Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2472. 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 17-May-2018 ****************************************** %chk=H:\3rdyearlab\Miniproject\NMe4\ALEXFERRENME4freq2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine, ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- NMe4 freq 2 ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87155 0.87155 0.87155 H 0.23307 1.49638 1.49638 H 1.49638 0.23307 1.49638 H 1.49638 1.49638 0.23307 C -0.87155 -0.87155 0.87155 H -1.49638 -0.23307 1.49638 H -1.49638 -1.49638 0.23307 H -0.23307 -1.49638 1.49638 C 0.87155 -0.87155 -0.87155 H 0.23307 -1.49638 -1.49638 H 1.49638 -0.23307 -1.49638 H 1.49638 -1.49638 -0.23307 C -0.87155 0.87155 -0.87155 H -0.23307 1.49638 -1.49638 H -1.49638 0.23307 -1.49638 H -1.49638 1.49638 -0.23307 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 0.871546 0.871546 0.871546 2 1 0 0.233070 1.496384 1.496384 3 1 0 1.496384 0.233070 1.496384 4 1 0 1.496384 1.496384 0.233070 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496384 -0.233070 1.496384 7 1 0 -1.496384 -1.496384 0.233070 8 1 0 -0.233070 -1.496384 1.496384 9 6 0 0.871546 -0.871546 -0.871546 10 1 0 0.233070 -1.496384 -1.496384 11 1 0 1.496384 -0.233070 -1.496384 12 1 0 1.496384 -1.496384 -0.233070 13 6 0 -0.871546 0.871546 -0.871546 14 1 0 -0.233070 1.496384 -1.496384 15 1 0 -1.496384 0.233070 -1.496384 16 1 0 -1.496384 1.496384 -0.233070 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090182 0.000000 3 H 1.090182 1.786596 0.000000 4 H 1.090182 1.786596 1.786596 0.000000 5 C 2.465104 2.686576 2.686576 3.409081 0.000000 6 H 2.686576 2.445817 3.028852 3.680168 1.090182 7 H 3.409081 3.680168 3.680168 4.232413 1.090182 8 H 2.686576 3.028852 2.445817 3.680168 1.090182 9 C 2.465104 3.409081 2.686576 2.686576 2.465104 10 H 3.409081 4.232413 3.680168 3.680168 2.686576 11 H 2.686576 3.680168 3.028852 2.445817 3.409081 12 H 2.686576 3.680168 2.445817 3.028852 2.686576 13 C 2.465104 2.686576 3.409081 2.686576 2.465104 14 H 2.686576 3.028852 3.680168 2.445817 3.409081 15 H 3.409081 3.680168 4.232413 3.680168 2.686576 16 H 2.686576 2.445817 3.680168 3.028852 2.686576 17 N 1.509562 2.129003 2.129003 2.129003 1.509562 6 7 8 9 10 6 H 0.000000 7 H 1.786596 0.000000 8 H 1.786596 1.786596 0.000000 9 C 3.409081 2.686576 2.686576 0.000000 10 H 3.680168 2.445817 3.028852 1.090182 0.000000 11 H 4.232413 3.680168 3.680168 1.090182 1.786596 12 H 3.680168 3.028852 2.445817 1.090182 1.786596 13 C 2.686576 2.686576 3.409081 2.465104 2.686576 14 H 3.680168 3.680168 4.232413 2.686576 3.028852 15 H 3.028852 2.445817 3.680168 2.686576 2.445817 16 H 2.445817 3.028852 3.680168 3.409081 3.680168 17 N 2.129003 2.129003 2.129003 1.509562 2.129003 11 12 13 14 15 11 H 0.000000 12 H 1.786596 0.000000 13 C 2.686576 3.409081 0.000000 14 H 2.445817 3.680168 1.090182 0.000000 15 H 3.028852 3.680168 1.090182 1.786596 0.000000 16 H 3.680168 4.232413 1.090182 1.786596 1.786596 17 N 2.129003 2.129003 1.509562 2.129003 2.129003 16 17 16 H 0.000000 17 N 2.129003 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 0.871546 0.871546 0.871546 2 1 0 0.233070 1.496384 1.496384 3 1 0 1.496384 0.233070 1.496384 4 1 0 1.496384 1.496384 0.233070 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496384 -0.233070 1.496384 7 1 0 -1.496384 -1.496384 0.233070 8 1 0 -0.233070 -1.496384 1.496384 9 6 0 0.871546 -0.871546 -0.871546 10 1 0 0.233070 -1.496384 -1.496384 11 1 0 1.496384 -0.233070 -1.496384 12 1 0 1.496384 -1.496384 -0.233070 13 6 0 -0.871546 0.871546 -0.871546 14 1 0 -0.233070 1.496384 -1.496384 15 1 0 -1.496384 0.233070 -1.496384 16 1 0 -1.496384 1.496384 -0.233070 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167739 4.6167739 4.6167739 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 213.0767038365 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284169 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.78D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.52D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.59D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.67D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.04D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37125 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67851 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73118 0.73118 0.73118 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27488 1.27488 1.27488 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58809 1.61869 1.61869 Alpha virt. eigenvalues -- 1.61869 1.63905 1.63905 1.69269 1.69269 Alpha virt. eigenvalues -- 1.69269 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86849 1.86849 1.86849 1.90596 1.91315 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92354 1.92354 2.10501 Alpha virt. eigenvalues -- 2.10501 2.10501 2.21821 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40718 2.40718 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47224 2.47833 2.47833 2.47833 2.66404 Alpha virt. eigenvalues -- 2.66404 2.66404 2.71256 2.71256 2.75261 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95979 3.03759 3.03759 Alpha virt. eigenvalues -- 3.03759 3.20521 3.20521 3.20521 3.23323 Alpha virt. eigenvalues -- 3.23323 3.23323 3.32439 3.32439 3.96303 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00196 0.00096 0.00108 23 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 47 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 48 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 57 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 58 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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0.21111 55 3PZ -0.19124 -0.26637 -0.19124 0.25498 0.23318 56 8 H 1S 0.36251 0.22530 -0.22530 -0.37267 0.11792 57 2S 0.22205 0.14621 -0.14621 -0.32010 0.10128 58 3PX -0.26637 -0.19124 0.19124 0.32943 -0.10423 59 3PY 0.27540 0.20938 -0.22314 -0.30733 0.09016 60 3PZ -0.27540 -0.22314 0.20938 0.30325 -0.10303 61 9 C 1S -0.01842 0.01842 0.01842 0.00000 0.00000 62 2S -0.00396 0.00396 0.00396 0.00000 0.00000 63 2PX -0.40997 -0.10550 -0.10550 -0.32852 0.10395 64 2PY -0.10550 0.10550 -0.40997 -0.07424 0.33648 65 2PZ -0.10550 -0.40997 0.10550 -0.25428 -0.23254 66 3S 0.30675 -0.30675 -0.30675 0.00000 0.00000 67 3PX -0.33722 -0.00259 -0.00259 -0.25834 0.08174 68 3PY -0.00259 0.00259 -0.33722 -0.05838 0.26460 69 3PZ -0.00259 -0.33722 0.00259 -0.19996 -0.18286 70 4XX -0.04298 0.06850 0.06850 -0.03794 0.01201 71 4YY -0.06850 0.06850 0.04298 0.00857 -0.03886 72 4ZZ -0.06850 0.04298 0.06850 0.02937 0.02686 73 4XY 0.14477 0.55096 -0.14477 0.38335 0.35057 74 4XZ 0.14477 -0.14477 0.55096 0.11192 -0.50728 75 4YZ 0.55096 0.14477 0.14477 0.49528 -0.15671 76 10 H 1S -0.36251 -0.22530 -0.22530 -0.37267 0.11792 77 2S -0.22205 -0.14621 -0.14621 -0.32010 0.10128 78 3PX -0.26637 -0.19124 -0.19124 -0.32943 0.10423 79 3PY -0.27540 -0.20938 -0.22314 -0.30733 0.09016 80 3PZ -0.27540 -0.22314 -0.20938 -0.30325 0.10303 81 11 H 1S 0.22530 -0.22530 0.36251 0.08422 -0.38170 82 2S 0.14621 -0.14621 0.22205 0.07234 -0.32785 83 3PX -0.22314 0.20938 -0.27540 -0.06240 0.31414 84 3PY -0.19124 0.19124 -0.26637 -0.07445 0.33741 85 3PZ 0.20938 -0.22314 0.27540 0.07558 -0.31123 86 12 H 1S 0.22530 0.36251 -0.22530 0.28845 0.26378 87 2S 0.14621 0.22205 -0.14621 0.24776 0.22657 88 3PX -0.22314 -0.27540 0.20938 -0.23175 -0.22107 89 3PY 0.20938 0.27540 -0.22314 0.24085 0.21111 90 3PZ -0.19124 -0.26637 0.19124 -0.25498 -0.23318 91 13 C 1S 0.01842 0.01842 -0.01842 0.00000 0.00000 92 2S 0.00396 0.00396 -0.00396 0.00000 0.00000 93 2PX -0.40997 0.10550 -0.10550 0.32852 -0.10395 94 2PY -0.10550 -0.10550 -0.40997 0.07424 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4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 96 97 98 99 100 96 3S 0.29847 97 3PX 0.00000 0.07120 98 3PY 0.00000 0.00000 0.07120 99 3PZ 0.00000 0.00000 0.00000 0.07120 100 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 101 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 102 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.04380 0.02592 0.01813 0.01813 -0.00027 107 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 108 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 109 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 110 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 111 15 H 1S 0.04380 0.01813 0.02592 0.01813 -0.00084 112 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 113 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 114 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 115 3PZ 0.00053 0.00024 0.00019 0.00007 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102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 107 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 108 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 109 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 110 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 112 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 113 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 117 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 118 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 120 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09196 0.10133 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09196 0.10133 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09196 0.10133 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05981 122 2S -0.02646 0.40081 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53109 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53109 126 3S -0.03896 0.38783 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00459 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 0.64215 127 3PX 0.00000 0.18062 128 3PY 0.00000 0.00000 0.18062 129 3PZ 0.00000 0.00000 0.00000 0.18062 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69693 4 2PY 0.69693 5 2PZ 0.69693 6 3S 0.60782 7 3PX 0.27016 8 3PY 0.27016 9 3PZ 0.27016 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28075 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28075 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28075 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69693 34 2PY 0.69693 35 2PZ 0.69693 36 3S 0.60782 37 3PX 0.27016 38 3PY 0.27016 39 3PZ 0.27016 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28075 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28075 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28075 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69693 64 2PY 0.69693 65 2PZ 0.69693 66 3S 0.60782 67 3PX 0.27016 68 3PY 0.27016 69 3PZ 0.27016 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69693 94 2PY 0.69693 95 2PZ 0.69693 96 3S 0.60782 97 3PX 0.27016 98 3PY 0.27016 99 3PZ 0.27016 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28075 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28075 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77961 123 2PX 0.82465 124 2PY 0.82465 125 2PZ 0.82465 126 3S 0.88684 127 3PX 0.41434 128 3PY 0.41434 129 3PZ 0.41434 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928635 0.390117 0.390117 0.390117 -0.045901 -0.002988 2 H 0.390117 0.499899 -0.023035 -0.023035 -0.002988 0.003155 3 H 0.390117 -0.023035 0.499899 -0.023035 -0.002988 -0.000389 4 H 0.390117 -0.023035 -0.023035 0.499899 0.003860 0.000010 5 C -0.045901 -0.002988 -0.002988 0.003860 4.928635 0.390117 6 H -0.002988 0.003155 -0.000389 0.000010 0.390117 0.499899 7 H 0.003860 0.000010 0.000010 -0.000192 0.390117 -0.023035 8 H -0.002988 -0.000389 0.003155 0.000010 0.390117 -0.023035 9 C -0.045901 0.003860 -0.002988 -0.002988 -0.045901 0.003860 10 H 0.003860 -0.000192 0.000010 0.000010 -0.002988 0.000010 11 H -0.002988 0.000010 -0.000389 0.003155 0.003860 -0.000192 12 H -0.002988 0.000010 0.003155 -0.000389 -0.002988 0.000010 13 C -0.045901 -0.002988 0.003860 -0.002988 -0.045901 -0.002988 14 H -0.002988 -0.000389 0.000010 0.003155 0.003860 0.000010 15 H 0.003860 0.000010 -0.000192 0.000010 -0.002988 -0.000389 16 H -0.002988 0.003155 0.000010 -0.000389 -0.002988 0.003155 17 N 0.240642 -0.028838 -0.028838 -0.028838 0.240642 -0.028838 7 8 9 10 11 12 1 C 0.003860 -0.002988 -0.045901 0.003860 -0.002988 -0.002988 2 H 0.000010 -0.000389 0.003860 -0.000192 0.000010 0.000010 3 H 0.000010 0.003155 -0.002988 0.000010 -0.000389 0.003155 4 H -0.000192 0.000010 -0.002988 0.000010 0.003155 -0.000389 5 C 0.390117 0.390117 -0.045901 -0.002988 0.003860 -0.002988 6 H -0.023035 -0.023035 0.003860 0.000010 -0.000192 0.000010 7 H 0.499899 -0.023035 -0.002988 0.003155 0.000010 -0.000389 8 H -0.023035 0.499899 -0.002988 -0.000389 0.000010 0.003155 9 C -0.002988 -0.002988 4.928635 0.390117 0.390117 0.390117 10 H 0.003155 -0.000389 0.390117 0.499899 -0.023035 -0.023035 11 H 0.000010 0.000010 0.390117 -0.023035 0.499899 -0.023035 12 H -0.000389 0.003155 0.390117 -0.023035 -0.023035 0.499899 13 C -0.002988 0.003860 -0.045901 -0.002988 -0.002988 0.003860 14 H 0.000010 -0.000192 -0.002988 -0.000389 0.003155 0.000010 15 H 0.003155 0.000010 -0.002988 0.003155 -0.000389 0.000010 16 H -0.000389 0.000010 0.003860 0.000010 0.000010 -0.000192 17 N -0.028838 -0.028838 0.240642 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045901 -0.002988 0.003860 -0.002988 0.240642 2 H -0.002988 -0.000389 0.000010 0.003155 -0.028838 3 H 0.003860 0.000010 -0.000192 0.000010 -0.028838 4 H -0.002988 0.003155 0.000010 -0.000389 -0.028838 5 C -0.045901 0.003860 -0.002988 -0.002988 0.240642 6 H -0.002988 0.000010 -0.000389 0.003155 -0.028838 7 H -0.002988 0.000010 0.003155 -0.000389 -0.028838 8 H 0.003860 -0.000192 0.000010 0.000010 -0.028838 9 C -0.045901 -0.002988 -0.002988 0.003860 0.240642 10 H -0.002988 -0.000389 0.003155 0.000010 -0.028838 11 H -0.002988 0.003155 -0.000389 0.000010 -0.028838 12 H 0.003860 0.000010 0.000010 -0.000192 -0.028838 13 C 4.928635 0.390117 0.390117 0.390117 0.240642 14 H 0.390117 0.499899 -0.023035 -0.023035 -0.028838 15 H 0.390117 -0.023035 0.499899 -0.023035 -0.028838 16 H 0.390117 -0.023035 -0.023035 0.499899 -0.028838 17 N 0.240642 -0.028838 -0.028838 -0.028838 6.780690 Mulliken charges: 1 1 C -0.195576 2 H 0.181626 3 H 0.181626 4 H 0.181626 5 C -0.195576 6 H 0.181626 7 H 0.181626 8 H 0.181626 9 C -0.195576 10 H 0.181626 11 H 0.181626 12 H 0.181626 13 C -0.195576 14 H 0.181626 15 H 0.181626 16 H 0.181626 17 N -0.397207 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349302 5 C 0.349302 9 C 0.349302 13 C 0.349302 17 N -0.397207 APT charges: 1 1 C 0.190838 2 H 0.049942 3 H 0.049942 4 H 0.049942 5 C 0.190838 6 H 0.049942 7 H 0.049942 8 H 0.049942 9 C 0.190838 10 H 0.049942 11 H 0.049942 12 H 0.049942 13 C 0.190838 14 H 0.049942 15 H 0.049942 16 H 0.049942 17 N -0.362657 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340664 5 C 0.340664 9 C 0.340664 13 C 0.340664 17 N -0.362657 Electronic spatial extent (au): = 447.1687 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= -25.8373 YY= -25.8373 ZZ= -25.8373 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= 0.9853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1128 YYYY= -181.1128 ZZZZ= -181.1128 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9894 XXZZ= -53.9894 YYZZ= -53.9894 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130767038365D+02 E-N=-9.116138663508D+02 KE= 2.120109352191D+02 Symmetry A KE= 8.621757671691D+01 Symmetry B1 KE= 4.193111950071D+01 Symmetry B2 KE= 4.193111950071D+01 Symmetry B3 KE= 4.193111950071D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648787 21.960540 2 (T2)--O -10.414352 15.884882 3 (T2)--O -10.414352 15.884882 4 (T2)--O -10.414352 15.884882 5 (A1)--O -10.414334 15.880951 6 (A1)--O -1.196361 1.779349 7 (T2)--O -0.925519 1.425028 8 (T2)--O -0.925519 1.425028 9 (T2)--O -0.925519 1.425028 10 (A1)--O -0.807443 1.477579 11 (T2)--O -0.698919 1.209704 12 (T2)--O -0.698919 1.209704 13 (T2)--O -0.698919 1.209704 14 (E)--O -0.622458 1.005184 15 (E)--O -0.622458 1.005184 16 (T1)--O -0.580350 1.123466 17 (T1)--O -0.580350 1.123466 18 (T1)--O -0.580350 1.123466 19 (T2)--O -0.579321 1.322479 20 (T2)--O -0.579321 1.322479 21 (T2)--O -0.579321 1.322479 22 (A1)--V -0.133040 1.098055 23 (A1)--V -0.068667 1.893949 24 (T2)--V -0.066638 1.237594 25 (T2)--V -0.066638 1.237594 26 (T2)--V -0.066638 1.237594 27 (T2)--V -0.026329 1.422822 28 (T2)--V -0.026329 1.422822 29 (T2)--V -0.026329 1.422822 30 (E)--V -0.011609 0.925548 31 (E)--V -0.011609 0.925548 32 (T2)--V -0.004284 1.250450 33 (T2)--V -0.004284 1.250450 34 (T2)--V -0.004284 1.250450 35 (T1)--V 0.038862 1.082404 36 (T1)--V 0.038862 1.082404 37 (T1)--V 0.038862 1.082404 38 (T2)--V 0.291635 1.860479 39 (T2)--V 0.291635 1.860479 40 (T2)--V 0.291635 1.860479 41 (E)--V 0.296792 1.612234 42 (E)--V 0.296792 1.612234 43 (A1)--V 0.371248 2.561414 44 (T2)--V 0.448420 1.799527 45 (T2)--V 0.448420 1.799527 46 (T2)--V 0.448420 1.799527 47 (T2)--V 0.548230 2.690070 48 (T2)--V 0.548230 2.690070 49 (T2)--V 0.548230 2.690070 50 (T1)--V 0.624792 2.184348 51 (T1)--V 0.624792 2.184348 52 (T1)--V 0.624792 2.184348 53 (T1)--V 0.678510 2.039192 54 (T1)--V 0.678510 2.039192 55 (T1)--V 0.678510 2.039192 56 (A1)--V 0.679608 2.465143 57 (A1)--V 0.730003 2.008430 58 (T2)--V 0.731178 2.542698 59 (T2)--V 0.731178 2.542698 60 (T2)--V 0.731178 2.542698 61 (E)--V 0.738274 2.409735 62 (E)--V 0.738274 2.409735 63 (T2)--V 0.779153 2.514966 64 (T2)--V 0.779153 2.514966 65 (T2)--V 0.779153 2.514966 66 (E)--V 1.035910 2.366732 67 (E)--V 1.035910 2.366732 68 (T2)--V 1.274885 2.475805 69 (T2)--V 1.274885 2.475805 70 (T2)--V 1.274885 2.475805 71 (T1)--V 1.302822 2.559888 72 (T1)--V 1.302822 2.559888 73 (T1)--V 1.302822 2.559888 74 (A1)--V 1.588091 3.270663 75 (T2)--V 1.618695 3.118684 76 (T2)--V 1.618695 3.118684 77 (T2)--V 1.618695 3.118684 78 (E)--V 1.639048 2.948458 79 (E)--V 1.639048 2.948458 80 (T2)--V 1.692691 3.372118 81 (T2)--V 1.692691 3.372118 82 (T2)--V 1.692691 3.372118 83 (T1)--V 1.822243 2.892475 84 (T1)--V 1.822243 2.892475 85 (T1)--V 1.822243 2.892475 86 (A2)--V 1.836579 2.834229 87 (T2)--V 1.868486 3.234586 88 (T2)--V 1.868486 3.234586 89 (T2)--V 1.868486 3.234586 90 (A1)--V 1.905960 3.698368 91 (T1)--V 1.913148 3.202428 92 (T1)--V 1.913148 3.202428 93 (T1)--V 1.913148 3.202428 94 (E)--V 1.923543 3.138717 95 (E)--V 1.923543 3.138717 96 (T2)--V 2.105007 3.465431 97 (T2)--V 2.105007 3.465431 98 (T2)--V 2.105007 3.465431 99 (T1)--V 2.218208 3.347314 100 (T1)--V 2.218208 3.347314 101 (T1)--V 2.218208 3.347314 102 (E)--V 2.407179 3.679595 103 (E)--V 2.407179 3.679595 104 (T2)--V 2.441377 3.627519 105 (T2)--V 2.441377 3.627519 106 (T2)--V 2.441377 3.627519 107 (A1)--V 2.472238 3.568487 108 (T2)--V 2.478326 3.769418 109 (T2)--V 2.478326 3.769418 110 (T2)--V 2.478326 3.769418 111 (T1)--V 2.664038 3.788392 112 (T1)--V 2.664038 3.788392 113 (T1)--V 2.664038 3.788392 114 (E)--V 2.712555 4.020377 115 (E)--V 2.712555 4.020377 116 (T2)--V 2.752615 4.201458 117 (T2)--V 2.752615 4.201458 118 (T2)--V 2.752615 4.201458 119 (A1)--V 2.959789 4.909492 120 (T2)--V 3.037591 4.951256 121 (T2)--V 3.037591 4.951256 122 (T2)--V 3.037591 4.951256 123 (T1)--V 3.205208 5.056539 124 (T1)--V 3.205208 5.056539 125 (T1)--V 3.205208 5.056539 126 (T2)--V 3.233229 5.098920 127 (T2)--V 3.233229 5.098920 128 (T2)--V 3.233229 5.098920 129 (E)--V 3.324391 5.147002 130 (E)--V 3.324391 5.147002 131 (A1)--V 3.963027 10.540457 132 (A1)--V 4.311206 10.095532 133 (T2)--V 4.331707 10.115322 134 (T2)--V 4.331707 10.115322 135 (T2)--V 4.331707 10.115322 Total kinetic energy from orbitals= 2.120109352191D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NMe4 freq 2 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) 1.11523 -0.47641 3 C 1 S Ryd( 3S) 0.00132 1.10844 4 C 1 S Ryd( 4S) 0.00001 4.13153 5 C 1 px Val( 2p) 1.11807 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48241 7 C 1 py Val( 2p) 1.11807 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48241 9 C 1 pz Val( 2p) 1.11807 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48241 11 C 1 dxy Ryd( 3d) 0.00114 2.26502 12 C 1 dxz Ryd( 3d) 0.00114 2.26502 13 C 1 dyz Ryd( 3d) 0.00114 2.26502 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85419 15 C 1 dz2 Ryd( 3d) 0.00017 1.85419 16 H 2 S Val( 1S) 0.72994 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00012 2.35339 19 H 2 py Ryd( 2p) 0.00019 2.37453 20 H 2 pz Ryd( 2p) 0.00019 2.37453 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00019 2.37453 24 H 3 py Ryd( 2p) 0.00012 2.35339 25 H 3 pz Ryd( 2p) 0.00019 2.37453 26 H 4 S Val( 1S) 0.72994 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37453 29 H 4 py Ryd( 2p) 0.00019 2.37453 30 H 4 pz Ryd( 2p) 0.00012 2.35339 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11523 -0.47641 33 C 5 S Ryd( 3S) 0.00132 1.10844 34 C 5 S Ryd( 4S) 0.00001 4.13153 35 C 5 px Val( 2p) 1.11807 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48241 37 C 5 py Val( 2p) 1.11807 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48241 39 C 5 pz Val( 2p) 1.11807 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48241 41 C 5 dxy Ryd( 3d) 0.00114 2.26502 42 C 5 dxz Ryd( 3d) 0.00114 2.26502 43 C 5 dyz Ryd( 3d) 0.00114 2.26502 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85419 45 C 5 dz2 Ryd( 3d) 0.00017 1.85419 46 H 6 S Val( 1S) 0.72994 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37453 49 H 6 py Ryd( 2p) 0.00012 2.35339 50 H 6 pz Ryd( 2p) 0.00019 2.37453 51 H 7 S Val( 1S) 0.72994 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37453 54 H 7 py Ryd( 2p) 0.00019 2.37453 55 H 7 pz Ryd( 2p) 0.00012 2.35339 56 H 8 S Val( 1S) 0.72994 -0.09193 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35339 59 H 8 py Ryd( 2p) 0.00019 2.37453 60 H 8 pz Ryd( 2p) 0.00019 2.37453 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11523 -0.47641 63 C 9 S Ryd( 3S) 0.00132 1.10844 64 C 9 S Ryd( 4S) 0.00001 4.13153 65 C 9 px Val( 2p) 1.11807 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48241 67 C 9 py Val( 2p) 1.11807 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48241 69 C 9 pz Val( 2p) 1.11807 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48241 71 C 9 dxy Ryd( 3d) 0.00114 2.26502 72 C 9 dxz Ryd( 3d) 0.00114 2.26502 73 C 9 dyz Ryd( 3d) 0.00114 2.26502 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85419 75 C 9 dz2 Ryd( 3d) 0.00017 1.85419 76 H 10 S Val( 1S) 0.72994 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35339 79 H 10 py Ryd( 2p) 0.00019 2.37453 80 H 10 pz Ryd( 2p) 0.00019 2.37453 81 H 11 S Val( 1S) 0.72994 -0.09193 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37453 84 H 11 py Ryd( 2p) 0.00012 2.35339 85 H 11 pz Ryd( 2p) 0.00019 2.37453 86 H 12 S Val( 1S) 0.72994 -0.09193 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37453 89 H 12 py Ryd( 2p) 0.00019 2.37453 90 H 12 pz Ryd( 2p) 0.00012 2.35339 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11523 -0.47641 93 C 13 S Ryd( 3S) 0.00132 1.10844 94 C 13 S Ryd( 4S) 0.00001 4.13153 95 C 13 px Val( 2p) 1.11807 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48241 97 C 13 py Val( 2p) 1.11807 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48241 99 C 13 pz Val( 2p) 1.11807 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48241 101 C 13 dxy Ryd( 3d) 0.00114 2.26502 102 C 13 dxz Ryd( 3d) 0.00114 2.26502 103 C 13 dyz Ryd( 3d) 0.00114 2.26502 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85419 105 C 13 dz2 Ryd( 3d) 0.00017 1.85419 106 H 14 S Val( 1S) 0.72994 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00012 2.35339 109 H 14 py Ryd( 2p) 0.00019 2.37453 110 H 14 pz Ryd( 2p) 0.00019 2.37453 111 H 15 S Val( 1S) 0.72994 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00019 2.37453 114 H 15 py Ryd( 2p) 0.00012 2.35339 115 H 15 pz Ryd( 2p) 0.00019 2.37453 116 H 16 S Val( 1S) 0.72994 -0.09193 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00019 2.37453 119 H 16 py Ryd( 2p) 0.00019 2.37453 120 H 16 pz Ryd( 2p) 0.00012 2.35339 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25391 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57270 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34527 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34527 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77524 129 N 17 pz Val( 2p) 1.34527 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77524 131 N 17 dxy Ryd( 3d) 0.00106 2.14119 132 N 17 dxz Ryd( 3d) 0.00106 2.14119 133 N 17 dyz Ryd( 3d) 0.00106 2.14119 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71270 135 N 17 dz2 Ryd( 3d) 0.00070 1.71270 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48339 1.99947 4.46943 0.01449 6.48339 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48339 1.99947 4.46943 0.01449 6.48339 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48339 1.99947 4.46943 0.01449 6.48339 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48339 1.99947 4.46943 0.01449 6.48339 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29512 1.99950 5.28972 0.00591 7.29512 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82968 0.17032 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83233 ( 99.476% of 32) ================== ============================ Total Lewis 41.82968 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17032 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0245 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0245 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0245 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0245 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0245 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0245 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0245 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0245 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.47( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.59( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0293 0.0293 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0203 0.0293 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0203 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.47( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.59( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0293 -0.0203 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0293 0.0293 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.47( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.59( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0293 -0.0293 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0203 -0.0293 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0203 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.47( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.59( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0203 -0.0293 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0293 0.0203 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2392 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2392 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2392 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0245 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0245 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0245 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0245 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0245 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0245 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0245 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0245 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /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 1.99118 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90678 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 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 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 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 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90678 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 -14.47991 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91448 25. RY*( 4) C 1 0.00027 0.83218 26. RY*( 5) C 1 0.00001 2.16126 27. RY*( 6) C 1 0.00001 2.16116 28. RY*( 7) C 1 0.00001 2.15988 29. RY*( 8) C 1 0.00001 1.83148 30. RY*( 9) C 1 0.00001 1.83147 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00006 2.17027 34. RY*( 3) H 2 0.00005 2.15981 35. RY*( 4) H 2 0.00000 2.77206 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17027 38. RY*( 3) H 3 0.00005 2.15981 39. RY*( 4) H 3 0.00000 2.77206 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17027 42. RY*( 3) H 4 0.00005 2.15981 43. RY*( 4) H 4 0.00000 2.77206 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69099 46. RY*( 3) C 5 0.00145 0.91448 47. RY*( 4) C 5 0.00027 0.83218 48. RY*( 5) C 5 0.00001 2.16126 49. RY*( 6) C 5 0.00001 2.16116 50. RY*( 7) C 5 0.00001 2.15988 51. RY*( 8) C 5 0.00001 1.83148 52. RY*( 9) C 5 0.00001 1.83147 53. RY*( 10) C 5 0.00000 3.88481 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.17027 56. RY*( 3) H 6 0.00005 2.15981 57. RY*( 4) H 6 0.00000 2.77206 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17027 60. RY*( 3) H 7 0.00005 2.15981 61. RY*( 4) H 7 0.00000 2.77206 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17027 64. RY*( 3) H 8 0.00005 2.15981 65. RY*( 4) H 8 0.00000 2.77206 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69099 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83218 70. RY*( 5) C 9 0.00001 2.16126 71. RY*( 6) C 9 0.00001 2.16116 72. RY*( 7) C 9 0.00001 2.15988 73. RY*( 8) C 9 0.00001 1.83148 74. RY*( 9) C 9 0.00001 1.83147 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.17027 78. RY*( 3) H 10 0.00005 2.15981 79. RY*( 4) H 10 0.00000 2.77206 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17027 82. RY*( 3) H 11 0.00005 2.15981 83. RY*( 4) H 11 0.00000 2.77206 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17027 86. RY*( 3) H 12 0.00005 2.15981 87. RY*( 4) H 12 0.00000 2.77206 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69099 90. RY*( 3) C 13 0.00145 0.91448 91. RY*( 4) C 13 0.00027 0.83218 92. RY*( 5) C 13 0.00001 2.16126 93. RY*( 6) C 13 0.00001 2.16116 94. RY*( 7) C 13 0.00001 2.15988 95. RY*( 8) C 13 0.00001 1.83148 96. RY*( 9) C 13 0.00001 1.83147 97. RY*( 10) C 13 0.00000 3.88481 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17027 100. RY*( 3) H 14 0.00005 2.15981 101. RY*( 4) H 14 0.00000 2.77206 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.17027 104. RY*( 3) H 15 0.00005 2.15981 105. RY*( 4) H 15 0.00000 2.77206 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.17027 108. RY*( 3) H 16 0.00005 2.15981 109. RY*( 4) H 16 0.00000 2.77206 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57240 113. RY*( 4) N 17 0.00058 2.12411 114. RY*( 5) N 17 0.00058 2.12411 115. RY*( 6) N 17 0.00058 2.12411 116. RY*( 7) N 17 0.00022 0.79004 117. RY*( 8) N 17 0.00022 0.79004 118. RY*( 9) N 17 0.00022 0.79004 119. RY*( 10) N 17 0.00000 3.84403 120. BD*( 1) C 1 - H 2 0.00458 0.27780 121. BD*( 1) C 1 - H 3 0.00458 0.27780 122. BD*( 1) C 1 - H 4 0.00458 0.27780 123. BD*( 1) C 1 - N 17 0.01803 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27780 125. BD*( 1) C 5 - H 7 0.00458 0.27780 126. BD*( 1) C 5 - H 8 0.00458 0.27780 127. BD*( 1) C 5 - N 17 0.01803 0.06145 128. BD*( 1) C 9 - H 10 0.00458 0.27780 129. BD*( 1) C 9 - H 11 0.00458 0.27780 130. BD*( 1) C 9 - H 12 0.00458 0.27780 131. BD*( 1) C 9 - N 17 0.01803 0.06145 132. BD*( 1) C 13 - H 14 0.00458 0.27780 133. BD*( 1) C 13 - H 15 0.00458 0.27780 134. BD*( 1) C 13 - H 16 0.00458 0.27780 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82968 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0009 -0.0008 22.6527 22.6527 22.6527 Low frequencies --- 188.8314 292.7676 292.7676 Diagonal vibrational polarizability: 1.3985326 1.3985326 1.3985326 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 -- 188.8314 292.7666 292.7666 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0212 0.0522 0.0522 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 2 1 0.00 -0.20 0.20 -0.01 -0.30 0.30 0.04 -0.06 0.05 3 1 0.20 0.00 -0.20 0.27 -0.02 -0.27 0.07 -0.02 -0.07 4 1 -0.20 0.20 0.00 -0.28 0.28 0.02 -0.03 0.03 -0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.01 6 1 -0.20 0.00 -0.20 0.03 0.02 0.03 -0.28 0.02 -0.28 7 1 0.20 -0.20 0.00 -0.07 0.07 -0.02 0.27 -0.27 0.02 8 1 0.00 0.20 0.20 -0.04 -0.05 -0.06 -0.01 0.30 0.30 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 10 1 0.00 0.20 -0.20 0.01 -0.30 0.30 -0.04 -0.05 0.05 11 1 0.20 0.00 0.20 -0.27 -0.02 -0.27 -0.07 -0.02 -0.07 12 1 -0.20 -0.20 0.00 0.28 0.28 0.02 0.03 0.03 -0.02 13 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.01 14 1 0.00 -0.20 -0.20 0.04 -0.05 -0.05 0.01 0.30 0.30 15 1 -0.20 0.00 0.20 -0.03 0.02 0.03 0.28 0.02 -0.28 16 1 0.20 0.20 0.00 0.07 0.07 -0.02 -0.27 -0.27 0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 292.7666 361.8668 361.8668 Red. masses -- 1.0331 2.3480 2.3480 Frc consts -- 0.0522 0.1812 0.1812 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.21 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.21 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 -0.22 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.22 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 10 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 11 1 -0.21 0.03 -0.22 -0.09 0.26 -0.08 0.14 0.15 0.15 12 1 0.21 0.22 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 13 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 14 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 15 1 -0.21 0.03 0.21 0.09 -0.26 -0.08 -0.14 -0.15 0.15 16 1 0.21 0.21 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 456.2610 456.2610 456.2610 Red. masses -- 2.3674 2.3674 2.3674 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2523 0.2523 0.2523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.09 0.16 0.04 0.04 -0.01 -0.12 -0.12 2 1 -0.01 -0.17 0.17 0.32 0.12 0.13 0.16 -0.03 -0.03 3 1 -0.15 -0.30 0.03 0.15 -0.06 -0.05 0.00 -0.19 -0.20 4 1 0.14 -0.02 0.30 0.16 -0.06 -0.05 0.00 -0.20 -0.19 5 6 0.15 0.07 -0.06 0.01 -0.11 -0.07 0.02 -0.09 0.13 6 1 0.16 -0.01 0.01 -0.13 -0.33 0.02 0.06 -0.14 0.21 7 1 0.15 -0.01 0.02 0.15 -0.07 -0.25 0.00 -0.20 0.25 8 1 0.28 0.13 -0.12 0.05 -0.16 -0.17 0.22 0.03 0.04 9 6 0.00 -0.09 0.09 -0.15 0.08 0.09 0.05 0.10 0.10 10 1 0.01 -0.17 0.17 -0.23 0.12 0.13 0.27 -0.02 -0.02 11 1 0.15 -0.30 0.02 -0.14 0.01 0.03 0.06 0.20 0.21 12 1 -0.14 -0.03 0.30 -0.15 0.03 0.03 0.06 0.21 0.20 13 6 -0.15 0.07 -0.06 0.00 -0.07 -0.11 0.02 0.13 -0.09 14 1 -0.28 0.13 -0.12 0.03 -0.16 -0.17 0.22 0.04 0.03 15 1 -0.16 -0.01 0.02 0.14 -0.25 -0.07 0.00 0.25 -0.20 16 1 -0.15 -0.02 0.02 -0.14 0.02 -0.33 0.06 0.21 -0.14 17 7 0.00 0.10 -0.11 -0.03 0.11 0.10 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.6582 940.5455 940.5455 Red. masses -- 4.0046 2.6883 2.6883 Frc consts -- 1.2769 1.4012 1.4012 IR Inten -- 0.0000 21.7861 21.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.12 0.14 0.14 0.00 0.04 -0.04 2 1 0.14 0.15 0.15 0.13 0.14 0.14 0.00 -0.09 0.08 3 1 0.15 0.14 0.15 0.09 0.03 0.06 -0.22 -0.26 -0.13 4 1 0.15 0.15 0.14 0.09 0.06 0.03 0.22 0.14 0.26 5 6 -0.15 -0.15 0.15 0.03 0.05 -0.10 -0.14 -0.10 0.10 6 1 -0.15 -0.14 0.15 0.18 0.11 -0.03 -0.10 -0.14 0.18 7 1 -0.15 -0.15 0.14 -0.12 -0.15 0.23 -0.10 -0.19 0.14 8 1 -0.14 -0.15 0.15 0.21 0.23 -0.11 0.11 0.04 -0.03 9 6 0.15 -0.15 -0.15 -0.07 -0.01 -0.01 0.00 0.04 -0.04 10 1 0.14 -0.15 -0.15 0.29 -0.19 -0.19 0.00 -0.09 0.09 11 1 0.15 -0.14 -0.15 -0.04 0.16 0.19 0.22 -0.26 -0.13 12 1 0.15 -0.15 -0.14 -0.04 0.19 0.16 -0.22 0.14 0.26 13 6 -0.15 0.15 -0.15 0.03 -0.10 0.05 0.14 -0.10 0.10 14 1 -0.14 0.15 -0.15 0.21 -0.11 0.23 -0.12 0.04 -0.04 15 1 -0.15 0.14 -0.15 -0.12 0.23 -0.16 0.10 -0.14 0.19 16 1 -0.15 0.15 -0.14 0.18 -0.03 0.11 0.10 -0.19 0.14 17 7 0.00 0.00 0.00 -0.17 -0.11 -0.11 0.00 0.17 -0.17 13 14 15 T2 T1 T1 Frequencies -- 940.5455 1077.8276 1077.8276 Red. masses -- 2.6883 1.1940 1.1940 Frc consts -- 1.4012 0.8172 0.8172 IR Inten -- 21.7861 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 0.04 0.01 -0.05 -0.05 0.05 0.01 2 1 -0.28 -0.18 -0.18 -0.20 -0.20 -0.08 0.25 0.14 0.23 3 1 0.05 0.16 0.20 -0.12 -0.03 0.08 -0.10 -0.23 -0.23 4 1 0.05 0.19 0.16 0.12 0.20 0.23 0.09 -0.13 -0.03 5 6 -0.03 -0.10 0.03 0.05 -0.01 0.05 0.04 -0.05 -0.01 6 1 0.14 0.25 -0.16 -0.09 0.03 -0.13 0.12 0.23 -0.20 7 1 -0.19 -0.04 0.13 0.10 0.23 -0.23 -0.12 0.08 0.03 8 1 -0.19 -0.09 0.22 -0.25 -0.23 0.14 -0.20 -0.08 0.20 9 6 -0.13 0.14 0.14 -0.04 0.01 -0.05 0.05 0.05 0.01 10 1 -0.10 0.13 0.13 0.20 -0.20 -0.08 -0.25 0.14 0.23 11 1 -0.10 0.05 0.08 0.12 -0.03 0.08 0.10 -0.23 -0.23 12 1 -0.10 0.08 0.05 -0.12 0.20 0.23 -0.09 -0.13 -0.03 13 6 -0.03 0.04 -0.10 -0.05 -0.01 0.05 -0.04 -0.05 -0.01 14 1 -0.19 0.22 -0.09 0.25 -0.23 0.14 0.20 -0.08 0.20 15 1 -0.19 0.14 -0.04 0.09 0.03 -0.13 -0.12 0.23 -0.20 16 1 0.14 -0.16 0.24 -0.10 0.23 -0.23 0.12 0.08 0.03 17 7 0.16 -0.12 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8276 1184.5295 1184.5295 Red. masses -- 1.1940 1.3048 1.3048 Frc consts -- 0.8172 1.0787 1.0787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.07 0.03 0.03 0.00 0.06 -0.06 2 1 0.00 0.11 -0.11 0.25 0.20 0.20 0.00 -0.11 0.11 3 1 0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 -0.21 -0.11 4 1 -0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 0.11 0.21 5 6 0.00 -0.05 -0.05 0.07 -0.03 0.03 0.00 -0.06 -0.06 6 1 0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 0.21 -0.11 7 1 -0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 -0.11 0.21 8 1 0.00 0.11 0.11 -0.25 -0.20 0.20 0.00 0.11 0.11 9 6 0.00 0.05 -0.05 -0.07 -0.03 -0.03 0.00 -0.06 0.06 10 1 0.00 -0.11 0.11 0.25 -0.20 -0.20 0.00 0.11 -0.11 11 1 0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 0.21 0.11 12 1 -0.22 0.11 0.23 0.00 0.19 0.12 0.23 -0.11 -0.21 13 6 0.00 0.05 0.05 0.07 0.03 -0.03 0.00 0.06 0.06 14 1 0.00 -0.11 -0.11 -0.25 0.20 -0.20 0.00 -0.11 -0.11 15 1 0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 -0.21 0.11 16 1 -0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 0.11 -0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6020 1305.6020 1305.6020 Red. masses -- 2.0670 2.0670 2.0670 Frc consts -- 2.0760 2.0760 2.0760 IR Inten -- 1.0810 1.0810 1.0810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.08 0.09 -0.04 -0.04 0.04 0.04 0.04 2 1 0.00 -0.21 0.20 -0.24 -0.21 -0.21 -0.05 -0.01 -0.01 3 1 -0.28 -0.20 -0.07 -0.07 0.12 0.28 -0.01 -0.05 -0.01 4 1 0.28 0.08 0.20 -0.08 0.28 0.12 -0.01 -0.01 -0.05 5 6 -0.02 0.06 -0.06 0.08 -0.05 -0.03 0.05 0.06 0.07 6 1 0.04 -0.11 0.17 0.11 0.17 -0.23 -0.27 -0.13 -0.07 7 1 0.04 -0.17 0.11 -0.22 0.14 0.06 0.19 0.19 -0.21 8 1 0.09 0.11 -0.11 -0.18 -0.02 0.26 -0.13 -0.27 -0.07 9 6 0.00 0.08 -0.08 0.07 -0.02 -0.02 0.07 0.05 0.05 10 1 0.00 -0.21 0.21 -0.13 0.08 0.08 -0.20 0.19 0.19 11 1 0.28 -0.20 -0.08 -0.03 0.01 -0.09 -0.07 -0.13 -0.27 12 1 -0.28 0.08 0.20 -0.03 -0.09 0.01 -0.07 -0.27 -0.13 13 6 0.02 0.06 -0.06 0.08 -0.03 -0.05 0.05 0.07 0.06 14 1 -0.10 0.11 -0.11 -0.18 0.26 -0.02 -0.13 -0.07 -0.27 15 1 -0.04 -0.11 0.17 -0.22 0.06 0.14 0.19 -0.21 0.19 16 1 -0.04 -0.17 0.11 0.11 -0.23 0.17 -0.27 -0.07 -0.13 17 7 0.00 -0.16 0.16 -0.18 0.09 0.09 -0.13 -0.13 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.5100 1455.5100 1455.5100 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4281 1.4281 1.4281 IR Inten -- 5.4544 5.4544 5.4544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.04 0.04 -0.03 -0.03 -0.03 2 1 0.00 0.02 -0.02 -0.34 -0.16 -0.16 0.23 0.11 0.11 3 1 0.02 0.01 0.00 -0.17 -0.33 -0.14 0.10 0.25 0.13 4 1 -0.02 0.00 -0.01 -0.17 -0.14 -0.33 0.10 0.13 0.25 5 6 0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 6 1 -0.17 -0.33 0.15 0.02 0.01 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.02 0.00 0.01 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.16 0.00 0.02 0.02 0.23 0.10 -0.11 9 6 0.00 0.00 0.00 -0.05 0.04 0.04 -0.03 0.03 0.03 10 1 0.00 0.02 -0.02 0.35 -0.16 -0.16 0.23 -0.10 -0.10 11 1 -0.02 0.01 0.00 0.17 -0.34 -0.15 0.10 -0.24 -0.13 12 1 0.02 0.00 -0.01 0.17 -0.15 -0.34 0.10 -0.13 -0.24 13 6 -0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 0.03 -0.03 14 1 0.34 -0.16 0.16 0.00 0.02 0.02 0.23 -0.11 0.10 15 1 0.17 -0.33 0.15 -0.02 0.01 0.00 0.10 -0.24 0.13 16 1 0.17 -0.15 0.33 0.02 0.00 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 -- 1487.4696 1487.4696 1487.4696 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3606 1.3606 1.3606 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.03 0.02 0.01 -0.01 -0.01 0.02 2 1 0.00 -0.25 0.26 -0.20 -0.13 -0.04 -0.05 0.15 -0.19 3 1 -0.07 0.14 0.19 0.29 0.12 -0.19 0.12 -0.07 -0.18 4 1 0.06 -0.18 -0.14 0.31 -0.25 0.07 0.03 0.07 0.12 5 6 0.00 0.02 0.02 0.01 -0.02 -0.01 -0.03 0.01 -0.02 6 1 -0.07 0.14 -0.19 -0.03 -0.12 0.07 0.31 0.07 0.25 7 1 0.07 -0.19 0.14 -0.12 0.18 -0.07 0.29 -0.19 -0.12 8 1 0.00 -0.26 -0.26 0.05 0.19 0.15 -0.20 -0.04 0.12 9 6 0.00 -0.02 0.02 0.03 0.02 0.01 0.01 -0.01 0.02 10 1 0.00 0.26 -0.25 0.20 -0.12 -0.04 0.05 0.15 -0.20 11 1 -0.06 -0.14 -0.18 -0.29 0.12 -0.19 -0.12 -0.07 -0.18 12 1 0.07 0.19 0.14 -0.31 -0.25 0.07 -0.03 0.07 0.12 13 6 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 0.03 0.01 -0.02 14 1 0.00 0.25 0.25 -0.05 0.20 0.16 0.20 -0.04 0.13 15 1 -0.07 -0.14 0.19 0.03 -0.12 0.07 -0.31 0.07 0.25 16 1 0.07 0.19 -0.14 0.12 0.19 -0.07 -0.29 -0.19 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.1918 1502.1918 1511.7825 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3750 1.3750 1.5850 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 -- 1532.3280 1532.3280 1532.3280 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4637 1.4637 1.4637 IR Inten -- 53.3726 53.3726 53.3726 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 2 1 0.23 0.11 0.11 0.00 -0.29 0.29 0.01 0.01 0.01 3 1 -0.31 -0.11 0.20 -0.05 0.20 0.24 0.00 0.00 0.01 4 1 -0.31 0.20 -0.12 0.05 -0.24 -0.20 0.00 0.01 0.00 5 6 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 6 1 -0.18 -0.19 0.00 0.17 0.06 0.12 0.19 -0.11 0.29 7 1 -0.24 0.27 -0.03 0.17 -0.12 -0.06 0.10 0.11 -0.22 8 1 0.15 0.23 0.09 -0.14 -0.07 0.07 -0.10 0.20 0.29 9 6 0.00 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 0.29 -0.22 0.10 0.10 11 1 -0.12 0.05 -0.06 0.05 0.20 0.24 0.29 -0.10 0.19 12 1 -0.12 -0.07 0.05 -0.05 -0.24 -0.20 0.29 0.19 -0.11 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 0.23 0.14 -0.07 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 -- 3087.3440 3087.3440 3087.3440 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7859 5.7859 5.7859 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 0.00 0.00 0.00 -0.24 0.23 0.23 -0.18 0.17 0.17 3 1 0.00 0.00 0.00 0.23 -0.24 0.23 0.16 -0.17 0.16 4 1 0.00 0.00 0.00 0.23 0.23 -0.24 0.16 0.16 -0.17 5 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.23 0.24 0.23 0.00 0.00 0.00 0.16 -0.17 -0.16 7 1 -0.23 -0.23 -0.24 -0.01 -0.01 -0.01 0.16 0.16 0.17 8 1 0.24 -0.23 0.23 0.00 0.00 0.00 -0.18 0.17 -0.17 9 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.01 10 1 0.00 0.00 0.00 0.24 0.23 0.23 -0.17 -0.16 -0.16 11 1 0.01 0.01 -0.01 -0.23 -0.25 0.23 0.16 0.17 -0.16 12 1 0.00 0.00 0.00 -0.23 0.23 -0.25 0.16 -0.16 0.17 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 0.00 0.00 0.00 -0.17 -0.17 0.17 15 1 0.23 0.25 0.23 -0.01 -0.01 -0.01 0.16 0.17 0.16 16 1 0.23 -0.23 -0.25 0.00 0.00 0.00 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 -- 3095.6298 3188.6178 3188.6178 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8295 6.6420 6.6420 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 0.02 0.01 -0.03 2 1 0.17 -0.16 -0.16 0.00 0.01 0.00 -0.12 0.12 0.11 3 1 -0.16 0.17 -0.16 0.20 -0.21 0.20 0.08 -0.08 0.07 4 1 -0.16 -0.16 0.17 -0.20 -0.20 0.21 -0.19 -0.19 0.20 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.04 -0.01 0.03 6 1 0.16 -0.17 -0.16 0.20 -0.21 -0.20 -0.07 0.07 0.08 7 1 0.16 0.16 0.17 -0.20 -0.20 -0.21 -0.18 -0.19 -0.20 8 1 -0.17 0.16 -0.16 0.00 0.00 0.01 -0.27 0.26 -0.26 9 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 -0.02 0.01 -0.03 10 1 0.17 0.16 0.16 0.00 0.00 0.01 0.12 0.12 0.11 11 1 -0.16 -0.17 0.16 0.20 0.21 -0.20 -0.08 -0.07 0.07 12 1 -0.16 0.16 -0.17 -0.20 0.20 -0.21 0.19 -0.19 0.19 13 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.04 -0.01 0.03 14 1 -0.17 -0.16 0.16 0.00 -0.01 0.00 0.27 0.26 -0.26 15 1 0.16 0.17 0.16 0.20 0.21 0.20 0.07 0.08 0.08 16 1 0.16 -0.16 -0.17 -0.20 0.20 0.21 0.18 -0.19 -0.19 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3188.6178 3189.5114 3189.5114 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6420 6.6537 6.6537 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.00 -0.03 0.03 0.04 -0.02 -0.02 2 1 -0.27 0.26 0.26 0.00 -0.01 0.01 -0.24 0.23 0.23 3 1 -0.18 0.20 -0.19 -0.20 0.21 -0.20 -0.11 0.12 -0.12 4 1 -0.06 -0.08 0.07 0.20 0.20 -0.21 -0.11 -0.12 0.12 5 6 -0.02 0.03 0.01 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 0.19 -0.19 -0.19 0.20 -0.21 -0.20 0.11 -0.12 -0.12 7 1 -0.07 -0.07 -0.07 -0.20 -0.20 -0.21 0.11 0.12 0.12 8 1 0.12 -0.11 0.12 0.00 0.01 0.01 0.24 -0.23 0.23 9 6 -0.04 -0.03 -0.01 0.00 0.03 -0.03 0.04 0.02 0.02 10 1 0.27 0.26 0.26 0.00 0.01 -0.01 -0.24 -0.23 -0.23 11 1 0.18 0.19 -0.19 -0.20 -0.21 0.20 -0.11 -0.12 0.12 12 1 0.07 -0.08 0.08 0.20 -0.20 0.21 -0.11 0.12 -0.12 13 6 0.02 0.03 0.01 0.00 -0.03 -0.03 -0.04 -0.02 0.02 14 1 -0.12 -0.11 0.12 0.00 -0.01 -0.01 0.24 0.23 -0.23 15 1 -0.19 -0.20 -0.19 0.20 0.21 0.20 0.11 0.12 0.12 16 1 0.08 -0.07 -0.08 -0.20 0.20 0.21 0.11 -0.12 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.3782 3194.3782 3194.3782 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6661 6.6661 6.6661 IR Inten -- 0.7924 0.7924 0.7924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.03 -0.01 0.04 -0.02 0.05 -0.02 2 1 0.19 -0.18 -0.18 0.18 -0.17 -0.17 0.14 -0.12 -0.14 3 1 0.06 -0.07 0.07 -0.05 0.04 -0.04 0.27 -0.28 0.27 4 1 0.13 0.13 -0.13 0.20 0.21 -0.22 -0.15 -0.14 0.15 5 6 -0.03 0.01 -0.03 0.01 0.03 0.04 -0.03 0.04 0.00 6 1 0.05 -0.05 -0.06 0.19 -0.19 -0.18 0.21 -0.22 -0.21 7 1 0.15 0.16 0.16 -0.24 -0.23 -0.25 -0.03 -0.02 -0.02 8 1 0.21 -0.20 0.20 -0.06 0.06 -0.05 0.20 -0.19 0.20 9 6 -0.04 -0.03 -0.02 0.02 -0.01 0.03 0.00 0.04 -0.03 10 1 0.27 0.26 0.26 -0.12 -0.12 -0.11 -0.03 -0.02 -0.04 11 1 0.16 0.17 -0.17 0.08 0.07 -0.07 -0.22 -0.23 0.22 12 1 0.09 -0.11 0.10 -0.17 0.18 -0.19 0.20 -0.20 0.21 13 6 -0.04 -0.03 0.01 -0.02 0.03 0.04 0.01 0.03 0.01 14 1 0.25 0.24 -0.24 0.12 0.12 -0.11 -0.10 -0.09 0.10 15 1 0.17 0.18 0.18 -0.16 -0.16 -0.15 -0.16 -0.16 -0.16 16 1 0.07 -0.08 -0.07 0.26 -0.26 -0.28 0.08 -0.07 -0.08 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 -- 390.90959 390.90959 390.90959 X -0.48564 0.87416 0.00000 Y 0.87416 0.48564 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61677 4.61677 4.61677 Zero-point vibrational energy 431038.7 (Joules/Mol) 103.02073 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.69 421.23 421.23 421.23 520.64 (Kelvin) 520.64 656.46 656.46 656.46 1058.45 1353.23 1353.23 1353.23 1550.75 1550.75 1550.75 1704.27 1704.27 1878.47 1878.47 1878.47 2094.15 2094.15 2094.15 2140.13 2140.13 2140.13 2161.32 2161.32 2175.12 2204.68 2204.68 2204.68 4441.99 4441.99 4441.99 4453.92 4587.70 4587.70 4587.70 4588.99 4588.99 4595.99 4595.99 4595.99 Zero-point correction= 0.164174 (Hartree/Particle) Thermal correction to Energy= 0.170794 Thermal correction to Enthalpy= 0.171738 Thermal correction to Gibbs Free Energy= 0.137627 Sum of electronic and zero-point Energies= -214.017110 Sum of electronic and thermal Energies= -214.010490 Sum of electronic and thermal Enthalpies= -214.009546 Sum of electronic and thermal Free Energies= -214.043658 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.175 24.809 71.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.397 18.848 12.313 Vibration 1 0.633 1.855 2.239 Vibration 2 0.688 1.687 1.458 Vibration 3 0.688 1.687 1.458 Vibration 4 0.688 1.687 1.458 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.814 1.347 0.777 Vibration 8 0.814 1.347 0.777 Vibration 9 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.496956D-63 -63.303682 -145.762114 Total V=0 0.162536D+13 12.210950 28.116752 Vib (Bot) 0.271883D-74 -74.565617 -171.693679 Vib (Bot) 1 0.106034D+01 0.025445 0.058588 Vib (Bot) 2 0.652205D+00 -0.185616 -0.427396 Vib (Bot) 3 0.652205D+00 -0.185616 -0.427396 Vib (Bot) 4 0.652205D+00 -0.185616 -0.427396 Vib (Bot) 5 0.505883D+00 -0.295949 -0.681449 Vib (Bot) 6 0.505883D+00 -0.295949 -0.681449 Vib (Bot) 7 0.373937D+00 -0.427201 -0.983667 Vib (Bot) 8 0.373937D+00 -0.427201 -0.983667 Vib (Bot) 9 0.373937D+00 -0.427201 -0.983667 Vib (V=0) 0.889231D+01 0.949014 2.185187 Vib (V=0) 1 0.167231D+01 0.223318 0.514208 Vib (V=0) 2 0.132181D+01 0.121169 0.279002 Vib (V=0) 3 0.132181D+01 0.121169 0.279002 Vib (V=0) 4 0.132181D+01 0.121169 0.279002 Vib (V=0) 5 0.121128D+01 0.083244 0.191677 Vib (V=0) 6 0.121128D+01 0.083244 0.191677 Vib (V=0) 7 0.112436D+01 0.050907 0.117217 Vib (V=0) 8 0.112436D+01 0.050907 0.117217 Vib (V=0) 9 0.112436D+01 0.050907 0.117217 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729088D+04 3.862780 8.894379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030044 -0.000030044 -0.000030044 2 1 0.000003974 -0.000008964 -0.000008964 3 1 -0.000008964 0.000003974 -0.000008964 4 1 -0.000008964 -0.000008964 0.000003974 5 6 0.000030044 0.000030044 -0.000030044 6 1 0.000008964 -0.000003974 -0.000008964 7 1 0.000008964 0.000008964 0.000003974 8 1 -0.000003974 0.000008964 -0.000008964 9 6 -0.000030044 0.000030044 0.000030044 10 1 0.000003974 0.000008964 0.000008964 11 1 -0.000008964 -0.000003974 0.000008964 12 1 -0.000008964 0.000008964 -0.000003974 13 6 0.000030044 -0.000030044 0.000030044 14 1 -0.000003974 -0.000008964 0.000008964 15 1 0.000008964 0.000003974 0.000008964 16 1 0.000008964 -0.000008964 -0.000003974 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030044 RMS 0.000015935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00136 0.00347 0.00347 0.00347 0.01078 Eigenvalues --- 0.01078 0.01717 0.01717 0.01717 0.05294 Eigenvalues --- 0.06387 0.06387 0.06387 0.06874 0.06874 Eigenvalues --- 0.06874 0.07909 0.07909 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13248 Eigenvalues --- 0.13248 0.19574 0.19574 0.19574 0.23923 Eigenvalues --- 0.42164 0.42164 0.42164 0.61820 0.67041 Eigenvalues --- 0.67041 0.67041 0.77903 0.77903 0.77903 Eigenvalues --- 0.90619 0.90619 0.90619 0.94094 0.94094 Angle between quadratic step and forces= 44.50 degrees. ClnCor: largest displacement from symmetrization is 5.30D-12 for atom 12. 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 1.64698 -0.00003 0.00000 -0.00014 -0.00014 1.64684 Y1 1.64698 -0.00003 0.00000 -0.00014 -0.00014 1.64684 Z1 1.64698 -0.00003 0.00000 -0.00014 -0.00014 1.64684 X2 0.44044 0.00000 0.00000 -0.00011 -0.00011 0.44033 Y2 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 Z2 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 X3 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 Y3 0.44044 0.00000 0.00000 -0.00011 -0.00011 0.44033 Z3 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 X4 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 Y4 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 Z4 0.44044 0.00000 0.00000 -0.00011 -0.00011 0.44033 X5 -1.64698 0.00003 0.00000 0.00014 0.00014 -1.64684 Y5 -1.64698 0.00003 0.00000 0.00014 0.00014 -1.64684 Z5 1.64698 -0.00003 0.00000 -0.00014 -0.00014 1.64684 X6 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 Y6 -0.44044 0.00000 0.00000 0.00011 0.00011 -0.44033 Z6 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 X7 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 Y7 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 Z7 0.44044 0.00000 0.00000 -0.00011 -0.00011 0.44033 X8 -0.44044 0.00000 0.00000 0.00011 0.00011 -0.44033 Y8 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 Z8 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 X9 1.64698 -0.00003 0.00000 -0.00014 -0.00014 1.64684 Y9 -1.64698 0.00003 0.00000 0.00014 0.00014 -1.64684 Z9 -1.64698 0.00003 0.00000 0.00014 0.00014 -1.64684 X10 0.44044 0.00000 0.00000 -0.00011 -0.00011 0.44033 Y10 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 Z10 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 X11 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 Y11 -0.44044 0.00000 0.00000 0.00011 0.00011 -0.44033 Z11 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 X12 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 Y12 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 Z12 -0.44044 0.00000 0.00000 0.00011 0.00011 -0.44033 X13 -1.64698 0.00003 0.00000 0.00014 0.00014 -1.64684 Y13 1.64698 -0.00003 0.00000 -0.00014 -0.00014 1.64684 Z13 -1.64698 0.00003 0.00000 0.00014 0.00014 -1.64684 X14 -0.44044 0.00000 0.00000 0.00011 0.00011 -0.44033 Y14 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 Z14 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 X15 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 Y15 0.44044 0.00000 0.00000 -0.00011 -0.00011 0.44033 Z15 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 X16 -2.82776 0.00001 0.00000 0.00016 0.00016 -2.82760 Y16 2.82776 -0.00001 0.00000 -0.00016 -0.00016 2.82760 Z16 -0.44044 0.00000 0.00000 0.00011 0.00011 -0.44033 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.022200D-08 Optimization completed. -- Stationary point found. 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 14:09:40 2018.