 1 0.10 -0.13 -0.13 -0.22 0.21 0.10 0.23 -0.12 -0.22 15 1 0.10 -0.05 -0.08 -0.11 0.01 -0.10 -0.11 0.23 0.22 16 1 0.10 -0.08 -0.05 0.11 -0.21 -0.23 0.11 0.11 0.01 17 7 -0.16 0.13 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8701 1184.5654 1184.5654 Red. masses -- 1.1940 1.3048 1.3048 Frc consts -- 0.8173 1.0787 1.0787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.05 0.07 -0.03 -0.03 0.00 0.06 -0.06 2 1 0.00 -0.11 0.11 -0.25 -0.20 -0.20 0.00 -0.11 0.11 3 1 -0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 -0.21 -0.11 4 1 0.22 0.11 0.23 0.00 0.19 0.12 0.23 0.11 0.21 5 6 0.00 0.05 0.05 -0.07 0.03 -0.03 0.00 -0.06 -0.06 6 1 -0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 0.21 -0.11 7 1 0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 -0.11 0.21 8 1 0.00 -0.11 -0.11 0.25 0.20 -0.20 0.00 0.11 0.11 9 6 0.00 -0.05 -0.05 -0.07 -0.03 0.03 0.00 0.06 0.06 10 1 0.00 0.11 0.11 0.25 -0.20 0.20 0.00 -0.11 -0.11 11 1 -0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 -0.21 0.11 12 1 0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 0.11 -0.21 13 6 0.00 -0.05 0.05 0.07 0.03 0.03 0.00 -0.06 0.06 14 1 0.00 0.11 -0.11 -0.25 0.20 0.20 0.00 0.11 -0.11 15 1 -0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 0.21 0.11 16 1 0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 -0.11 -0.21 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 -- 1305.6324 1305.6324 1305.6324 Red. masses -- 2.0670 2.0670 2.0670 Frc consts -- 2.0760 2.0760 2.0760 IR Inten -- 1.0814 1.0814 1.0814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.08 0.09 -0.04 -0.04 0.04 0.04 0.04 2 1 0.00 0.21 -0.21 -0.24 -0.21 -0.21 -0.05 -0.01 -0.01 3 1 0.28 0.20 0.08 -0.07 0.12 0.28 -0.01 -0.05 -0.01 4 1 -0.28 -0.08 -0.20 -0.08 0.28 0.12 -0.01 -0.01 -0.05 5 6 0.02 -0.06 0.06 0.08 -0.05 -0.03 0.05 0.05 0.07 6 1 -0.04 0.11 -0.17 0.11 0.17 -0.23 -0.27 -0.13 -0.07 7 1 -0.04 0.17 -0.11 -0.22 0.14 0.06 0.19 0.19 -0.21 8 1 -0.09 -0.11 0.11 -0.18 -0.02 0.26 -0.13 -0.27 -0.07 9 6 -0.02 -0.06 0.06 0.08 -0.03 -0.05 0.05 0.07 0.05 10 1 0.09 -0.11 0.11 -0.18 0.26 -0.02 -0.13 -0.07 -0.27 11 1 0.04 0.11 -0.17 -0.22 0.06 0.14 0.19 -0.21 0.19 12 1 0.04 0.17 -0.11 0.11 -0.23 0.17 -0.27 -0.07 -0.13 13 6 0.00 -0.08 0.08 0.07 -0.02 -0.02 0.07 0.05 0.05 14 1 0.00 0.21 -0.21 -0.13 0.08 0.08 -0.21 0.19 0.19 15 1 -0.28 0.20 0.08 -0.03 0.01 -0.09 -0.07 -0.13 -0.27 16 1 0.28 -0.08 -0.20 -0.03 -0.09 0.01 -0.07 -0.27 -0.13 17 7 0.00 0.16 -0.16 -0.18 0.09 0.09 -0.13 -0.13 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.5404 1455.5404 1455.5404 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4558 5.4558 5.4558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.04 -0.03 -0.03 -0.03 2 1 0.00 0.02 -0.02 -0.34 -0.16 -0.16 0.23 0.10 0.10 3 1 0.02 0.01 0.00 -0.17 -0.33 -0.15 0.10 0.24 0.13 4 1 -0.02 0.00 -0.01 -0.17 -0.15 -0.33 0.10 0.13 0.24 5 6 0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 6 1 -0.17 -0.33 0.15 0.02 0.01 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.02 0.00 0.01 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.16 0.00 0.02 0.02 0.23 0.11 -0.11 9 6 -0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 0.03 -0.03 10 1 0.34 -0.16 0.16 0.00 0.02 0.02 0.23 -0.10 0.10 11 1 0.17 -0.33 0.15 -0.02 0.01 0.00 0.10 -0.24 0.13 12 1 0.17 -0.15 0.33 0.02 0.00 0.01 0.10 -0.13 0.24 13 6 0.00 0.00 0.00 -0.05 0.04 0.04 -0.03 0.03 0.03 14 1 0.00 0.02 -0.02 0.34 -0.16 -0.16 0.23 -0.11 -0.11 15 1 -0.02 0.01 0.00 0.17 -0.33 -0.15 0.10 -0.24 -0.13 16 1 0.02 0.00 -0.01 0.17 -0.15 -0.33 0.10 -0.13 -0.24 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.4845 1487.4845 1487.4845 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3606 1.3606 1.3606 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 0.00 0.25 -0.26 -0.17 0.02 -0.16 0.11 0.20 -0.11 3 1 0.07 -0.14 -0.19 0.29 0.03 -0.26 -0.13 -0.14 0.01 4 1 -0.07 0.19 0.14 0.24 -0.12 0.14 -0.21 0.23 0.03 5 6 0.00 -0.02 -0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 0.07 -0.14 0.19 0.21 -0.03 0.23 0.24 0.14 0.12 7 1 -0.07 0.19 -0.14 0.13 -0.01 -0.14 0.29 -0.26 -0.03 8 1 0.00 0.26 0.26 -0.11 0.10 0.19 -0.17 -0.17 -0.02 9 6 0.00 0.02 0.02 0.02 0.00 -0.02 0.02 0.02 0.00 10 1 0.00 -0.25 -0.25 0.11 0.11 0.20 0.17 -0.17 -0.02 11 1 0.07 0.14 -0.18 -0.21 -0.03 0.23 -0.24 0.14 0.12 12 1 -0.07 -0.19 0.14 -0.13 -0.01 -0.14 -0.29 -0.26 -0.03 13 6 0.00 0.02 -0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 14 1 0.00 -0.25 0.25 0.17 0.03 -0.17 -0.11 0.20 -0.11 15 1 0.07 0.14 0.18 -0.29 0.03 -0.26 0.13 -0.14 0.01 16 1 -0.07 -0.19 -0.14 -0.24 -0.12 0.14 0.21 0.23 0.03 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 -- 1502.2064 1502.2064 1511.8156 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3750 1.3750 1.5851 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 -0.01 -0.01 -0.04 -0.04 -0.04 2 1 0.00 0.25 -0.25 0.17 0.08 0.08 0.24 0.11 0.11 3 1 0.06 -0.15 -0.19 -0.26 -0.09 0.18 0.11 0.24 0.11 4 1 -0.06 0.19 0.15 -0.26 0.18 -0.08 0.11 0.11 0.24 5 6 0.00 0.02 0.02 -0.02 0.01 -0.01 0.04 0.04 -0.04 6 1 -0.06 0.15 -0.19 0.26 0.09 0.18 -0.11 -0.24 0.11 7 1 0.06 -0.19 0.15 0.26 -0.18 -0.08 -0.11 -0.11 0.24 8 1 0.00 -0.25 -0.25 -0.17 -0.08 0.08 -0.24 -0.11 0.11 9 6 0.00 -0.02 -0.02 -0.02 -0.01 0.01 0.04 -0.04 0.04 10 1 0.00 0.25 0.25 -0.17 0.08 -0.08 -0.24 0.11 -0.11 11 1 -0.06 -0.15 0.19 0.26 -0.09 -0.18 -0.11 0.24 -0.11 12 1 0.06 0.19 -0.15 0.26 0.18 0.08 -0.11 0.11 -0.24 13 6 0.00 0.02 -0.02 0.02 0.01 0.01 -0.04 0.04 0.04 14 1 0.00 -0.25 0.25 0.17 -0.08 -0.08 0.24 -0.11 -0.11 15 1 0.06 0.15 0.19 -0.26 0.09 -0.18 0.11 -0.24 -0.11 16 1 -0.06 -0.19 -0.15 -0.26 -0.18 0.08 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 -- 1532.3438 1532.3438 1532.3438 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4637 1.4637 1.4637 IR Inten -- 53.3733 53.3733 53.3733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 2 1 -0.23 -0.11 -0.11 0.00 -0.29 0.29 -0.01 -0.01 -0.01 3 1 0.31 0.11 -0.20 -0.05 0.20 0.24 0.00 0.00 -0.01 4 1 0.31 -0.20 0.12 0.05 -0.24 -0.20 0.00 -0.01 0.00 5 6 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 6 1 0.18 0.19 0.00 0.17 0.06 0.12 -0.19 0.11 -0.29 7 1 0.24 -0.27 0.03 0.17 -0.12 -0.06 -0.10 -0.11 0.22 8 1 -0.15 -0.23 -0.09 -0.14 -0.07 0.07 0.10 -0.20 -0.29 9 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.01 0.02 0.01 10 1 -0.15 -0.09 -0.23 0.14 -0.07 0.07 0.10 -0.29 -0.20 11 1 0.24 0.03 -0.27 -0.17 0.06 0.12 -0.10 0.22 -0.11 12 1 0.18 0.00 0.19 -0.17 -0.12 -0.06 -0.19 -0.29 0.11 13 6 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.02 0.01 0.01 14 1 -0.08 0.03 0.03 0.00 -0.29 0.29 0.22 -0.10 -0.10 15 1 0.11 -0.05 0.06 0.05 0.20 0.24 -0.29 0.11 -0.19 16 1 0.12 0.07 -0.05 -0.05 -0.24 -0.20 -0.29 -0.19 0.11 17 7 -0.04 0.02 0.02 0.00 0.04 -0.04 0.03 0.03 0.03 34 35 36 T2 T2 T2 Frequencies -- 3087.2447 3087.2447 3087.2447 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7855 5.7855 5.7855 IR Inten -- 1.0654 1.0654 1.0654 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 0.00 0.00 0.00 0.24 -0.22 -0.22 -0.18 0.17 0.17 3 1 0.01 -0.01 0.01 -0.23 0.24 -0.23 0.17 -0.18 0.17 4 1 0.00 0.00 0.00 -0.23 -0.23 0.24 0.17 0.17 -0.18 5 6 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 0.23 -0.25 -0.23 0.00 0.00 0.00 0.16 -0.17 -0.16 7 1 0.23 0.23 0.25 0.01 0.01 0.01 0.16 0.16 0.17 8 1 -0.24 0.23 -0.23 0.00 0.00 0.00 -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 0.24 0.23 -0.23 -0.01 -0.01 0.01 -0.18 -0.17 0.17 11 1 -0.23 -0.24 -0.23 0.01 0.01 0.01 0.16 0.18 0.17 12 1 -0.23 0.23 0.24 0.00 0.00 0.00 0.16 -0.17 -0.18 13 6 0.00 0.00 0.00 -0.02 0.02 0.02 -0.01 0.01 0.01 14 1 0.00 0.00 0.00 -0.25 -0.23 -0.23 -0.17 -0.16 -0.16 15 1 0.00 0.00 0.00 0.24 0.25 -0.24 0.15 0.16 -0.16 16 1 0.01 -0.01 0.01 0.24 -0.24 0.25 0.15 -0.15 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 -- 3095.5315 3188.5086 3188.5086 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8291 6.6415 6.6415 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 0.00 0.03 -0.03 0.05 -0.03 -0.02 2 1 -0.17 0.16 0.16 0.00 0.01 -0.01 -0.29 0.28 0.28 3 1 0.16 -0.17 0.16 0.20 -0.21 0.20 -0.15 0.16 -0.16 4 1 0.16 0.16 -0.17 -0.20 -0.20 0.21 -0.12 -0.13 0.13 5 6 0.01 0.01 -0.01 0.00 0.03 0.03 0.00 0.03 0.02 6 1 -0.16 0.17 0.16 0.20 -0.21 -0.20 0.16 -0.16 -0.15 7 1 -0.16 -0.16 -0.17 -0.20 -0.20 -0.21 -0.13 -0.12 -0.13 8 1 0.17 -0.16 0.16 0.00 0.00 0.01 0.03 -0.02 0.03 9 6 0.01 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.03 0.02 10 1 0.17 0.16 -0.16 0.00 -0.01 0.00 -0.03 -0.02 0.03 11 1 -0.16 -0.17 -0.16 0.20 0.21 0.20 -0.16 -0.16 -0.15 12 1 -0.16 0.16 0.17 -0.20 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.01 0.01 0.01 0.00 -0.03 0.03 -0.05 -0.03 -0.02 14 1 -0.17 -0.16 -0.16 0.00 -0.01 0.01 0.29 0.28 0.28 15 1 0.16 0.17 -0.16 0.20 0.21 -0.20 0.15 0.16 -0.16 16 1 0.16 -0.16 0.17 -0.20 0.20 -0.21 0.12 -0.13 0.13 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 -- 3188.5086 3189.4020 3189.4020 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6415 6.6532 6.6532 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 -0.03 0.03 0.02 0.00 -0.01 0.01 0.24 -0.23 -0.23 3 1 0.13 -0.13 0.13 -0.20 0.21 -0.20 0.11 -0.12 0.12 4 1 -0.16 -0.15 0.16 0.20 0.20 -0.21 0.11 0.12 -0.12 5 6 0.05 -0.02 0.03 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 -0.12 0.13 0.13 0.20 -0.21 -0.20 -0.11 0.12 0.12 7 1 -0.15 -0.16 -0.16 -0.20 -0.20 -0.21 -0.11 -0.12 -0.12 8 1 -0.29 0.28 -0.28 0.00 0.01 0.01 -0.24 0.23 -0.23 9 6 -0.05 -0.02 0.03 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 0.29 0.28 -0.28 0.00 -0.01 -0.01 -0.24 -0.23 0.23 11 1 0.12 0.13 0.13 0.20 0.21 0.20 -0.11 -0.12 -0.12 12 1 0.15 -0.16 -0.16 -0.20 0.20 0.21 -0.11 0.12 0.12 13 6 0.00 0.02 -0.03 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 0.03 0.03 0.02 0.00 0.01 -0.01 0.24 0.23 0.23 15 1 -0.13 -0.13 0.12 -0.20 -0.21 0.20 0.11 0.12 -0.12 16 1 0.15 -0.15 0.16 0.20 -0.20 0.21 0.11 -0.12 0.12 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 -- 3194.2695 3194.2695 3194.2695 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6656 6.6656 6.6656 IR Inten -- 0.7928 0.7928 0.7928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.03 0.02 -0.01 -0.04 0.05 2 1 0.08 -0.08 -0.08 0.28 -0.27 -0.27 0.05 -0.06 -0.05 3 1 0.07 -0.07 0.07 0.17 -0.18 0.18 -0.22 0.22 -0.21 4 1 0.02 0.03 -0.02 0.08 0.10 -0.09 0.27 0.27 -0.28 5 6 -0.03 -0.01 -0.04 -0.03 0.05 0.02 0.02 -0.01 0.01 6 1 -0.05 0.05 0.04 0.28 -0.29 -0.28 -0.03 0.04 0.04 7 1 0.25 0.25 0.26 -0.12 -0.10 -0.12 -0.07 -0.08 -0.08 8 1 0.20 -0.20 0.19 0.17 -0.16 0.17 -0.13 0.13 -0.13 9 6 -0.03 -0.04 -0.01 -0.02 0.02 0.04 -0.03 -0.01 0.02 10 1 0.17 0.16 -0.17 0.11 0.11 -0.10 0.21 0.20 -0.20 11 1 0.23 0.25 0.24 -0.14 -0.14 -0.13 0.07 0.08 0.08 12 1 -0.07 0.06 0.07 0.25 -0.25 -0.26 0.11 -0.12 -0.12 13 6 -0.05 -0.02 -0.03 0.00 0.01 -0.01 0.00 -0.04 0.04 14 1 0.29 0.28 0.28 0.00 0.00 0.00 0.03 0.02 0.03 15 1 0.11 0.12 -0.12 -0.03 -0.04 0.03 0.26 0.27 -0.25 16 1 0.16 -0.17 0.17 0.05 -0.05 0.05 -0.23 0.22 -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 -- 390.90328 390.90328 390.90328 X 0.97384 0.00000 -0.22723 Y 0.22723 0.00000 0.97384 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61685 4.61685 4.61685 Zero-point vibrational energy 431040.8 (Joules/Mol) 103.02123 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.06 421.47 421.47 421.47 520.67 (Kelvin) 520.67 656.50 656.50 656.50 1058.50 1353.31 1353.31 1353.31 1550.81 1550.81 1550.81 1704.32 1704.32 1878.51 1878.51 1878.51 2094.20 2094.20 2094.20 2140.16 2140.16 2140.16 2161.34 2161.34 2175.16 2204.70 2204.70 2204.70 4441.85 4441.85 4441.85 4453.77 4587.55 4587.55 4587.55 4588.83 4588.83 4595.84 4595.84 4595.84 Zero-point correction= 0.164175 (Hartree/Particle) Thermal correction to Energy= 0.170793 Thermal correction to Enthalpy= 0.171738 Thermal correction to Gibbs Free Energy= 0.137629 Sum of electronic and zero-point Energies= -214.017109 Sum of electronic and thermal Energies= -214.010491 Sum of electronic and thermal Enthalpies= -214.009547 Sum of electronic and thermal Free Energies= -214.043655 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.174 24.807 71.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.397 18.845 12.307 Vibration 1 0.633 1.855 2.237 Vibration 2 0.688 1.687 1.457 Vibration 3 0.688 1.687 1.457 Vibration 4 0.688 1.687 1.457 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.495667D-63 -63.304810 -145.764713 Total V=0 0.162251D+13 12.210186 28.114993 Vib (Bot) 0.271184D-74 -74.566735 -171.696254 Vib (Bot) 1 0.105879D+01 0.024810 0.057127 Vib (Bot) 2 0.651768D+00 -0.185907 -0.428067 Vib (Bot) 3 0.651768D+00 -0.185907 -0.428067 Vib (Bot) 4 0.651768D+00 -0.185907 -0.428067 Vib (Bot) 5 0.505848D+00 -0.295980 -0.681519 Vib (Bot) 6 0.505848D+00 -0.295980 -0.681519 Vib (Bot) 7 0.373907D+00 -0.427236 -0.983747 Vib (Bot) 8 0.373907D+00 -0.427236 -0.983747 Vib (Bot) 9 0.373907D+00 -0.427236 -0.983747 Vib (V=0) 0.887690D+01 0.948261 2.183452 Vib (V=0) 1 0.167091D+01 0.222954 0.513370 Vib (V=0) 2 0.132146D+01 0.121055 0.278739 Vib (V=0) 3 0.132146D+01 0.121055 0.278739 Vib (V=0) 4 0.132146D+01 0.121055 0.278739 Vib (V=0) 5 0.121125D+01 0.083235 0.191656 Vib (V=0) 6 0.121125D+01 0.083235 0.191656 Vib (V=0) 7 0.112435D+01 0.050900 0.117201 Vib (V=0) 8 0.112435D+01 0.050900 0.117201 Vib (V=0) 9 0.112435D+01 0.050900 0.117201 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729070D+04 3.862769 8.894355 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020597 -0.000020597 -0.000020597 2 1 0.000008476 -0.000013287 -0.000013287 3 1 -0.000013287 0.000008476 -0.000013287 4 1 -0.000013287 -0.000013287 0.000008476 5 6 0.000020597 0.000020597 -0.000020597 6 1 0.000013287 -0.000008476 -0.000013287 7 1 0.000013287 0.000013287 0.000008476 8 1 -0.000008476 0.000013287 -0.000013287 9 6 0.000020597 -0.000020597 0.000020597 10 1 -0.000008476 -0.000013287 0.000013287 11 1 0.000013287 0.000008476 0.000013287 12 1 0.000013287 -0.000013287 -0.000008476 13 6 -0.000020597 0.000020597 0.000020597 14 1 0.000008476 0.000013287 0.000013287 15 1 -0.000013287 -0.000008476 0.000013287 16 1 -0.000013287 0.000013287 -0.000008476 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020597 RMS 0.000014135 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 --- 0.00136 0.00347 0.00347 0.00347 0.01078 Eigenvalues --- 0.01078 0.01718 0.01718 0.01718 0.05295 Eigenvalues --- 0.06387 0.06387 0.06387 0.06874 0.06874 Eigenvalues --- 0.06874 0.07910 0.07910 0.10825 0.10825 Eigenvalues --- 0.10825 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19575 0.19575 0.19575 0.23923 Eigenvalues --- 0.42163 0.42163 0.42163 0.61820 0.67044 Eigenvalues --- 0.67044 0.67044 0.77898 0.77898 0.77898 Eigenvalues --- 0.90615 0.90615 0.90615 0.94089 0.94089 Angle between quadratic step and forces= 40.08 degrees. ClnCor: largest displacement from symmetrization is 3.42D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 1. 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 1.64696 -0.00002 0.00000 -0.00013 -0.00013 1.64684 Y1 1.64696 -0.00002 0.00000 -0.00013 -0.00013 1.64684 Z1 1.64696 -0.00002 0.00000 -0.00013 -0.00013 1.64684 X2 0.44042 0.00001 0.00000 -0.00009 -0.00009 0.44033 Y2 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 Z2 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 X3 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 Y3 0.44042 0.00001 0.00000 -0.00009 -0.00009 0.44033 Z3 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 X4 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 Y4 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 Z4 0.44042 0.00001 0.00000 -0.00009 -0.00009 0.44033 X5 -1.64696 0.00002 0.00000 0.00013 0.00013 -1.64684 Y5 -1.64696 0.00002 0.00000 0.00013 0.00013 -1.64684 Z5 1.64696 -0.00002 0.00000 -0.00013 -0.00013 1.64684 X6 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 Y6 -0.44042 -0.00001 0.00000 0.00009 0.00009 -0.44033 Z6 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 X7 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 Y7 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 Z7 0.44042 0.00001 0.00000 -0.00009 -0.00009 0.44033 X8 -0.44042 -0.00001 0.00000 0.00009 0.00009 -0.44033 Y8 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 Z8 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 X9 -1.64696 0.00002 0.00000 0.00013 0.00013 -1.64684 Y9 1.64696 -0.00002 0.00000 -0.00013 -0.00013 1.64684 Z9 -1.64696 0.00002 0.00000 0.00013 0.00013 -1.64684 X10 -0.44042 -0.00001 0.00000 0.00009 0.00009 -0.44033 Y10 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 Z10 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 X11 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 Y11 0.44042 0.00001 0.00000 -0.00009 -0.00009 0.44033 Z11 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 X12 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 Y12 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 Z12 -0.44042 -0.00001 0.00000 0.00009 0.00009 -0.44033 X13 1.64696 -0.00002 0.00000 -0.00013 -0.00013 1.64684 Y13 -1.64696 0.00002 0.00000 0.00013 0.00013 -1.64684 Z13 -1.64696 0.00002 0.00000 0.00013 0.00013 -1.64684 X14 0.44042 0.00001 0.00000 -0.00009 -0.00009 0.44033 Y14 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 Z14 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 X15 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 Y15 -0.44042 -0.00001 0.00000 0.00009 0.00009 -0.44033 Z15 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 X16 2.82775 -0.00001 0.00000 -0.00015 -0.00015 2.82760 Y16 -2.82775 0.00001 0.00000 0.00015 0.00015 -2.82760 Z16 -0.44042 -0.00001 0.00000 0.00009 0.00009 -0.44033 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 0.000021 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-3.566716D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DZ417|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity int=grid=ultrafine||n(bh3) frq3||1,1|C,0.871536,0.871536,0.871 536|H,0.233058,1.496383,1.496383|H,1.496383,0.233058,1.496383|H,1.4963 83,1.496383,0.233058|C,-0.871536,-0.871536,0.871536|H,-1.496383,-0.233 058,1.496383|H,-1.496383,-1.496383,0.233058|H,-0.233058,-1.496383,1.49 6383|C,-0.871536,0.871536,-0.871536|H,-0.233058,1.496383,-1.496383|H,- 1.496383,0.233058,-1.496383|H,-1.496383,1.496383,-0.233058|C,0.871536, -0.871536,-0.871536|H,0.233058,-1.496383,-1.496383|H,1.496383,-0.23305 8,-1.496383|H,1.496383,-1.496383,-0.233058|N,0.,0.,0.||Version=EM64W-G 09RevD.01|State=1-A1|HF=-214.1812842|RMSD=7.763e-010|RMSF=1.414e-005|Z eroPoint=0.1641748|Thermal=0.1707934|Dipole=0.,0.,0.|DipoleDeriv=0.190 8435,0.1201505,0.1201505,0.1201505,0.1908435,0.1201505,0.1201505,0.120 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:53:56 2019.