Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\T erm 3\Inorganic comp lab\Project\Nitrogen tetramethyl\[N(CH3)4]+_OPT_Td_FREQFINA L2.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]+ FREQ --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87159 0.87159 0.87159 H 0.23345 1.49655 1.49655 H 1.49655 0.23345 1.49655 H 1.49655 1.49655 0.23345 C -0.87159 -0.87159 0.87159 H -1.49655 -0.23345 1.49655 H -1.49655 -1.49655 0.23345 H -0.23345 -1.49655 1.49655 C 0.87159 -0.87159 -0.87159 H 0.23345 -1.49655 -1.49655 H 1.49655 -0.23345 -1.49655 H 1.49655 -1.49655 -0.23345 C -0.87159 0.87159 -0.87159 H -0.23345 1.49655 -1.49655 H -1.49655 0.23345 -1.49655 H -1.49655 1.49655 -0.23345 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 0.871590 0.871590 0.871590 2 1 0 0.233449 1.496554 1.496554 3 1 0 1.496554 0.233449 1.496554 4 1 0 1.496554 1.496554 0.233449 5 6 0 -0.871590 -0.871590 0.871590 6 1 0 -1.496554 -0.233449 1.496554 7 1 0 -1.496554 -1.496554 0.233449 8 1 0 -0.233449 -1.496554 1.496554 9 6 0 0.871590 -0.871590 -0.871590 10 1 0 0.233449 -1.496554 -1.496554 11 1 0 1.496554 -0.233449 -1.496554 12 1 0 1.496554 -1.496554 -0.233449 13 6 0 -0.871590 0.871590 -0.871590 14 1 0 -0.233449 1.496554 -1.496554 15 1 0 -1.496554 0.233449 -1.496554 16 1 0 -1.496554 1.496554 -0.233449 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090131 0.000000 3 H 1.090131 1.786301 0.000000 4 H 1.090131 1.786301 1.786301 0.000000 5 C 2.465229 2.686968 2.686968 3.409316 0.000000 6 H 2.686968 2.446593 3.029305 3.680631 1.090131 7 H 3.409316 3.680631 3.680631 4.232894 1.090131 8 H 2.686968 3.029305 2.446593 3.680631 1.090131 9 C 2.465229 3.409316 2.686968 2.686968 2.465229 10 H 3.409316 4.232894 3.680631 3.680631 2.686968 11 H 2.686968 3.680631 3.029305 2.446593 3.409316 12 H 2.686968 3.680631 2.446593 3.029305 2.686968 13 C 2.465229 2.686968 3.409316 2.686968 2.465229 14 H 2.686968 3.029305 3.680631 2.446593 3.409316 15 H 3.409316 3.680631 4.232894 3.680631 2.686968 16 H 2.686968 2.446593 3.680631 3.029305 2.686968 17 N 1.509638 2.129283 2.129283 2.129283 1.509638 6 7 8 9 10 6 H 0.000000 7 H 1.786301 0.000000 8 H 1.786301 1.786301 0.000000 9 C 3.409316 2.686968 2.686968 0.000000 10 H 3.680631 2.446593 3.029305 1.090131 0.000000 11 H 4.232894 3.680631 3.680631 1.090131 1.786301 12 H 3.680631 3.029305 2.446593 1.090131 1.786301 13 C 2.686968 2.686968 3.409316 2.465229 2.686968 14 H 3.680631 3.680631 4.232894 2.686968 3.029305 15 H 3.029305 2.446593 3.680631 2.686968 2.446593 16 H 2.446593 3.029305 3.680631 3.409316 3.680631 17 N 2.129283 2.129283 2.129283 1.509638 2.129283 11 12 13 14 15 11 H 0.000000 12 H 1.786301 0.000000 13 C 2.686968 3.409316 0.000000 14 H 2.446593 3.680631 1.090131 0.000000 15 H 3.029305 3.680631 1.090131 1.786301 0.000000 16 H 3.680631 4.232894 1.090131 1.786301 1.786301 17 N 2.129283 2.129283 1.509638 2.129283 2.129283 16 17 16 H 0.000000 17 N 2.129283 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 0.871590 0.871590 0.871590 2 1 0 0.233449 1.496554 1.496554 3 1 0 1.496554 0.233449 1.496554 4 1 0 1.496554 1.496554 0.233449 5 6 0 -0.871590 -0.871590 0.871590 6 1 0 -1.496554 -0.233449 1.496554 7 1 0 -1.496554 -1.496554 0.233449 8 1 0 -0.233449 -1.496554 1.496554 9 6 0 0.871590 -0.871590 -0.871590 10 1 0 0.233449 -1.496554 -1.496554 11 1 0 1.496554 -0.233449 -1.496554 12 1 0 1.496554 -1.496554 -0.233449 13 6 0 -0.871590 0.871590 -0.871590 14 1 0 -0.233449 1.496554 -1.496554 15 1 0 -1.496554 0.233449 -1.496554 16 1 0 -1.496554 1.496554 -0.233449 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160565 4.6160565 4.6160565 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 213.0642976648 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) = -214.181326949 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= 2.92D-04 4.40D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.12D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.52D-14 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64884 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19631 -0.92550 -0.92550 -0.92550 -0.80750 Alpha occ. eigenvalues -- -0.69893 -0.69893 -0.69893 -0.62242 -0.62242 Alpha occ. eigenvalues -- -0.58033 -0.58033 -0.58033 -0.57931 -0.57931 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13301 -0.06873 -0.06661 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02636 -0.02636 -0.02636 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29153 0.29153 0.29153 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37117 0.44854 0.44854 0.44854 Alpha virt. eigenvalues -- 0.54815 0.54815 0.54815 0.62491 0.62491 Alpha virt. eigenvalues -- 0.62491 0.67849 0.67849 0.67849 0.67962 Alpha virt. eigenvalues -- 0.72999 0.73126 0.73126 0.73126 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77918 0.77918 0.77918 1.03598 Alpha virt. eigenvalues -- 1.03598 1.27469 1.27469 1.27469 1.30271 Alpha virt. eigenvalues -- 1.30271 1.30271 1.58796 1.61853 1.61853 Alpha virt. eigenvalues -- 1.61853 1.63879 1.63879 1.69239 1.69239 Alpha virt. eigenvalues -- 1.69239 1.82243 1.82243 1.82243 1.83670 Alpha virt. eigenvalues -- 1.86863 1.86863 1.86863 1.90585 1.91342 Alpha virt. eigenvalues -- 1.91342 1.91342 1.92378 1.92378 2.10505 Alpha virt. eigenvalues -- 2.10505 2.10505 2.21803 2.21803 2.21803 Alpha virt. eigenvalues -- 2.40692 2.40692 2.44144 2.44144 2.44144 Alpha virt. eigenvalues -- 2.47272 2.47868 2.47868 2.47868 2.66422 Alpha virt. eigenvalues -- 2.66422 2.66422 2.71254 2.71254 2.75271 Alpha virt. eigenvalues -- 2.75271 2.75271 2.95982 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20542 3.20542 3.20542 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32465 3.32465 3.96282 Alpha virt. eigenvalues -- 4.31109 4.33170 4.33170 4.33170 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64884 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00159 -0.00018 8 3PY 0.00004 0.00002 0.00159 0.00002 -0.00018 9 3PZ 0.00004 0.00159 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00196 0.00096 0.00108 23 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00159 0.00018 38 3PY -0.00004 -0.00002 0.00159 0.00002 0.00018 39 3PZ 0.00004 0.00159 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 47 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 48 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 57 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 58 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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0.00014 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 0.09194 0.10131 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01263 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01263 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09194 0.10131 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01263 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09194 0.10131 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53106 124 2PY 0.00000 0.00000 0.00000 0.53106 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53106 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15966 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15966 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 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 0.64199 127 3PX 0.00000 0.18063 128 3PY 0.00000 0.00000 0.18063 129 3PZ 0.00000 0.00000 0.00000 0.18063 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00117 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 0.00117 132 4ZZ -0.00006 0.00117 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 0.60775 7 3PX 0.27023 8 3PY 0.27023 9 3PZ 0.27023 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28069 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28069 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28069 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69694 34 2PY 0.69694 35 2PZ 0.69694 36 3S 0.60775 37 3PX 0.27023 38 3PY 0.27023 39 3PZ 0.27023 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28069 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28069 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28069 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 0.60775 67 3PX 0.27023 68 3PY 0.27023 69 3PZ 0.27023 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28069 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28069 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28069 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 0.60775 97 3PX 0.27023 98 3PY 0.27023 99 3PZ 0.27023 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28069 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28069 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28069 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82461 124 2PY 0.82461 125 2PZ 0.82461 126 3S 0.88685 127 3PX 0.41445 128 3PY 0.41445 129 3PZ 0.41445 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01242 134 4XZ 0.01242 135 4YZ 0.01242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928605 0.390114 0.390114 0.390114 -0.045866 -0.002983 2 H 0.390114 0.499847 -0.023048 -0.023048 -0.002983 0.003150 3 H 0.390114 -0.023048 0.499847 -0.023048 -0.002983 -0.000388 4 H 0.390114 -0.023048 -0.023048 0.499847 0.003857 0.000010 5 C -0.045866 -0.002983 -0.002983 0.003857 4.928605 0.390114 6 H -0.002983 0.003150 -0.000388 0.000010 0.390114 0.499847 7 H 0.003857 0.000010 0.000010 -0.000192 0.390114 -0.023048 8 H -0.002983 -0.000388 0.003150 0.000010 0.390114 -0.023048 9 C -0.045866 0.003857 -0.002983 -0.002983 -0.045866 0.003857 10 H 0.003857 -0.000192 0.000010 0.000010 -0.002983 0.000010 11 H -0.002983 0.000010 -0.000388 0.003150 0.003857 -0.000192 12 H -0.002983 0.000010 0.003150 -0.000388 -0.002983 0.000010 13 C -0.045866 -0.002983 0.003857 -0.002983 -0.045866 -0.002983 14 H -0.002983 -0.000388 0.000010 0.003150 0.003857 0.000010 15 H 0.003857 0.000010 -0.000192 0.000010 -0.002983 -0.000388 16 H -0.002983 0.003150 0.000010 -0.000388 -0.002983 0.003150 17 N 0.240673 -0.028810 -0.028810 -0.028810 0.240673 -0.028810 7 8 9 10 11 12 1 C 0.003857 -0.002983 -0.045866 0.003857 -0.002983 -0.002983 2 H 0.000010 -0.000388 0.003857 -0.000192 0.000010 0.000010 3 H 0.000010 0.003150 -0.002983 0.000010 -0.000388 0.003150 4 H -0.000192 0.000010 -0.002983 0.000010 0.003150 -0.000388 5 C 0.390114 0.390114 -0.045866 -0.002983 0.003857 -0.002983 6 H -0.023048 -0.023048 0.003857 0.000010 -0.000192 0.000010 7 H 0.499847 -0.023048 -0.002983 0.003150 0.000010 -0.000388 8 H -0.023048 0.499847 -0.002983 -0.000388 0.000010 0.003150 9 C -0.002983 -0.002983 4.928605 0.390114 0.390114 0.390114 10 H 0.003150 -0.000388 0.390114 0.499847 -0.023048 -0.023048 11 H 0.000010 0.000010 0.390114 -0.023048 0.499847 -0.023048 12 H -0.000388 0.003150 0.390114 -0.023048 -0.023048 0.499847 13 C -0.002983 0.003857 -0.045866 -0.002983 -0.002983 0.003857 14 H 0.000010 -0.000192 -0.002983 -0.000388 0.003150 0.000010 15 H 0.003150 0.000010 -0.002983 0.003150 -0.000388 0.000010 16 H -0.000388 0.000010 0.003857 0.000010 0.000010 -0.000192 17 N -0.028810 -0.028810 0.240673 -0.028810 -0.028810 -0.028810 13 14 15 16 17 1 C -0.045866 -0.002983 0.003857 -0.002983 0.240673 2 H -0.002983 -0.000388 0.000010 0.003150 -0.028810 3 H 0.003857 0.000010 -0.000192 0.000010 -0.028810 4 H -0.002983 0.003150 0.000010 -0.000388 -0.028810 5 C -0.045866 0.003857 -0.002983 -0.002983 0.240673 6 H -0.002983 0.000010 -0.000388 0.003150 -0.028810 7 H -0.002983 0.000010 0.003150 -0.000388 -0.028810 8 H 0.003857 -0.000192 0.000010 0.000010 -0.028810 9 C -0.045866 -0.002983 -0.002983 0.003857 0.240673 10 H -0.002983 -0.000388 0.003150 0.000010 -0.028810 11 H -0.002983 0.003150 -0.000388 0.000010 -0.028810 12 H 0.003857 0.000010 0.000010 -0.000192 -0.028810 13 C 4.928605 0.390114 0.390114 0.390114 0.240673 14 H 0.390114 0.499847 -0.023048 -0.023048 -0.028810 15 H 0.390114 -0.023048 0.499847 -0.023048 -0.028810 16 H 0.390114 -0.023048 -0.023048 0.499847 -0.028810 17 N 0.240673 -0.028810 -0.028810 -0.028810 6.780440 Mulliken charges: 1 1 C -0.195693 2 H 0.181682 3 H 0.181682 4 H 0.181682 5 C -0.195693 6 H 0.181682 7 H 0.181682 8 H 0.181682 9 C -0.195693 10 H 0.181682 11 H 0.181682 12 H 0.181682 13 C -0.195693 14 H 0.181682 15 H 0.181682 16 H 0.181682 17 N -0.397410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349352 5 C 0.349352 9 C 0.349352 13 C 0.349352 17 N -0.397410 APT charges: 1 1 C 0.190455 2 H 0.049954 3 H 0.049954 4 H 0.049954 5 C 0.190455 6 H 0.049954 7 H 0.049954 8 H 0.049954 9 C 0.190455 10 H 0.049954 11 H 0.049954 12 H 0.049954 13 C 0.190455 14 H 0.049954 15 H 0.049954 16 H 0.049954 17 N -0.361270 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340317 5 C 0.340317 9 C 0.340317 13 C 0.340317 17 N -0.361270 Electronic spatial extent (au): = 447.2312 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= -25.8335 YY= -25.8335 ZZ= -25.8335 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= 0.9962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1174 YYYY= -181.1174 ZZZZ= -181.1174 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9852 XXZZ= -53.9852 YYZZ= -53.9852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130642976648D+02 E-N=-9.115889739817D+02 KE= 2.120104411903D+02 Symmetry A KE= 8.621752235079D+01 Symmetry B1 KE= 4.193097294652D+01 Symmetry B2 KE= 4.193097294652D+01 Symmetry B3 KE= 4.193097294652D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648840 21.960551 2 (T2)--O -10.414343 15.884880 3 (T2)--O -10.414343 15.884880 4 (T2)--O -10.414343 15.884880 5 (A1)--O -10.414325 15.880950 6 (A1)--O -1.196307 1.779388 7 (T2)--O -0.925498 1.424990 8 (T2)--O -0.925498 1.424990 9 (T2)--O -0.925498 1.424990 10 (A1)--O -0.807503 1.477497 11 (T2)--O -0.698930 1.209832 12 (T2)--O -0.698930 1.209832 13 (T2)--O -0.698930 1.209832 14 (E)--O -0.622424 1.005187 15 (E)--O -0.622424 1.005187 16 (T1)--O -0.580328 1.123459 17 (T1)--O -0.580328 1.123459 18 (T1)--O -0.580328 1.123459 19 (T2)--O -0.579314 1.322326 20 (T2)--O -0.579314 1.322326 21 (T2)--O -0.579314 1.322326 22 (A1)--V -0.133014 1.098649 23 (A1)--V -0.068727 1.893292 24 (T2)--V -0.066607 1.239001 25 (T2)--V -0.066607 1.239001 26 (T2)--V -0.066607 1.239001 27 (T2)--V -0.026355 1.421680 28 (T2)--V -0.026355 1.421680 29 (T2)--V -0.026355 1.421680 30 (E)--V -0.011644 0.925398 31 (E)--V -0.011644 0.925398 32 (T2)--V -0.004249 1.250232 33 (T2)--V -0.004249 1.250232 34 (T2)--V -0.004249 1.250232 35 (T1)--V 0.038865 1.082362 36 (T1)--V 0.038865 1.082362 37 (T1)--V 0.038865 1.082362 38 (T2)--V 0.291531 1.859939 39 (T2)--V 0.291531 1.859939 40 (T2)--V 0.291531 1.859939 41 (E)--V 0.296763 1.612338 42 (E)--V 0.296763 1.612338 43 (A1)--V 0.371174 2.561278 44 (T2)--V 0.448543 1.799912 45 (T2)--V 0.448543 1.799912 46 (T2)--V 0.448543 1.799912 47 (T2)--V 0.548147 2.689970 48 (T2)--V 0.548147 2.689970 49 (T2)--V 0.548147 2.689970 50 (T1)--V 0.624910 2.185051 51 (T1)--V 0.624910 2.185051 52 (T1)--V 0.624910 2.185051 53 (T1)--V 0.678488 2.038660 54 (T1)--V 0.678488 2.038660 55 (T1)--V 0.678488 2.038660 56 (A1)--V 0.679621 2.464326 57 (A1)--V 0.729993 2.009184 58 (T2)--V 0.731256 2.542587 59 (T2)--V 0.731256 2.542587 60 (T2)--V 0.731256 2.542587 61 (E)--V 0.738276 2.409667 62 (E)--V 0.738276 2.409667 63 (T2)--V 0.779177 2.515306 64 (T2)--V 0.779177 2.515306 65 (T2)--V 0.779177 2.515306 66 (E)--V 1.035984 2.366803 67 (E)--V 1.035984 2.366803 68 (T2)--V 1.274689 2.475554 69 (T2)--V 1.274689 2.475554 70 (T2)--V 1.274689 2.475554 71 (T1)--V 1.302715 2.559746 72 (T1)--V 1.302715 2.559746 73 (T1)--V 1.302715 2.559746 74 (A1)--V 1.587956 3.270838 75 (T2)--V 1.618529 3.117651 76 (T2)--V 1.618529 3.117651 77 (T2)--V 1.618529 3.117651 78 (E)--V 1.638793 2.948231 79 (E)--V 1.638793 2.948231 80 (T2)--V 1.692391 3.373036 81 (T2)--V 1.692391 3.373036 82 (T2)--V 1.692391 3.373036 83 (T1)--V 1.822428 2.892324 84 (T1)--V 1.822428 2.892324 85 (T1)--V 1.822428 2.892324 86 (A2)--V 1.836700 2.834340 87 (T2)--V 1.868630 3.234441 88 (T2)--V 1.868630 3.234441 89 (T2)--V 1.868630 3.234441 90 (A1)--V 1.905852 3.697637 91 (T1)--V 1.913419 3.203186 92 (T1)--V 1.913419 3.203186 93 (T1)--V 1.913419 3.203186 94 (E)--V 1.923777 3.138823 95 (E)--V 1.923777 3.138823 96 (T2)--V 2.105052 3.465543 97 (T2)--V 2.105052 3.465543 98 (T2)--V 2.105052 3.465543 99 (T1)--V 2.218031 3.346943 100 (T1)--V 2.218031 3.346943 101 (T1)--V 2.218031 3.346943 102 (E)--V 2.406924 3.679527 103 (E)--V 2.406924 3.679527 104 (T2)--V 2.441438 3.629422 105 (T2)--V 2.441438 3.629422 106 (T2)--V 2.441438 3.629422 107 (A1)--V 2.472719 3.569020 108 (T2)--V 2.478683 3.767952 109 (T2)--V 2.478683 3.767952 110 (T2)--V 2.478683 3.767952 111 (T1)--V 2.664225 3.788604 112 (T1)--V 2.664225 3.788604 113 (T1)--V 2.664225 3.788604 114 (E)--V 2.712544 4.020215 115 (E)--V 2.712544 4.020215 116 (T2)--V 2.752713 4.201524 117 (T2)--V 2.752713 4.201524 118 (T2)--V 2.752713 4.201524 119 (A1)--V 2.959817 4.909900 120 (T2)--V 3.037604 4.951233 121 (T2)--V 3.037604 4.951233 122 (T2)--V 3.037604 4.951233 123 (T1)--V 3.205422 5.056785 124 (T1)--V 3.205422 5.056785 125 (T1)--V 3.205422 5.056785 126 (T2)--V 3.233259 5.099108 127 (T2)--V 3.233259 5.099108 128 (T2)--V 3.233259 5.099108 129 (E)--V 3.324651 5.147401 130 (E)--V 3.324651 5.147401 131 (A1)--V 3.962818 10.540612 132 (A1)--V 4.311094 10.095179 133 (T2)--V 4.331698 10.115248 134 (T2)--V 4.331698 10.115248 135 (T2)--V 4.331698 10.115248 Total kinetic energy from orbitals= 2.120104411904D+02 Exact polarizability: 47.621 0.000 47.621 0.000 0.000 47.621 Approx polarizability: 63.541 0.000 63.541 0.000 0.000 63.541 ******************************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]+ FREQ Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11518 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10821 4 C 1 S Ryd( 4S) 0.00001 4.13164 5 C 1 px Val( 2p) 1.11811 -0.28834 6 C 1 px Ryd( 3p) 0.00313 0.48242 7 C 1 py Val( 2p) 1.11811 -0.28834 8 C 1 py Ryd( 3p) 0.00313 0.48242 9 C 1 pz Val( 2p) 1.11811 -0.28834 10 C 1 pz Ryd( 3p) 0.00313 0.48242 11 C 1 dxy Ryd( 3d) 0.00114 2.26505 12 C 1 dxz Ryd( 3d) 0.00114 2.26505 13 C 1 dyz Ryd( 3d) 0.00114 2.26505 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85416 15 C 1 dz2 Ryd( 3d) 0.00017 1.85416 16 H 2 S Val( 1S) 0.72991 -0.09186 17 H 2 S Ryd( 2S) 0.00050 0.47449 18 H 2 px Ryd( 2p) 0.00012 2.35329 19 H 2 py Ryd( 2p) 0.00019 2.37473 20 H 2 pz Ryd( 2p) 0.00019 2.37473 21 H 3 S Val( 1S) 0.72991 -0.09186 22 H 3 S Ryd( 2S) 0.00050 0.47449 23 H 3 px Ryd( 2p) 0.00019 2.37473 24 H 3 py Ryd( 2p) 0.00012 2.35329 25 H 3 pz Ryd( 2p) 0.00019 2.37473 26 H 4 S Val( 1S) 0.72991 -0.09186 27 H 4 S Ryd( 2S) 0.00050 0.47449 28 H 4 px Ryd( 2p) 0.00019 2.37473 29 H 4 py Ryd( 2p) 0.00019 2.37473 30 H 4 pz Ryd( 2p) 0.00012 2.35329 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11518 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10821 34 C 5 S Ryd( 4S) 0.00001 4.13164 35 C 5 px Val( 2p) 1.11811 -0.28834 36 C 5 px Ryd( 3p) 0.00313 0.48242 37 C 5 py Val( 2p) 1.11811 -0.28834 38 C 5 py Ryd( 3p) 0.00313 0.48242 39 C 5 pz Val( 2p) 1.11811 -0.28834 40 C 5 pz Ryd( 3p) 0.00313 0.48242 41 C 5 dxy Ryd( 3d) 0.00114 2.26505 42 C 5 dxz Ryd( 3d) 0.00114 2.26505 43 C 5 dyz Ryd( 3d) 0.00114 2.26505 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85416 45 C 5 dz2 Ryd( 3d) 0.00017 1.85416 46 H 6 S Val( 1S) 0.72991 -0.09186 47 H 6 S Ryd( 2S) 0.00050 0.47449 48 H 6 px Ryd( 2p) 0.00019 2.37473 49 H 6 py Ryd( 2p) 0.00012 2.35329 50 H 6 pz Ryd( 2p) 0.00019 2.37473 51 H 7 S Val( 1S) 0.72991 -0.09186 52 H 7 S Ryd( 2S) 0.00050 0.47449 53 H 7 px Ryd( 2p) 0.00019 2.37473 54 H 7 py Ryd( 2p) 0.00019 2.37473 55 H 7 pz Ryd( 2p) 0.00012 2.35329 56 H 8 S Val( 1S) 0.72991 -0.09186 57 H 8 S Ryd( 2S) 0.00050 0.47449 58 H 8 px Ryd( 2p) 0.00012 2.35329 59 H 8 py Ryd( 2p) 0.00019 2.37473 60 H 8 pz Ryd( 2p) 0.00019 2.37473 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11518 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10821 64 C 9 S Ryd( 4S) 0.00001 4.13164 65 C 9 px Val( 2p) 1.11811 -0.28834 66 C 9 px Ryd( 3p) 0.00313 0.48242 67 C 9 py Val( 2p) 1.11811 -0.28834 68 C 9 py Ryd( 3p) 0.00313 0.48242 69 C 9 pz Val( 2p) 1.11811 -0.28834 70 C 9 pz Ryd( 3p) 0.00313 0.48242 71 C 9 dxy Ryd( 3d) 0.00114 2.26505 72 C 9 dxz Ryd( 3d) 0.00114 2.26505 73 C 9 dyz Ryd( 3d) 0.00114 2.26505 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85416 75 C 9 dz2 Ryd( 3d) 0.00017 1.85416 76 H 10 S Val( 1S) 0.72991 -0.09186 77 H 10 S Ryd( 2S) 0.00050 0.47449 78 H 10 px Ryd( 2p) 0.00012 2.35329 79 H 10 py Ryd( 2p) 0.00019 2.37473 80 H 10 pz Ryd( 2p) 0.00019 2.37473 81 H 11 S Val( 1S) 0.72991 -0.09186 82 H 11 S Ryd( 2S) 0.00050 0.47449 83 H 11 px Ryd( 2p) 0.00019 2.37473 84 H 11 py Ryd( 2p) 0.00012 2.35329 85 H 11 pz Ryd( 2p) 0.00019 2.37473 86 H 12 S Val( 1S) 0.72991 -0.09186 87 H 12 S Ryd( 2S) 0.00050 0.47449 88 H 12 px Ryd( 2p) 0.00019 2.37473 89 H 12 py Ryd( 2p) 0.00019 2.37473 90 H 12 pz Ryd( 2p) 0.00012 2.35329 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11518 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10821 94 C 13 S Ryd( 4S) 0.00001 4.13164 95 C 13 px Val( 2p) 1.11811 -0.28834 96 C 13 px Ryd( 3p) 0.00313 0.48242 97 C 13 py Val( 2p) 1.11811 -0.28834 98 C 13 py Ryd( 3p) 0.00313 0.48242 99 C 13 pz Val( 2p) 1.11811 -0.28834 100 C 13 pz Ryd( 3p) 0.00313 0.48242 101 C 13 dxy Ryd( 3d) 0.00114 2.26505 102 C 13 dxz Ryd( 3d) 0.00114 2.26505 103 C 13 dyz Ryd( 3d) 0.00114 2.26505 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85416 105 C 13 dz2 Ryd( 3d) 0.00017 1.85416 106 H 14 S Val( 1S) 0.72991 -0.09186 107 H 14 S Ryd( 2S) 0.00050 0.47449 108 H 14 px Ryd( 2p) 0.00012 2.35329 109 H 14 py Ryd( 2p) 0.00019 2.37473 110 H 14 pz Ryd( 2p) 0.00019 2.37473 111 H 15 S Val( 1S) 0.72991 -0.09186 112 H 15 S Ryd( 2S) 0.00050 0.47449 113 H 15 px Ryd( 2p) 0.00019 2.37473 114 H 15 py Ryd( 2p) 0.00012 2.35329 115 H 15 pz Ryd( 2p) 0.00019 2.37473 116 H 16 S Val( 1S) 0.72991 -0.09186 117 H 16 S Ryd( 2S) 0.00050 0.47449 118 H 16 px Ryd( 2p) 0.00019 2.37473 119 H 16 py Ryd( 2p) 0.00019 2.37473 120 H 16 pz Ryd( 2p) 0.00012 2.35329 121 N 17 S Cor( 1S) 1.99950 -14.47985 122 N 17 S Val( 2S) 1.25396 -0.81919 123 N 17 S Ryd( 3S) 0.00062 1.57246 124 N 17 S Ryd( 4S) 0.00000 3.84387 125 N 17 px Val( 2p) 1.34528 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77528 127 N 17 py Val( 2p) 1.34528 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77528 129 N 17 pz Val( 2p) 1.34528 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77528 131 N 17 dxy Ryd( 3d) 0.00106 2.14100 132 N 17 dxz Ryd( 3d) 0.00106 2.14100 133 N 17 dyz Ryd( 3d) 0.00106 2.14100 134 N 17 dx2y2 Ryd( 3d) 0.00069 1.71261 135 N 17 dz2 Ryd( 3d) 0.00069 1.71261 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48346 1.99947 4.46951 0.01449 6.48346 H 2 0.26909 0.00000 0.72991 0.00100 0.73091 H 3 0.26909 0.00000 0.72991 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 C 5 -0.48346 1.99947 4.46951 0.01449 6.48346 H 6 0.26909 0.00000 0.72991 0.00100 0.73091 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 C 9 -0.48346 1.99947 4.46951 0.01449 6.48346 H 10 0.26909 0.00000 0.72991 0.00100 0.73091 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 C 13 -0.48346 1.99947 4.46951 0.01449 6.48346 H 14 0.26909 0.00000 0.72991 0.00100 0.73091 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26909 0.00000 0.72991 0.00100 0.73091 N 17 -0.29519 1.99950 5.28978 0.00590 7.29519 ======================================================================= * Total * 1.00000 9.99736 31.92676 0.07588 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92676 ( 99.7711% of 32) Natural Minimal Basis 41.92412 ( 99.8193% of 42) Natural Rydberg Basis 0.07588 ( 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 41.82975 0.17025 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83240 ( 99.476% of 32) ================== ============================ Total Lewis 41.82975 ( 99.595% of 42) ----------------------------------------------------- Valence non-Lewis 0.12706 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17025 ( 0.405% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 2. (1.99119) 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 -0.5152 0.0245 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 3. (1.99119) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0245 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (1.98454) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 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. (1.99119) 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 0.0245 -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. (1.99119) 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 -0.0245 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99119) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 0.4844 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. (1.98454) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 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. (1.99119) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 0.4844 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. (1.99119) 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 -0.0245 -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. (1.99119) 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 -0.0245 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98454) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 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. (1.99119) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 14. (1.99119) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0245 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (1.99119) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0245 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.98454) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 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 0.1723 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0253 0.3508 -0.0253 0.3508 -0.0253 0.3508 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 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 -0.0199 0.0295 0.0295 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 0.0295 -0.0199 0.0295 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 0.0295 0.0295 -0.0199 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 0.1723 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 0.0253 -0.3508 0.0253 -0.3508 -0.0253 0.3508 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 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 -0.0295 0.0199 0.0295 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 -0.0295 -0.0295 -0.0199 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 0.0199 -0.0295 0.0295 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 0.1723 0.1755 -0.1956 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0253 0.3508 0.0253 -0.3508 0.0253 -0.3508 -0.0759 -0.0759 0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 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%)d50.49( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 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 -0.0199 -0.0295 -0.0295 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 0.0295 0.0199 -0.0295 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 0.0295 -0.0295 0.0199 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 0.1723 0.1755 0.1956 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 0.0253 -0.3508 -0.0253 0.3508 0.0253 -0.3508 -0.0759 0.0759 -0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 -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%)d50.49( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 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 0.0199 0.0295 -0.0295 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 -0.0295 -0.0199 -0.0295 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 -0.0295 0.0295 0.0199 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. (0.00069) 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. (0.00069) 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( 5.85%)d16.11( 94.15%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9703 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.85%)d16.11( 94.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.9703 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.85%)d16.11( 94.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.0000 0.0000 0.0000 0.9703 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.2409 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2409 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.0000 0.0000 0.0000 0.2409 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0245 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0245 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.01802) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0245 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. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0245 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 -0.4844 -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. (0.01802) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 -0.4844 -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. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0245 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. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0245 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01802) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0245 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0245 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.01802) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 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 1.99119 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71140 135(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98454 -0.90676 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71140 131(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71140 135(v) 8. BD ( 1) C 5 - N 17 1.98454 -0.90676 23(v),122(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71140 123(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71140 127(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98454 -0.90676 89(v),120(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99119 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98454 -0.90676 67(v),121(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47999 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69097 23. RY*( 2) C 1 0.00304 0.69097 24. RY*( 3) C 1 0.00145 0.91409 25. RY*( 4) C 1 0.00027 0.83240 26. RY*( 5) C 1 0.00001 2.16134 27. RY*( 6) C 1 0.00001 2.16125 28. RY*( 7) C 1 0.00001 2.15997 29. RY*( 8) C 1 0.00001 1.83142 30. RY*( 9) C 1 0.00001 1.83141 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46978 33. RY*( 2) H 2 0.00006 2.17034 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77226 36. RY*( 1) H 3 0.00050 0.46978 37. RY*( 2) H 3 0.00006 2.17034 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77226 40. RY*( 1) H 4 0.00050 0.46978 41. RY*( 2) H 4 0.00006 2.17034 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77226 44. RY*( 1) C 5 0.00304 0.69097 45. RY*( 2) C 5 0.00304 0.69097 46. RY*( 3) C 5 0.00145 0.91409 47. RY*( 4) C 5 0.00027 0.83240 48. RY*( 5) C 5 0.00001 2.16134 49. RY*( 6) C 5 0.00001 2.16125 50. RY*( 7) C 5 0.00001 2.15997 51. RY*( 8) C 5 0.00001 1.83142 52. RY*( 9) C 5 0.00001 1.83141 53. RY*( 10) C 5 0.00000 3.88481 54. RY*( 1) H 6 0.00050 0.46978 55. RY*( 2) H 6 0.00006 2.17034 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77226 58. RY*( 1) H 7 0.00050 0.46978 59. RY*( 2) H 7 0.00006 2.17034 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77226 62. RY*( 1) H 8 0.00050 0.46978 63. RY*( 2) H 8 0.00006 2.17034 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77226 66. RY*( 1) C 9 0.00304 0.69097 67. RY*( 2) C 9 0.00304 0.69097 68. RY*( 3) C 9 0.00145 0.91409 69. RY*( 4) C 9 0.00027 0.83240 70. RY*( 5) C 9 0.00001 2.16134 71. RY*( 6) C 9 0.00001 2.16125 72. RY*( 7) C 9 0.00001 2.15997 73. RY*( 8) C 9 0.00001 1.83142 74. RY*( 9) C 9 0.00001 1.83141 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46978 77. RY*( 2) H 10 0.00006 2.17034 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77226 80. RY*( 1) H 11 0.00050 0.46978 81. RY*( 2) H 11 0.00006 2.17034 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77226 84. RY*( 1) H 12 0.00050 0.46978 85. RY*( 2) H 12 0.00006 2.17034 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77226 88. RY*( 1) C 13 0.00304 0.69097 89. RY*( 2) C 13 0.00304 0.69097 90. RY*( 3) C 13 0.00145 0.91409 91. RY*( 4) C 13 0.00027 0.83240 92. RY*( 5) C 13 0.00001 2.16134 93. RY*( 6) C 13 0.00001 2.16125 94. RY*( 7) C 13 0.00001 2.15997 95. RY*( 8) C 13 0.00001 1.83142 96. RY*( 9) C 13 0.00001 1.83141 97. RY*( 10) C 13 0.00000 3.88481 98. RY*( 1) H 14 0.00050 0.46978 99. RY*( 2) H 14 0.00006 2.17034 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77226 102. RY*( 1) H 15 0.00050 0.46978 103. RY*( 2) H 15 0.00006 2.17034 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77226 106. RY*( 1) H 16 0.00050 0.46978 107. RY*( 2) H 16 0.00006 2.17034 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77226 110. RY*( 1) N 17 0.00069 1.71261 111. RY*( 2) N 17 0.00069 1.71261 112. RY*( 3) N 17 0.00062 1.57216 113. RY*( 4) N 17 0.00058 2.12320 114. RY*( 5) N 17 0.00058 2.12320 115. RY*( 6) N 17 0.00058 2.12320 116. RY*( 7) N 17 0.00022 0.79081 117. RY*( 8) N 17 0.00022 0.79081 118. RY*( 9) N 17 0.00022 0.79081 119. RY*( 10) N 17 0.00000 3.84388 120. BD*( 1) C 1 - H 2 0.00458 0.27791 121. BD*( 1) C 1 - H 3 0.00458 0.27791 122. BD*( 1) C 1 - H 4 0.00458 0.27791 123. BD*( 1) C 1 - N 17 0.01802 0.06137 124. BD*( 1) C 5 - H 6 0.00458 0.27791 125. BD*( 1) C 5 - H 7 0.00458 0.27791 126. BD*( 1) C 5 - H 8 0.00458 0.27791 127. BD*( 1) C 5 - N 17 0.01802 0.06137 128. BD*( 1) C 9 - H 10 0.00458 0.27791 129. BD*( 1) C 9 - H 11 0.00458 0.27791 130. BD*( 1) C 9 - H 12 0.00458 0.27791 131. BD*( 1) C 9 - N 17 0.01802 0.06137 132. BD*( 1) C 13 - H 14 0.00458 0.27791 133. BD*( 1) C 13 - H 15 0.00458 0.27791 134. BD*( 1) C 13 - H 16 0.00458 0.27791 135. BD*( 1) C 13 - N 17 0.01802 0.06137 ------------------------------- Total Lewis 41.82975 ( 99.5946%) Valence non-Lewis 0.12706 ( 0.3025%) Rydberg non-Lewis 0.04320 ( 0.1028%) ------------------------------- 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 --- 0.0007 0.0010 0.0013 35.6290 35.6290 35.6290 Low frequencies --- 215.5240 315.1230 315.1230 Diagonal vibrational polarizability: 1.3872952 1.3872952 1.3872952 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 -- 215.5240 315.0555 315.0555 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0276 0.0604 0.0604 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 0.00 0.02 -0.02 0.02 0.00 2 1 0.00 -0.20 0.20 -0.03 -0.21 0.21 -0.03 0.22 -0.21 3 1 0.20 0.00 -0.20 0.18 0.00 -0.18 -0.22 0.03 0.21 4 1 -0.20 0.20 0.00 -0.21 0.21 0.03 0.18 -0.18 0.00 5 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 -0.02 0.00 6 1 -0.20 0.00 -0.20 0.18 0.00 0.18 0.21 -0.03 0.21 7 1 0.20 -0.20 0.00 -0.22 0.21 -0.03 -0.18 0.18 0.00 8 1 0.00 0.20 0.20 -0.03 -0.21 -0.22 0.03 -0.21 -0.21 9 6 0.00 0.00 0.00 0.02 0.00 0.02 0.02 0.02 0.00 10 1 0.00 0.20 -0.20 0.03 -0.21 0.21 0.03 0.22 -0.21 11 1 0.20 0.00 0.20 -0.18 0.00 -0.18 0.22 0.03 0.21 12 1 -0.20 -0.20 0.00 0.21 0.21 0.03 -0.18 -0.18 0.00 13 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 -0.02 0.00 14 1 0.00 -0.20 -0.20 0.03 -0.21 -0.22 -0.03 -0.21 -0.21 15 1 -0.20 0.00 0.20 -0.18 0.00 0.18 -0.21 -0.03 0.21 16 1 0.20 0.20 0.00 0.22 0.21 -0.03 0.18 0.18 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 315.0555 363.3126 363.3126 Red. masses -- 1.0333 2.3575 2.3575 Frc consts -- 0.0604 0.1833 0.1833 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.21 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.21 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 10 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 11 1 -0.21 0.03 -0.21 -0.09 0.26 -0.08 0.14 0.15 0.15 12 1 0.21 0.22 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 13 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 14 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 15 1 -0.21 0.03 0.22 0.09 -0.26 -0.08 -0.14 -0.15 0.15 16 1 0.21 0.22 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.5446 457.5446 457.5446 Red. masses -- 2.3730 2.3730 2.3730 Frc consts -- 0.2927 0.2927 0.2927 IR Inten -- 0.2620 0.2620 0.2620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 0.05 0.13 -0.01 0.08 -0.01 -0.12 -0.12 2 1 -0.16 -0.21 0.08 0.27 0.02 0.19 0.17 -0.03 -0.03 3 1 -0.20 -0.23 0.05 0.06 -0.20 -0.04 0.00 -0.19 -0.21 4 1 0.04 0.00 0.28 0.21 -0.06 0.11 0.00 -0.20 -0.20 5 6 0.13 0.11 -0.02 0.08 -0.06 -0.09 0.02 -0.09 0.13 6 1 0.20 0.15 0.01 -0.04 -0.29 0.02 0.05 -0.14 0.21 7 1 0.06 0.02 0.15 0.21 -0.06 -0.21 0.00 -0.20 0.25 8 1 0.23 0.20 -0.03 0.18 -0.08 -0.21 0.21 0.02 0.04 9 6 0.08 -0.12 0.04 -0.13 0.02 0.12 0.05 0.10 0.09 10 1 0.13 -0.21 0.08 -0.20 0.02 0.20 0.27 -0.01 -0.02 11 1 0.20 -0.26 0.01 -0.05 -0.13 0.04 0.05 0.21 0.21 12 1 -0.05 -0.03 0.25 -0.20 0.01 0.17 0.06 0.21 0.19 13 6 -0.13 0.09 0.00 -0.08 -0.03 -0.13 0.02 0.12 -0.09 14 1 -0.26 0.20 -0.02 -0.11 -0.07 -0.21 0.22 0.04 0.03 15 1 -0.21 0.12 0.04 0.05 -0.23 -0.05 0.00 0.25 -0.20 16 1 -0.06 -0.02 0.18 -0.20 0.01 -0.28 0.06 0.21 -0.14 17 7 0.01 0.04 -0.14 -0.02 0.14 0.03 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.3953 942.6152 942.6152 Red. masses -- 4.0389 2.6887 2.6887 Frc consts -- 1.2869 1.4075 1.4075 IR Inten -- 0.0000 21.4448 21.4448 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.12 0.15 0.13 -0.02 0.02 -0.06 2 1 0.13 0.15 0.15 0.13 0.13 0.15 0.00 -0.09 0.08 3 1 0.15 0.13 0.15 0.06 -0.01 0.04 -0.24 -0.27 -0.16 4 1 0.15 0.15 0.13 0.12 0.07 0.06 0.21 0.11 0.24 5 6 -0.15 -0.15 0.15 0.01 0.03 -0.09 -0.14 -0.10 0.11 6 1 -0.15 -0.13 0.15 0.16 0.09 0.00 -0.13 -0.17 0.20 7 1 -0.15 -0.15 0.13 -0.13 -0.18 0.25 -0.07 -0.16 0.10 8 1 -0.13 -0.15 0.15 0.22 0.23 -0.12 0.10 0.01 -0.04 9 6 0.15 -0.15 -0.15 -0.06 0.00 -0.02 0.02 0.03 -0.05 10 1 0.13 -0.15 -0.15 0.29 -0.21 -0.18 -0.03 -0.07 0.10 11 1 0.15 -0.13 -0.15 -0.01 0.12 0.17 0.23 -0.28 -0.17 12 1 0.15 -0.15 -0.13 -0.07 0.20 0.19 -0.21 0.10 0.23 13 6 -0.15 0.15 -0.15 0.05 -0.12 0.06 0.14 -0.09 0.10 14 1 -0.13 0.15 -0.15 0.19 -0.11 0.22 -0.13 0.04 -0.06 15 1 -0.15 0.13 -0.15 -0.11 0.22 -0.13 0.13 -0.18 0.21 16 1 -0.15 0.15 -0.13 0.18 -0.05 0.12 0.06 -0.17 0.10 17 7 0.00 0.00 0.00 -0.18 -0.09 -0.13 0.01 0.19 -0.14 13 14 15 T2 T1 T1 Frequencies -- 942.6152 1079.9050 1079.9050 Red. masses -- 2.6887 1.1939 1.1939 Frc consts -- 1.4075 0.8203 0.8203 IR Inten -- 21.4448 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.00 0.01 -0.04 0.03 -0.06 0.03 0.04 2 1 -0.28 -0.19 -0.17 -0.04 0.05 -0.11 0.32 0.24 0.22 3 1 0.03 0.14 0.19 0.15 0.18 0.11 0.02 -0.14 -0.22 4 1 0.07 0.21 0.18 -0.15 -0.05 -0.14 -0.02 -0.24 -0.18 5 6 -0.04 -0.11 0.04 -0.06 0.04 -0.03 -0.01 -0.03 -0.04 6 1 0.14 0.24 -0.15 -0.02 -0.18 0.24 0.15 0.14 -0.05 7 1 -0.19 -0.05 0.14 0.02 -0.22 0.14 -0.15 -0.11 0.18 8 1 -0.18 -0.08 0.21 0.32 0.22 -0.24 0.04 0.11 0.05 9 6 -0.13 0.14 0.14 -0.01 -0.04 0.03 0.06 0.03 0.04 10 1 -0.10 0.12 0.13 0.04 0.05 -0.11 -0.32 0.24 0.22 11 1 -0.08 0.03 0.07 -0.15 0.18 0.11 -0.02 -0.14 -0.22 12 1 -0.11 0.09 0.06 0.15 -0.05 -0.14 0.02 -0.24 -0.18 13 6 -0.02 0.03 -0.09 0.06 0.04 -0.03 0.01 -0.03 -0.04 14 1 -0.20 0.22 -0.09 -0.32 0.22 -0.24 -0.04 0.10 0.05 15 1 -0.18 0.13 -0.03 0.02 -0.18 0.24 -0.15 0.14 -0.05 16 1 0.15 -0.17 0.26 -0.02 -0.22 0.14 0.15 -0.11 0.18 17 7 0.16 -0.11 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1079.9050 1187.3858 1187.3858 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8203 1.0815 1.0815 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.07 0.03 0.03 0.00 0.06 -0.06 2 1 0.00 0.11 -0.11 0.25 0.19 0.20 0.00 -0.11 0.11 3 1 0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 -0.21 -0.11 4 1 -0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 0.11 0.21 5 6 0.00 -0.05 -0.05 0.07 -0.03 0.03 0.00 -0.06 -0.06 6 1 0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 0.21 -0.11 7 1 -0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 -0.11 0.21 8 1 0.00 0.11 0.11 -0.25 -0.19 0.20 0.00 0.11 0.11 9 6 0.00 0.05 -0.05 -0.07 -0.03 -0.03 0.00 -0.06 0.06 10 1 0.00 -0.11 0.11 0.25 -0.19 -0.20 0.00 0.11 -0.11 11 1 0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 0.21 0.11 12 1 -0.22 0.11 0.23 0.00 0.19 0.12 0.23 -0.11 -0.21 13 6 0.00 0.05 0.05 0.07 0.03 -0.03 0.00 0.06 0.06 14 1 0.00 -0.11 -0.11 -0.25 0.19 -0.20 0.00 -0.11 -0.11 15 1 0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 -0.21 0.11 16 1 -0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 0.11 -0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.2973 1305.2973 1305.2973 Red. masses -- 2.0706 2.0706 2.0706 Frc consts -- 2.0786 2.0786 2.0786 IR Inten -- 1.0621 1.0621 1.0621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.08 0.09 -0.05 -0.04 0.04 0.04 0.04 2 1 0.00 -0.20 0.20 -0.23 -0.21 -0.21 -0.07 -0.01 -0.02 3 1 -0.28 -0.21 -0.08 -0.07 0.12 0.28 -0.01 -0.05 0.00 4 1 0.28 0.08 0.20 -0.07 0.28 0.12 -0.02 -0.01 -0.06 5 6 -0.02 0.06 -0.06 0.08 -0.06 -0.04 0.06 0.05 0.07 6 1 0.03 -0.12 0.17 0.12 0.17 -0.22 -0.27 -0.12 -0.07 7 1 0.04 -0.17 0.11 -0.22 0.13 0.07 0.18 0.20 -0.20 8 1 0.08 0.10 -0.11 -0.18 -0.02 0.26 -0.14 -0.27 -0.05 9 6 0.00 0.08 -0.08 0.07 -0.03 -0.02 0.07 0.05 0.06 10 1 -0.01 -0.20 0.21 -0.13 0.08 0.07 -0.21 0.20 0.19 11 1 0.28 -0.21 -0.08 -0.04 0.02 -0.07 -0.07 -0.13 -0.27 12 1 -0.28 0.07 0.20 -0.03 -0.07 0.02 -0.06 -0.27 -0.14 13 6 0.02 0.06 -0.06 0.08 -0.04 -0.06 0.06 0.07 0.05 14 1 -0.09 0.11 -0.12 -0.18 0.26 -0.02 -0.13 -0.06 -0.27 15 1 -0.03 -0.12 0.18 -0.22 0.07 0.13 0.19 -0.20 0.19 16 1 -0.04 -0.17 0.11 0.12 -0.22 0.17 -0.26 -0.07 -0.13 17 7 0.00 -0.16 0.16 -0.18 0.10 0.09 -0.13 -0.12 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.7085 1455.7085 1455.7085 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4263 1.4263 1.4263 IR Inten -- 5.8872 5.8872 5.8872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.04 0.04 -0.02 -0.03 -0.03 2 1 -0.02 0.01 -0.03 -0.35 -0.17 -0.17 0.22 0.10 0.10 3 1 0.01 -0.01 -0.01 -0.17 -0.34 -0.15 0.10 0.24 0.13 4 1 -0.03 -0.01 -0.03 -0.17 -0.15 -0.34 0.10 0.13 0.24 5 6 0.04 0.04 -0.04 0.00 -0.01 0.00 -0.02 -0.03 0.03 6 1 -0.16 -0.33 0.15 0.02 0.02 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.01 0.00 0.00 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.17 0.01 0.03 0.01 0.23 0.10 -0.10 9 6 0.00 0.00 0.01 -0.04 0.04 0.04 -0.03 0.03 0.03 10 1 0.02 0.01 -0.03 0.34 -0.16 -0.16 0.24 -0.11 -0.11 11 1 -0.01 -0.01 -0.01 0.16 -0.33 -0.14 0.11 -0.25 -0.13 12 1 0.03 -0.01 -0.03 0.16 -0.14 -0.33 0.11 -0.13 -0.25 13 6 -0.04 0.04 -0.04 0.00 -0.01 0.00 -0.02 0.03 -0.03 14 1 0.34 -0.16 0.17 -0.02 0.03 0.01 0.23 -0.10 0.10 15 1 0.16 -0.33 0.15 -0.03 0.03 -0.01 0.10 -0.24 0.13 16 1 0.17 -0.15 0.33 0.01 0.01 -0.01 0.10 -0.13 0.24 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7679 1489.7679 1489.7679 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 0.02 0.00 -0.02 0.00 0.02 2 1 0.00 -0.25 0.25 -0.17 -0.17 0.04 -0.12 0.10 -0.20 3 1 -0.07 0.14 0.19 0.23 0.14 -0.11 0.22 -0.02 -0.24 4 1 0.07 -0.19 -0.14 0.28 -0.26 0.02 0.14 -0.02 0.14 5 6 0.00 0.02 0.02 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 -0.07 0.14 -0.19 -0.14 -0.14 -0.03 0.28 0.02 0.26 7 1 0.07 -0.19 0.14 -0.22 0.24 -0.02 0.23 -0.11 -0.14 8 1 0.00 -0.26 -0.25 0.12 0.19 0.10 -0.17 0.04 0.17 9 6 0.00 -0.02 0.02 0.02 0.02 0.00 0.02 0.00 0.02 10 1 0.00 0.26 -0.26 0.17 -0.17 0.03 0.12 0.10 -0.19 11 1 -0.07 -0.14 -0.19 -0.23 0.14 -0.11 -0.22 -0.02 -0.24 12 1 0.07 0.19 0.14 -0.28 -0.26 0.02 -0.14 -0.03 0.14 13 6 0.00 -0.02 -0.02 -0.02 -0.02 0.00 0.02 0.00 -0.02 14 1 0.00 0.25 0.25 -0.12 0.20 0.10 0.17 0.03 0.17 15 1 -0.07 -0.14 0.19 0.14 -0.14 -0.02 -0.28 0.02 0.26 16 1 0.07 0.18 -0.14 0.22 0.24 -0.02 -0.23 -0.11 -0.14 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 -- 1504.0933 1504.0933 1509.2353 Red. masses -- 1.0343 1.0343 1.1745 Frc consts -- 1.3786 1.3786 1.5762 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.02 0.01 0.01 0.04 0.04 0.04 2 1 0.00 0.25 -0.25 -0.17 -0.08 -0.08 -0.24 -0.11 -0.11 3 1 0.06 -0.15 -0.19 0.26 0.09 -0.18 -0.11 -0.24 -0.11 4 1 -0.06 0.19 0.15 0.26 -0.18 0.09 -0.11 -0.11 -0.24 5 6 0.00 0.02 0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 6 1 -0.06 0.15 -0.19 -0.26 -0.09 -0.18 0.11 0.24 -0.11 7 1 0.06 -0.19 0.15 -0.26 0.18 0.09 0.11 0.11 -0.24 8 1 0.00 -0.25 -0.25 0.17 0.08 -0.08 0.24 0.11 -0.11 9 6 0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 10 1 0.00 -0.25 0.25 -0.17 0.08 0.08 -0.24 0.11 0.11 11 1 0.06 0.15 0.19 0.26 -0.09 0.18 -0.11 0.24 0.11 12 1 -0.06 -0.19 -0.15 0.26 0.18 -0.09 -0.11 0.11 0.24 13 6 0.00 -0.02 -0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 14 1 0.00 0.25 0.25 0.17 -0.08 0.08 0.24 -0.11 0.11 15 1 -0.06 -0.15 0.19 -0.26 0.09 0.18 0.11 -0.24 0.11 16 1 0.06 0.19 -0.15 -0.26 -0.18 -0.09 0.11 -0.11 0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.5368 1534.5368 1534.5368 Red. masses -- 1.0577 1.0577 1.0577 Frc consts -- 1.4675 1.4675 1.4675 IR Inten -- 53.1579 53.1579 53.1579 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 2 1 0.23 0.11 0.11 0.00 -0.30 0.29 0.01 0.01 0.01 3 1 -0.31 -0.11 0.20 -0.05 0.20 0.24 0.00 0.00 0.01 4 1 -0.31 0.20 -0.12 0.06 -0.24 -0.20 0.00 0.01 0.00 5 6 0.01 -0.02 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.02 6 1 -0.18 -0.19 0.00 0.18 0.06 0.12 0.19 -0.11 0.29 7 1 -0.24 0.27 -0.03 0.18 -0.12 -0.06 0.10 0.11 -0.22 8 1 0.15 0.23 0.10 -0.14 -0.07 0.07 -0.10 0.20 0.29 9 6 0.00 0.01 0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.08 -0.03 -0.03 0.00 -0.29 0.30 -0.22 0.10 0.10 11 1 -0.11 0.05 -0.07 0.06 0.20 0.24 0.29 -0.11 0.19 12 1 -0.11 -0.07 0.04 -0.05 -0.24 -0.20 0.29 0.19 -0.10 13 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 14 1 0.15 0.09 0.24 0.13 -0.06 0.07 -0.10 0.29 0.20 15 1 -0.24 -0.03 0.27 -0.17 0.06 0.12 0.10 -0.22 0.11 16 1 -0.18 0.00 -0.19 -0.17 -0.12 -0.06 0.19 0.29 -0.11 17 7 0.04 -0.02 -0.02 0.00 0.04 -0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3088.7496 3088.7496 3088.7496 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7901 5.7901 5.7901 IR Inten -- 1.0652 1.0652 1.0652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 2 1 0.05 -0.05 -0.05 -0.23 0.22 0.22 -0.18 0.17 0.17 3 1 -0.05 0.05 -0.05 0.22 -0.23 0.22 0.17 -0.18 0.17 4 1 -0.04 -0.04 0.05 0.22 0.22 -0.24 0.17 0.17 -0.18 5 6 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 6 1 -0.22 0.24 0.22 -0.05 0.06 0.05 0.17 -0.18 -0.17 7 1 -0.22 -0.22 -0.23 -0.06 -0.06 -0.06 0.17 0.17 0.18 8 1 0.23 -0.22 0.22 0.06 -0.05 0.05 -0.18 0.17 -0.17 9 6 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.01 0.01 0.01 10 1 -0.06 -0.06 -0.06 0.24 0.23 0.23 -0.17 -0.16 -0.16 11 1 0.06 0.06 -0.06 -0.23 -0.24 0.23 0.15 0.16 -0.15 12 1 0.05 -0.05 0.06 -0.23 0.23 -0.24 0.15 -0.15 0.16 13 6 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.24 -0.23 0.23 -0.05 -0.05 0.05 -0.17 -0.16 0.16 15 1 0.23 0.25 0.23 0.04 0.05 0.04 0.16 0.17 0.16 16 1 0.23 -0.23 -0.24 0.05 -0.05 -0.05 0.16 -0.16 -0.17 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 -- 3095.9061 3190.6267 3190.6267 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8291 6.6502 6.6502 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 -0.03 0.00 2 1 0.17 -0.16 -0.16 -0.01 0.00 0.01 -0.20 0.19 0.19 3 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 -0.20 0.21 -0.20 4 1 -0.16 -0.16 0.17 0.20 0.19 -0.20 0.02 0.01 -0.01 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.04 0.03 0.00 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 0.20 -0.21 -0.20 7 1 0.16 0.16 0.17 0.20 0.19 0.20 0.01 0.02 0.01 8 1 -0.17 0.16 -0.16 -0.01 0.00 -0.01 0.22 -0.21 0.21 9 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.03 -0.03 0.00 10 1 0.17 0.16 0.16 0.01 0.01 0.00 0.20 0.19 0.19 11 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.20 0.21 -0.20 12 1 -0.16 0.16 -0.17 0.21 -0.20 0.22 -0.02 0.01 -0.01 13 6 -0.01 0.01 -0.01 0.00 0.03 0.03 0.04 0.03 0.00 14 1 -0.17 -0.16 0.16 0.01 0.01 0.00 -0.22 -0.21 0.21 15 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 -0.20 -0.21 -0.20 16 1 0.16 -0.16 -0.17 0.21 -0.20 -0.22 0.00 0.02 0.01 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 -- 3190.6267 3191.4625 3191.4625 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6502 6.6611 6.6611 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.00 -0.03 0.03 0.04 -0.02 -0.02 2 1 -0.22 0.21 0.21 0.00 -0.01 0.01 -0.24 0.23 0.23 3 1 0.00 0.01 -0.01 -0.20 0.21 -0.20 -0.11 0.12 -0.12 4 1 -0.20 -0.21 0.22 0.20 0.20 -0.21 -0.11 -0.12 0.12 5 6 0.03 0.00 0.03 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 0.02 -0.02 -0.01 0.20 -0.21 -0.20 0.11 -0.12 -0.12 7 1 -0.20 -0.21 -0.22 -0.20 -0.20 -0.21 0.11 0.12 0.12 8 1 -0.20 0.19 -0.18 0.00 0.01 0.01 0.24 -0.23 0.23 9 6 -0.04 0.00 -0.03 0.00 0.03 -0.03 0.04 0.02 0.02 10 1 0.22 0.21 0.21 0.00 0.01 -0.01 -0.24 -0.23 -0.23 11 1 0.01 0.02 -0.02 -0.20 -0.21 0.20 -0.11 -0.12 0.12 12 1 0.19 -0.20 0.20 0.20 -0.20 0.21 -0.11 0.12 -0.12 13 6 -0.03 0.00 0.03 0.00 -0.03 -0.03 -0.04 -0.02 0.02 14 1 0.20 0.19 -0.19 0.00 -0.01 -0.01 0.24 0.23 -0.23 15 1 -0.01 -0.01 0.00 0.20 0.21 0.20 0.11 0.12 0.12 16 1 0.19 -0.19 -0.20 -0.20 0.20 0.21 0.11 -0.12 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.5807 3195.5807 3195.5807 Red. masses -- 1.1087 1.1087 1.1087 Frc consts -- 6.6709 6.6709 6.6709 IR Inten -- 0.7812 0.7812 0.7812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.03 0.00 0.03 -0.02 0.05 -0.03 2 1 0.18 -0.17 -0.17 0.20 -0.20 -0.19 0.11 -0.10 -0.11 3 1 0.07 -0.07 0.07 -0.01 0.01 0.00 0.27 -0.29 0.27 4 1 0.11 0.12 -0.12 0.19 0.20 -0.21 -0.17 -0.16 0.18 5 6 -0.04 0.01 -0.03 0.00 0.04 0.04 -0.03 0.03 0.00 6 1 0.04 -0.04 -0.05 0.21 -0.22 -0.21 0.18 -0.20 -0.19 7 1 0.17 0.18 0.18 -0.23 -0.22 -0.24 -0.01 0.00 0.00 8 1 0.21 -0.21 0.20 -0.02 0.03 -0.02 0.20 -0.19 0.20 9 6 -0.04 -0.03 -0.02 0.02 -0.01 0.03 0.00 0.04 -0.04 10 1 0.28 0.26 0.26 -0.10 -0.10 -0.10 -0.02 -0.01 -0.03 11 1 0.15 0.16 -0.16 0.06 0.06 -0.06 -0.23 -0.24 0.23 12 1 0.11 -0.12 0.12 -0.15 0.15 -0.15 0.22 -0.21 0.22 13 6 -0.04 -0.03 0.01 -0.02 0.03 0.05 0.02 0.02 0.01 14 1 0.25 0.23 -0.23 0.12 0.12 -0.11 -0.11 -0.11 0.11 15 1 0.18 0.19 0.19 -0.16 -0.17 -0.15 -0.14 -0.15 -0.14 16 1 0.05 -0.06 -0.06 0.27 -0.27 -0.29 0.05 -0.04 -0.05 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 -- 390.97034 390.97034 390.97034 X 0.00000 0.98535 -0.17056 Y 0.00000 0.17056 0.98535 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22154 0.22154 0.22154 Rotational constants (GHZ): 4.61606 4.61606 4.61606 Zero-point vibrational energy 431940.0 (Joules/Mol) 103.23614 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.09 453.29 453.29 453.29 522.73 (Kelvin) 522.73 658.30 658.30 658.30 1058.07 1356.21 1356.21 1356.21 1553.74 1553.74 1553.74 1708.38 1708.38 1878.03 1878.03 1878.03 2094.44 2094.44 2094.44 2143.44 2143.44 2143.44 2164.05 2164.05 2171.45 2207.85 2207.85 2207.85 4444.02 4444.02 4444.02 4454.31 4590.59 4590.59 4590.59 4591.80 4591.80 4597.72 4597.72 4597.72 Zero-point correction= 0.164517 (Hartree/Particle) Thermal correction to Energy= 0.171004 Thermal correction to Enthalpy= 0.171948 Thermal correction to Gibbs Free Energy= 0.138140 Sum of electronic and zero-point Energies= -214.016810 Sum of electronic and thermal Energies= -214.010323 Sum of electronic and thermal Enthalpies= -214.009379 Sum of electronic and thermal Free Energies= -214.043187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.610 71.155 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.529 18.648 11.674 Vibration 1 0.645 1.817 1.996 Vibration 2 0.702 1.645 1.336 Vibration 3 0.702 1.645 1.336 Vibration 4 0.702 1.645 1.336 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.288400D-63 -63.540004 -146.306267 Total V=0 0.135682D+13 12.132524 27.936168 Vib (Bot) 0.157746D-74 -74.802041 -172.238065 Vib (Bot) 1 0.919487D+00 -0.036454 -0.083939 Vib (Bot) 2 0.598418D+00 -0.222996 -0.513466 Vib (Bot) 3 0.598418D+00 -0.222996 -0.513466 Vib (Bot) 4 0.598418D+00 -0.222996 -0.513466 Vib (Bot) 5 0.503382D+00 -0.298102 -0.686405 Vib (Bot) 6 0.503382D+00 -0.298102 -0.686405 Vib (Bot) 7 0.372495D+00 -0.428880 -0.987532 Vib (Bot) 8 0.372495D+00 -0.428880 -0.987532 Vib (Bot) 9 0.372495D+00 -0.428880 -0.987532 Vib (V=0) 0.742142D+01 0.870487 2.004370 Vib (V=0) 1 0.154664D+01 0.189389 0.436085 Vib (V=0) 2 0.127981D+01 0.107146 0.246712 Vib (V=0) 3 0.127981D+01 0.107146 0.246712 Vib (V=0) 4 0.127981D+01 0.107146 0.246712 Vib (V=0) 5 0.120950D+01 0.082607 0.190209 Vib (V=0) 6 0.120950D+01 0.082607 0.190209 Vib (V=0) 7 0.112350D+01 0.050573 0.116449 Vib (V=0) 8 0.112350D+01 0.050573 0.116449 Vib (V=0) 9 0.112350D+01 0.050573 0.116449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729257D+04 3.862881 8.894612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043159 -0.000043159 -0.000043159 2 1 0.000016805 -0.000007980 -0.000007980 3 1 -0.000007980 0.000016805 -0.000007980 4 1 -0.000007980 -0.000007980 0.000016805 5 6 0.000043159 0.000043159 -0.000043159 6 1 0.000007980 -0.000016805 -0.000007980 7 1 0.000007980 0.000007980 0.000016805 8 1 -0.000016805 0.000007980 -0.000007980 9 6 -0.000043159 0.000043159 0.000043159 10 1 0.000016805 0.000007980 0.000007980 11 1 -0.000007980 -0.000016805 0.000007980 12 1 -0.000007980 0.000007980 -0.000016805 13 6 0.000043159 -0.000043159 0.000043159 14 1 -0.000016805 -0.000007980 0.000007980 15 1 0.000007980 0.000016805 0.000007980 16 1 0.000007980 -0.000007980 -0.000016805 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043159 RMS 0.000023124 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 --- 0.00177 0.00398 0.00398 0.00398 0.01090 Eigenvalues --- 0.01090 0.01728 0.01728 0.01728 0.05310 Eigenvalues --- 0.06412 0.06412 0.06412 0.06912 0.06912 Eigenvalues --- 0.06912 0.07929 0.07929 0.10848 0.10848 Eigenvalues --- 0.10848 0.11250 0.11250 0.11250 0.13276 Eigenvalues --- 0.13276 0.19518 0.19518 0.19518 0.23876 Eigenvalues --- 0.42322 0.42322 0.42322 0.61517 0.66926 Eigenvalues --- 0.66926 0.66926 0.77956 0.77956 0.77956 Eigenvalues --- 0.90670 0.90670 0.90670 0.94151 0.94151 Angle between quadratic step and forces= 35.49 degrees. ClnCor: largest displacement from symmetrization is 4.14D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64707 -0.00004 0.00000 -0.00016 -0.00016 1.64691 Y1 1.64707 -0.00004 0.00000 -0.00016 -0.00016 1.64691 Z1 1.64707 -0.00004 0.00000 -0.00016 -0.00016 1.64691 X2 0.44115 0.00002 0.00000 0.00001 0.00001 0.44116 Y2 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 Z2 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 X3 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 Y3 0.44115 0.00002 0.00000 0.00001 0.00001 0.44116 Z3 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 X4 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 Y4 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 Z4 0.44115 0.00002 0.00000 0.00001 0.00001 0.44116 X5 -1.64707 0.00004 0.00000 0.00016 0.00016 -1.64691 Y5 -1.64707 0.00004 0.00000 0.00016 0.00016 -1.64691 Z5 1.64707 -0.00004 0.00000 -0.00016 -0.00016 1.64691 X6 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 Y6 -0.44115 -0.00002 0.00000 -0.00001 -0.00001 -0.44116 Z6 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 X7 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 Y7 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 Z7 0.44115 0.00002 0.00000 0.00001 0.00001 0.44116 X8 -0.44115 -0.00002 0.00000 -0.00001 -0.00001 -0.44116 Y8 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 Z8 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 X9 1.64707 -0.00004 0.00000 -0.00016 -0.00016 1.64691 Y9 -1.64707 0.00004 0.00000 0.00016 0.00016 -1.64691 Z9 -1.64707 0.00004 0.00000 0.00016 0.00016 -1.64691 X10 0.44115 0.00002 0.00000 0.00001 0.00001 0.44116 Y10 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 Z10 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 X11 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 Y11 -0.44115 -0.00002 0.00000 -0.00001 -0.00001 -0.44116 Z11 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 X12 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 Y12 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 Z12 -0.44115 -0.00002 0.00000 -0.00001 -0.00001 -0.44116 X13 -1.64707 0.00004 0.00000 0.00016 0.00016 -1.64691 Y13 1.64707 -0.00004 0.00000 -0.00016 -0.00016 1.64691 Z13 -1.64707 0.00004 0.00000 0.00016 0.00016 -1.64691 X14 -0.44115 -0.00002 0.00000 -0.00001 -0.00001 -0.44116 Y14 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 Z14 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 X15 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 Y15 0.44115 0.00002 0.00000 0.00001 0.00001 0.44116 Z15 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 X16 -2.82808 0.00001 0.00000 0.00012 0.00012 -2.82796 Y16 2.82808 -0.00001 0.00000 -0.00012 -0.00012 2.82796 Z16 -0.44115 -0.00002 0.00000 -0.00001 -0.00001 -0.44116 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 0.000043 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-5.320154D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DKB17|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||[N(CH3)4]+ FREQ||1,1|C,0.8715901,0.8715901,0.8715901|H,0.2334 4858,1.4965541,1.4965541|H,1.4965541,0.23344858,1.4965541|H,1.4965541, 1.4965541,0.23344858|C,-0.8715901,-0.8715901,0.8715901|H,-1.4965541,-0 .23344858,1.4965541|H,-1.4965541,-1.4965541,0.23344858|H,-0.23344858,- 1.4965541,1.4965541|C,0.8715901,-0.8715901,-0.8715901|H,0.23344858,-1. 4965541,-1.4965541|H,1.4965541,-0.23344858,-1.4965541|H,1.4965541,-1.4 965541,-0.23344858|C,-0.8715901,0.8715901,-0.8715901|H,-0.23344858,1.4 965541,-1.4965541|H,-1.4965541,0.23344858,-1.4965541|H,-1.4965541,1.49 65541,-0.23344858|N,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=- 214.1813269|RMSD=2.155e-009|RMSF=2.312e-005|ZeroPoint=0.1645173|Therma l=0.171004|Dipole=0.,0.,0.|DipoleDeriv=0.1904546,0.1201397,0.1201397,0 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Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:26:26 2019.