Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14268. 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 09-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl6217\Desktop\[NN(CH3)4]+_fre.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- [N(CH3)4]+ frequency and MOs ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50942 H 0.89327 -0.51573 1.86236 H 0. 1.03146 1.86236 H -0.89327 -0.51573 1.86236 C 0. -1.42309 -0.50314 H -0.89327 -1.92775 -0.13455 H 0. -1.41203 -1.59325 H 0.89327 -1.92775 -0.13455 C 1.23244 0.71155 -0.50314 H 1.22285 0.70601 -1.59325 H 1.22285 1.73747 -0.13455 H 2.11612 0.19028 -0.13455 C -1.23244 0.71155 -0.50314 H -1.22285 0.70601 -1.59325 H -2.11612 0.19028 -0.13455 H -1.22285 1.73747 -0.13455 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509420 2 1 0 0.893269 -0.515729 1.862355 3 1 0 0.000000 1.031458 1.862355 4 1 0 -0.893269 -0.515729 1.862355 5 6 0 0.000000 -1.423094 -0.503140 6 1 0 -0.893269 -1.927755 -0.134551 7 1 0 0.000000 -1.412026 -1.593253 8 1 0 0.893269 -1.927755 -0.134551 9 6 0 1.232436 0.711547 -0.503140 10 1 0 1.222850 0.706013 -1.593253 11 1 0 1.222850 1.737471 -0.134551 12 1 0 2.116119 0.190284 -0.134551 13 6 0 -1.232436 0.711547 -0.503140 14 1 0 -1.222850 0.706013 -1.593253 15 1 0 -2.116119 0.190284 -0.134551 16 1 0 -1.222850 1.737471 -0.134551 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090170 0.000000 3 H 1.090170 1.786538 0.000000 4 H 1.090170 1.786538 1.786538 0.000000 5 C 2.464872 2.686412 3.408870 2.686412 0.000000 6 H 2.686412 3.028724 3.680014 2.445700 1.090170 7 H 3.408870 3.680014 4.232238 3.680014 1.090170 8 H 2.686412 2.445700 3.680014 3.028724 1.090170 9 C 2.464872 2.686412 2.686412 3.408870 2.464872 10 H 3.408870 3.680014 3.680014 4.232238 2.686412 11 H 2.686412 3.028724 2.445700 3.680014 3.408870 12 H 2.686412 2.445700 3.028724 3.680014 2.686412 13 C 2.464872 3.408870 2.686412 2.686412 2.464872 14 H 3.408870 4.232238 3.680014 3.680014 2.686412 15 H 2.686412 3.680014 3.028724 2.445700 2.686412 16 H 2.686412 3.680014 2.445700 3.028724 3.408870 17 N 1.509420 2.128913 2.128913 2.128913 1.509420 6 7 8 9 10 6 H 0.000000 7 H 1.786538 0.000000 8 H 1.786538 1.786538 0.000000 9 C 3.408870 2.686412 2.686412 0.000000 10 H 3.680014 2.445700 3.028724 1.090170 0.000000 11 H 4.232238 3.680014 3.680014 1.090170 1.786538 12 H 3.680014 3.028724 2.445700 1.090170 1.786538 13 C 2.686412 2.686412 3.408870 2.464872 2.686412 14 H 3.028724 2.445700 3.680014 2.686412 2.445700 15 H 2.445700 3.028724 3.680014 3.408870 3.680014 16 H 3.680014 3.680014 4.232238 2.686412 3.028724 17 N 2.128913 2.128913 2.128913 1.509420 2.128913 11 12 13 14 15 11 H 0.000000 12 H 1.786538 0.000000 13 C 2.686412 3.408870 0.000000 14 H 3.028724 3.680014 1.090170 0.000000 15 H 3.680014 4.232238 1.090170 1.786538 0.000000 16 H 2.445700 3.680014 1.090170 1.786538 1.786538 17 N 2.128913 2.128913 1.509420 2.128913 2.128913 16 17 16 H 0.000000 17 N 2.128913 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 0.871464 0.871464 0.871464 2 1 0 1.496322 0.233049 1.496322 3 1 0 1.496322 1.496322 0.233049 4 1 0 0.233049 1.496322 1.496322 5 6 0 -0.871464 -0.871464 0.871464 6 1 0 -1.496322 -0.233049 1.496322 7 1 0 -1.496322 -1.496322 0.233049 8 1 0 -0.233049 -1.496322 1.496322 9 6 0 0.871464 -0.871464 -0.871464 10 1 0 0.233049 -1.496322 -1.496322 11 1 0 1.496322 -0.233049 -1.496322 12 1 0 1.496322 -1.496322 -0.233049 13 6 0 -0.871464 0.871464 -0.871464 14 1 0 -1.496322 0.233049 -1.496322 15 1 0 -1.496322 1.496322 -0.233049 16 1 0 -0.233049 1.496322 -1.496322 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174830 4.6174830 4.6174830 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 213.0908353355 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) = -214.181326659 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 4.57D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.42D-14 4.18D-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 -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 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 -- -0.13306 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29161 0.29161 0.29161 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37128 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67852 0.67852 0.67852 0.67962 Alpha virt. eigenvalues -- 0.72996 0.73114 0.73114 0.73114 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77915 0.77915 0.77915 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27496 1.27496 1.27496 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58814 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63902 1.63902 1.69272 1.69272 Alpha virt. eigenvalues -- 1.69272 1.82225 1.82225 1.82225 1.83659 Alpha virt. eigenvalues -- 1.86852 1.86852 1.86852 1.90598 1.91319 Alpha virt. eigenvalues -- 1.91319 1.91319 1.92361 1.92361 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21822 2.21822 2.21822 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47235 2.47838 2.47838 2.47838 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71266 2.71266 2.75275 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95982 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20523 3.20523 3.20523 3.23325 Alpha virt. eigenvalues -- 3.23325 3.23325 3.32449 3.32449 3.96313 Alpha virt. eigenvalues -- 4.31129 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 -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -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 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -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 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 20 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 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 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 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 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 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 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -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 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 47 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 48 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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4YZ 0.55097 -0.14478 -0.14478 -0.02914 0.51870 16 2 H 1S 0.22531 0.22531 -0.36253 0.32705 0.21414 17 2S 0.14619 0.14619 -0.22206 0.28088 0.18391 18 3PX -0.22314 -0.20941 0.27543 -0.27161 -0.16973 19 3PY 0.19120 0.19120 -0.26637 0.28907 0.18927 20 3PZ -0.20941 -0.22314 0.27543 -0.26418 -0.18108 21 3 H 1S 0.22531 -0.36253 0.22531 -0.34897 0.17616 22 2S 0.14619 -0.22206 0.14619 -0.29971 0.15129 23 3PX -0.22314 0.27543 -0.20941 0.28891 -0.13824 24 3PY -0.20941 0.27543 -0.22314 0.28280 -0.15035 25 3PZ 0.19120 -0.26637 0.19120 -0.30845 0.15570 26 4 H 1S -0.36253 0.22531 0.22531 0.02193 -0.39030 27 2S -0.22206 0.14619 0.14619 0.01883 -0.33520 28 3PX -0.26637 0.19120 0.19120 0.01938 -0.34497 29 3PY 0.27543 -0.20941 -0.22314 -0.02473 0.31932 30 3PZ 0.27543 -0.22314 -0.20941 -0.01119 0.32009 31 5 C 1S 0.01843 -0.01843 0.01843 0.00000 0.00000 32 2S 0.00382 -0.00382 0.00382 0.00000 0.00000 33 2PX -0.41002 -0.10549 0.10549 -0.01933 0.34402 34 2PY 0.10549 -0.10549 -0.41002 -0.28827 -0.18875 35 2PZ 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0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 107 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 108 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 110 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 112 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 113 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 115 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 116 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 117 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 118 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 119 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 120 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00021 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 112 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64205 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69694 4 2PY 0.69694 5 2PZ 0.69694 6 3S 0.60777 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52576 17 2S 0.28073 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28073 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52576 27 2S 0.28073 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69694 34 2PY 0.69694 35 2PZ 0.69694 36 3S 0.60777 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52576 47 2S 0.28073 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28073 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28073 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69694 64 2PY 0.69694 65 2PZ 0.69694 66 3S 0.60777 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52576 77 2S 0.28073 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28073 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28073 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69694 94 2PY 0.69694 95 2PZ 0.69694 96 3S 0.60777 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52576 107 2S 0.28073 108 3PX 0.00421 109 3PY 0.00345 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28073 113 3PX 0.00421 114 3PY 0.00421 115 3PZ 0.00345 116 16 H 1S 0.52576 117 2S 0.28073 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82470 126 3S 0.88667 127 3PX 0.41438 128 3PY 0.41438 129 3PZ 0.41438 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928670 0.390119 0.390119 0.390119 -0.045902 -0.002990 2 H 0.390119 0.499870 -0.023035 -0.023035 -0.002990 -0.000389 3 H 0.390119 -0.023035 0.499870 -0.023035 0.003863 0.000011 4 H 0.390119 -0.023035 -0.023035 0.499870 -0.002990 0.003156 5 C -0.045902 -0.002990 0.003863 -0.002990 4.928670 0.390119 6 H -0.002990 -0.000389 0.000011 0.003156 0.390119 0.499870 7 H 0.003863 0.000011 -0.000192 0.000011 0.390119 -0.023035 8 H -0.002990 0.003156 0.000011 -0.000389 0.390119 -0.023035 9 C -0.045902 -0.002990 -0.002990 0.003863 -0.045902 0.003863 10 H 0.003863 0.000011 0.000011 -0.000192 -0.002990 0.000011 11 H -0.002990 -0.000389 0.003156 0.000011 0.003863 -0.000192 12 H -0.002990 0.003156 -0.000389 0.000011 -0.002990 0.000011 13 C -0.045902 0.003863 -0.002990 -0.002990 -0.045902 -0.002990 14 H 0.003863 -0.000192 0.000011 0.000011 -0.002990 -0.000389 15 H -0.002990 0.000011 -0.000389 0.003156 -0.002990 0.003156 16 H -0.002990 0.000011 0.003156 -0.000389 0.003863 0.000011 17 N 0.240662 -0.028837 -0.028837 -0.028837 0.240662 -0.028837 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045902 0.003863 -0.002990 -0.002990 2 H 0.000011 0.003156 -0.002990 0.000011 -0.000389 0.003156 3 H -0.000192 0.000011 -0.002990 0.000011 0.003156 -0.000389 4 H 0.000011 -0.000389 0.003863 -0.000192 0.000011 0.000011 5 C 0.390119 0.390119 -0.045902 -0.002990 0.003863 -0.002990 6 H -0.023035 -0.023035 0.003863 0.000011 -0.000192 0.000011 7 H 0.499870 -0.023035 -0.002990 0.003156 0.000011 -0.000389 8 H -0.023035 0.499870 -0.002990 -0.000389 0.000011 0.003156 9 C -0.002990 -0.002990 4.928670 0.390119 0.390119 0.390119 10 H 0.003156 -0.000389 0.390119 0.499870 -0.023035 -0.023035 11 H 0.000011 0.000011 0.390119 -0.023035 0.499870 -0.023035 12 H -0.000389 0.003156 0.390119 -0.023035 -0.023035 0.499870 13 C -0.002990 0.003863 -0.045902 -0.002990 -0.002990 0.003863 14 H 0.003156 0.000011 -0.002990 0.003156 -0.000389 0.000011 15 H -0.000389 0.000011 0.003863 0.000011 0.000011 -0.000192 16 H 0.000011 -0.000192 -0.002990 -0.000389 0.003156 0.000011 17 N -0.028837 -0.028837 0.240662 -0.028837 -0.028837 -0.028837 13 14 15 16 17 1 C -0.045902 0.003863 -0.002990 -0.002990 0.240662 2 H 0.003863 -0.000192 0.000011 0.000011 -0.028837 3 H -0.002990 0.000011 -0.000389 0.003156 -0.028837 4 H -0.002990 0.000011 0.003156 -0.000389 -0.028837 5 C -0.045902 -0.002990 -0.002990 0.003863 0.240662 6 H -0.002990 -0.000389 0.003156 0.000011 -0.028837 7 H -0.002990 0.003156 -0.000389 0.000011 -0.028837 8 H 0.003863 0.000011 0.000011 -0.000192 -0.028837 9 C -0.045902 -0.002990 0.003863 -0.002990 0.240662 10 H -0.002990 0.003156 0.000011 -0.000389 -0.028837 11 H -0.002990 -0.000389 0.000011 0.003156 -0.028837 12 H 0.003863 0.000011 -0.000192 0.000011 -0.028837 13 C 4.928670 0.390119 0.390119 0.390119 0.240662 14 H 0.390119 0.499870 -0.023035 -0.023035 -0.028837 15 H 0.390119 -0.023035 0.499870 -0.023035 -0.028837 16 H 0.390119 -0.023035 -0.023035 0.499870 -0.028837 17 N 0.240662 -0.028837 -0.028837 -0.028837 6.780695 Mulliken charges: 1 1 C -0.195631 2 H 0.181652 3 H 0.181652 4 H 0.181652 5 C -0.195631 6 H 0.181652 7 H 0.181652 8 H 0.181652 9 C -0.195631 10 H 0.181652 11 H 0.181652 12 H 0.181652 13 C -0.195631 14 H 0.181652 15 H 0.181652 16 H 0.181652 17 N -0.397303 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349326 5 C 0.349326 9 C 0.349326 13 C 0.349326 17 N -0.397303 APT charges: 1 1 C 0.190532 2 H 0.049956 3 H 0.049956 4 H 0.049956 5 C 0.190532 6 H 0.049956 7 H 0.049956 8 H 0.049956 9 C 0.190532 10 H 0.049956 11 H 0.049956 12 H 0.049956 13 C 0.190532 14 H 0.049956 15 H 0.049956 16 H 0.049956 17 N -0.361607 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340402 5 C 0.340402 9 C 0.340402 13 C 0.340402 17 N -0.361607 Electronic spatial extent (au): = 447.1162 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= -25.8375 YY= -25.8375 ZZ= -25.8375 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= 0.9858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0889 YYYY= -181.0889 ZZZZ= -181.0889 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= 2.130908353355D+02 E-N=-9.116417603520D+02 KE= 2.120116577097D+02 Symmetry A KE= 8.621750149324D+01 Symmetry B1 KE= 4.193138540549D+01 Symmetry B2 KE= 4.193138540549D+01 Symmetry B3 KE= 4.193138540549D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648802 21.960533 2 (T2)--O -10.414359 15.884880 3 (T2)--O -10.414359 15.884880 4 (T2)--O -10.414359 15.884880 5 (A1)--O -10.414341 15.880949 6 (A1)--O -1.196462 1.779425 7 (T2)--O -0.925561 1.425080 8 (T2)--O -0.925561 1.425080 9 (T2)--O -0.925561 1.425080 10 (A1)--O -0.807462 1.477483 11 (T2)--O -0.698970 1.209769 12 (T2)--O -0.698970 1.209769 13 (T2)--O -0.698970 1.209769 14 (E)--O -0.622474 1.005181 15 (E)--O -0.622474 1.005181 16 (T1)--O -0.580343 1.123512 17 (T1)--O -0.580343 1.123512 18 (T1)--O -0.580343 1.123512 19 (T2)--O -0.579342 1.322452 20 (T2)--O -0.579342 1.322452 21 (T2)--O -0.579342 1.322452 22 (A1)--V -0.133055 1.097722 23 (A1)--V -0.068625 1.893853 24 (T2)--V -0.066623 1.237045 25 (T2)--V -0.066623 1.237045 26 (T2)--V -0.066623 1.237045 27 (T2)--V -0.026320 1.422776 28 (T2)--V -0.026320 1.422776 29 (T2)--V -0.026320 1.422776 30 (E)--V -0.011631 0.925513 31 (E)--V -0.011631 0.925513 32 (T2)--V -0.004270 1.250760 33 (T2)--V -0.004270 1.250760 34 (T2)--V -0.004270 1.250760 35 (T1)--V 0.038871 1.082437 36 (T1)--V 0.038871 1.082437 37 (T1)--V 0.038871 1.082437 38 (T2)--V 0.291605 1.860696 39 (T2)--V 0.291605 1.860696 40 (T2)--V 0.291605 1.860696 41 (E)--V 0.296750 1.612314 42 (E)--V 0.296750 1.612314 43 (A1)--V 0.371275 2.562328 44 (T2)--V 0.448406 1.799512 45 (T2)--V 0.448406 1.799512 46 (T2)--V 0.448406 1.799512 47 (T2)--V 0.548207 2.690470 48 (T2)--V 0.548207 2.690470 49 (T2)--V 0.548207 2.690470 50 (T1)--V 0.624793 2.184613 51 (T1)--V 0.624793 2.184613 52 (T1)--V 0.624793 2.184613 53 (T1)--V 0.678520 2.038919 54 (T1)--V 0.678520 2.038919 55 (T1)--V 0.678520 2.038919 56 (A1)--V 0.679623 2.464832 57 (A1)--V 0.729957 2.008830 58 (T2)--V 0.731142 2.542640 59 (T2)--V 0.731142 2.542640 60 (T2)--V 0.731142 2.542640 61 (E)--V 0.738233 2.409615 62 (E)--V 0.738233 2.409615 63 (T2)--V 0.779153 2.515014 64 (T2)--V 0.779153 2.515014 65 (T2)--V 0.779153 2.515014 66 (E)--V 1.035893 2.366859 67 (E)--V 1.035893 2.366859 68 (T2)--V 1.274961 2.475872 69 (T2)--V 1.274961 2.475872 70 (T2)--V 1.274961 2.475872 71 (T1)--V 1.302864 2.559940 72 (T1)--V 1.302864 2.559940 73 (T1)--V 1.302864 2.559940 74 (A1)--V 1.588142 3.270501 75 (T2)--V 1.618803 3.118297 76 (T2)--V 1.618803 3.118297 77 (T2)--V 1.618803 3.118297 78 (E)--V 1.639022 2.948504 79 (E)--V 1.639022 2.948504 80 (T2)--V 1.692716 3.372653 81 (T2)--V 1.692716 3.372653 82 (T2)--V 1.692716 3.372653 83 (T1)--V 1.822253 2.892491 84 (T1)--V 1.822253 2.892491 85 (T1)--V 1.822253 2.892491 86 (A2)--V 1.836593 2.834253 87 (T2)--V 1.868524 3.234742 88 (T2)--V 1.868524 3.234742 89 (T2)--V 1.868524 3.234742 90 (A1)--V 1.905979 3.698784 91 (T1)--V 1.913189 3.202497 92 (T1)--V 1.913189 3.202497 93 (T1)--V 1.913189 3.202497 94 (E)--V 1.923612 3.138778 95 (E)--V 1.923612 3.138778 96 (T2)--V 2.104957 3.465566 97 (T2)--V 2.104957 3.465566 98 (T2)--V 2.104957 3.465566 99 (T1)--V 2.218219 3.347349 100 (T1)--V 2.218219 3.347349 101 (T1)--V 2.218219 3.347349 102 (E)--V 2.407214 3.679670 103 (E)--V 2.407214 3.679670 104 (T2)--V 2.441412 3.627867 105 (T2)--V 2.441412 3.627867 106 (T2)--V 2.441412 3.627867 107 (A1)--V 2.472354 3.568676 108 (T2)--V 2.478378 3.769162 109 (T2)--V 2.478378 3.769162 110 (T2)--V 2.478378 3.769162 111 (T1)--V 2.664071 3.788440 112 (T1)--V 2.664071 3.788440 113 (T1)--V 2.664071 3.788440 114 (E)--V 2.712658 4.020615 115 (E)--V 2.712658 4.020615 116 (T2)--V 2.752750 4.201797 117 (T2)--V 2.752750 4.201797 118 (T2)--V 2.752750 4.201797 119 (A1)--V 2.959821 4.909476 120 (T2)--V 3.037595 4.951365 121 (T2)--V 3.037595 4.951365 122 (T2)--V 3.037595 4.951365 123 (T1)--V 3.205228 5.056610 124 (T1)--V 3.205228 5.056610 125 (T1)--V 3.205228 5.056610 126 (T2)--V 3.233245 5.099052 127 (T2)--V 3.233245 5.099052 128 (T2)--V 3.233245 5.099052 129 (E)--V 3.324492 5.147142 130 (E)--V 3.324492 5.147142 131 (A1)--V 3.963132 10.541285 132 (A1)--V 4.311294 10.095490 133 (T2)--V 4.331716 10.115438 134 (T2)--V 4.331716 10.115438 135 (T2)--V 4.331716 10.115438 Total kinetic energy from orbitals= 2.120116577097D+02 Exact polarizability: 47.616 0.000 47.616 0.000 0.000 47.616 Approx polarizability: 63.540 0.000 63.540 0.000 0.000 63.540 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ frequency and MOs 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 -10.29167 2 C 1 S Val( 2S) 1.11517 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10832 4 C 1 S Ryd( 4S) 0.00001 4.13168 5 C 1 px Val( 2p) 1.11810 -0.28837 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11810 -0.28837 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11810 -0.28837 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26506 12 C 1 dxz Ryd( 3d) 0.00114 2.26506 13 C 1 dyz Ryd( 3d) 0.00114 2.26506 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85424 15 C 1 dz2 Ryd( 3d) 0.00017 1.85424 16 H 2 S Val( 1S) 0.72992 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00019 2.37458 19 H 2 py Ryd( 2p) 0.00012 2.35338 20 H 2 pz Ryd( 2p) 0.00019 2.37458 21 H 3 S Val( 1S) 0.72992 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00019 2.37458 24 H 3 py Ryd( 2p) 0.00019 2.37458 25 H 3 pz Ryd( 2p) 0.00012 2.35338 26 H 4 S Val( 1S) 0.72992 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00012 2.35338 29 H 4 py Ryd( 2p) 0.00019 2.37458 30 H 4 pz Ryd( 2p) 0.00019 2.37458 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10832 34 C 5 S Ryd( 4S) 0.00001 4.13168 35 C 5 px Val( 2p) 1.11810 -0.28837 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11810 -0.28837 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11810 -0.28837 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26506 42 C 5 dxz Ryd( 3d) 0.00114 2.26506 43 C 5 dyz Ryd( 3d) 0.00114 2.26506 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85424 45 C 5 dz2 Ryd( 3d) 0.00017 1.85424 46 H 6 S Val( 1S) 0.72992 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00019 2.37458 49 H 6 py Ryd( 2p) 0.00012 2.35338 50 H 6 pz Ryd( 2p) 0.00019 2.37458 51 H 7 S Val( 1S) 0.72992 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00019 2.37458 54 H 7 py Ryd( 2p) 0.00019 2.37458 55 H 7 pz Ryd( 2p) 0.00012 2.35338 56 H 8 S Val( 1S) 0.72992 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00012 2.35338 59 H 8 py Ryd( 2p) 0.00019 2.37458 60 H 8 pz Ryd( 2p) 0.00019 2.37458 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11517 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10832 64 C 9 S Ryd( 4S) 0.00001 4.13168 65 C 9 px Val( 2p) 1.11810 -0.28837 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11810 -0.28837 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11810 -0.28837 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26506 72 C 9 dxz Ryd( 3d) 0.00114 2.26506 73 C 9 dyz Ryd( 3d) 0.00114 2.26506 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85424 75 C 9 dz2 Ryd( 3d) 0.00017 1.85424 76 H 10 S Val( 1S) 0.72992 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00012 2.35338 79 H 10 py Ryd( 2p) 0.00019 2.37458 80 H 10 pz Ryd( 2p) 0.00019 2.37458 81 H 11 S Val( 1S) 0.72992 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47456 83 H 11 px Ryd( 2p) 0.00019 2.37458 84 H 11 py Ryd( 2p) 0.00012 2.35338 85 H 11 pz Ryd( 2p) 0.00019 2.37458 86 H 12 S Val( 1S) 0.72992 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00019 2.37458 89 H 12 py Ryd( 2p) 0.00019 2.37458 90 H 12 pz Ryd( 2p) 0.00012 2.35338 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11517 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10832 94 C 13 S Ryd( 4S) 0.00001 4.13168 95 C 13 px Val( 2p) 1.11810 -0.28837 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11810 -0.28837 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11810 -0.28837 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26506 102 C 13 dxz Ryd( 3d) 0.00114 2.26506 103 C 13 dyz Ryd( 3d) 0.00114 2.26506 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85424 105 C 13 dz2 Ryd( 3d) 0.00017 1.85424 106 H 14 S Val( 1S) 0.72992 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00019 2.37458 109 H 14 py Ryd( 2p) 0.00012 2.35338 110 H 14 pz Ryd( 2p) 0.00019 2.37458 111 H 15 S Val( 1S) 0.72992 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00019 2.37458 114 H 15 py Ryd( 2p) 0.00019 2.37458 115 H 15 pz Ryd( 2p) 0.00012 2.35338 116 H 16 S Val( 1S) 0.72992 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47456 118 H 16 px Ryd( 2p) 0.00012 2.35338 119 H 16 py Ryd( 2p) 0.00019 2.37458 120 H 16 pz Ryd( 2p) 0.00019 2.37458 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25377 -0.81911 123 N 17 S Ryd( 3S) 0.00062 1.57253 124 N 17 S Ryd( 4S) 0.00000 3.84435 125 N 17 px Val( 2p) 1.34533 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77511 127 N 17 py Val( 2p) 1.34533 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77511 129 N 17 pz Val( 2p) 1.34533 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77511 131 N 17 dxy Ryd( 3d) 0.00106 2.14133 132 N 17 dxz Ryd( 3d) 0.00106 2.14133 133 N 17 dyz Ryd( 3d) 0.00106 2.14133 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71278 135 N 17 dz2 Ryd( 3d) 0.00070 1.71278 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 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48344 1.99947 4.46948 0.01449 6.48344 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 C 13 -0.48344 1.99947 4.46948 0.01449 6.48344 H 14 0.26908 0.00000 0.72992 0.00100 0.73092 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83227 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 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 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 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 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5152 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 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 0.0294 0.0294 -0.0202 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 -0.0202 0.0294 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2373 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -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 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 45(v),125(v),128(v),132(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 23(v),121(v),129(v),134(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 89(v),122(v),124(v),133(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 67(v),120(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69104 23. RY*( 2) C 1 0.00304 0.69104 24. RY*( 3) C 1 0.00145 0.91438 25. RY*( 4) C 1 0.00027 0.83218 26. RY*( 5) C 1 0.00001 2.16125 27. RY*( 6) C 1 0.00001 2.16116 28. RY*( 7) C 1 0.00001 2.15988 29. RY*( 8) C 1 0.00001 1.83152 30. RY*( 9) C 1 0.00001 1.83151 31. RY*( 10) C 1 0.00000 3.88490 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17030 34. RY*( 3) H 2 0.00005 2.15982 35. RY*( 4) H 2 0.00000 2.77210 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17030 38. RY*( 3) H 3 0.00005 2.15982 39. RY*( 4) H 3 0.00000 2.77210 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17030 42. RY*( 3) H 4 0.00005 2.15982 43. RY*( 4) H 4 0.00000 2.77210 44. RY*( 1) C 5 0.00304 0.69104 45. RY*( 2) C 5 0.00304 0.69104 46. RY*( 3) C 5 0.00145 0.91438 47. RY*( 4) C 5 0.00027 0.83218 48. RY*( 5) C 5 0.00001 2.16125 49. RY*( 6) C 5 0.00001 2.16116 50. RY*( 7) C 5 0.00001 2.15988 51. RY*( 8) C 5 0.00001 1.83152 52. RY*( 9) C 5 0.00001 1.83151 53. RY*( 10) C 5 0.00000 3.88490 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17030 56. RY*( 3) H 6 0.00005 2.15982 57. RY*( 4) H 6 0.00000 2.77210 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17030 60. RY*( 3) H 7 0.00005 2.15982 61. RY*( 4) H 7 0.00000 2.77210 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17030 64. RY*( 3) H 8 0.00005 2.15982 65. RY*( 4) H 8 0.00000 2.77210 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69104 68. RY*( 3) C 9 0.00145 0.91438 69. RY*( 4) C 9 0.00027 0.83218 70. RY*( 5) C 9 0.00001 2.16125 71. RY*( 6) C 9 0.00001 2.16116 72. RY*( 7) C 9 0.00001 2.15988 73. RY*( 8) C 9 0.00001 1.83152 74. RY*( 9) C 9 0.00001 1.83151 75. RY*( 10) C 9 0.00000 3.88490 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17030 78. RY*( 3) H 10 0.00005 2.15982 79. RY*( 4) H 10 0.00000 2.77210 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17030 82. RY*( 3) H 11 0.00005 2.15982 83. RY*( 4) H 11 0.00000 2.77210 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17030 86. RY*( 3) H 12 0.00005 2.15982 87. RY*( 4) H 12 0.00000 2.77210 88. RY*( 1) C 13 0.00304 0.69104 89. RY*( 2) C 13 0.00304 0.69104 90. RY*( 3) C 13 0.00145 0.91438 91. RY*( 4) C 13 0.00027 0.83218 92. RY*( 5) C 13 0.00001 2.16125 93. RY*( 6) C 13 0.00001 2.16116 94. RY*( 7) C 13 0.00001 2.15988 95. RY*( 8) C 13 0.00001 1.83152 96. RY*( 9) C 13 0.00001 1.83151 97. RY*( 10) C 13 0.00000 3.88490 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17030 100. RY*( 3) H 14 0.00005 2.15982 101. RY*( 4) H 14 0.00000 2.77210 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17030 104. RY*( 3) H 15 0.00005 2.15982 105. RY*( 4) H 15 0.00000 2.77210 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17030 108. RY*( 3) H 16 0.00005 2.15982 109. RY*( 4) H 16 0.00000 2.77210 110. RY*( 1) N 17 0.00070 1.71278 111. RY*( 2) N 17 0.00070 1.71278 112. RY*( 3) N 17 0.00062 1.57223 113. RY*( 4) N 17 0.00058 2.12498 114. RY*( 5) N 17 0.00058 2.12498 115. RY*( 6) N 17 0.00058 2.12498 116. RY*( 7) N 17 0.00022 0.78919 117. RY*( 8) N 17 0.00022 0.78919 118. RY*( 9) N 17 0.00022 0.78919 119. RY*( 10) N 17 0.00000 3.84436 120. BD*( 1) C 1 - H 2 0.00459 0.27781 121. BD*( 1) C 1 - H 3 0.00459 0.27781 122. BD*( 1) C 1 - H 4 0.00459 0.27781 123. BD*( 1) C 1 - N 17 0.01804 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27781 125. BD*( 1) C 5 - H 7 0.00459 0.27781 126. BD*( 1) C 5 - H 8 0.00459 0.27781 127. BD*( 1) C 5 - N 17 0.01804 0.06155 128. BD*( 1) C 9 - H 10 0.00459 0.27781 129. BD*( 1) C 9 - H 11 0.00459 0.27781 130. BD*( 1) C 9 - H 12 0.00459 0.27781 131. BD*( 1) C 9 - N 17 0.01804 0.06155 132. BD*( 1) C 13 - H 14 0.00459 0.27781 133. BD*( 1) C 13 - H 15 0.00459 0.27781 134. BD*( 1) C 13 - H 16 0.00459 0.27781 135. BD*( 1) C 13 - N 17 0.01804 0.06155 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 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 --- -0.0004 0.0003 0.0003 34.6230 34.6230 34.6230 Low frequencies --- 216.8782 316.1696 316.1696 Diagonal vibrational polarizability: 1.3864617 1.3864617 1.3864617 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 -- 216.8782 316.0941 316.0941 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0279 0.0608 0.0608 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 -0.02 0.02 0.00 0.00 0.02 -0.01 2 1 0.20 0.00 -0.20 -0.21 0.03 0.21 0.25 0.03 -0.25 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.26 0.26 -0.02 4 1 0.00 -0.20 0.20 -0.03 0.21 -0.21 -0.01 -0.23 0.23 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.02 0.01 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 0.25 0.03 0.25 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.26 0.26 0.02 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.01 -0.23 -0.23 9 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.02 0.02 10 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.01 0.12 -0.12 11 1 0.20 0.00 0.20 0.22 0.03 0.21 0.16 -0.03 0.16 12 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 -0.15 -0.15 0.04 13 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.02 -0.02 14 1 -0.20 0.00 0.20 -0.21 -0.03 0.21 0.16 -0.03 -0.16 15 1 0.20 0.20 0.00 0.18 0.18 0.00 -0.15 -0.16 -0.04 16 1 0.00 -0.20 -0.20 -0.03 -0.21 -0.21 0.01 0.12 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 316.0941 363.4186 363.4186 Red. masses -- 1.0333 2.3578 2.3578 Frc consts -- 0.0608 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 0.12 -0.01 -0.12 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 -0.15 0.15 0.04 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 -0.03 -0.16 0.16 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 -0.02 0.00 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 0.12 -0.01 0.12 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 -0.15 0.15 -0.04 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 -0.03 -0.16 -0.16 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 0.02 0.00 0.01 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 10 1 0.03 -0.25 0.25 -0.26 0.08 -0.07 -0.14 -0.15 0.15 11 1 -0.23 0.01 -0.23 -0.17 -0.01 -0.17 0.01 -0.30 0.00 12 1 0.26 0.26 0.02 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 13 6 0.02 0.00 -0.01 0.13 0.01 -0.12 0.07 0.14 0.08 14 1 -0.23 0.01 0.23 0.17 0.01 -0.17 -0.01 0.30 0.00 15 1 0.26 0.26 -0.02 0.09 0.10 -0.25 0.15 0.14 0.16 16 1 0.03 -0.25 -0.25 0.26 -0.08 -0.07 0.14 0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6833 457.6833 457.6833 Red. masses -- 2.3732 2.3732 2.3732 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2627 0.2627 0.2627 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 0.16 -0.06 -0.17 3 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 0.07 -0.15 -0.25 4 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 0.33 0.13 0.02 5 6 -0.09 -0.01 -0.09 -0.12 -0.01 0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.16 0.03 -0.12 -0.32 0.13 7 1 -0.02 0.14 -0.30 -0.20 0.00 0.19 0.06 -0.16 -0.04 8 1 -0.29 -0.15 -0.03 -0.20 -0.01 0.20 0.07 -0.15 -0.06 9 6 -0.10 0.01 -0.09 0.09 0.05 -0.10 -0.08 0.15 0.09 10 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 -0.01 0.14 0.03 11 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 -0.12 0.23 0.14 12 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 -0.03 0.15 0.04 13 6 0.06 -0.16 0.06 0.13 0.02 0.09 0.06 0.00 -0.12 14 1 0.14 -0.29 0.12 0.04 0.21 -0.03 0.16 -0.03 -0.17 15 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 -0.02 0.14 -0.33 16 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 0.25 -0.14 -0.07 17 7 0.10 0.00 0.11 -0.02 -0.14 0.02 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.9041 943.1852 943.1852 Red. masses -- 4.0386 2.6877 2.6877 Frc consts -- 1.2886 1.4087 1.4087 IR Inten -- 0.0000 21.4190 21.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.08 -0.01 0.04 0.12 0.14 0.14 2 1 0.15 0.13 0.15 0.18 0.28 0.24 0.07 0.00 0.04 3 1 0.15 0.15 0.13 -0.08 0.09 -0.01 0.10 0.06 0.04 4 1 0.13 0.15 0.15 -0.22 -0.09 -0.18 0.14 0.14 0.16 5 6 -0.15 -0.15 0.15 0.06 -0.02 -0.04 0.02 0.04 -0.10 6 1 -0.15 -0.13 0.15 0.19 0.29 -0.24 0.16 0.09 0.00 7 1 -0.15 -0.15 0.13 -0.11 0.06 0.05 -0.12 -0.17 0.24 8 1 -0.13 -0.15 0.15 -0.20 -0.07 0.19 0.23 0.23 -0.12 9 6 0.15 -0.15 -0.15 -0.11 0.09 0.14 -0.06 -0.01 -0.02 10 1 0.13 -0.15 -0.15 -0.05 0.13 0.03 0.29 -0.21 -0.19 11 1 0.15 -0.13 -0.15 -0.21 0.20 0.16 -0.02 0.13 0.17 12 1 0.15 -0.15 -0.13 0.05 0.00 -0.10 -0.05 0.20 0.17 13 6 -0.15 0.15 -0.15 -0.10 0.08 -0.13 0.04 -0.11 0.06 14 1 -0.15 0.13 -0.15 -0.22 0.21 -0.15 -0.11 0.22 -0.14 15 1 -0.15 0.15 -0.13 0.08 -0.03 0.14 0.17 -0.03 0.11 16 1 -0.13 0.15 -0.15 -0.07 0.15 -0.03 0.21 -0.12 0.23 17 7 0.00 0.00 0.00 0.11 -0.21 -0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 943.1852 1080.2862 1080.2862 Red. masses -- 2.6877 1.1939 1.1939 Frc consts -- 1.4087 0.8209 0.8209 IR Inten -- 21.4190 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 -0.05 0.05 -0.05 0.05 0.00 2 1 0.16 0.12 0.00 0.22 0.23 0.11 -0.11 -0.23 -0.22 3 1 -0.21 -0.22 -0.30 -0.22 -0.11 -0.23 0.11 -0.11 0.00 4 1 0.16 0.18 0.04 0.00 0.11 -0.11 0.23 0.11 0.22 5 6 0.13 0.14 -0.11 0.00 -0.05 -0.05 0.05 -0.05 0.00 6 1 0.00 -0.03 -0.06 0.22 0.23 -0.11 0.11 0.23 -0.22 7 1 0.18 0.17 -0.18 -0.22 -0.11 0.23 -0.11 0.11 0.00 8 1 0.01 0.03 -0.09 0.00 0.11 0.11 -0.23 -0.11 0.22 9 6 0.07 -0.12 -0.05 0.00 0.05 -0.05 0.05 0.05 0.00 10 1 0.07 -0.01 -0.15 0.00 -0.11 0.11 -0.23 0.11 0.22 11 1 -0.13 0.19 0.07 0.22 -0.23 -0.11 0.11 -0.23 -0.22 12 1 0.24 -0.15 -0.23 -0.22 0.11 0.23 -0.11 -0.11 0.00 13 6 -0.10 0.06 -0.02 0.00 0.05 0.05 -0.05 -0.05 0.00 14 1 0.02 0.04 -0.13 0.22 -0.23 0.11 -0.11 0.23 -0.22 15 1 -0.16 0.24 -0.25 -0.22 0.11 -0.23 0.11 0.11 0.00 16 1 0.21 -0.16 0.09 0.00 -0.11 -0.11 0.23 -0.11 0.22 17 7 -0.10 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2862 1187.7432 1187.7432 Red. masses -- 1.1939 1.3019 1.3019 Frc consts -- 0.8209 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.03 -0.07 0.04 0.06 -0.01 -0.05 2 1 -0.11 0.00 0.11 0.21 0.25 0.18 -0.09 0.03 0.13 3 1 0.11 0.22 0.23 -0.21 -0.03 -0.15 0.09 0.22 0.20 4 1 -0.23 -0.22 -0.11 -0.10 0.02 -0.18 -0.23 -0.22 -0.13 5 6 0.05 0.00 0.05 -0.03 0.07 0.04 -0.06 0.01 -0.05 6 1 -0.11 0.00 -0.11 -0.21 -0.25 0.18 0.09 -0.03 0.13 7 1 0.11 0.22 -0.23 0.21 0.03 -0.15 -0.09 -0.22 0.20 8 1 -0.23 -0.22 0.11 0.10 -0.02 -0.18 0.23 0.22 -0.13 9 6 -0.05 0.00 -0.05 0.03 0.07 -0.04 0.06 0.01 0.05 10 1 0.23 -0.22 -0.11 -0.10 -0.02 0.18 -0.23 0.22 0.13 11 1 0.11 0.00 0.11 0.21 -0.25 -0.18 -0.09 -0.03 -0.13 12 1 -0.11 0.22 0.23 -0.21 0.03 0.15 0.09 -0.22 -0.20 13 6 -0.05 0.00 0.05 -0.03 -0.07 -0.04 -0.06 -0.01 0.05 14 1 0.11 0.00 -0.11 -0.21 0.25 -0.18 0.09 0.03 -0.13 15 1 -0.11 0.22 -0.23 0.21 -0.03 0.15 -0.09 0.22 -0.20 16 1 0.23 -0.22 0.11 0.10 0.02 0.18 0.23 -0.22 0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.7041 1305.7041 1305.7041 Red. masses -- 2.0707 2.0707 2.0707 Frc consts -- 2.0800 2.0800 2.0800 IR Inten -- 1.0694 1.0694 1.0694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.14 -0.14 -0.23 -0.24 0.02 0.02 0.09 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.27 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.15 0.23 -0.13 -0.04 0.10 0.26 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 10 1 0.08 0.11 -0.19 0.01 -0.12 0.15 -0.23 0.24 0.16 11 1 -0.18 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.07 -0.26 12 1 0.22 -0.02 -0.17 -0.18 0.01 0.08 -0.01 -0.29 -0.16 13 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 14 1 0.19 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.19 15 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 16 1 0.18 -0.26 0.08 0.02 -0.12 -0.15 -0.16 0.00 -0.23 17 7 0.11 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.8240 1455.8240 1455.8240 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9132 5.9132 5.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.01 -0.02 -0.02 -0.03 -0.02 -0.03 2 1 -0.17 -0.34 -0.16 0.04 0.12 0.08 0.09 0.19 0.08 3 1 -0.15 -0.16 -0.33 0.06 0.08 0.13 0.11 0.08 0.20 4 1 -0.34 -0.17 -0.15 0.11 0.04 0.06 0.21 0.09 0.11 5 6 -0.01 -0.01 0.00 -0.04 -0.05 0.04 -0.03 -0.02 0.02 6 1 0.06 0.08 -0.02 0.17 0.37 -0.18 0.08 0.17 -0.08 7 1 0.03 0.02 -0.06 0.16 0.18 -0.36 0.11 0.08 -0.19 8 1 0.08 0.06 -0.03 0.36 0.17 -0.16 0.19 0.08 -0.11 9 6 -0.02 0.01 0.01 -0.03 0.04 0.03 0.04 -0.03 -0.04 10 1 0.11 -0.07 -0.05 0.27 -0.14 -0.12 -0.29 0.12 0.15 11 1 0.07 -0.10 -0.03 0.14 -0.29 -0.15 -0.12 0.27 0.13 12 1 0.05 -0.03 -0.09 0.12 -0.15 -0.28 -0.15 0.13 0.29 13 6 0.04 -0.04 0.03 0.00 0.01 -0.01 0.03 -0.03 0.04 14 1 -0.16 0.32 -0.15 0.00 -0.05 0.04 -0.12 0.26 -0.12 15 1 -0.13 0.15 -0.30 0.01 -0.04 0.05 -0.14 0.12 -0.27 16 1 -0.31 0.16 -0.13 0.03 -0.01 0.02 -0.27 0.11 -0.14 17 7 0.02 0.00 0.04 -0.04 -0.01 0.02 0.01 -0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7975 1489.7975 1489.7975 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 -0.07 0.14 0.19 0.25 0.00 -0.25 -0.19 -0.14 0.07 3 1 0.07 -0.19 -0.14 0.19 -0.07 0.14 -0.26 0.26 0.00 4 1 0.00 -0.25 0.25 -0.14 0.07 -0.19 0.14 0.19 -0.07 5 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.07 0.14 -0.19 0.26 0.00 0.26 0.19 0.14 0.07 7 1 0.07 -0.19 0.14 0.19 -0.07 -0.14 0.25 -0.25 0.00 8 1 0.00 -0.25 -0.25 -0.14 0.07 0.19 -0.14 -0.19 -0.07 9 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 10 1 0.00 0.26 -0.26 0.14 0.07 -0.19 -0.14 0.19 -0.07 11 1 -0.07 -0.14 -0.19 -0.25 0.00 -0.25 0.19 -0.14 0.07 12 1 0.07 0.19 0.14 -0.19 -0.07 0.14 0.25 0.25 0.00 13 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 14 1 -0.07 -0.14 0.19 -0.25 0.00 0.25 -0.19 0.14 0.07 15 1 0.07 0.19 -0.14 -0.19 -0.07 -0.14 -0.25 -0.26 0.00 16 1 0.00 0.25 0.25 0.14 0.07 0.19 0.14 -0.19 -0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1376 1504.1376 1509.3372 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3786 1.3786 1.5765 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.01 0.02 -0.01 -0.04 -0.04 -0.04 2 1 0.23 -0.03 -0.26 0.12 0.17 0.03 0.11 0.24 0.11 3 1 0.16 -0.01 0.16 0.21 -0.26 -0.06 0.11 0.11 0.24 4 1 -0.13 0.10 -0.22 -0.11 -0.24 0.14 0.24 0.11 0.11 5 6 0.02 0.00 0.02 0.01 -0.02 -0.01 0.04 0.04 -0.04 6 1 -0.23 0.03 -0.26 -0.12 -0.17 0.03 -0.11 -0.24 0.11 7 1 -0.16 0.01 0.16 -0.21 0.26 -0.06 -0.11 -0.11 0.24 8 1 0.13 -0.10 -0.22 0.11 0.24 0.14 -0.24 -0.11 0.11 9 6 -0.02 0.00 -0.02 -0.01 -0.02 0.01 -0.04 0.04 0.04 10 1 -0.13 -0.10 0.22 -0.11 0.24 -0.14 0.24 -0.11 -0.11 11 1 0.23 0.03 0.26 0.12 -0.17 -0.03 0.11 -0.24 -0.11 12 1 0.16 0.01 -0.16 0.21 0.26 0.06 0.11 -0.11 -0.24 13 6 0.02 0.00 -0.02 0.01 0.02 0.01 0.04 -0.04 0.04 14 1 -0.23 -0.03 0.26 -0.12 0.17 -0.03 -0.11 0.24 -0.11 15 1 -0.16 -0.01 -0.16 -0.21 -0.26 0.06 -0.11 0.11 -0.24 16 1 0.13 0.10 0.22 0.11 -0.24 -0.14 -0.24 0.11 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.6167 1534.6167 1534.6167 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4678 1.4678 1.4678 IR Inten -- 53.1828 53.1828 53.1828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 -0.16 0.14 0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 -0.06 -0.15 -0.23 -0.24 0.21 -0.03 0.20 -0.17 0.02 4 1 0.08 -0.24 0.31 0.17 0.16 0.00 -0.13 -0.13 0.02 5 6 -0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 0.09 -0.01 0.11 -0.05 -0.22 0.16 0.29 0.05 0.25 7 1 0.07 -0.02 -0.06 -0.16 0.29 -0.15 0.26 -0.11 -0.16 8 1 -0.07 0.02 0.09 0.08 0.31 0.24 -0.20 -0.01 0.18 9 6 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 10 1 0.03 -0.29 0.26 -0.08 0.12 -0.04 -0.21 0.02 0.17 11 1 0.00 0.20 0.19 0.09 -0.09 0.01 0.30 -0.06 0.25 12 1 -0.10 -0.25 -0.17 0.12 0.14 0.02 0.27 0.12 -0.16 13 6 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 14 1 -0.25 0.05 0.21 -0.06 -0.18 0.23 0.17 -0.13 -0.05 15 1 -0.23 -0.12 -0.13 0.04 0.22 -0.19 0.21 0.19 0.01 16 1 0.18 -0.03 0.14 0.01 0.27 0.28 -0.14 0.15 0.03 17 7 0.02 0.03 -0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.2986 3088.2986 3088.2986 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7882 5.7882 5.7882 IR Inten -- 1.0710 1.0710 1.0710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 2 1 0.15 -0.16 0.15 0.17 -0.18 0.17 -0.17 0.18 -0.17 3 1 0.15 0.15 -0.16 0.17 0.17 -0.18 -0.17 -0.17 0.18 4 1 -0.17 0.16 0.16 -0.18 0.17 0.17 0.18 -0.17 -0.17 5 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 6 1 0.17 -0.18 -0.17 -0.16 0.17 0.16 -0.17 0.18 0.17 7 1 0.17 0.17 0.18 -0.16 -0.16 -0.17 -0.16 -0.16 -0.17 8 1 -0.18 0.17 -0.17 0.17 -0.16 0.16 0.17 -0.16 0.16 9 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 10 1 -0.18 -0.17 -0.17 0.16 0.15 0.15 -0.17 -0.16 -0.16 11 1 0.17 0.18 -0.17 -0.15 -0.16 0.15 0.17 0.18 -0.17 12 1 0.17 -0.17 0.18 -0.16 0.16 -0.17 0.16 -0.16 0.17 13 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 14 1 0.16 0.17 0.16 0.17 0.18 0.17 0.16 0.17 0.16 15 1 0.16 -0.16 -0.17 0.17 -0.17 -0.18 0.16 -0.16 -0.17 16 1 -0.17 -0.16 0.16 -0.18 -0.17 0.17 -0.17 -0.16 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.4793 3190.2607 3190.2607 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8273 6.6487 6.6487 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 -0.03 0.00 0.03 2 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 -0.01 0.00 0.00 3 1 -0.16 -0.16 0.17 0.20 0.19 -0.20 0.20 0.21 -0.21 4 1 0.17 -0.16 -0.16 -0.01 0.00 0.01 0.21 -0.20 -0.20 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.03 0.00 -0.03 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 -0.01 0.01 0.00 7 1 0.16 0.16 0.17 0.20 0.19 0.20 0.20 0.21 0.21 8 1 -0.17 0.16 -0.16 0.00 0.00 -0.01 0.21 -0.20 0.20 9 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 0.03 0.00 0.03 10 1 0.17 0.16 0.16 0.01 0.01 0.00 -0.21 -0.20 -0.20 11 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.00 -0.01 0.01 12 1 -0.16 0.16 -0.17 0.21 -0.20 0.21 -0.19 0.20 -0.20 13 6 -0.01 0.01 -0.01 0.00 0.03 0.03 0.03 0.00 -0.03 14 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 0.00 0.00 -0.01 15 1 0.16 -0.16 -0.17 0.21 -0.20 -0.21 -0.19 0.20 0.20 16 1 -0.17 -0.16 0.16 0.00 0.01 0.00 -0.21 -0.20 0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.2607 3191.0953 3191.0953 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6487 6.6596 6.6596 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 0.02 -0.04 0.02 2 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 -0.23 0.24 -0.23 3 1 0.00 -0.01 0.00 0.19 0.20 -0.21 0.13 0.12 -0.13 4 1 -0.21 0.20 0.20 0.21 -0.21 -0.20 -0.11 0.10 0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 -0.02 0.04 0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 0.23 -0.24 -0.23 7 1 -0.01 0.00 0.00 -0.19 -0.20 -0.21 -0.13 -0.12 -0.13 8 1 0.21 -0.20 0.20 -0.21 0.21 -0.20 0.11 -0.10 0.11 9 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 0.02 0.04 -0.02 10 1 0.21 0.20 0.20 0.21 0.21 0.20 -0.11 -0.10 -0.11 11 1 0.20 0.21 -0.20 0.00 0.01 -0.01 -0.23 -0.24 0.23 12 1 -0.01 0.00 0.00 0.19 -0.20 0.21 0.13 -0.12 0.13 13 6 0.03 0.03 0.00 0.03 0.00 -0.03 -0.02 -0.04 -0.02 14 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 0.23 0.24 0.23 15 1 0.00 0.01 0.00 -0.19 0.20 0.21 -0.13 0.12 0.13 16 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 0.11 0.10 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.2323 3195.2323 3195.2323 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6695 6.6695 6.6695 IR Inten -- 0.7815 0.7815 0.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 -0.11 0.12 -0.12 -0.12 0.12 -0.11 -0.23 0.24 -0.23 3 1 -0.11 -0.12 0.12 0.23 0.23 -0.24 0.12 0.11 -0.12 4 1 -0.24 0.22 0.22 0.13 -0.13 -0.12 -0.13 0.12 0.13 5 6 0.04 -0.02 0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 -0.11 0.12 0.12 0.12 -0.12 -0.12 -0.23 0.24 0.23 7 1 -0.12 -0.13 -0.13 -0.23 -0.23 -0.24 0.12 0.11 0.12 8 1 -0.24 0.23 -0.23 -0.12 0.12 -0.11 -0.13 0.12 -0.13 9 6 0.04 0.02 0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 10 1 -0.24 -0.23 -0.23 -0.12 -0.12 -0.11 0.12 0.11 0.12 11 1 -0.12 -0.13 0.13 0.12 0.12 -0.12 0.23 0.24 -0.22 12 1 -0.11 0.12 -0.12 -0.23 0.23 -0.24 -0.13 0.12 -0.13 13 6 0.04 0.02 -0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 14 1 -0.12 -0.13 -0.13 -0.12 -0.12 -0.11 0.23 0.24 0.23 15 1 -0.11 0.12 0.12 0.23 -0.23 -0.24 -0.13 0.12 0.13 16 1 -0.24 -0.23 0.23 0.13 0.13 -0.12 0.12 0.11 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84956 390.84956 390.84956 X 0.28566 0.95833 0.00000 Y 0.95833 -0.28566 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61748 4.61748 4.61748 Zero-point vibrational energy 431979.5 (Joules/Mol) 103.24558 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.04 454.79 454.79 454.79 522.88 (Kelvin) 522.88 658.50 658.50 658.50 1058.80 1357.03 1357.03 1357.03 1554.29 1554.29 1554.29 1708.90 1708.90 1878.61 1878.61 1878.61 2094.60 2094.60 2094.60 2143.48 2143.48 2143.48 2164.12 2164.12 2171.60 2207.97 2207.97 2207.97 4443.37 4443.37 4443.37 4453.70 4590.07 4590.07 4590.07 4591.27 4591.27 4597.22 4597.22 4597.22 Zero-point correction= 0.164532 (Hartree/Particle) Thermal correction to Energy= 0.171012 Thermal correction to Enthalpy= 0.171956 Thermal correction to Gibbs Free Energy= 0.138164 Sum of electronic and zero-point Energies= -214.016794 Sum of electronic and thermal Energies= -214.010315 Sum of electronic and thermal Enthalpies= -214.009371 Sum of electronic and thermal Free Energies= -214.043163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.312 24.595 71.122 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.534 18.633 11.642 Vibration 1 0.646 1.815 1.985 Vibration 2 0.703 1.643 1.330 Vibration 3 0.703 1.643 1.330 Vibration 4 0.703 1.643 1.330 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 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 0.281330D-63 -63.550784 -146.331088 Total V=0 0.134482D+13 12.128663 27.927279 Vib (Bot) 0.153950D-74 -74.812620 -172.262423 Vib (Bot) 1 0.913236D+00 -0.039417 -0.090761 Vib (Bot) 2 0.596086D+00 -0.224691 -0.517370 Vib (Bot) 3 0.596086D+00 -0.224691 -0.517370 Vib (Bot) 4 0.596086D+00 -0.224691 -0.517370 Vib (Bot) 5 0.503200D+00 -0.298260 -0.686768 Vib (Bot) 6 0.503200D+00 -0.298260 -0.686768 Vib (Bot) 7 0.372339D+00 -0.429061 -0.987949 Vib (Bot) 8 0.372339D+00 -0.429061 -0.987949 Vib (Bot) 9 0.372339D+00 -0.429061 -0.987949 Vib (V=0) 0.735915D+01 0.866827 1.995944 Vib (V=0) 1 0.154115D+01 0.187846 0.432531 Vib (V=0) 2 0.127802D+01 0.106538 0.245314 Vib (V=0) 3 0.127802D+01 0.106538 0.245314 Vib (V=0) 4 0.127802D+01 0.106538 0.245314 Vib (V=0) 5 0.120937D+01 0.082560 0.190102 Vib (V=0) 6 0.120937D+01 0.082560 0.190102 Vib (V=0) 7 0.112341D+01 0.050537 0.116366 Vib (V=0) 8 0.112341D+01 0.050537 0.116366 Vib (V=0) 9 0.112341D+01 0.050537 0.116366 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728920D+04 3.862680 8.894148 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000033347 2 1 -0.000057342 0.000033106 0.000042879 3 1 0.000000000 -0.000066213 0.000042879 4 1 0.000057342 0.000033106 0.000042879 5 6 0.000000000 0.000031440 0.000011116 6 1 0.000057342 -0.000029391 -0.000045506 7 1 0.000000000 -0.000062498 0.000048133 8 1 -0.000057342 -0.000029391 -0.000045506 9 6 -0.000027228 -0.000015720 0.000011116 10 1 0.000054125 0.000031249 0.000048133 11 1 0.000054125 -0.000034964 -0.000045506 12 1 -0.000003217 0.000064355 -0.000045506 13 6 0.000027228 -0.000015720 0.000011116 14 1 -0.000054125 0.000031249 0.000048133 15 1 0.000003217 0.000064355 -0.000045506 16 1 -0.000054125 -0.000034964 -0.000045506 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066213 RMS 0.000039388 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 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23888 Eigenvalues --- 0.42322 0.42322 0.42322 0.61514 0.66961 Eigenvalues --- 0.66961 0.66961 0.77945 0.77945 0.77945 Eigenvalues --- 0.90669 0.90669 0.90669 0.94143 0.94143 Angle between quadratic step and forces= 37.94 degrees. ClnCor: largest displacement from symmetrization is 2.17D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.99D-15 for atom 11. 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 2.85239 -0.00003 0.00000 0.00014 0.00014 2.85253 X2 1.68803 -0.00006 0.00000 -0.00031 -0.00031 1.68772 Y2 -0.97459 0.00003 0.00000 0.00018 0.00018 -0.97441 Z2 3.51934 0.00004 0.00000 0.00081 0.00081 3.52015 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94917 -0.00007 0.00000 -0.00036 -0.00036 1.94881 Z3 3.51934 0.00004 0.00000 0.00081 0.00081 3.52015 X4 -1.68803 0.00006 0.00000 0.00031 0.00031 -1.68772 Y4 -0.97459 0.00003 0.00000 0.00018 0.00018 -0.97441 Z4 3.51934 0.00004 0.00000 0.00081 0.00081 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68926 0.00003 0.00000 -0.00013 -0.00013 -2.68939 Z5 -0.95080 0.00001 0.00000 -0.00005 -0.00005 -0.95084 X6 -1.68803 0.00006 0.00000 0.00031 0.00031 -1.68772 Y6 -3.64293 -0.00003 0.00000 -0.00071 -0.00071 -3.64364 Z6 -0.25426 -0.00005 0.00000 -0.00044 -0.00044 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66834 -0.00006 0.00000 -0.00089 -0.00089 -2.66923 Z7 -3.01081 0.00005 0.00000 0.00007 0.00007 -3.01074 X8 1.68803 -0.00006 0.00000 -0.00031 -0.00031 1.68772 Y8 -3.64293 -0.00003 0.00000 -0.00071 -0.00071 -3.64364 Z8 -0.25426 -0.00005 0.00000 -0.00044 -0.00044 -0.25471 X9 2.32897 -0.00003 0.00000 0.00011 0.00011 2.32908 Y9 1.34463 -0.00002 0.00000 0.00006 0.00006 1.34469 Z9 -0.95080 0.00001 0.00000 -0.00005 -0.00005 -0.95084 X10 2.31085 0.00005 0.00000 0.00077 0.00077 2.31162 Y10 1.33417 0.00003 0.00000 0.00044 0.00044 1.33461 Z10 -3.01081 0.00005 0.00000 0.00007 0.00007 -3.01074 X11 2.31085 0.00005 0.00000 0.00077 0.00077 2.31162 Y11 3.28334 -0.00003 0.00000 0.00008 0.00008 3.28343 Z11 -0.25426 -0.00005 0.00000 -0.00044 -0.00044 -0.25471 X12 3.99889 0.00000 0.00000 0.00046 0.00046 3.99934 Y12 0.35958 0.00006 0.00000 0.00062 0.00062 0.36021 Z12 -0.25426 -0.00005 0.00000 -0.00044 -0.00044 -0.25471 X13 -2.32897 0.00003 0.00000 -0.00011 -0.00011 -2.32908 Y13 1.34463 -0.00002 0.00000 0.00006 0.00006 1.34469 Z13 -0.95080 0.00001 0.00000 -0.00005 -0.00005 -0.95084 X14 -2.31085 -0.00005 0.00000 -0.00077 -0.00077 -2.31162 Y14 1.33417 0.00003 0.00000 0.00044 0.00044 1.33461 Z14 -3.01081 0.00005 0.00000 0.00007 0.00007 -3.01074 X15 -3.99889 0.00000 0.00000 -0.00046 -0.00046 -3.99934 Y15 0.35958 0.00006 0.00000 0.00062 0.00062 0.36021 Z15 -0.25426 -0.00005 0.00000 -0.00044 -0.00044 -0.25471 X16 -2.31085 -0.00005 0.00000 -0.00077 -0.00077 -2.31162 Y16 3.28334 -0.00003 0.00000 0.00008 0.00008 3.28343 Z16 -0.25426 -0.00005 0.00000 -0.00044 -0.00044 -0.25471 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-3.430141D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-003|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| ZL6217|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||[N(CH3)4]+ frequency and MOs||1,1|C,-0.0000000022,0.00000000 06,1.5094196|H,0.8932690504,-0.5157291293,1.86235505|H,-0.000000001,1. 0314582586,1.8623550467|H,-0.8932690577,-0.5157291263,1.8623550474|C,- 0.0000000016,-1.4230944498,-0.5031398667|H,-0.8932690571,-1.9277548889 ,-0.134550931|H,0.,-1.4120257635,-1.5932531873|H,0.893269051,-1.927754 8919,-0.1345509284|C,1.2324359457,0.7115472198,-0.5031398676|H,1.22285 01825,0.7060128745,-1.5932531883|H,1.2228501821,1.737471134,-0.1345509 327|H,2.1161192335,0.1902837461,-0.1345509293|C,-1.2324359418,0.711547 2239,-0.5031398713|H,-1.2228501754,0.7060128786,-1.5932531919|H,-2.116 1192325,0.1902837532,-0.1345509356|H,-1.2228501759,1.7374711381,-0.134 5509363|N,0.,-0.0000000014,-0.0000000014||Version=EM64W-G09RevD.01|Sta 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:59:30 2019.