Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3840. 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 14-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\MiniProj\NCH4_freq_jh3416v2.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=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; ------------------------ NMe4+ Frequency Analysis ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50946 H 0. 1.03141 1.86246 H -0.89323 -0.51571 1.86246 H 0.89323 -0.51571 1.86246 C 0. -1.42313 -0.50315 C 1.23247 0.71157 -0.50315 H 0. -1.41214 -1.59325 H 0.89323 -1.92785 -0.13461 H -0.89323 -1.92785 -0.13461 H 2.11618 0.19036 -0.13461 H 1.22295 0.70607 -1.59325 H 1.22295 1.73748 -0.13461 N 0. 0. 0. C -1.23247 0.71157 -0.50315 H -1.22295 0.70607 -1.59325 H -2.11618 0.19036 -0.13461 H -1.22295 1.73748 -0.13461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509458 2 1 0 0.000000 1.031415 1.862461 3 1 0 -0.893231 -0.515707 1.862461 4 1 0 0.893231 -0.515707 1.862461 5 6 0 0.000000 -1.423131 -0.503153 6 6 0 1.232467 0.711565 -0.503153 7 1 0 0.000000 -1.412140 -1.593247 8 1 0 0.893231 -1.927847 -0.134607 9 1 0 -0.893231 -1.927847 -0.134607 10 1 0 2.116180 0.190363 -0.134607 11 1 0 1.222949 0.706070 -1.593247 12 1 0 1.222949 1.737485 -0.134607 13 7 0 0.000000 0.000000 0.000000 14 6 0 -1.232467 0.711565 -0.503153 15 1 0 -1.222949 0.706070 -1.593247 16 1 0 -2.116180 0.190363 -0.134607 17 1 0 -1.222949 1.737485 -0.134607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090150 0.000000 3 H 1.090150 1.786463 0.000000 4 H 1.090150 1.786463 1.786463 0.000000 5 C 2.464934 3.408947 2.686523 2.686523 0.000000 6 C 2.464934 2.686523 3.408947 2.686523 2.464934 7 H 3.408947 4.232361 3.680132 3.680132 1.090150 8 H 2.686523 3.680132 3.028839 2.445898 1.090150 9 H 2.686523 3.680132 2.445898 3.028839 1.090150 10 H 2.686523 3.028839 3.680132 2.445898 2.686523 11 H 3.408947 3.680132 4.232361 3.680132 2.686523 12 H 2.686523 2.445898 3.680132 3.028839 3.408947 13 N 1.509458 2.128985 2.128985 2.128985 1.509458 14 C 2.464934 2.686523 2.686523 3.408947 2.464934 15 H 3.408947 3.680132 3.680132 4.232361 2.686523 16 H 2.686523 3.028839 2.445898 3.680132 2.686523 17 H 2.686523 2.445898 3.028839 3.680132 3.408947 6 7 8 9 10 6 C 0.000000 7 H 2.686523 0.000000 8 H 2.686523 1.786463 0.000000 9 H 3.408947 1.786463 1.786463 0.000000 10 H 1.090150 3.028839 2.445898 3.680132 0.000000 11 H 1.090150 2.445898 3.028839 3.680132 1.786463 12 H 1.090150 3.680132 3.680132 4.232361 1.786463 13 N 1.509458 2.128985 2.128985 2.128985 2.128985 14 C 2.464934 2.686523 3.408947 2.686523 3.408947 15 H 2.686523 2.445898 3.680132 3.028839 3.680132 16 H 3.408947 3.028839 3.680132 2.445898 4.232361 17 H 2.686523 3.680132 4.232361 3.680132 3.680132 11 12 13 14 15 11 H 0.000000 12 H 1.786463 0.000000 13 N 2.128985 2.128985 0.000000 14 C 2.686523 2.686523 1.509458 0.000000 15 H 2.445898 3.028839 2.128985 1.090150 0.000000 16 H 3.680132 3.680132 2.128985 1.090150 1.786463 17 H 3.028839 2.445898 2.128985 1.090150 1.786463 16 17 16 H 0.000000 17 H 1.786463 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 0.871486 0.871486 0.871486 2 1 0 1.496366 1.496366 0.233146 3 1 0 0.233146 1.496366 1.496366 4 1 0 1.496366 0.233146 1.496366 5 6 0 -0.871486 -0.871486 0.871486 6 6 0 0.871486 -0.871486 -0.871486 7 1 0 -1.496366 -1.496366 0.233146 8 1 0 -0.233146 -1.496366 1.496366 9 1 0 -1.496366 -0.233146 1.496366 10 1 0 1.496366 -1.496366 -0.233146 11 1 0 0.233146 -1.496366 -1.496366 12 1 0 1.496366 -0.233146 -1.496366 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.871486 0.871486 -0.871486 15 1 0 -1.496366 0.233146 -1.496366 16 1 0 -1.496366 1.496366 -0.233146 17 1 0 -0.233146 1.496366 -1.496366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172237 4.6172237 4.6172237 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 213.0863855275 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326798 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.29D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.08D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.46D-14 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19644 -0.92555 -0.92555 -0.92555 -0.80748 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13304 -0.06864 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29159 0.29159 0.29159 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37126 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62482 0.62482 Alpha virt. eigenvalues -- 0.62482 0.67851 0.67851 0.67851 0.67964 Alpha virt. eigenvalues -- 0.72997 0.73117 0.73117 0.73117 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77917 0.77917 0.77917 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27491 1.27491 1.27491 1.30283 Alpha virt. eigenvalues -- 1.30283 1.30283 1.58811 1.61875 1.61875 Alpha virt. eigenvalues -- 1.61875 1.63897 1.63897 1.69265 1.69265 Alpha virt. eigenvalues -- 1.69265 1.82230 1.82230 1.82230 1.83662 Alpha virt. eigenvalues -- 1.86857 1.86857 1.86857 1.90595 1.91326 Alpha virt. eigenvalues -- 1.91326 1.91326 1.92367 1.92367 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21818 2.21818 2.21818 Alpha virt. eigenvalues -- 2.40716 2.40716 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47246 2.47847 2.47847 2.47847 2.66413 Alpha virt. eigenvalues -- 2.66413 2.66413 2.71266 2.71266 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95985 3.03762 3.03762 Alpha virt. eigenvalues -- 3.03762 3.20529 3.20529 3.20529 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32456 3.32456 3.96308 Alpha virt. eigenvalues -- 4.31126 4.33172 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 8 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 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 0.00004 0.00009 -0.00002 0.00002 0.00004 19 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 20 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 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 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 24 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 25 3PZ 0.00004 0.00009 0.00002 -0.00002 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 -0.00002 0.00009 0.00004 29 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 30 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00021 -0.00037 0.00021 0.00021 34 2PY 0.00016 -0.00037 -0.00021 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00002 0.00160 -0.00002 0.00018 38 3PY -0.00004 0.00160 0.00002 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00436 0.00445 -0.00436 -0.00457 41 4YY 0.00010 0.00445 0.00436 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 46 6 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 47 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 48 2PX -0.00016 0.00021 -0.00037 0.00021 -0.00021 49 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 50 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 51 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 52 3PX 0.00004 -0.00002 0.00160 -0.00002 -0.00018 53 3PY -0.00004 0.00160 -0.00002 0.00002 0.00018 54 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 55 4XX 0.00010 0.00436 -0.00445 0.00436 -0.00457 56 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 57 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 58 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 59 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 60 4YZ 0.00010 0.00008 0.00003 0.00008 0.00001 61 7 H 1S 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0.00061 0.00053 -0.00079 0.00053 0.00000 117 4ZZ 0.00061 0.00053 0.00053 -0.00079 0.00000 118 4XY 0.00088 -0.00003 -0.00003 0.00075 0.00000 119 4XZ 0.00088 -0.00003 0.00075 -0.00003 0.00000 120 4YZ 0.00088 0.00075 -0.00003 -0.00003 -0.00006 121 15 H 1S -0.00204 -0.00200 -0.00018 -0.00200 0.00003 122 2S -0.00465 -0.00623 -0.00014 -0.00623 0.00021 123 3PX 0.00000 0.00003 0.00001 0.00005 0.00000 124 3PY 0.00001 0.00001 -0.00003 0.00001 0.00000 125 3PZ 0.00000 0.00005 0.00001 0.00003 0.00000 126 16 H 1S -0.00204 -0.00200 -0.00200 -0.00018 0.00003 127 2S -0.00465 -0.00623 -0.00623 -0.00014 0.00021 128 3PX 0.00000 0.00003 0.00005 0.00001 0.00000 129 3PY 0.00000 0.00005 0.00003 0.00001 0.00000 130 3PZ 0.00001 0.00001 0.00001 -0.00003 0.00000 131 17 H 1S -0.00204 -0.00018 -0.00200 -0.00200 -0.00001 132 2S -0.00465 -0.00014 -0.00623 -0.00623 -0.00022 133 3PX 0.00001 -0.00003 0.00001 0.00001 0.00000 134 3PY 0.00000 0.00001 0.00003 0.00005 0.00000 135 3PZ 0.00000 0.00001 0.00005 0.00003 0.00000 101 102 103 104 105 101 4YY 0.00118 102 4ZZ -0.00006 0.00118 103 4XY 0.00000 0.00000 0.00136 104 4XZ 0.00000 0.00000 0.00000 0.00136 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 106 14 C 1S 0.00000 0.00000 -0.00005 -0.00005 -0.00005 107 2S 0.00008 0.00008 0.00074 0.00074 0.00074 108 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 109 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 110 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 111 3S 0.00042 0.00042 0.00041 0.00041 0.00041 112 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 113 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 114 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 116 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 117 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 118 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 119 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 121 15 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 122 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 127 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 132 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 C 1S 2.05256 107 2S -0.01294 0.31572 108 2PX 0.00000 0.00000 0.39268 109 2PY 0.00000 0.00000 0.00000 0.39268 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.39268 111 3S -0.03272 0.23336 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 115 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03122 0.03194 0.03659 0.03194 122 2S -0.00100 0.01455 0.01674 0.01944 0.01674 123 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 124 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 125 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 126 16 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 127 2S -0.00100 0.01455 0.01674 0.01674 0.01944 128 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 129 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 130 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 131 17 H 1S -0.00191 0.03122 0.03659 0.03194 0.03194 132 2S -0.00100 0.01455 0.01944 0.01674 0.01674 133 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 134 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 135 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 111 112 113 114 115 111 3S 0.29845 112 3PX 0.00000 0.07121 113 3PY 0.00000 0.00000 0.07121 114 3PZ 0.00000 0.00000 0.00000 0.07121 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 122 2S 0.02313 0.01517 0.02131 0.01517 -0.00048 123 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 124 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 125 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 126 16 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 127 2S 0.02313 0.01517 0.01517 0.02131 -0.00048 128 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 129 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 130 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 131 17 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 132 2S 0.02313 0.02131 0.01517 0.01517 -0.00003 133 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 134 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 135 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 122 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 123 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 124 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 125 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 126 16 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 127 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 128 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 129 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 130 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 131 17 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 132 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 133 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 134 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 135 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21393 122 2S 0.09195 0.10132 123 3PX 0.00000 0.00000 0.00026 124 3PY 0.00000 0.00000 0.00000 0.00021 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 126 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 127 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21393 127 2S 0.09195 0.10132 128 3PX 0.00000 0.00000 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 131 17 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21393 132 2S 0.09195 0.10132 133 3PX 0.00000 0.00000 0.00021 134 3PY 0.00000 0.00000 0.00000 0.00026 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60776 7 3PX 0.27019 8 3PY 0.27019 9 3PZ 0.27019 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52577 17 2S 0.28071 18 3PX 0.00421 19 3PY 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52577 22 2S 0.28071 23 3PX 0.00345 24 3PY 0.00421 25 3PZ 0.00421 26 4 H 1S 0.52577 27 2S 0.28071 28 3PX 0.00421 29 3PY 0.00345 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60776 37 3PX 0.27019 38 3PY 0.27019 39 3PZ 0.27019 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 C 1S 1.99207 47 2S 0.69482 48 2PX 0.69695 49 2PY 0.69695 50 2PZ 0.69695 51 3S 0.60776 52 3PX 0.27019 53 3PY 0.27019 54 3PZ 0.27019 55 4XX -0.01203 56 4YY -0.01203 57 4ZZ -0.01203 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52577 62 2S 0.28071 63 3PX 0.00421 64 3PY 0.00421 65 3PZ 0.00345 66 8 H 1S 0.52577 67 2S 0.28071 68 3PX 0.00345 69 3PY 0.00421 70 3PZ 0.00421 71 9 H 1S 0.52577 72 2S 0.28071 73 3PX 0.00421 74 3PY 0.00345 75 3PZ 0.00421 76 10 H 1S 0.52577 77 2S 0.28071 78 3PX 0.00421 79 3PY 0.00421 80 3PZ 0.00345 81 11 H 1S 0.52577 82 2S 0.28071 83 3PX 0.00345 84 3PY 0.00421 85 3PZ 0.00421 86 12 H 1S 0.52577 87 2S 0.28071 88 3PX 0.00421 89 3PY 0.00345 90 3PZ 0.00421 91 13 N 1S 1.99176 92 2S 0.77960 93 2PX 0.82468 94 2PY 0.82468 95 2PZ 0.82468 96 3S 0.88670 97 3PX 0.41439 98 3PY 0.41439 99 3PZ 0.41439 100 4XX -0.00508 101 4YY -0.00508 102 4ZZ -0.00508 103 4XY 0.01243 104 4XZ 0.01243 105 4YZ 0.01243 106 14 C 1S 1.99207 107 2S 0.69482 108 2PX 0.69695 109 2PY 0.69695 110 2PZ 0.69695 111 3S 0.60776 112 3PX 0.27019 113 3PY 0.27019 114 3PZ 0.27019 115 4XX -0.01203 116 4YY -0.01203 117 4ZZ -0.01203 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52577 122 2S 0.28071 123 3PX 0.00421 124 3PY 0.00345 125 3PZ 0.00421 126 16 H 1S 0.52577 127 2S 0.28071 128 3PX 0.00421 129 3PY 0.00421 130 3PZ 0.00345 131 17 H 1S 0.52577 132 2S 0.28071 133 3PX 0.00345 134 3PY 0.00421 135 3PZ 0.00421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928651 0.390119 0.390119 0.390119 -0.045895 -0.045895 2 H 0.390119 0.499864 -0.023038 -0.023038 0.003861 -0.002989 3 H 0.390119 -0.023038 0.499864 -0.023038 -0.002989 0.003861 4 H 0.390119 -0.023038 -0.023038 0.499864 -0.002989 -0.002989 5 C -0.045895 0.003861 -0.002989 -0.002989 4.928651 -0.045895 6 C -0.045895 -0.002989 0.003861 -0.002989 -0.045895 4.928651 7 H 0.003861 -0.000192 0.000011 0.000011 0.390119 -0.002989 8 H -0.002989 0.000011 -0.000389 0.003155 0.390119 -0.002989 9 H -0.002989 0.000011 0.003155 -0.000389 0.390119 0.003861 10 H -0.002989 -0.000389 0.000011 0.003155 -0.002989 0.390119 11 H 0.003861 0.000011 -0.000192 0.000011 -0.002989 0.390119 12 H -0.002989 0.003155 0.000011 -0.000389 0.003861 0.390119 13 N 0.240669 -0.028831 -0.028831 -0.028831 0.240669 0.240669 14 C -0.045895 -0.002989 -0.002989 0.003861 -0.045895 -0.045895 15 H 0.003861 0.000011 0.000011 -0.000192 -0.002989 -0.002989 16 H -0.002989 -0.000389 0.003155 0.000011 -0.002989 0.003861 17 H -0.002989 0.003155 -0.000389 0.000011 0.003861 -0.002989 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.002989 -0.002989 0.003861 -0.002989 2 H -0.000192 0.000011 0.000011 -0.000389 0.000011 0.003155 3 H 0.000011 -0.000389 0.003155 0.000011 -0.000192 0.000011 4 H 0.000011 0.003155 -0.000389 0.003155 0.000011 -0.000389 5 C 0.390119 0.390119 0.390119 -0.002989 -0.002989 0.003861 6 C -0.002989 -0.002989 0.003861 0.390119 0.390119 0.390119 7 H 0.499864 -0.023038 -0.023038 -0.000389 0.003155 0.000011 8 H -0.023038 0.499864 -0.023038 0.003155 -0.000389 0.000011 9 H -0.023038 -0.023038 0.499864 0.000011 0.000011 -0.000192 10 H -0.000389 0.003155 0.000011 0.499864 -0.023038 -0.023038 11 H 0.003155 -0.000389 0.000011 -0.023038 0.499864 -0.023038 12 H 0.000011 0.000011 -0.000192 -0.023038 -0.023038 0.499864 13 N -0.028831 -0.028831 -0.028831 -0.028831 -0.028831 -0.028831 14 C -0.002989 0.003861 -0.002989 0.003861 -0.002989 -0.002989 15 H 0.003155 0.000011 -0.000389 0.000011 0.003155 -0.000389 16 H -0.000389 0.000011 0.003155 -0.000192 0.000011 0.000011 17 H 0.000011 -0.000192 0.000011 0.000011 -0.000389 0.003155 13 14 15 16 17 1 C 0.240669 -0.045895 0.003861 -0.002989 -0.002989 2 H -0.028831 -0.002989 0.000011 -0.000389 0.003155 3 H -0.028831 -0.002989 0.000011 0.003155 -0.000389 4 H -0.028831 0.003861 -0.000192 0.000011 0.000011 5 C 0.240669 -0.045895 -0.002989 -0.002989 0.003861 6 C 0.240669 -0.045895 -0.002989 0.003861 -0.002989 7 H -0.028831 -0.002989 0.003155 -0.000389 0.000011 8 H -0.028831 0.003861 0.000011 0.000011 -0.000192 9 H -0.028831 -0.002989 -0.000389 0.003155 0.000011 10 H -0.028831 0.003861 0.000011 -0.000192 0.000011 11 H -0.028831 -0.002989 0.003155 0.000011 -0.000389 12 H -0.028831 -0.002989 -0.000389 0.000011 0.003155 13 N 6.780616 0.240669 -0.028831 -0.028831 -0.028831 14 C 0.240669 4.928651 0.390119 0.390119 0.390119 15 H -0.028831 0.390119 0.499864 -0.023038 -0.023038 16 H -0.028831 0.390119 -0.023038 0.499864 -0.023038 17 H -0.028831 0.390119 -0.023038 -0.023038 0.499864 Mulliken charges: 1 1 C -0.195648 2 H 0.181660 3 H 0.181660 4 H 0.181660 5 C -0.195648 6 C -0.195648 7 H 0.181660 8 H 0.181660 9 H 0.181660 10 H 0.181660 11 H 0.181660 12 H 0.181660 13 N -0.397324 14 C -0.195648 15 H 0.181660 16 H 0.181660 17 H 0.181660 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349331 5 C 0.349331 6 C 0.349331 13 N -0.397324 14 C 0.349331 APT charges: 1 1 C 0.190507 2 H 0.049958 3 H 0.049958 4 H 0.049958 5 C 0.190507 6 C 0.190507 7 H 0.049958 8 H 0.049958 9 H 0.049958 10 H 0.049958 11 H 0.049958 12 H 0.049958 13 N -0.361519 14 C 0.190507 15 H 0.049958 16 H 0.049958 17 H 0.049958 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340380 5 C 0.340380 6 C 0.340380 13 N -0.361519 14 C 0.340380 Electronic spatial extent (au): = 447.1370 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= -25.8366 YY= -25.8366 ZZ= -25.8366 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= 0.9884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0925 YYYY= -181.0925 ZZZZ= -181.0925 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9815 XXZZ= -53.9815 YYZZ= -53.9815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130863855275D+02 E-N=-9.116330206004D+02 KE= 2.120116151636D+02 Symmetry A KE= 8.621754456325D+01 Symmetry B1 KE= 4.193135686679D+01 Symmetry B2 KE= 4.193135686679D+01 Symmetry B3 KE= 4.193135686679D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648812 21.960536 2 (T2)--O -10.414353 15.884879 3 (T2)--O -10.414353 15.884879 4 (T2)--O -10.414353 15.884879 5 (A1)--O -10.414334 15.880948 6 (A1)--O -1.196435 1.779424 7 (T2)--O -0.925552 1.425068 8 (T2)--O -0.925552 1.425068 9 (T2)--O -0.925552 1.425068 10 (A1)--O -0.807476 1.477485 11 (T2)--O -0.698966 1.209795 12 (T2)--O -0.698966 1.209795 13 (T2)--O -0.698966 1.209795 14 (E)--O -0.622465 1.005189 15 (E)--O -0.622465 1.005189 16 (T1)--O -0.580342 1.123510 17 (T1)--O -0.580342 1.123510 18 (T1)--O -0.580342 1.123510 19 (T2)--O -0.579338 1.322428 20 (T2)--O -0.579338 1.322428 21 (T2)--O -0.579338 1.322428 22 (A1)--V -0.133043 1.097917 23 (A1)--V -0.068644 1.893711 24 (T2)--V -0.066617 1.237472 25 (T2)--V -0.066617 1.237472 26 (T2)--V -0.066617 1.237472 27 (T2)--V -0.026325 1.422513 28 (T2)--V -0.026325 1.422513 29 (T2)--V -0.026325 1.422513 30 (E)--V -0.011632 0.925484 31 (E)--V -0.011632 0.925484 32 (T2)--V -0.004262 1.250640 33 (T2)--V -0.004262 1.250640 34 (T2)--V -0.004262 1.250640 35 (T1)--V 0.038874 1.082413 36 (T1)--V 0.038874 1.082413 37 (T1)--V 0.038874 1.082413 38 (T2)--V 0.291588 1.860536 39 (T2)--V 0.291588 1.860536 40 (T2)--V 0.291588 1.860536 41 (E)--V 0.296751 1.612311 42 (E)--V 0.296751 1.612311 43 (A1)--V 0.371258 2.562142 44 (T2)--V 0.448440 1.799591 45 (T2)--V 0.448440 1.799591 46 (T2)--V 0.448440 1.799591 47 (T2)--V 0.548196 2.690382 48 (T2)--V 0.548196 2.690382 49 (T2)--V 0.548196 2.690382 50 (T1)--V 0.624821 2.184698 51 (T1)--V 0.624821 2.184698 52 (T1)--V 0.624821 2.184698 53 (T1)--V 0.678515 2.038880 54 (T1)--V 0.678515 2.038880 55 (T1)--V 0.678515 2.038880 56 (A1)--V 0.679636 2.464720 57 (A1)--V 0.729969 2.008942 58 (T2)--V 0.731171 2.542630 59 (T2)--V 0.731171 2.542630 60 (T2)--V 0.731171 2.542630 61 (E)--V 0.738246 2.409630 62 (E)--V 0.738246 2.409630 63 (T2)--V 0.779166 2.515108 64 (T2)--V 0.779166 2.515108 65 (T2)--V 0.779166 2.515108 66 (E)--V 1.035912 2.366858 67 (E)--V 1.035912 2.366858 68 (T2)--V 1.274907 2.475809 69 (T2)--V 1.274907 2.475809 70 (T2)--V 1.274907 2.475809 71 (T1)--V 1.302831 2.559900 72 (T1)--V 1.302831 2.559900 73 (T1)--V 1.302831 2.559900 74 (A1)--V 1.588109 3.270569 75 (T2)--V 1.618749 3.118107 76 (T2)--V 1.618749 3.118107 77 (T2)--V 1.618749 3.118107 78 (E)--V 1.638969 2.948449 79 (E)--V 1.638969 2.948449 80 (T2)--V 1.692649 3.372805 81 (T2)--V 1.692649 3.372805 82 (T2)--V 1.692649 3.372805 83 (T1)--V 1.822300 2.892446 84 (T1)--V 1.822300 2.892446 85 (T1)--V 1.822300 2.892446 86 (A2)--V 1.836622 2.834282 87 (T2)--V 1.868567 3.234697 88 (T2)--V 1.868567 3.234697 89 (T2)--V 1.868567 3.234697 90 (A1)--V 1.905951 3.698563 91 (T1)--V 1.913258 3.202691 92 (T1)--V 1.913258 3.202691 93 (T1)--V 1.913258 3.202691 94 (E)--V 1.923667 3.138804 95 (E)--V 1.923667 3.138804 96 (T2)--V 2.104980 3.465586 97 (T2)--V 2.104980 3.465586 98 (T2)--V 2.104980 3.465586 99 (T1)--V 2.218183 3.347269 100 (T1)--V 2.218183 3.347269 101 (T1)--V 2.218183 3.347269 102 (E)--V 2.407162 3.679665 103 (E)--V 2.407162 3.679665 104 (T2)--V 2.441427 3.628288 105 (T2)--V 2.441427 3.628288 106 (T2)--V 2.441427 3.628288 107 (A1)--V 2.472461 3.568790 108 (T2)--V 2.478467 3.768860 109 (T2)--V 2.478467 3.768860 110 (T2)--V 2.478467 3.768860 111 (T1)--V 2.664128 3.788504 112 (T1)--V 2.664128 3.788504 113 (T1)--V 2.664128 3.788504 114 (E)--V 2.712657 4.020558 115 (E)--V 2.712657 4.020558 116 (T2)--V 2.752771 4.201774 117 (T2)--V 2.752771 4.201774 118 (T2)--V 2.752771 4.201774 119 (A1)--V 2.959849 4.909609 120 (T2)--V 3.037621 4.951389 121 (T2)--V 3.037621 4.951389 122 (T2)--V 3.037621 4.951389 123 (T1)--V 3.205292 5.056708 124 (T1)--V 3.205292 5.056708 125 (T1)--V 3.205292 5.056708 126 (T2)--V 3.233268 5.099124 127 (T2)--V 3.233268 5.099124 128 (T2)--V 3.233268 5.099124 129 (E)--V 3.324556 5.147261 130 (E)--V 3.324556 5.147261 131 (A1)--V 3.963078 10.541201 132 (A1)--V 4.311258 10.095415 133 (T2)--V 4.331718 10.115403 134 (T2)--V 4.331718 10.115403 135 (T2)--V 4.331718 10.115403 Total kinetic energy from orbitals= 2.120116151636D+02 Exact polarizability: 47.616 0.000 47.616 0.000 0.000 47.616 Approx polarizability: 63.539 0.000 63.539 0.000 0.000 63.539 ******************************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: NMe4+ Frequency Analysis Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11516 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10830 4 C 1 S Ryd( 4S) 0.00001 4.13168 5 C 1 px Val( 2p) 1.11811 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48240 7 C 1 py Val( 2p) 1.11811 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48240 9 C 1 pz Val( 2p) 1.11811 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48240 11 C 1 dxy Ryd( 3d) 0.00114 2.26507 12 C 1 dxz Ryd( 3d) 0.00114 2.26507 13 C 1 dyz Ryd( 3d) 0.00114 2.26507 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85423 15 C 1 dz2 Ryd( 3d) 0.00017 1.85423 16 H 2 S Val( 1S) 0.72992 -0.09190 17 H 2 S Ryd( 2S) 0.00050 0.47454 18 H 2 px Ryd( 2p) 0.00019 2.37463 19 H 2 py Ryd( 2p) 0.00019 2.37463 20 H 2 pz Ryd( 2p) 0.00012 2.35337 21 H 3 S Val( 1S) 0.72992 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47454 23 H 3 px Ryd( 2p) 0.00012 2.35337 24 H 3 py Ryd( 2p) 0.00019 2.37463 25 H 3 pz Ryd( 2p) 0.00019 2.37463 26 H 4 S Val( 1S) 0.72992 -0.09190 27 H 4 S Ryd( 2S) 0.00050 0.47454 28 H 4 px Ryd( 2p) 0.00019 2.37463 29 H 4 py Ryd( 2p) 0.00012 2.35337 30 H 4 pz Ryd( 2p) 0.00019 2.37463 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11516 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10830 34 C 5 S Ryd( 4S) 0.00001 4.13168 35 C 5 px Val( 2p) 1.11811 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48240 37 C 5 py Val( 2p) 1.11811 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48240 39 C 5 pz Val( 2p) 1.11811 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48240 41 C 5 dxy Ryd( 3d) 0.00114 2.26507 42 C 5 dxz Ryd( 3d) 0.00114 2.26507 43 C 5 dyz Ryd( 3d) 0.00114 2.26507 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85423 45 C 5 dz2 Ryd( 3d) 0.00017 1.85423 46 C 6 S Cor( 1S) 1.99947 -10.29166 47 C 6 S Val( 2S) 1.11516 -0.47637 48 C 6 S Ryd( 3S) 0.00132 1.10830 49 C 6 S Ryd( 4S) 0.00001 4.13168 50 C 6 px Val( 2p) 1.11811 -0.28836 51 C 6 px Ryd( 3p) 0.00313 0.48240 52 C 6 py Val( 2p) 1.11811 -0.28836 53 C 6 py Ryd( 3p) 0.00313 0.48240 54 C 6 pz Val( 2p) 1.11811 -0.28836 55 C 6 pz Ryd( 3p) 0.00313 0.48240 56 C 6 dxy Ryd( 3d) 0.00114 2.26507 57 C 6 dxz Ryd( 3d) 0.00114 2.26507 58 C 6 dyz Ryd( 3d) 0.00114 2.26507 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85423 60 C 6 dz2 Ryd( 3d) 0.00017 1.85423 61 H 7 S Val( 1S) 0.72992 -0.09190 62 H 7 S Ryd( 2S) 0.00050 0.47454 63 H 7 px Ryd( 2p) 0.00019 2.37463 64 H 7 py Ryd( 2p) 0.00019 2.37463 65 H 7 pz Ryd( 2p) 0.00012 2.35337 66 H 8 S Val( 1S) 0.72992 -0.09190 67 H 8 S Ryd( 2S) 0.00050 0.47454 68 H 8 px Ryd( 2p) 0.00012 2.35337 69 H 8 py Ryd( 2p) 0.00019 2.37463 70 H 8 pz Ryd( 2p) 0.00019 2.37463 71 H 9 S Val( 1S) 0.72992 -0.09190 72 H 9 S Ryd( 2S) 0.00050 0.47454 73 H 9 px Ryd( 2p) 0.00019 2.37463 74 H 9 py Ryd( 2p) 0.00012 2.35337 75 H 9 pz Ryd( 2p) 0.00019 2.37463 76 H 10 S Val( 1S) 0.72992 -0.09190 77 H 10 S Ryd( 2S) 0.00050 0.47454 78 H 10 px Ryd( 2p) 0.00019 2.37463 79 H 10 py Ryd( 2p) 0.00019 2.37463 80 H 10 pz Ryd( 2p) 0.00012 2.35337 81 H 11 S Val( 1S) 0.72992 -0.09190 82 H 11 S Ryd( 2S) 0.00050 0.47454 83 H 11 px Ryd( 2p) 0.00012 2.35337 84 H 11 py Ryd( 2p) 0.00019 2.37463 85 H 11 pz Ryd( 2p) 0.00019 2.37463 86 H 12 S Val( 1S) 0.72992 -0.09190 87 H 12 S Ryd( 2S) 0.00050 0.47454 88 H 12 px Ryd( 2p) 0.00019 2.37463 89 H 12 py Ryd( 2p) 0.00012 2.35337 90 H 12 pz Ryd( 2p) 0.00019 2.37463 91 N 13 S Cor( 1S) 1.99950 -14.47976 92 N 13 S Val( 2S) 1.25380 -0.81912 93 N 13 S Ryd( 3S) 0.00062 1.57252 94 N 13 S Ryd( 4S) 0.00000 3.84426 95 N 13 px Val( 2p) 1.34532 -0.49709 96 N 13 px Ryd( 3p) 0.00024 0.77515 97 N 13 py Val( 2p) 1.34532 -0.49709 98 N 13 py Ryd( 3p) 0.00024 0.77515 99 N 13 pz Val( 2p) 1.34532 -0.49709 100 N 13 pz Ryd( 3p) 0.00024 0.77515 101 N 13 dxy Ryd( 3d) 0.00106 2.14127 102 N 13 dxz Ryd( 3d) 0.00106 2.14127 103 N 13 dyz Ryd( 3d) 0.00106 2.14127 104 N 13 dx2y2 Ryd( 3d) 0.00070 1.71275 105 N 13 dz2 Ryd( 3d) 0.00070 1.71275 106 C 14 S Cor( 1S) 1.99947 -10.29166 107 C 14 S Val( 2S) 1.11516 -0.47637 108 C 14 S Ryd( 3S) 0.00132 1.10830 109 C 14 S Ryd( 4S) 0.00001 4.13168 110 C 14 px Val( 2p) 1.11811 -0.28836 111 C 14 px Ryd( 3p) 0.00313 0.48240 112 C 14 py Val( 2p) 1.11811 -0.28836 113 C 14 py Ryd( 3p) 0.00313 0.48240 114 C 14 pz Val( 2p) 1.11811 -0.28836 115 C 14 pz Ryd( 3p) 0.00313 0.48240 116 C 14 dxy Ryd( 3d) 0.00114 2.26507 117 C 14 dxz Ryd( 3d) 0.00114 2.26507 118 C 14 dyz Ryd( 3d) 0.00114 2.26507 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85423 120 C 14 dz2 Ryd( 3d) 0.00017 1.85423 121 H 15 S Val( 1S) 0.72992 -0.09190 122 H 15 S Ryd( 2S) 0.00050 0.47454 123 H 15 px Ryd( 2p) 0.00019 2.37463 124 H 15 py Ryd( 2p) 0.00012 2.35337 125 H 15 pz Ryd( 2p) 0.00019 2.37463 126 H 16 S Val( 1S) 0.72992 -0.09190 127 H 16 S Ryd( 2S) 0.00050 0.47454 128 H 16 px Ryd( 2p) 0.00019 2.37463 129 H 16 py Ryd( 2p) 0.00019 2.37463 130 H 16 pz Ryd( 2p) 0.00012 2.35337 131 H 17 S Val( 1S) 0.72992 -0.09190 132 H 17 S Ryd( 2S) 0.00050 0.47454 133 H 17 px Ryd( 2p) 0.00012 2.35337 134 H 17 py Ryd( 2p) 0.00019 2.37463 135 H 17 pz Ryd( 2p) 0.00019 2.37463 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46948 0.01449 6.48344 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48344 1.99947 4.46948 0.01449 6.48344 C 6 -0.48344 1.99947 4.46948 0.01449 6.48344 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 H 9 0.26908 0.00000 0.72992 0.00100 0.73092 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 N 13 -0.29516 1.99950 5.28975 0.00591 7.29516 C 14 -0.48344 1.99947 4.46948 0.01449 6.48344 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 H 17 0.26908 0.00000 0.72992 0.00100 0.73092 ======================================================================= * 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) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) N 13 [core]2S( 1.25)2p( 4.04) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82964 0.17036 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83230 ( 99.476% of 32) ================== ============================ Total Lewis 41.82964 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17036 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98452) BD ( 1) C 1 - N 13 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 13 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 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 6. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 7. (1.99118) BD ( 1) C 5 - H 9 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 8. (1.98452) BD ( 1) C 5 - N 13 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 13 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 6 - H 10 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 11 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 11. (1.99118) BD ( 1) C 6 - H 12 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 12. (1.98452) BD ( 1) C 6 - N 13 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 13 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. (1.98452) BD ( 1) N 13 - C 14 ( 66.35%) 0.8146* N 13 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 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 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 6 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. (1.99950) CR ( 1) N 13 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 21. (1.99946) CR ( 1) C 14 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 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 0.2009 -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 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 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%)d50.43( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 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 0.0294 0.0294 -0.0201 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 0.0294 0.0294 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 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 0.2009 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 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 -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%)d50.43( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00304) RY*( 1) C 6 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 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0201 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 -0.0294 0.0294 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 0.0294 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0201 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 -0.0201 -0.0294 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 -0.0294 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. (0.00070) RY*( 1) N 13 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 89. (0.00070) RY*( 2) N 13 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 90. (0.00062) RY*( 3) N 13 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 91. (0.00058) RY*( 4) N 13 s( 0.00%)p 1.00( 5.71%)d16.51( 94.29%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 92. (0.00058) RY*( 5) N 13 s( 0.00%)p 1.00( 5.71%)d16.51( 94.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2381 0.9710 0.0000 0.0000 0.0000 0.0000 93. (0.00058) RY*( 6) N 13 s( 0.00%)p 1.00( 5.71%)d16.51( 94.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2381 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 0.0000 94. (0.00022) RY*( 7) N 13 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.2381 0.0000 0.0000 0.0000 0.0000 95. (0.00022) RY*( 8) N 13 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2381 0.0000 0.0000 96. (0.00022) RY*( 9) N 13 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 0.0000 0.0000 0.0000 0.2381 0.0000 0.0000 0.0000 97. (0.00000) RY*(10) N 13 s(100.00%) 98. (0.00304) RY*( 1) C 14 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 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 -0.0294 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0201 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 0.0294 -0.0294 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 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 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00458) 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 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00458) 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 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 13 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 13 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 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 125. (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 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 126. (0.00458) BD*( 1) C 5 - H 9 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 127. (0.01803) BD*( 1) C 5 - N 13 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 13 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 6 - H 10 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 129. (0.00458) BD*( 1) C 6 - H 11 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 130. (0.00458) BD*( 1) C 6 - H 12 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 131. (0.01803) BD*( 1) C 6 - N 13 ( 66.35%) 0.8146* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 13 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. (0.01803) BD*( 1) N 13 - C 14 ( 33.65%) 0.5801* N 13 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 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 133. (0.00458) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00458) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.00458) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 6 - N 13 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 4. BD ( 1) C 1 - N 13 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 13 / 54. RY*( 1) C 6 0.98 1.60 0.035 4. BD ( 1) C 1 - N 13 / 98. RY*( 1) C 14 0.94 1.60 0.035 4. BD ( 1) C 1 - N 13 /124. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /129. BD*( 1) C 6 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /131. BD*( 1) C 6 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 5. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 6. BD ( 1) C 5 - H 8 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 7. BD ( 1) C 5 - H 9 /131. BD*( 1) C 6 - N 13 2.62 0.77 0.040 8. BD ( 1) C 5 - N 13 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 13 / 54. RY*( 1) C 6 0.94 1.60 0.035 8. BD ( 1) C 5 - N 13 / 98. RY*( 1) C 14 0.98 1.60 0.035 8. BD ( 1) C 5 - N 13 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /130. BD*( 1) C 6 - H 12 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /131. BD*( 1) C 6 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 9. BD ( 1) C 6 - H 10 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 10. BD ( 1) C 6 - H 11 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 11. BD ( 1) C 6 - H 12 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 12. BD ( 1) C 6 - N 13 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 6 - N 13 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 6 - N 13 / 99. RY*( 2) C 14 1.28 1.60 0.040 12. BD ( 1) C 6 - N 13 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 6 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 12. BD ( 1) C 6 - N 13 /126. BD*( 1) C 5 - H 9 1.08 1.18 0.032 12. BD ( 1) C 6 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 12. BD ( 1) C 6 - N 13 /132. BD*( 1) N 13 - C 14 0.66 0.97 0.023 12. BD ( 1) C 6 - N 13 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 / 22. RY*( 1) C 1 0.94 1.60 0.035 13. BD ( 1) N 13 - C 14 / 44. RY*( 1) C 5 0.98 1.60 0.035 13. BD ( 1) N 13 - C 14 / 55. RY*( 2) C 6 1.28 1.60 0.040 13. BD ( 1) N 13 - C 14 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 13. BD ( 1) N 13 - C 14 /125. BD*( 1) C 5 - H 8 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 13. BD ( 1) N 13 - C 14 /128. BD*( 1) C 6 - H 10 1.08 1.18 0.032 13. BD ( 1) N 13 - C 14 /131. BD*( 1) C 6 - N 13 0.66 0.97 0.023 14. BD ( 1) C 14 - H 15 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /131. BD*( 1) C 6 - N 13 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 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 / 64. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 68. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 / 72. RY*( 1) H 9 0.53 10.76 0.067 19. CR ( 1) C 6 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 6 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 6 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) N 13 / 24. RY*( 3) C 1 0.77 15.39 0.097 20. CR ( 1) N 13 / 46. RY*( 3) C 5 0.77 15.39 0.097 20. CR ( 1) N 13 / 56. RY*( 3) C 6 0.77 15.39 0.097 20. CR ( 1) N 13 /100. RY*( 3) C 14 0.77 15.39 0.097 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 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 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 132(v) 4. BD ( 1) C 1 - N 13 1.98452 -0.90687 45(v),124(v),129(v),133(v) 54(v),98(v),127(g),131(g) 132(g) 5. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 6. BD ( 1) C 5 - H 8 1.99118 -0.71141 132(v) 7. BD ( 1) C 5 - H 9 1.99118 -0.71141 131(v) 8. BD ( 1) C 5 - N 13 1.98452 -0.90687 23(v),120(v),130(v),135(v) 98(v),54(v),123(g),131(g) 132(g) 9. BD ( 1) C 6 - H 10 1.99118 -0.71141 132(v) 10. BD ( 1) C 6 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 6 - H 12 1.99118 -0.71141 127(v) 12. BD ( 1) C 6 - N 13 1.98452 -0.90687 99(v),121(v),126(v),134(v) 22(v),44(v),123(g),127(g) 132(g) 13. BD ( 1) N 13 - C 14 1.98452 -0.90687 55(v),122(v),125(v),128(v) 44(v),22(v),123(g),127(g) 131(g) 14. BD ( 1) C 14 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71141 131(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71141 127(v) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 64(v),68(v),72(v) 19. CR ( 1) C 6 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) N 13 1.99950 -14.47990 24(v),46(v),56(v),100(v) 21. CR ( 1) C 14 1.99946 -10.29152 108(v),112(v),116(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69103 24. RY*( 3) C 1 0.00145 0.91432 25. RY*( 4) C 1 0.00027 0.83225 26. RY*( 5) C 1 0.00001 2.16129 27. RY*( 6) C 1 0.00001 2.16120 28. RY*( 7) C 1 0.00001 2.15992 29. RY*( 8) C 1 0.00001 1.83151 30. RY*( 9) C 1 0.00001 1.83149 31. RY*( 10) C 1 0.00000 3.88486 32. RY*( 1) H 2 0.00050 0.46982 33. RY*( 2) H 2 0.00006 2.17032 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77216 36. RY*( 1) H 3 0.00050 0.46982 37. RY*( 2) H 3 0.00006 2.17032 38. RY*( 3) H 3 0.00005 2.15983 39. RY*( 4) H 3 0.00000 2.77216 40. RY*( 1) H 4 0.00050 0.46982 41. RY*( 2) H 4 0.00006 2.17032 42. RY*( 3) H 4 0.00005 2.15983 43. RY*( 4) H 4 0.00000 2.77216 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91432 47. RY*( 4) C 5 0.00027 0.83225 48. RY*( 5) C 5 0.00001 2.16129 49. RY*( 6) C 5 0.00001 2.16120 50. RY*( 7) C 5 0.00001 2.15992 51. RY*( 8) C 5 0.00001 1.83151 52. RY*( 9) C 5 0.00001 1.83149 53. RY*( 10) C 5 0.00000 3.88486 54. RY*( 1) C 6 0.00304 0.69103 55. RY*( 2) C 6 0.00304 0.69103 56. RY*( 3) C 6 0.00145 0.91432 57. RY*( 4) C 6 0.00027 0.83225 58. RY*( 5) C 6 0.00001 2.16129 59. RY*( 6) C 6 0.00001 2.16120 60. RY*( 7) C 6 0.00001 2.15992 61. RY*( 8) C 6 0.00001 1.83151 62. RY*( 9) C 6 0.00001 1.83149 63. RY*( 10) C 6 0.00000 3.88486 64. RY*( 1) H 7 0.00050 0.46982 65. RY*( 2) H 7 0.00006 2.17032 66. RY*( 3) H 7 0.00005 2.15983 67. RY*( 4) H 7 0.00000 2.77216 68. RY*( 1) H 8 0.00050 0.46982 69. RY*( 2) H 8 0.00006 2.17032 70. RY*( 3) H 8 0.00005 2.15983 71. RY*( 4) H 8 0.00000 2.77216 72. RY*( 1) H 9 0.00050 0.46982 73. RY*( 2) H 9 0.00006 2.17032 74. RY*( 3) H 9 0.00005 2.15983 75. RY*( 4) H 9 0.00000 2.77216 76. RY*( 1) H 10 0.00050 0.46982 77. RY*( 2) H 10 0.00006 2.17032 78. RY*( 3) H 10 0.00005 2.15983 79. RY*( 4) H 10 0.00000 2.77216 80. RY*( 1) H 11 0.00050 0.46982 81. RY*( 2) H 11 0.00006 2.17032 82. RY*( 3) H 11 0.00005 2.15983 83. RY*( 4) H 11 0.00000 2.77216 84. RY*( 1) H 12 0.00050 0.46982 85. RY*( 2) H 12 0.00006 2.17032 86. RY*( 3) H 12 0.00005 2.15983 87. RY*( 4) H 12 0.00000 2.77216 88. RY*( 1) N 13 0.00070 1.71275 89. RY*( 2) N 13 0.00070 1.71275 90. RY*( 3) N 13 0.00062 1.57222 91. RY*( 4) N 13 0.00058 2.12459 92. RY*( 5) N 13 0.00058 2.12459 93. RY*( 6) N 13 0.00058 2.12459 94. RY*( 7) N 13 0.00022 0.78956 95. RY*( 8) N 13 0.00022 0.78956 96. RY*( 9) N 13 0.00022 0.78956 97. RY*( 10) N 13 0.00000 3.84426 98. RY*( 1) C 14 0.00304 0.69103 99. RY*( 2) C 14 0.00304 0.69103 100. RY*( 3) C 14 0.00145 0.91432 101. RY*( 4) C 14 0.00027 0.83225 102. RY*( 5) C 14 0.00001 2.16129 103. RY*( 6) C 14 0.00001 2.16120 104. RY*( 7) C 14 0.00001 2.15992 105. RY*( 8) C 14 0.00001 1.83151 106. RY*( 9) C 14 0.00001 1.83149 107. RY*( 10) C 14 0.00000 3.88486 108. RY*( 1) H 15 0.00050 0.46982 109. RY*( 2) H 15 0.00006 2.17032 110. RY*( 3) H 15 0.00005 2.15983 111. RY*( 4) H 15 0.00000 2.77216 112. RY*( 1) H 16 0.00050 0.46982 113. RY*( 2) H 16 0.00006 2.17032 114. RY*( 3) H 16 0.00005 2.15983 115. RY*( 4) H 16 0.00000 2.77216 116. RY*( 1) H 17 0.00050 0.46982 117. RY*( 2) H 17 0.00006 2.17032 118. RY*( 3) H 17 0.00005 2.15983 119. RY*( 4) H 17 0.00000 2.77216 120. BD*( 1) C 1 - H 2 0.00458 0.27785 121. BD*( 1) C 1 - H 3 0.00458 0.27785 122. BD*( 1) C 1 - H 4 0.00458 0.27785 123. BD*( 1) C 1 - N 13 0.01803 0.06152 124. BD*( 1) C 5 - H 7 0.00458 0.27785 125. BD*( 1) C 5 - H 8 0.00458 0.27785 126. BD*( 1) C 5 - H 9 0.00458 0.27785 127. BD*( 1) C 5 - N 13 0.01803 0.06152 128. BD*( 1) C 6 - H 10 0.00458 0.27785 129. BD*( 1) C 6 - H 11 0.00458 0.27785 130. BD*( 1) C 6 - H 12 0.00458 0.27785 131. BD*( 1) C 6 - N 13 0.01803 0.06152 132. BD*( 1) N 13 - C 14 0.01803 0.06152 133. BD*( 1) C 14 - H 15 0.00458 0.27785 134. BD*( 1) C 14 - H 16 0.00458 0.27785 135. BD*( 1) C 14 - H 17 0.00458 0.27785 ------------------------------- Total Lewis 41.82964 ( 99.5944%) Valence non-Lewis 0.12715 ( 0.3027%) Rydberg non-Lewis 0.04320 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0009 -0.0007 34.7114 34.7114 34.7114 Low frequencies --- 216.3615 315.7960 315.7960 Diagonal vibrational polarizability: 1.3866013 1.3866013 1.3866013 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 216.3615 315.7234 315.7234 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0278 0.0607 0.0607 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 -0.02 2 1 -0.20 0.20 0.00 0.19 -0.19 0.03 0.24 -0.23 -0.03 3 1 0.00 -0.20 0.20 0.00 0.16 -0.16 0.03 0.23 -0.23 4 1 0.20 0.00 -0.20 -0.19 -0.03 0.20 -0.20 0.00 0.20 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 -0.02 7 1 0.20 -0.20 0.00 0.19 -0.19 -0.03 0.24 -0.23 0.03 8 1 0.00 0.20 0.20 0.00 0.16 0.16 0.03 0.23 0.23 9 1 -0.20 0.00 -0.20 -0.19 -0.03 -0.19 -0.20 0.00 -0.20 10 1 -0.20 -0.20 0.00 0.23 0.24 -0.03 -0.19 -0.19 -0.03 11 1 0.00 0.20 -0.20 0.00 -0.20 0.20 -0.03 0.19 -0.19 12 1 0.20 0.00 0.20 -0.23 0.03 -0.23 0.16 0.00 0.16 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.02 15 1 -0.20 0.00 0.20 -0.23 0.03 0.23 0.16 0.00 -0.16 16 1 0.20 0.20 0.00 0.23 0.24 0.03 -0.19 -0.19 0.03 17 1 0.00 -0.20 -0.20 0.00 -0.20 -0.20 -0.03 0.19 0.20 4 5 6 T1 E E Frequencies -- 315.7234 363.3854 363.3854 Red. masses -- 1.0333 2.3576 2.3576 Frc consts -- 0.0607 0.1834 0.1834 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.21 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.21 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.15 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.15 10 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 11 1 0.03 0.22 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 12 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.15 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 15 1 -0.21 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.15 16 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 17 1 -0.03 -0.21 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 7 8 9 T2 T2 T2 Frequencies -- 457.6407 457.6407 457.6407 Red. masses -- 2.3731 2.3731 2.3731 Frc consts -- 0.2928 0.2928 0.2928 IR Inten -- 0.2623 0.2623 0.2623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 0.00 0.00 0.00 0.23 3 1 0.01 0.01 -0.16 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.01 -0.15 0.02 -0.30 -0.15 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 6 0.10 0.09 0.00 -0.06 0.06 0.16 0.11 -0.11 0.02 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.00 0.01 0.01 0.21 8 1 0.02 0.02 0.16 0.30 -0.02 -0.14 0.20 0.21 0.02 9 1 0.02 0.03 0.15 0.03 -0.30 0.15 0.21 0.20 0.02 10 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 11 1 0.30 0.02 -0.15 0.02 -0.01 0.15 0.19 -0.21 0.03 12 1 0.03 0.29 0.14 0.02 -0.01 0.16 0.21 -0.21 0.02 13 7 -0.10 -0.11 0.00 -0.11 0.10 0.00 0.00 0.00 -0.15 14 6 0.09 0.09 0.00 -0.06 0.07 -0.16 -0.11 0.11 0.02 15 1 0.02 0.30 -0.14 0.01 -0.01 -0.16 -0.21 0.19 0.03 16 1 0.17 0.17 0.01 -0.13 0.13 -0.28 -0.01 0.00 0.22 17 1 0.29 0.03 0.15 0.02 -0.01 -0.15 -0.21 0.21 0.02 10 11 12 A1 T2 T2 Frequencies -- 735.8121 943.0690 943.0690 Red. masses -- 4.0386 2.6877 2.6877 Frc consts -- 1.2883 1.4084 1.4084 IR Inten -- 0.0000 21.4235 21.4235 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.06 -0.06 0.01 0.13 0.13 0.15 2 1 0.15 0.15 0.13 -0.23 -0.23 -0.30 0.04 0.03 -0.02 3 1 0.13 0.15 0.15 0.12 0.14 0.00 0.11 0.15 0.11 4 1 0.15 0.13 0.15 0.14 0.13 0.00 0.14 0.10 0.10 5 6 -0.15 -0.15 0.15 0.13 0.13 -0.08 0.06 0.06 -0.12 6 6 0.15 -0.15 -0.15 0.08 -0.11 -0.04 -0.07 -0.01 0.01 7 1 -0.15 -0.15 0.13 0.20 0.20 -0.23 -0.11 -0.11 0.21 8 1 -0.13 -0.15 0.15 -0.04 -0.03 -0.06 0.16 0.20 -0.08 9 1 -0.15 -0.13 0.15 -0.02 -0.04 -0.06 0.20 0.15 -0.08 10 1 0.15 -0.15 -0.13 0.24 -0.19 -0.27 0.01 0.16 0.09 11 1 0.13 -0.15 -0.15 0.00 0.04 -0.10 0.27 -0.16 -0.20 12 1 0.15 -0.13 -0.15 -0.13 0.16 0.04 -0.10 0.22 0.22 13 7 0.00 0.00 0.00 -0.05 -0.05 0.22 -0.16 -0.16 -0.08 14 6 -0.15 0.15 -0.15 -0.11 0.08 -0.04 -0.01 -0.07 0.01 15 1 -0.15 0.13 -0.15 0.04 0.00 -0.10 -0.16 0.27 -0.20 16 1 -0.15 0.15 -0.13 -0.19 0.24 -0.27 0.15 0.01 0.09 17 1 -0.13 0.15 -0.15 0.16 -0.13 0.04 0.22 -0.10 0.22 13 14 15 T2 T1 T1 Frequencies -- 943.0690 1080.1730 1080.1730 Red. masses -- 2.6877 1.1939 1.1939 Frc consts -- 1.4084 0.8208 0.8208 IR Inten -- 21.4235 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 -0.04 0.02 0.01 0.02 0.04 -0.06 2 1 -0.09 0.09 0.00 0.03 -0.12 -0.07 0.24 0.21 0.31 3 1 -0.26 -0.13 -0.22 0.19 0.12 0.15 -0.12 -0.21 0.03 4 1 0.14 0.26 0.22 -0.03 -0.12 -0.15 -0.24 -0.19 -0.03 5 6 0.04 -0.04 0.00 -0.04 0.02 -0.01 0.02 0.04 0.06 6 6 -0.10 0.10 0.14 0.04 -0.02 0.06 -0.02 -0.04 0.01 7 1 -0.09 0.08 0.00 0.03 -0.12 0.07 0.24 0.21 -0.31 8 1 -0.26 -0.13 0.22 0.19 0.12 -0.15 -0.12 -0.21 -0.03 9 1 0.14 0.26 -0.22 -0.03 -0.12 0.15 -0.24 -0.19 0.03 10 1 0.04 -0.04 -0.12 0.21 -0.24 -0.31 0.12 0.02 -0.07 11 1 -0.13 0.18 0.09 -0.19 0.24 0.03 0.12 -0.03 -0.15 12 1 -0.18 0.14 0.10 -0.21 0.12 -0.03 -0.12 0.19 0.15 13 7 0.16 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.10 0.10 -0.14 0.04 -0.02 -0.06 -0.02 -0.04 -0.01 15 1 -0.19 0.14 -0.10 -0.21 0.12 0.03 -0.12 0.19 -0.15 16 1 0.04 -0.04 0.12 0.21 -0.24 0.31 0.12 0.03 0.07 17 1 -0.14 0.18 -0.09 -0.19 0.24 -0.03 0.12 -0.03 0.15 16 17 18 T1 E E Frequencies -- 1080.1730 1187.6418 1187.6418 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8208 1.0820 1.0820 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.03 -0.03 0.07 0.06 -0.06 0.00 2 1 0.11 -0.11 0.00 -0.19 -0.20 -0.25 -0.11 0.11 0.00 3 1 0.23 0.11 0.22 0.12 0.20 0.00 -0.21 -0.11 -0.23 4 1 -0.11 -0.23 -0.22 0.19 0.12 0.00 0.11 0.21 0.23 5 6 0.05 -0.05 0.00 0.03 0.03 0.07 -0.06 0.06 0.00 6 6 0.05 0.05 0.00 -0.03 0.03 -0.07 0.06 0.06 0.00 7 1 -0.11 0.11 0.00 0.19 0.20 -0.25 0.11 -0.11 0.00 8 1 -0.23 -0.11 0.22 -0.12 -0.20 0.00 0.21 0.11 -0.23 9 1 0.11 0.23 -0.22 -0.19 -0.12 0.00 -0.11 -0.21 0.23 10 1 -0.11 -0.11 0.00 -0.19 0.20 0.25 -0.11 -0.11 0.00 11 1 -0.23 0.11 0.22 0.12 -0.20 0.00 -0.21 0.11 0.23 12 1 0.11 -0.23 -0.22 0.19 -0.12 0.00 0.11 -0.21 -0.23 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.05 0.00 0.03 -0.03 -0.07 -0.06 -0.06 0.00 15 1 -0.11 0.23 -0.22 -0.19 0.12 0.00 -0.11 0.21 -0.23 16 1 0.11 0.11 0.00 0.19 -0.20 0.25 0.11 0.11 0.00 17 1 0.23 -0.11 0.22 -0.12 0.20 0.00 0.21 -0.11 0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.6092 1305.6092 1305.6092 Red. masses -- 2.0709 2.0709 2.0709 Frc consts -- 2.0799 2.0799 2.0799 IR Inten -- 1.0674 1.0674 1.0674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.00 0.03 0.03 -0.10 -0.05 -0.05 -0.01 2 1 0.20 -0.21 0.00 0.20 0.20 0.24 -0.06 -0.06 -0.02 3 1 0.21 0.08 0.28 -0.09 -0.26 0.08 0.09 0.10 -0.01 4 1 -0.07 -0.20 -0.28 -0.26 -0.10 0.07 0.10 0.10 -0.01 5 6 -0.08 0.08 0.00 0.00 0.01 -0.09 -0.06 -0.06 -0.04 6 6 -0.06 0.06 -0.02 0.01 0.03 -0.09 -0.08 -0.07 -0.03 7 1 0.20 -0.20 0.00 -0.14 -0.14 0.19 -0.16 -0.15 0.15 8 1 0.20 0.08 -0.28 0.03 0.17 0.05 0.13 0.23 0.05 9 1 -0.08 -0.20 0.28 0.16 0.02 0.06 0.23 0.13 0.05 10 1 -0.10 0.11 0.09 -0.23 0.11 0.22 0.15 0.24 0.06 11 1 0.12 -0.17 0.03 0.01 -0.19 0.14 0.21 -0.13 -0.25 12 1 0.17 -0.11 0.03 0.24 -0.12 -0.01 -0.01 0.18 0.29 13 7 0.16 -0.16 0.00 -0.04 -0.05 0.21 0.15 0.15 0.06 14 6 -0.06 0.06 0.02 0.03 0.01 -0.09 -0.07 -0.08 -0.03 15 1 0.17 -0.11 -0.04 -0.19 0.00 0.14 -0.14 0.21 -0.25 16 1 -0.11 0.11 -0.09 0.11 -0.22 0.22 0.24 0.15 0.06 17 1 0.12 -0.18 -0.03 -0.11 0.23 -0.01 0.18 -0.01 0.29 22 23 24 T2 T2 T2 Frequencies -- 1455.7862 1455.7862 1455.7862 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4264 1.4264 1.4264 IR Inten -- 5.9076 5.9076 5.9076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 0.01 0.00 0.03 0.03 0.02 2 1 0.17 0.17 0.36 0.02 -0.02 0.00 -0.09 -0.09 -0.20 3 1 0.35 0.15 0.17 0.01 0.00 0.02 -0.22 -0.12 -0.09 4 1 0.15 0.35 0.17 0.00 -0.02 -0.02 -0.12 -0.22 -0.09 5 6 -0.04 -0.04 0.04 0.00 0.01 0.00 -0.03 -0.03 0.03 6 6 0.01 0.00 0.00 0.04 -0.04 -0.04 -0.03 0.03 0.02 7 1 0.16 0.16 -0.33 0.02 -0.02 0.00 0.12 0.12 -0.25 8 1 0.32 0.14 -0.16 0.01 0.00 -0.02 0.27 0.14 -0.11 9 1 0.14 0.32 -0.16 0.00 -0.01 0.02 0.14 0.27 -0.11 10 1 -0.03 -0.01 0.02 -0.16 0.17 0.34 0.10 -0.10 -0.23 11 1 -0.03 0.01 0.03 -0.33 0.15 0.17 0.24 -0.13 -0.10 12 1 -0.01 0.01 -0.01 -0.15 0.33 0.17 0.13 -0.24 -0.10 13 7 -0.03 -0.03 0.00 0.03 -0.03 0.00 0.00 0.00 0.04 14 6 0.00 0.01 0.00 0.04 -0.04 0.04 0.03 -0.03 0.02 15 1 0.01 -0.02 0.02 -0.15 0.33 -0.17 -0.13 0.24 -0.10 16 1 -0.01 -0.03 0.01 -0.17 0.17 -0.34 -0.10 0.10 -0.23 17 1 0.00 -0.01 -0.01 -0.33 0.15 -0.17 -0.24 0.13 -0.10 25 26 27 T1 T1 T1 Frequencies -- 1489.7817 1489.7817 1489.7817 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3646 1.3646 1.3646 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.02 0.00 -0.02 0.00 -0.02 0.02 2 1 -0.25 0.26 0.01 -0.19 0.09 -0.13 -0.04 0.17 0.16 3 1 0.14 0.20 -0.08 0.14 -0.04 0.16 -0.02 0.25 -0.27 4 1 -0.18 -0.15 0.06 -0.25 -0.01 0.24 0.10 -0.14 -0.21 5 6 -0.02 0.02 0.00 0.02 0.00 0.02 0.00 -0.02 -0.02 6 6 -0.02 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.02 7 1 0.25 -0.25 -0.01 -0.19 0.08 0.13 -0.06 0.19 -0.16 8 1 -0.15 -0.18 -0.05 0.14 -0.05 -0.17 -0.01 0.27 0.27 9 1 0.19 0.14 0.08 -0.25 -0.01 -0.24 0.08 -0.15 0.20 10 1 0.25 0.25 0.00 0.18 0.05 -0.16 -0.09 -0.20 -0.13 11 1 -0.14 0.18 -0.06 -0.14 -0.09 0.21 0.02 -0.25 0.24 12 1 0.18 -0.14 0.07 0.26 0.01 0.27 0.04 0.15 0.16 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.02 0.00 -0.02 0.00 0.02 0.00 0.02 0.02 15 1 -0.19 0.15 0.06 0.26 0.01 -0.27 0.05 0.14 -0.17 16 1 -0.26 -0.26 0.00 0.18 0.05 0.16 -0.07 -0.18 0.13 17 1 0.15 -0.19 -0.07 -0.14 -0.09 -0.21 0.01 -0.24 -0.24 28 29 30 E E A1 Frequencies -- 1504.1192 1504.1192 1509.3038 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5764 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.02 -0.04 -0.04 -0.04 2 1 0.25 -0.25 0.00 -0.08 -0.08 -0.17 0.11 0.11 0.24 3 1 -0.15 -0.19 0.06 0.09 -0.18 0.26 0.24 0.11 0.11 4 1 0.19 0.15 -0.06 -0.18 0.09 0.26 0.11 0.24 0.11 5 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 0.04 0.04 -0.04 6 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 -0.04 0.04 0.04 7 1 -0.25 0.25 0.00 0.08 0.08 -0.17 -0.11 -0.11 0.24 8 1 0.15 0.19 0.06 -0.09 0.18 0.26 -0.24 -0.11 0.11 9 1 -0.19 -0.15 -0.06 0.18 -0.09 0.26 -0.11 -0.24 0.11 10 1 0.25 0.25 0.00 -0.08 0.08 0.17 0.11 -0.11 -0.24 11 1 -0.15 0.19 -0.06 0.09 0.18 -0.26 0.24 -0.11 -0.11 12 1 0.19 -0.15 0.06 -0.18 -0.09 -0.26 0.11 -0.24 -0.11 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.02 0.00 -0.01 0.01 0.02 0.04 -0.04 0.04 15 1 -0.19 0.15 0.06 0.18 0.09 -0.26 -0.11 0.24 -0.11 16 1 -0.25 -0.25 0.00 0.08 -0.08 0.17 -0.11 0.11 -0.24 17 1 0.15 -0.19 -0.06 -0.09 -0.18 -0.26 -0.24 0.11 -0.11 31 32 33 T2 T2 T2 Frequencies -- 1534.5929 1534.5929 1534.5929 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1801 53.1801 53.1801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 2 1 -0.29 0.30 0.01 0.10 0.08 0.19 -0.06 -0.06 -0.12 3 1 0.19 0.25 -0.06 -0.11 0.16 -0.27 0.05 -0.11 0.15 4 1 -0.23 -0.20 0.05 0.18 -0.09 -0.27 -0.11 0.05 0.15 5 6 0.02 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.02 0.01 -0.01 0.01 0.02 0.02 0.00 7 1 -0.30 0.29 0.01 -0.07 -0.09 0.17 -0.07 -0.07 0.15 8 1 0.20 0.23 0.05 0.08 -0.16 -0.24 0.07 -0.13 -0.19 9 1 -0.24 -0.20 -0.06 -0.14 0.10 -0.24 -0.13 0.07 -0.19 10 1 -0.07 0.07 0.14 -0.06 0.11 0.18 -0.30 -0.29 0.01 11 1 0.07 0.13 -0.18 0.08 0.18 -0.25 0.21 -0.23 0.03 12 1 -0.13 -0.07 -0.18 -0.14 -0.11 -0.24 -0.25 0.19 -0.07 13 7 0.04 -0.04 0.00 0.00 0.00 0.05 0.04 0.04 0.00 14 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.02 0.02 0.00 15 1 -0.11 -0.06 0.17 0.18 0.08 -0.26 -0.23 0.21 0.03 16 1 -0.06 0.06 -0.13 0.11 -0.06 0.19 -0.29 -0.30 0.01 17 1 0.06 0.12 0.17 -0.11 -0.15 -0.26 0.19 -0.25 -0.07 34 35 36 T2 T2 T2 Frequencies -- 3088.4939 3088.4939 3088.4939 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7890 5.7890 5.7890 IR Inten -- 1.0695 1.0695 1.0695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 2 1 0.20 0.20 -0.21 -0.11 -0.11 0.12 0.17 0.17 -0.18 3 1 -0.21 0.20 0.20 0.12 -0.11 -0.11 -0.18 0.17 0.17 4 1 0.20 -0.21 0.20 -0.11 0.12 -0.11 0.17 -0.18 0.17 5 6 -0.02 -0.02 0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 6 6 -0.01 0.01 0.01 -0.02 0.02 0.02 0.01 -0.01 -0.01 7 1 0.20 0.20 0.21 -0.12 -0.12 -0.13 -0.16 -0.16 -0.17 8 1 -0.22 0.20 -0.20 0.12 -0.12 0.12 0.17 -0.16 0.16 9 1 0.20 -0.21 -0.20 -0.12 0.13 0.12 -0.16 0.17 0.16 10 1 0.12 -0.12 0.12 0.19 -0.19 0.21 -0.17 0.17 -0.18 11 1 -0.13 -0.12 -0.12 -0.21 -0.20 -0.20 0.18 0.17 0.17 12 1 0.11 0.12 -0.11 0.20 0.21 -0.20 -0.17 -0.18 0.17 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.01 15 1 0.11 0.12 0.11 0.21 0.22 0.21 0.16 0.17 0.16 16 1 0.11 -0.11 -0.12 0.20 -0.20 -0.22 0.16 -0.16 -0.17 17 1 -0.12 -0.12 0.12 -0.22 -0.20 0.20 -0.17 -0.16 0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.6688 3190.4391 3190.4391 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8281 6.6495 6.6495 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 -0.01 0.04 0.01 -0.03 0.02 2 1 -0.16 -0.16 0.17 0.25 0.25 -0.26 0.13 0.13 -0.14 3 1 0.17 -0.16 -0.16 0.19 -0.19 -0.18 -0.05 0.04 0.05 4 1 -0.16 0.17 -0.16 -0.07 0.07 -0.06 -0.18 0.19 -0.18 5 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.04 0.01 -0.03 -0.02 6 6 0.01 -0.01 -0.01 0.03 0.01 0.02 -0.01 0.03 -0.04 7 1 0.16 0.16 0.17 0.25 0.25 0.26 0.13 0.13 0.14 8 1 -0.17 0.16 -0.16 0.21 -0.20 0.19 -0.07 0.07 -0.08 9 1 0.16 -0.17 -0.16 -0.06 0.06 0.05 -0.20 0.21 0.20 10 1 -0.16 0.16 -0.17 -0.13 0.13 -0.14 0.25 -0.25 0.26 11 1 0.17 0.16 0.16 -0.19 -0.18 -0.18 0.05 0.05 0.04 12 1 -0.16 -0.17 0.16 -0.05 -0.06 0.06 -0.21 -0.21 0.20 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 -0.01 0.03 0.01 -0.02 -0.01 0.03 0.04 15 1 0.16 0.17 0.16 -0.06 -0.07 -0.07 -0.18 -0.19 -0.17 16 1 0.16 -0.16 -0.17 -0.13 0.13 0.14 0.25 -0.25 -0.26 17 1 -0.17 -0.16 0.16 -0.21 -0.20 0.20 0.07 0.08 -0.07 40 41 42 T1 E E Frequencies -- 3190.4391 3191.2739 3191.2739 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6495 6.6603 6.6603 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.22 0.21 0.21 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.21 0.22 -0.21 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 6 -0.04 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 7 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.20 -0.19 0.19 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 1 0.19 -0.20 -0.19 -0.20 0.21 0.20 -0.12 0.12 0.11 10 1 0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.23 0.23 -0.24 11 1 0.22 0.21 0.21 0.21 0.20 0.20 -0.12 -0.12 -0.11 12 1 0.19 0.20 -0.19 0.20 0.21 -0.20 0.12 0.12 -0.11 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.04 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 15 1 -0.21 -0.22 -0.21 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 16 1 0.02 -0.01 -0.02 0.01 0.01 0.00 0.23 -0.23 -0.24 17 1 -0.20 -0.19 0.19 -0.21 -0.20 0.20 0.12 0.12 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3195.4062 3195.4062 3195.4062 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6702 6.6702 6.6702 IR Inten -- 0.7813 0.7813 0.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 0.02 0.00 -0.03 -0.02 -0.02 0.04 2 1 -0.04 -0.03 0.04 -0.16 -0.16 0.17 0.23 0.23 -0.24 3 1 0.23 -0.22 -0.22 -0.14 0.13 0.13 0.12 -0.12 -0.11 4 1 0.25 -0.27 0.26 0.02 -0.02 0.01 -0.13 0.13 -0.12 5 6 -0.04 0.04 0.01 0.02 0.00 0.03 0.02 0.02 0.04 6 6 0.00 0.02 -0.03 0.04 0.04 0.01 0.02 -0.02 0.04 7 1 -0.05 -0.04 -0.04 -0.16 -0.17 -0.17 -0.23 -0.23 -0.24 8 1 0.23 -0.21 0.22 -0.14 0.14 -0.13 -0.12 0.12 -0.11 9 1 0.26 -0.27 -0.26 0.02 -0.02 -0.02 0.12 -0.12 -0.11 10 1 0.16 -0.16 0.17 -0.04 0.05 -0.04 -0.23 0.23 -0.24 11 1 0.02 0.02 0.01 -0.27 -0.26 -0.26 -0.12 -0.12 -0.11 12 1 -0.13 -0.14 0.13 -0.21 -0.23 0.22 0.13 0.13 -0.12 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.03 0.04 0.04 -0.01 -0.02 0.02 0.04 15 1 -0.14 -0.14 -0.13 -0.22 -0.23 -0.22 -0.12 -0.12 -0.11 16 1 0.17 -0.16 -0.17 -0.03 0.04 0.04 0.23 -0.23 -0.24 17 1 0.02 0.02 -0.01 -0.27 -0.25 0.26 0.13 0.13 -0.12 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 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 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.87151 390.87151 390.87151 X 0.00000 0.91475 -0.40402 Y 0.00000 0.40402 0.91475 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22159 0.22159 0.22159 Rotational constants (GHZ): 4.61722 4.61722 4.61722 Zero-point vibrational energy 431972.3 (Joules/Mol) 103.24386 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.30 454.26 454.26 454.26 522.83 (Kelvin) 522.83 658.44 658.44 658.44 1058.67 1356.86 1356.86 1356.86 1554.13 1554.13 1554.13 1708.75 1708.75 1878.48 1878.48 1878.48 2094.55 2094.55 2094.55 2143.46 2143.46 2143.46 2164.09 2164.09 2171.55 2207.93 2207.93 2207.93 4443.65 4443.65 4443.65 4453.97 4590.32 4590.32 4590.32 4591.53 4591.53 4597.47 4597.47 4597.47 Zero-point correction= 0.164530 (Hartree/Particle) Thermal correction to Energy= 0.171012 Thermal correction to Enthalpy= 0.171956 Thermal correction to Gibbs Free Energy= 0.138158 Sum of electronic and zero-point Energies= -214.016797 Sum of electronic and thermal Energies= -214.010315 Sum of electronic and thermal Enthalpies= -214.009371 Sum of electronic and thermal Free Energies= -214.043169 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.311 24.599 71.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.534 18.638 11.653 Vibration 1 0.645 1.816 1.989 Vibration 2 0.703 1.644 1.332 Vibration 3 0.703 1.644 1.332 Vibration 4 0.703 1.644 1.332 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.283029D-63 -63.548169 -146.325066 Total V=0 0.134902D+13 12.130018 27.930398 Vib (Bot) 0.154867D-74 -74.810041 -172.256485 Vib (Bot) 1 0.915612D+00 -0.038288 -0.088162 Vib (Bot) 2 0.596917D+00 -0.224086 -0.515978 Vib (Bot) 3 0.596917D+00 -0.224086 -0.515978 Vib (Bot) 4 0.596917D+00 -0.224086 -0.515978 Vib (Bot) 5 0.503257D+00 -0.298210 -0.686654 Vib (Bot) 6 0.503257D+00 -0.298210 -0.686654 Vib (Bot) 7 0.372387D+00 -0.429005 -0.987821 Vib (Bot) 8 0.372387D+00 -0.429005 -0.987821 Vib (Bot) 9 0.372387D+00 -0.429005 -0.987821 Vib (V=0) 0.738152D+01 0.868146 1.998980 Vib (V=0) 1 0.154324D+01 0.188433 0.433883 Vib (V=0) 2 0.127866D+01 0.106755 0.245812 Vib (V=0) 3 0.127866D+01 0.106755 0.245812 Vib (V=0) 4 0.127866D+01 0.106755 0.245812 Vib (V=0) 5 0.120941D+01 0.082575 0.190136 Vib (V=0) 6 0.120941D+01 0.082575 0.190136 Vib (V=0) 7 0.112344D+01 0.050548 0.116392 Vib (V=0) 8 0.112344D+01 0.050548 0.116392 Vib (V=0) 9 0.112344D+01 0.050548 0.116392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728981D+04 3.862716 8.894233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000041899 2 1 0.000000000 -0.000048716 0.000034879 3 1 0.000042189 0.000024358 0.000034879 4 1 -0.000042189 0.000024358 0.000034879 5 6 0.000000000 0.000039503 0.000013966 6 6 -0.000034210 -0.000019751 0.000013966 7 1 0.000000000 -0.000049123 0.000034303 8 1 -0.000042189 -0.000024765 -0.000034591 9 1 0.000042189 -0.000024765 -0.000034591 10 1 0.000000352 0.000048919 -0.000034591 11 1 0.000042541 0.000024561 0.000034303 12 1 0.000042541 -0.000024154 -0.000034591 13 7 0.000000000 0.000000000 0.000000000 14 6 0.000034210 -0.000019751 0.000013966 15 1 -0.000042541 0.000024561 0.000034303 16 1 -0.000000352 0.000048919 -0.000034591 17 1 -0.000042541 -0.000024154 -0.000034591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049123 RMS 0.000031342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00400 0.00400 0.00400 0.01091 Eigenvalues --- 0.01091 0.01728 0.01728 0.01728 0.05313 Eigenvalues --- 0.06414 0.06414 0.06414 0.06914 0.06914 Eigenvalues --- 0.06914 0.07931 0.07931 0.10848 0.10848 Eigenvalues --- 0.10848 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19524 0.19524 0.19524 0.23886 Eigenvalues --- 0.42324 0.42324 0.42324 0.61518 0.66958 Eigenvalues --- 0.66958 0.66958 0.77952 0.77952 0.77952 Eigenvalues --- 0.90673 0.90673 0.90673 0.94149 0.94149 Angle between quadratic step and forces= 38.68 degrees. ClnCor: largest displacement from symmetrization is 7.33D-12 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.03D-15 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85246 -0.00004 0.00000 0.00006 0.00006 2.85253 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.94909 -0.00005 0.00000 -0.00028 -0.00028 1.94881 Z2 3.51954 0.00003 0.00000 0.00061 0.00061 3.52015 X3 -1.68796 0.00004 0.00000 0.00024 0.00024 -1.68772 Y3 -0.97455 0.00002 0.00000 0.00014 0.00014 -0.97441 Z3 3.51954 0.00003 0.00000 0.00061 0.00061 3.52015 X4 1.68796 -0.00004 0.00000 -0.00024 -0.00024 1.68772 Y4 -0.97455 0.00002 0.00000 0.00014 0.00014 -0.97441 Z4 3.51954 0.00003 0.00000 0.00061 0.00061 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68933 0.00004 0.00000 -0.00006 -0.00006 -2.68939 Z5 -0.95082 0.00001 0.00000 -0.00002 -0.00002 -0.95084 X6 2.32903 -0.00003 0.00000 0.00005 0.00005 2.32908 Y6 1.34466 -0.00002 0.00000 0.00003 0.00003 1.34469 Z6 -0.95082 0.00001 0.00000 -0.00002 -0.00002 -0.95084 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66856 -0.00005 0.00000 -0.00067 -0.00067 -2.66923 Z7 -3.01080 0.00003 0.00000 0.00006 0.00006 -3.01074 X8 1.68796 -0.00004 0.00000 -0.00024 -0.00024 1.68772 Y8 -3.64310 -0.00002 0.00000 -0.00053 -0.00053 -3.64364 Z8 -0.25437 -0.00003 0.00000 -0.00034 -0.00034 -0.25471 X9 -1.68796 0.00004 0.00000 0.00024 0.00024 -1.68772 Y9 -3.64310 -0.00002 0.00000 -0.00053 -0.00053 -3.64364 Z9 -0.25437 -0.00003 0.00000 -0.00034 -0.00034 -0.25471 X10 3.99900 0.00000 0.00000 0.00034 0.00034 3.99934 Y10 0.35973 0.00005 0.00000 0.00047 0.00047 0.36021 Z10 -0.25437 -0.00003 0.00000 -0.00034 -0.00034 -0.25471 X11 2.31104 0.00004 0.00000 0.00058 0.00058 2.31162 Y11 1.33428 0.00002 0.00000 0.00034 0.00034 1.33461 Z11 -3.01080 0.00003 0.00000 0.00006 0.00006 -3.01074 X12 2.31104 0.00004 0.00000 0.00058 0.00058 2.31162 Y12 3.28337 -0.00002 0.00000 0.00006 0.00006 3.28343 Z12 -0.25437 -0.00003 0.00000 -0.00034 -0.00034 -0.25471 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X14 -2.32903 0.00003 0.00000 -0.00005 -0.00005 -2.32908 Y14 1.34466 -0.00002 0.00000 0.00003 0.00003 1.34469 Z14 -0.95082 0.00001 0.00000 -0.00002 -0.00002 -0.95084 X15 -2.31104 -0.00004 0.00000 -0.00058 -0.00058 -2.31162 Y15 1.33428 0.00002 0.00000 0.00034 0.00034 1.33461 Z15 -3.01080 0.00003 0.00000 0.00006 0.00006 -3.01074 X16 -3.99900 0.00000 0.00000 -0.00034 -0.00034 -3.99934 Y16 0.35973 0.00005 0.00000 0.00047 0.00047 0.36021 Z16 -0.25437 -0.00003 0.00000 -0.00034 -0.00034 -0.25471 X17 -2.31104 -0.00004 0.00000 -0.00058 -0.00058 -2.31162 Y17 3.28337 -0.00002 0.00000 0.00006 0.00006 3.28343 Z17 -0.25437 -0.00003 0.00000 -0.00034 -0.00034 -0.25471 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-2.041589D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-049|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| JH3416|14-May-2019|0||# freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity||NMe4+ Frequency Analysis||1,1|C,-0.0000000016,-0.0000000011 ,1.50945789|H,-0.0000000007,1.0314148,1.86246069|H,-0.8932314221,-0.51 57074005,1.8624606893|H,0.893231417,-0.5157074027,1.8624606912|C,-0.00 00000012,-1.4231305474,-0.5031526288|C,1.232467207,0.71156527,-0.50315 26279|H,0.,-1.4121398456,-1.5932474289|H,0.8932314174,-1.927847247,-0. 1346066278|H,-0.8932314217,-1.9278472448,-0.1346066297|H,2.1161803985, 0.1903625175,-0.1346066269|H,1.2229489811,0.7060699188,-1.593247428|H, 1.2229489808,1.7374847202,-0.1346066281|N,0.,-0.0000000014,0.000000000 7|C,-1.2324672043,0.7115652729,-0.5031526305|H,-1.222948976,0.70606992 18,-1.5932474306|H,-2.1161803978,0.1903625225,-0.1346066314|H,-1.22294 89764,1.7374847231,-0.1346066307||Version=EM64W-G09RevD.01|State=1-A1| 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Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 15:44:22 2019.