Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11024. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\xl8217\Desktop\BH3\project\[N(CH3)4]FRE.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ [N(CH3)4]frequency ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50956 H -0.8933 -0.51575 1.86243 H 0.8933 -0.51575 1.86243 H 0. 1.0315 1.86243 C 0. -1.42323 -0.50319 H -0.8933 -1.92783 -0.13456 H 0. -1.41208 -1.59331 H 0.8933 -1.92783 -0.13456 C 1.23255 0.71161 -0.50319 H 1.2229 0.70604 -1.59331 H 1.2229 1.73754 -0.13456 H 2.1162 0.19029 -0.13456 C -1.23255 0.71161 -0.50319 H -2.1162 0.19029 -0.13456 H -1.2229 1.73754 -0.13456 H -1.2229 0.70604 -1.59331 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509560 2 1 0 -0.893303 -0.515749 1.862427 3 1 0 0.893303 -0.515749 1.862427 4 1 0 0.000000 1.031497 1.862427 5 6 0 0.000000 -1.423226 -0.503187 6 1 0 -0.893303 -1.927829 -0.134557 7 1 0 0.000000 -1.412081 -1.593314 8 1 0 0.893303 -1.927829 -0.134557 9 6 0 1.232550 0.711613 -0.503187 10 1 0 1.222898 0.706040 -1.593314 11 1 0 1.222898 1.737538 -0.134557 12 1 0 2.116201 0.190292 -0.134557 13 6 0 -1.232550 0.711613 -0.503187 14 1 0 -2.116201 0.190292 -0.134557 15 1 0 -1.222898 1.737538 -0.134557 16 1 0 -1.222898 0.706040 -1.593314 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090184 0.000000 3 H 1.090184 1.786605 0.000000 4 H 1.090184 1.786605 1.786605 0.000000 5 C 2.465101 2.686565 2.686565 3.409076 0.000000 6 H 2.686565 2.445796 3.028841 3.680156 1.090184 7 H 3.409076 3.680156 3.680156 4.232401 1.090184 8 H 2.686565 3.028841 2.445796 3.680156 1.090184 9 C 2.465101 3.409076 2.686565 2.686565 2.465101 10 H 3.409076 4.232401 3.680156 3.680156 2.686565 11 H 2.686565 3.680156 3.028841 2.445796 3.409076 12 H 2.686565 3.680156 2.445796 3.028841 2.686565 13 C 2.465101 2.686565 3.409076 2.686565 2.465101 14 H 2.686565 2.445796 3.680156 3.028841 2.686565 15 H 2.686565 3.028841 3.680156 2.445796 3.409076 16 H 3.409076 3.680156 4.232401 3.680156 2.686565 17 N 1.509560 2.128995 2.128995 2.128995 1.509560 6 7 8 9 10 6 H 0.000000 7 H 1.786605 0.000000 8 H 1.786605 1.786605 0.000000 9 C 3.409076 2.686565 2.686565 0.000000 10 H 3.680156 2.445796 3.028841 1.090184 0.000000 11 H 4.232401 3.680156 3.680156 1.090184 1.786605 12 H 3.680156 3.028841 2.445796 1.090184 1.786605 13 C 2.686565 2.686565 3.409076 2.465101 2.686565 14 H 2.445796 3.028841 3.680156 3.409076 3.680156 15 H 3.680156 3.680156 4.232401 2.686565 3.028841 16 H 3.028841 2.445796 3.680156 2.686565 2.445796 17 N 2.128995 2.128995 2.128995 1.509560 2.128995 11 12 13 14 15 11 H 0.000000 12 H 1.786605 0.000000 13 C 2.686565 3.409076 0.000000 14 H 3.680156 4.232401 1.090184 0.000000 15 H 2.445796 3.680156 1.090184 1.786605 0.000000 16 H 3.028841 3.680156 1.090184 1.786605 1.786605 17 N 2.128995 2.128995 1.509560 2.128995 2.128995 16 17 16 H 0.000000 17 N 2.128995 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 0.871545 0.871545 0.871545 2 1 0 0.233059 1.496380 1.496380 3 1 0 1.496380 0.233059 1.496380 4 1 0 1.496380 1.496380 0.233059 5 6 0 -0.871545 -0.871545 0.871545 6 1 0 -1.496380 -0.233059 1.496380 7 1 0 -1.496380 -1.496380 0.233059 8 1 0 -0.233059 -1.496380 1.496380 9 6 0 0.871545 -0.871545 -0.871545 10 1 0 0.233059 -1.496380 -1.496380 11 1 0 1.496380 -0.233059 -1.496380 12 1 0 1.496380 -1.496380 -0.233059 13 6 0 -0.871545 0.871545 -0.871545 14 1 0 -1.496380 1.496380 -0.233059 15 1 0 -0.233059 1.496380 -1.496380 16 1 0 -1.496380 0.233059 -1.496380 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167940 4.6167940 4.6167940 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 213.0770202280 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326591 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.78D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.35D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.43D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.07D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.43D-14 4.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19637 -0.92552 -0.92552 -0.92552 -0.80745 Alpha occ. eigenvalues -- -0.69893 -0.69893 -0.69893 -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 -- -0.13308 -0.06867 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00430 -0.00430 -0.00430 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29159 0.29159 0.29159 0.29674 Alpha virt. eigenvalues -- 0.29674 0.37121 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67851 0.67851 0.67851 0.67956 Alpha virt. eigenvalues -- 0.72994 0.73114 0.73114 0.73114 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27489 1.27489 1.27489 1.30283 Alpha virt. eigenvalues -- 1.30283 1.30283 1.58806 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63905 1.63905 1.69265 1.69265 Alpha virt. eigenvalues -- 1.69265 1.82224 1.82224 1.82224 1.83657 Alpha virt. eigenvalues -- 1.86844 1.86844 1.86844 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92352 1.92352 2.10499 Alpha virt. eigenvalues -- 2.10499 2.10499 2.21822 2.21822 2.21822 Alpha virt. eigenvalues -- 2.40718 2.40718 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47221 2.47829 2.47829 2.47829 2.66403 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71255 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75260 2.75260 2.95978 3.03758 3.03758 Alpha virt. eigenvalues -- 3.03758 3.20520 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23321 3.32437 3.32437 3.96292 Alpha virt. eigenvalues -- 4.31120 4.33167 4.33167 4.33167 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 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 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -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 0.00160 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -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 -0.00002 0.00009 0.00002 0.00004 20 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 24 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 25 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 29 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 30 3PZ 0.00002 -0.00008 -0.00011 -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 -0.00037 0.00021 -0.00021 0.00021 35 2PZ -0.00016 0.00021 -0.00037 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 0.00160 -0.00002 0.00002 0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00436 -0.00436 0.00445 -0.00457 41 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 44 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 47 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 48 3PX -0.00004 0.00002 -0.00009 -0.00002 -0.00004 49 3PY -0.00002 -0.00011 0.00008 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 53 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 0.00008 -0.00011 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 -0.00002 -0.00009 0.00002 -0.00004 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 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0.19125 -0.05055 0.34181 114 3PY -0.22315 -0.27540 0.20937 -0.05351 0.31578 115 3PZ 0.20937 0.27540 -0.22315 0.04017 -0.31775 116 16 H 1S -0.36250 -0.22529 -0.22529 0.30627 0.24285 117 2S -0.22204 -0.14621 -0.14621 0.26307 0.20859 118 3PX -0.27540 -0.22315 -0.20937 0.25509 0.19367 119 3PY -0.26637 -0.19125 -0.19125 0.27075 0.21468 120 3PZ -0.27540 -0.20937 -0.22315 0.24672 0.20423 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.02407 0.00000 0.00000 0.00000 124 2PY 0.02407 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.02407 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.51091 0.00000 0.00000 0.00000 128 3PY -0.51091 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.51091 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.02703 -0.18275 131 4YY 0.00000 0.00000 0.00000 0.14476 0.11478 132 4ZZ 0.00000 0.00000 0.00000 -0.17178 0.06797 133 4XY 0.00000 0.00000 -0.27769 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0.11236 0.10734 17 2S 0.02938 0.18071 -0.12284 -0.12284 -0.31385 18 3PX 0.08154 -0.07200 0.11072 0.11072 0.14680 19 3PY -0.04840 0.08227 -0.05149 -0.10402 -0.10840 20 3PZ -0.04840 0.08227 -0.10402 -0.05149 -0.10840 21 3 H 1S 0.15528 -0.09958 0.10734 0.11236 0.11236 22 2S 0.02938 0.18071 -0.31385 -0.12284 -0.12284 23 3PX -0.04840 0.08227 -0.10840 -0.10402 -0.05149 24 3PY 0.08154 -0.07200 0.14680 0.11072 0.11072 25 3PZ -0.04840 0.08227 -0.10840 -0.05149 -0.10402 26 4 H 1S 0.15528 -0.09958 0.11236 0.10734 0.11236 27 2S 0.02938 0.18071 -0.12284 -0.31385 -0.12284 28 3PX -0.04840 0.08227 -0.10402 -0.10840 -0.05149 29 3PY -0.04840 0.08227 -0.05149 -0.10840 -0.10402 30 3PZ 0.08154 -0.07200 0.11072 0.14680 0.11072 31 5 C 1S -0.09711 0.20465 0.25707 -0.25707 0.25707 32 2S 0.66407 -1.34357 -1.26369 1.26369 -1.26369 33 2PX 0.02252 -0.02110 -0.02662 0.02662 0.03756 34 2PY 0.02252 -0.02110 0.03756 0.02662 -0.02662 35 2PZ -0.02252 0.02110 0.02662 0.03756 0.02662 36 3S -0.79973 -1.16641 -1.33813 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-0.11236 0.11236 -0.10734 57 2S 0.02938 0.18071 0.12284 -0.12284 0.31385 58 3PX -0.08154 0.07200 0.11072 -0.11072 0.14680 59 3PY 0.04840 -0.08227 -0.05149 0.10402 -0.10840 60 3PZ -0.04840 0.08227 0.10402 -0.05149 0.10840 61 9 C 1S -0.09711 0.20465 0.25707 0.25707 -0.25707 62 2S 0.66407 -1.34357 -1.26369 -1.26369 1.26369 63 2PX -0.02252 0.02110 0.02662 0.02662 0.03756 64 2PY 0.02252 -0.02110 0.03756 -0.02662 0.02662 65 2PZ 0.02252 -0.02110 -0.02662 0.03756 0.02662 66 3S -0.79973 -1.16641 -1.33813 -1.33813 1.33813 67 3PX 0.20953 0.05604 -0.00741 -0.00741 -0.34682 68 3PY -0.20953 -0.05604 -0.34682 0.00741 -0.00741 69 3PZ -0.20953 -0.05604 0.00741 -0.34682 -0.00741 70 4XX -0.41113 0.92673 1.04824 1.04824 -1.01664 71 4YY -0.41113 0.92673 1.01664 1.04824 -1.04824 72 4ZZ -0.41113 0.92673 1.04824 1.01664 -1.04824 73 4XY -0.12990 -0.01673 0.08015 -0.02693 -0.08015 74 4XZ -0.12990 -0.01673 -0.02693 0.08015 -0.08015 75 4YZ 0.12990 0.01673 -0.08015 -0.08015 -0.02693 76 10 H 1S 0.15528 -0.09958 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0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 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 -0.00027 0.00142 0.00165 0.00165 107 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 108 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 112 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 113 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 114 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 115 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 117 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 118 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 120 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 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 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -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 121 122 123 124 125 121 17 N 1S 2.05981 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53108 124 2PY 0.00000 0.00000 0.00000 0.53108 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53108 126 3S -0.03896 0.38782 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15968 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15968 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15968 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64214 127 3PX 0.00000 0.18067 128 3PY 0.00000 0.00000 0.18067 129 3PZ 0.00000 0.00000 0.00000 0.18067 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 0.69483 3 2PX 0.69691 4 2PY 0.69691 5 2PZ 0.69691 6 3S 0.60782 7 3PX 0.27019 8 3PY 0.27019 9 3PZ 0.27019 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28073 18 3PX 0.00345 19 3PY 0.00420 20 3PZ 0.00420 21 3 H 1S 0.52576 22 2S 0.28073 23 3PX 0.00420 24 3PY 0.00345 25 3PZ 0.00420 26 4 H 1S 0.52576 27 2S 0.28073 28 3PX 0.00420 29 3PY 0.00420 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69691 34 2PY 0.69691 35 2PZ 0.69691 36 3S 0.60782 37 3PX 0.27019 38 3PY 0.27019 39 3PZ 0.27019 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28073 48 3PX 0.00420 49 3PY 0.00345 50 3PZ 0.00420 51 7 H 1S 0.52576 52 2S 0.28073 53 3PX 0.00420 54 3PY 0.00420 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28073 58 3PX 0.00345 59 3PY 0.00420 60 3PZ 0.00420 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.69691 64 2PY 0.69691 65 2PZ 0.69691 66 3S 0.60782 67 3PX 0.27019 68 3PY 0.27019 69 3PZ 0.27019 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28073 78 3PX 0.00345 79 3PY 0.00420 80 3PZ 0.00420 81 11 H 1S 0.52576 82 2S 0.28073 83 3PX 0.00420 84 3PY 0.00345 85 3PZ 0.00420 86 12 H 1S 0.52576 87 2S 0.28073 88 3PX 0.00420 89 3PY 0.00420 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.69691 94 2PY 0.69691 95 2PZ 0.69691 96 3S 0.60782 97 3PX 0.27019 98 3PY 0.27019 99 3PZ 0.27019 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28073 108 3PX 0.00420 109 3PY 0.00420 110 3PZ 0.00345 111 15 H 1S 0.52576 112 2S 0.28073 113 3PX 0.00345 114 3PY 0.00420 115 3PZ 0.00420 116 16 H 1S 0.52576 117 2S 0.28073 118 3PX 0.00420 119 3PY 0.00345 120 3PZ 0.00420 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82464 124 2PY 0.82464 125 2PZ 0.82464 126 3S 0.88678 127 3PX 0.41443 128 3PY 0.41443 129 3PZ 0.41443 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 4.928626 0.390114 0.390114 0.390114 -0.045881 -0.002988 2 H 0.390114 0.499872 -0.023034 -0.023034 -0.002988 0.003156 3 H 0.390114 -0.023034 0.499872 -0.023034 -0.002988 -0.000389 4 H 0.390114 -0.023034 -0.023034 0.499872 0.003861 0.000011 5 C -0.045881 -0.002988 -0.002988 0.003861 4.928626 0.390114 6 H -0.002988 0.003156 -0.000389 0.000011 0.390114 0.499872 7 H 0.003861 0.000011 0.000011 -0.000192 0.390114 -0.023034 8 H -0.002988 -0.000389 0.003156 0.000011 0.390114 -0.023034 9 C -0.045881 0.003861 -0.002988 -0.002988 -0.045881 0.003861 10 H 0.003861 -0.000192 0.000011 0.000011 -0.002988 0.000011 11 H -0.002988 0.000011 -0.000389 0.003156 0.003861 -0.000192 12 H -0.002988 0.000011 0.003156 -0.000389 -0.002988 0.000011 13 C -0.045881 -0.002988 0.003861 -0.002988 -0.045881 -0.002988 14 H -0.002988 0.003156 0.000011 -0.000389 -0.002988 0.003156 15 H -0.002988 -0.000389 0.000011 0.003156 0.003861 0.000011 16 H 0.003861 0.000011 -0.000192 0.000011 -0.002988 -0.000389 17 N 0.240624 -0.028835 -0.028835 -0.028835 0.240624 -0.028835 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045881 0.003861 -0.002988 -0.002988 2 H 0.000011 -0.000389 0.003861 -0.000192 0.000011 0.000011 3 H 0.000011 0.003156 -0.002988 0.000011 -0.000389 0.003156 4 H -0.000192 0.000011 -0.002988 0.000011 0.003156 -0.000389 5 C 0.390114 0.390114 -0.045881 -0.002988 0.003861 -0.002988 6 H -0.023034 -0.023034 0.003861 0.000011 -0.000192 0.000011 7 H 0.499872 -0.023034 -0.002988 0.003156 0.000011 -0.000389 8 H -0.023034 0.499872 -0.002988 -0.000389 0.000011 0.003156 9 C -0.002988 -0.002988 4.928626 0.390114 0.390114 0.390114 10 H 0.003156 -0.000389 0.390114 0.499872 -0.023034 -0.023034 11 H 0.000011 0.000011 0.390114 -0.023034 0.499872 -0.023034 12 H -0.000389 0.003156 0.390114 -0.023034 -0.023034 0.499872 13 C -0.002988 0.003861 -0.045881 -0.002988 -0.002988 0.003861 14 H -0.000389 0.000011 0.003861 0.000011 0.000011 -0.000192 15 H 0.000011 -0.000192 -0.002988 -0.000389 0.003156 0.000011 16 H 0.003156 0.000011 -0.002988 0.003156 -0.000389 0.000011 17 N -0.028835 -0.028835 0.240624 -0.028835 -0.028835 -0.028835 13 14 15 16 17 1 C -0.045881 -0.002988 -0.002988 0.003861 0.240624 2 H -0.002988 0.003156 -0.000389 0.000011 -0.028835 3 H 0.003861 0.000011 0.000011 -0.000192 -0.028835 4 H -0.002988 -0.000389 0.003156 0.000011 -0.028835 5 C -0.045881 -0.002988 0.003861 -0.002988 0.240624 6 H -0.002988 0.003156 0.000011 -0.000389 -0.028835 7 H -0.002988 -0.000389 0.000011 0.003156 -0.028835 8 H 0.003861 0.000011 -0.000192 0.000011 -0.028835 9 C -0.045881 0.003861 -0.002988 -0.002988 0.240624 10 H -0.002988 0.000011 -0.000389 0.003156 -0.028835 11 H -0.002988 0.000011 0.003156 -0.000389 -0.028835 12 H 0.003861 -0.000192 0.000011 0.000011 -0.028835 13 C 4.928626 0.390114 0.390114 0.390114 0.240624 14 H 0.390114 0.499872 -0.023034 -0.023034 -0.028835 15 H 0.390114 -0.023034 0.499872 -0.023034 -0.028835 16 H 0.390114 -0.023034 -0.023034 0.499872 -0.028835 17 N 0.240624 -0.028835 -0.028835 -0.028835 6.780911 Mulliken charges: 1 1 C -0.195603 2 H 0.181650 3 H 0.181650 4 H 0.181650 5 C -0.195603 6 H 0.181650 7 H 0.181650 8 H 0.181650 9 C -0.195603 10 H 0.181650 11 H 0.181650 12 H 0.181650 13 C -0.195603 14 H 0.181650 15 H 0.181650 16 H 0.181650 17 N -0.397392 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349348 5 C 0.349348 9 C 0.349348 13 C 0.349348 17 N -0.397392 APT charges: 1 1 C 0.190558 2 H 0.049948 3 H 0.049948 4 H 0.049948 5 C 0.190558 6 H 0.049948 7 H 0.049948 8 H 0.049948 9 C 0.190558 10 H 0.049948 11 H 0.049948 12 H 0.049948 13 C 0.190558 14 H 0.049948 15 H 0.049948 16 H 0.049948 17 N -0.361605 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340401 5 C 0.340401 9 C 0.340401 13 C 0.340401 17 N -0.361605 Electronic spatial extent (au): = 447.1662 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= -25.8370 YY= -25.8370 ZZ= -25.8370 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= 0.9855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1111 YYYY= -181.1111 ZZZZ= -181.1111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9882 XXZZ= -53.9882 YYZZ= -53.9882 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130770202280D+02 E-N=-9.116140246407D+02 KE= 2.120105735599D+02 Symmetry A KE= 8.621745014975D+01 Symmetry B1 KE= 4.193104113673D+01 Symmetry B2 KE= 4.193104113673D+01 Symmetry B3 KE= 4.193104113673D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648788 21.960541 2 (T2)--O -10.414367 15.884884 3 (T2)--O -10.414367 15.884884 4 (T2)--O -10.414367 15.884884 5 (A1)--O -10.414348 15.880954 6 (A1)--O -1.196365 1.779316 7 (T2)--O -0.925522 1.425001 8 (T2)--O -0.925522 1.425001 9 (T2)--O -0.925522 1.425001 10 (A1)--O -0.807447 1.477588 11 (T2)--O -0.698927 1.209642 12 (T2)--O -0.698927 1.209642 13 (T2)--O -0.698927 1.209642 14 (E)--O -0.622463 1.005163 15 (E)--O -0.622463 1.005163 16 (T1)--O -0.580349 1.123474 17 (T1)--O -0.580349 1.123474 18 (T1)--O -0.580349 1.123474 19 (T2)--O -0.579322 1.322519 20 (T2)--O -0.579322 1.322519 21 (T2)--O -0.579322 1.322519 22 (A1)--V -0.133076 1.098089 23 (A1)--V -0.068668 1.893745 24 (T2)--V -0.066634 1.237461 25 (T2)--V -0.066634 1.237461 26 (T2)--V -0.066634 1.237461 27 (T2)--V -0.026340 1.422976 28 (T2)--V -0.026340 1.422976 29 (T2)--V -0.026340 1.422976 30 (E)--V -0.011619 0.925485 31 (E)--V -0.011619 0.925485 32 (T2)--V -0.004298 1.250316 33 (T2)--V -0.004298 1.250316 34 (T2)--V -0.004298 1.250316 35 (T1)--V 0.038864 1.082414 36 (T1)--V 0.038864 1.082414 37 (T1)--V 0.038864 1.082414 38 (T2)--V 0.291593 1.860481 39 (T2)--V 0.291593 1.860481 40 (T2)--V 0.291593 1.860481 41 (E)--V 0.296744 1.612328 42 (E)--V 0.296744 1.612328 43 (A1)--V 0.371209 2.561674 44 (T2)--V 0.448391 1.799616 45 (T2)--V 0.448391 1.799616 46 (T2)--V 0.448391 1.799616 47 (T2)--V 0.548196 2.690246 48 (T2)--V 0.548196 2.690246 49 (T2)--V 0.548196 2.690246 50 (T1)--V 0.624786 2.184334 51 (T1)--V 0.624786 2.184334 52 (T1)--V 0.624786 2.184334 53 (T1)--V 0.678511 2.039190 54 (T1)--V 0.678511 2.039190 55 (T1)--V 0.678511 2.039190 56 (A1)--V 0.679560 2.464507 57 (A1)--V 0.729941 2.008983 58 (T2)--V 0.731144 2.542642 59 (T2)--V 0.731144 2.542642 60 (T2)--V 0.731144 2.542642 61 (E)--V 0.738251 2.409705 62 (E)--V 0.738251 2.409705 63 (T2)--V 0.779148 2.514949 64 (T2)--V 0.779148 2.514949 65 (T2)--V 0.779148 2.514949 66 (E)--V 1.035906 2.366736 67 (E)--V 1.035906 2.366736 68 (T2)--V 1.274887 2.475792 69 (T2)--V 1.274887 2.475792 70 (T2)--V 1.274887 2.475792 71 (T1)--V 1.302833 2.559887 72 (T1)--V 1.302833 2.559887 73 (T1)--V 1.302833 2.559887 74 (A1)--V 1.588056 3.270593 75 (T2)--V 1.618695 3.118676 76 (T2)--V 1.618695 3.118676 77 (T2)--V 1.618695 3.118676 78 (E)--V 1.639045 2.948472 79 (E)--V 1.639045 2.948472 80 (T2)--V 1.692649 3.372147 81 (T2)--V 1.692649 3.372147 82 (T2)--V 1.692649 3.372147 83 (T1)--V 1.822237 2.892481 84 (T1)--V 1.822237 2.892481 85 (T1)--V 1.822237 2.892481 86 (A2)--V 1.836575 2.834225 87 (T2)--V 1.868440 3.234548 88 (T2)--V 1.868440 3.234548 89 (T2)--V 1.868440 3.234548 90 (A1)--V 1.905958 3.698373 91 (T1)--V 1.913139 3.202403 92 (T1)--V 1.913139 3.202403 93 (T1)--V 1.913139 3.202403 94 (E)--V 1.923518 3.138710 95 (E)--V 1.923518 3.138710 96 (T2)--V 2.104987 3.465432 97 (T2)--V 2.104987 3.465432 98 (T2)--V 2.104987 3.465432 99 (T1)--V 2.218220 3.347325 100 (T1)--V 2.218220 3.347325 101 (T1)--V 2.218220 3.347325 102 (E)--V 2.407179 3.679599 103 (E)--V 2.407179 3.679599 104 (T2)--V 2.441378 3.627516 105 (T2)--V 2.441378 3.627516 106 (T2)--V 2.441378 3.627516 107 (A1)--V 2.472212 3.568468 108 (T2)--V 2.478293 3.769384 109 (T2)--V 2.478293 3.769384 110 (T2)--V 2.478293 3.769384 111 (T1)--V 2.664028 3.788383 112 (T1)--V 2.664028 3.788383 113 (T1)--V 2.664028 3.788383 114 (E)--V 2.712551 4.020380 115 (E)--V 2.712551 4.020380 116 (T2)--V 2.752605 4.201445 117 (T2)--V 2.752605 4.201445 118 (T2)--V 2.752605 4.201445 119 (A1)--V 2.959781 4.909471 120 (T2)--V 3.037583 4.951252 121 (T2)--V 3.037583 4.951252 122 (T2)--V 3.037583 4.951252 123 (T1)--V 3.205200 5.056526 124 (T1)--V 3.205200 5.056526 125 (T1)--V 3.205200 5.056526 126 (T2)--V 3.233211 5.098910 127 (T2)--V 3.233211 5.098910 128 (T2)--V 3.233211 5.098910 129 (E)--V 3.324366 5.146995 130 (E)--V 3.324366 5.146995 131 (A1)--V 3.962919 10.540484 132 (A1)--V 4.311199 10.095622 133 (T2)--V 4.331674 10.115363 134 (T2)--V 4.331674 10.115363 135 (T2)--V 4.331674 10.115363 Total kinetic energy from orbitals= 2.120105735599D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.546 0.000 63.546 0.000 0.000 63.546 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]frequency 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 -10.29169 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10832 4 C 1 S Ryd( 4S) 0.00001 4.13159 5 C 1 px Val( 2p) 1.11808 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48238 7 C 1 py Val( 2p) 1.11808 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48238 9 C 1 pz Val( 2p) 1.11808 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48238 11 C 1 dxy Ryd( 3d) 0.00114 2.26501 12 C 1 dxz Ryd( 3d) 0.00114 2.26501 13 C 1 dyz Ryd( 3d) 0.00114 2.26501 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85418 15 C 1 dz2 Ryd( 3d) 0.00017 1.85418 16 H 2 S Val( 1S) 0.72993 -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 2.37452 20 H 2 pz Ryd( 2p) 0.00019 2.37452 21 H 3 S Val( 1S) 0.72993 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00019 2.37452 24 H 3 py Ryd( 2p) 0.00012 2.35339 25 H 3 pz Ryd( 2p) 0.00019 2.37452 26 H 4 S Val( 1S) 0.72993 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37452 29 H 4 py Ryd( 2p) 0.00019 2.37452 30 H 4 pz Ryd( 2p) 0.00012 2.35339 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10832 34 C 5 S Ryd( 4S) 0.00001 4.13159 35 C 5 px Val( 2p) 1.11808 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48238 37 C 5 py Val( 2p) 1.11808 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48238 39 C 5 pz Val( 2p) 1.11808 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48238 41 C 5 dxy Ryd( 3d) 0.00114 2.26501 42 C 5 dxz Ryd( 3d) 0.00114 2.26501 43 C 5 dyz Ryd( 3d) 0.00114 2.26501 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85418 45 C 5 dz2 Ryd( 3d) 0.00017 1.85418 46 H 6 S Val( 1S) 0.72993 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37452 49 H 6 py Ryd( 2p) 0.00012 2.35339 50 H 6 pz Ryd( 2p) 0.00019 2.37452 51 H 7 S Val( 1S) 0.72993 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37452 54 H 7 py Ryd( 2p) 0.00019 2.37452 55 H 7 pz Ryd( 2p) 0.00012 2.35339 56 H 8 S Val( 1S) 0.72993 -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 2.37452 60 H 8 pz Ryd( 2p) 0.00019 2.37452 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10832 64 C 9 S Ryd( 4S) 0.00001 4.13159 65 C 9 px Val( 2p) 1.11808 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48238 67 C 9 py Val( 2p) 1.11808 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48238 69 C 9 pz Val( 2p) 1.11808 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48238 71 C 9 dxy Ryd( 3d) 0.00114 2.26501 72 C 9 dxz Ryd( 3d) 0.00114 2.26501 73 C 9 dyz Ryd( 3d) 0.00114 2.26501 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85418 75 C 9 dz2 Ryd( 3d) 0.00017 1.85418 76 H 10 S Val( 1S) 0.72993 -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 2.37452 80 H 10 pz Ryd( 2p) 0.00019 2.37452 81 H 11 S Val( 1S) 0.72993 -0.09193 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37452 84 H 11 py Ryd( 2p) 0.00012 2.35339 85 H 11 pz Ryd( 2p) 0.00019 2.37452 86 H 12 S Val( 1S) 0.72993 -0.09193 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37452 89 H 12 py Ryd( 2p) 0.00019 2.37452 90 H 12 pz Ryd( 2p) 0.00012 2.35339 91 C 13 S Cor( 1S) 1.99947 -10.29169 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10832 94 C 13 S Ryd( 4S) 0.00001 4.13159 95 C 13 px Val( 2p) 1.11808 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48238 97 C 13 py Val( 2p) 1.11808 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48238 99 C 13 pz Val( 2p) 1.11808 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48238 101 C 13 dxy Ryd( 3d) 0.00114 2.26501 102 C 13 dxz Ryd( 3d) 0.00114 2.26501 103 C 13 dyz Ryd( 3d) 0.00114 2.26501 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85418 105 C 13 dz2 Ryd( 3d) 0.00017 1.85418 106 H 14 S Val( 1S) 0.72993 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00019 2.37452 109 H 14 py Ryd( 2p) 0.00019 2.37452 110 H 14 pz Ryd( 2p) 0.00012 2.35339 111 H 15 S Val( 1S) 0.72993 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00012 2.35339 114 H 15 py Ryd( 2p) 0.00019 2.37452 115 H 15 pz Ryd( 2p) 0.00019 2.37452 116 H 16 S Val( 1S) 0.72993 -0.09193 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00019 2.37452 119 H 16 py Ryd( 2p) 0.00012 2.35339 120 H 16 pz Ryd( 2p) 0.00019 2.37452 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25390 -0.81914 123 N 17 S Ryd( 3S) 0.00062 1.57243 124 N 17 S Ryd( 4S) 0.00000 3.84420 125 N 17 px Val( 2p) 1.34530 -0.49706 126 N 17 px Ryd( 3p) 0.00024 0.77512 127 N 17 py Val( 2p) 1.34530 -0.49706 128 N 17 py Ryd( 3p) 0.00024 0.77512 129 N 17 pz Val( 2p) 1.34530 -0.49706 130 N 17 pz Ryd( 3p) 0.00024 0.77512 131 N 17 dxy Ryd( 3d) 0.00106 2.14116 132 N 17 dxz Ryd( 3d) 0.00106 2.14116 133 N 17 dyz Ryd( 3d) 0.00106 2.14116 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71268 135 N 17 dz2 Ryd( 3d) 0.00070 1.71268 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48341 1.99947 4.46946 0.01449 6.48341 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48341 1.99947 4.46946 0.01449 6.48341 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 C 9 -0.48341 1.99947 4.46946 0.01449 6.48341 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48341 1.99947 4.46946 0.01449 6.48341 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29519 1.99950 5.28979 0.00591 7.29519 ======================================================================= * Total * 1.00000 9.99736 31.92674 0.07589 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92674 ( 99.7711% of 32) Natural Minimal Basis 41.92411 ( 99.8193% of 42) Natural Rydberg Basis 0.07589 ( 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 41.82969 0.17031 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83234 ( 99.476% of 32) ================== ============================ Total Lewis 41.82969 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04319 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17031 ( 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 0.0246 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 0.0246 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 0.0246 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( 79.07%)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 0.0246 -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 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 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( 79.07%)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 -0.0246 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 -0.0246 -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 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.07%)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 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 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 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 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 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.89%)p 1.64( 60.47%)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 0.0939 0.0939 0.0939 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.45( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 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 -0.0202 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 -0.0202 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.89%)p 1.64( 60.47%)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 0.0939 -0.0939 -0.0939 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.45( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0202 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 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0293 0.0293 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -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 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.89%)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 -0.0939 -0.0939 0.0939 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.45( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0202 -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 0.0202 -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 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 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 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.89%)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 -0.0939 0.0939 -0.0939 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.45( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0293 0.0293 0.0202 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 0.0202 0.0293 -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 -0.0202 -0.0293 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( 5.69%)d16.57( 94.31%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.69%)d16.57( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2377 0.9711 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.69%)d16.57( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2377 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2377 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2377 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2377 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 -0.0246 -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 -0.0246 -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 -0.0246 -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( 79.07%)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 -0.0246 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 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -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( 79.07%)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 0.0246 -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 0.0246 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 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.07%)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 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 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 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -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 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.07%)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 /134. BD*( 1) C 13 - H 16 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 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /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 /132. BD*( 1) C 13 - H 14 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - 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 -0.90679 45(v),125(v),128(v),134(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 -0.90679 23(v),122(v),129(v),133(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 -0.90679 89(v),120(v),124(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90679 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 -10.29154 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29154 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29154 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29154 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69098 23. RY*( 2) C 1 0.00304 0.69098 24. RY*( 3) C 1 0.00145 0.91439 25. RY*( 4) C 1 0.00027 0.83207 26. RY*( 5) C 1 0.00001 2.16123 27. RY*( 6) C 1 0.00001 2.16114 28. RY*( 7) C 1 0.00001 2.15986 29. RY*( 8) C 1 0.00001 1.83147 30. RY*( 9) C 1 0.00001 1.83146 31. RY*( 10) C 1 0.00000 3.88491 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 2.15979 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 2.15979 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 2.15979 43. RY*( 4) H 4 0.00000 2.77206 44. RY*( 1) C 5 0.00304 0.69098 45. RY*( 2) C 5 0.00304 0.69098 46. RY*( 3) C 5 0.00145 0.91439 47. RY*( 4) C 5 0.00027 0.83207 48. RY*( 5) C 5 0.00001 2.16123 49. RY*( 6) C 5 0.00001 2.16114 50. RY*( 7) C 5 0.00001 2.15986 51. RY*( 8) C 5 0.00001 1.83147 52. RY*( 9) C 5 0.00001 1.83146 53. RY*( 10) C 5 0.00000 3.88491 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 2.15979 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 2.15979 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 2.15979 65. RY*( 4) H 8 0.00000 2.77206 66. RY*( 1) C 9 0.00304 0.69098 67. RY*( 2) C 9 0.00304 0.69098 68. RY*( 3) C 9 0.00145 0.91439 69. RY*( 4) C 9 0.00027 0.83207 70. RY*( 5) C 9 0.00001 2.16123 71. RY*( 6) C 9 0.00001 2.16114 72. RY*( 7) C 9 0.00001 2.15986 73. RY*( 8) C 9 0.00001 1.83147 74. RY*( 9) C 9 0.00001 1.83146 75. RY*( 10) C 9 0.00000 3.88491 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 2.15979 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 2.15979 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 2.15979 87. RY*( 4) H 12 0.00000 2.77206 88. RY*( 1) C 13 0.00304 0.69098 89. RY*( 2) C 13 0.00304 0.69098 90. RY*( 3) C 13 0.00145 0.91439 91. RY*( 4) C 13 0.00027 0.83207 92. RY*( 5) C 13 0.00001 2.16123 93. RY*( 6) C 13 0.00001 2.16114 94. RY*( 7) C 13 0.00001 2.15986 95. RY*( 8) C 13 0.00001 1.83147 96. RY*( 9) C 13 0.00001 1.83146 97. RY*( 10) C 13 0.00000 3.88491 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 2.15979 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 2.15979 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 2.15979 109. RY*( 4) H 16 0.00000 2.77206 110. RY*( 1) N 17 0.00070 1.71268 111. RY*( 2) N 17 0.00070 1.71268 112. RY*( 3) N 17 0.00062 1.57213 113. RY*( 4) N 17 0.00058 2.12466 114. RY*( 5) N 17 0.00058 2.12466 115. RY*( 6) N 17 0.00058 2.12466 116. RY*( 7) N 17 0.00022 0.78936 117. RY*( 8) N 17 0.00022 0.78936 118. RY*( 9) N 17 0.00022 0.78936 119. RY*( 10) N 17 0.00000 3.84420 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 0.06144 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 0.06144 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 0.06144 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 0.06144 ------------------------------- Total Lewis 41.82969 ( 99.5945%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04319 ( 0.1028%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0010 -0.0004 35.3137 35.3137 35.3137 Low frequencies --- 217.2099 316.3451 316.3451 Diagonal vibrational polarizability: 1.3870253 1.3870253 1.3870253 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 -- 217.2099 316.2680 316.2680 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0280 0.0609 0.0609 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.01 0.02 0.00 2 1 0.00 -0.20 0.20 -0.03 -0.16 0.17 -0.02 0.25 -0.25 3 1 0.20 0.00 -0.20 0.13 0.01 -0.13 -0.25 0.03 0.24 4 1 -0.20 0.20 0.00 -0.17 0.17 0.03 0.22 -0.22 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 6 1 -0.20 0.00 -0.20 0.22 -0.01 0.22 0.17 -0.03 0.17 7 1 0.20 -0.20 0.00 -0.25 0.24 -0.03 -0.13 0.13 0.01 8 1 0.00 0.20 0.20 -0.02 -0.25 -0.25 0.03 -0.17 -0.16 9 6 0.00 0.00 0.00 0.02 0.00 0.02 0.01 0.02 0.00 10 1 0.00 0.20 -0.20 0.03 -0.16 0.17 0.02 0.25 -0.25 11 1 0.20 0.00 0.20 -0.13 0.01 -0.13 0.25 0.03 0.24 12 1 -0.20 -0.20 0.00 0.17 0.17 0.03 -0.22 -0.22 -0.01 13 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 14 1 0.20 0.20 0.00 0.25 0.24 -0.03 0.13 0.13 0.01 15 1 0.00 -0.20 -0.20 0.02 -0.25 -0.25 -0.03 -0.17 -0.16 16 1 -0.20 0.00 0.20 -0.22 -0.01 0.22 -0.17 -0.03 0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 316.2680 363.3966 363.3966 Red. masses -- 1.0333 2.3580 2.3580 Frc consts -- 0.0609 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.22 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 -0.21 -0.09 0.26 -0.08 0.14 0.15 0.15 12 1 0.21 0.21 -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 0.21 0.21 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 15 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 16 1 -0.21 0.03 0.22 0.09 -0.26 -0.08 -0.14 -0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6485 457.6485 457.6485 Red. masses -- 2.3736 2.3736 2.3736 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2640 0.2640 0.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.04 0.12 -0.03 0.09 -0.01 -0.12 -0.12 2 1 -0.19 -0.21 0.05 0.25 -0.01 0.20 0.17 -0.03 -0.03 3 1 -0.21 -0.21 0.05 0.03 -0.23 -0.03 0.00 -0.19 -0.21 4 1 0.02 0.01 0.26 0.21 -0.06 0.14 0.00 -0.20 -0.20 5 6 0.12 0.12 0.00 0.10 -0.05 -0.09 0.02 -0.09 0.13 6 1 0.21 0.19 0.01 -0.01 -0.27 0.02 0.05 -0.14 0.21 7 1 0.03 0.02 0.18 0.21 -0.06 -0.19 0.00 -0.20 0.25 8 1 0.20 0.21 0.00 0.21 -0.05 -0.21 0.21 0.02 0.04 9 6 0.09 -0.12 0.02 -0.12 0.01 0.12 0.05 0.10 0.09 10 1 0.15 -0.21 0.05 -0.18 0.00 0.21 0.27 -0.01 -0.02 11 1 0.21 -0.24 0.01 -0.02 -0.17 0.04 0.05 0.21 0.21 12 1 -0.02 -0.03 0.22 -0.20 0.01 0.20 0.06 0.21 0.19 13 6 -0.12 0.10 0.02 -0.09 -0.01 -0.13 0.02 0.12 -0.09 14 1 -0.04 -0.02 0.21 -0.20 0.00 -0.25 0.06 0.21 -0.14 15 1 -0.24 0.20 0.00 -0.14 -0.05 -0.21 0.23 0.03 0.03 16 1 -0.21 0.15 0.05 0.02 -0.21 -0.04 0.01 0.25 -0.20 17 7 0.01 0.02 -0.15 -0.02 0.15 0.02 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.6124 942.8898 942.8898 Red. masses -- 4.0396 2.6894 2.6894 Frc consts -- 1.2879 1.4087 1.4087 IR Inten -- 0.0000 21.4286 21.4286 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.12 0.15 0.13 -0.02 0.02 -0.06 2 1 0.13 0.15 0.15 0.13 0.14 0.16 0.01 -0.09 0.08 3 1 0.15 0.13 0.15 0.06 -0.01 0.03 -0.24 -0.27 -0.16 4 1 0.15 0.15 0.13 0.12 0.07 0.06 0.21 0.11 0.24 5 6 -0.15 -0.15 0.15 0.01 0.04 -0.09 -0.14 -0.10 0.11 6 1 -0.15 -0.13 0.15 0.16 0.08 0.00 -0.13 -0.17 0.20 7 1 -0.15 -0.15 0.13 -0.13 -0.18 0.25 -0.06 -0.16 0.10 8 1 -0.13 -0.15 0.15 0.23 0.23 -0.12 0.11 0.02 -0.04 9 6 0.15 -0.15 -0.15 -0.06 -0.01 -0.02 0.02 0.03 -0.05 10 1 0.13 -0.15 -0.15 0.29 -0.21 -0.19 -0.03 -0.07 0.10 11 1 0.15 -0.13 -0.15 -0.01 0.12 0.17 0.23 -0.28 -0.17 12 1 0.15 -0.15 -0.13 -0.06 0.20 0.19 -0.21 0.10 0.23 13 6 -0.15 0.15 -0.15 0.05 -0.12 0.06 0.14 -0.09 0.10 14 1 -0.15 0.15 -0.13 0.18 -0.04 0.12 0.06 -0.17 0.10 15 1 -0.13 0.15 -0.15 0.20 -0.11 0.22 -0.13 0.03 -0.06 16 1 -0.15 0.13 -0.15 -0.11 0.21 -0.13 0.13 -0.18 0.21 17 7 0.00 0.00 0.00 -0.18 -0.09 -0.13 0.01 0.19 -0.14 13 14 15 T2 T1 T1 Frequencies -- 942.8898 1080.2729 1080.2729 Red. masses -- 2.6894 1.1939 1.1939 Frc consts -- 1.4087 0.8209 0.8209 IR Inten -- 21.4286 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 -0.05 0.01 0.05 -0.01 -0.05 2 1 -0.27 -0.18 -0.17 -0.20 -0.08 -0.20 -0.25 -0.23 -0.14 3 1 0.03 0.14 0.18 0.12 0.23 0.20 -0.09 0.03 0.13 4 1 0.07 0.21 0.18 -0.12 0.08 -0.03 0.10 0.23 0.23 5 6 -0.04 -0.11 0.04 -0.05 0.05 -0.01 0.04 0.01 0.05 6 1 0.14 0.24 -0.15 -0.10 -0.23 0.23 -0.12 -0.03 -0.08 7 1 -0.20 -0.06 0.15 0.09 -0.13 0.03 0.12 0.20 -0.23 8 1 -0.17 -0.08 0.21 0.25 0.14 -0.23 -0.20 -0.20 0.08 9 6 -0.13 0.14 0.14 -0.04 -0.05 0.01 -0.05 -0.01 -0.05 10 1 -0.09 0.11 0.13 0.20 -0.08 -0.20 0.25 -0.23 -0.14 11 1 -0.08 0.03 0.07 -0.12 0.23 0.20 0.09 0.03 0.13 12 1 -0.11 0.09 0.07 0.12 0.08 -0.03 -0.10 0.23 0.23 13 6 -0.01 0.02 -0.09 0.05 0.05 -0.01 -0.04 0.01 0.05 14 1 0.15 -0.18 0.26 -0.09 -0.13 0.03 -0.12 0.20 -0.23 15 1 -0.19 0.22 -0.09 -0.25 0.14 -0.23 0.20 -0.20 0.08 16 1 -0.18 0.13 -0.03 0.10 -0.23 0.23 0.12 -0.03 -0.08 17 7 0.15 -0.11 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2729 1187.7204 1187.7204 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8209 1.0820 1.0820 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.07 0.03 0.03 0.00 0.06 -0.06 2 1 0.00 0.11 -0.11 0.25 0.19 0.20 0.00 -0.11 0.11 3 1 0.22 0.23 0.11 0.00 -0.12 -0.20 -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 -0.20 0.23 0.21 -0.11 7 1 -0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 -0.11 0.21 8 1 0.00 0.11 0.11 -0.25 -0.19 0.20 0.00 0.11 0.11 9 6 0.00 0.05 -0.05 -0.07 -0.03 -0.03 0.00 -0.06 0.06 10 1 0.00 -0.11 0.11 0.25 -0.19 -0.20 0.00 0.11 -0.11 11 1 0.22 -0.23 -0.11 0.00 0.12 0.20 -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 -0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 0.11 -0.21 15 1 0.00 -0.11 -0.11 -0.25 0.19 -0.20 0.00 -0.11 -0.11 16 1 0.22 -0.23 0.11 0.00 -0.12 0.20 0.23 -0.21 0.11 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 -- 1305.5937 1305.5937 1305.5937 Red. masses -- 2.0696 2.0696 2.0696 Frc consts -- 2.0786 2.0786 2.0786 IR Inten -- 1.0694 1.0694 1.0694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.07 0.09 -0.04 -0.05 0.04 0.04 0.04 2 1 0.02 -0.19 0.22 -0.23 -0.22 -0.19 -0.06 -0.01 -0.02 3 1 -0.27 -0.21 -0.10 -0.09 0.10 0.27 -0.01 -0.05 0.00 4 1 0.29 0.06 0.19 -0.05 0.29 0.14 -0.02 -0.01 -0.06 5 6 -0.02 0.06 -0.05 0.08 -0.05 -0.04 0.06 0.05 0.07 6 1 0.01 -0.13 0.19 0.12 0.16 -0.21 -0.27 -0.12 -0.07 7 1 0.05 -0.18 0.10 -0.22 0.12 0.08 0.18 0.20 -0.21 8 1 0.10 0.10 -0.13 -0.17 -0.01 0.25 -0.14 -0.27 -0.05 9 6 0.00 0.08 -0.07 0.07 -0.02 -0.03 0.07 0.05 0.06 10 1 0.00 -0.20 0.20 -0.13 0.06 0.09 -0.21 0.20 0.19 11 1 0.28 -0.21 -0.08 -0.01 0.00 -0.08 -0.07 -0.12 -0.27 12 1 -0.28 0.07 0.20 -0.06 -0.07 0.03 -0.06 -0.27 -0.14 13 6 0.01 0.06 -0.05 0.08 -0.03 -0.06 0.06 0.07 0.06 14 1 -0.05 -0.16 0.10 0.11 -0.24 0.18 -0.26 -0.06 -0.13 15 1 -0.08 0.09 -0.12 -0.19 0.27 -0.03 -0.13 -0.06 -0.26 16 1 -0.01 -0.13 0.17 -0.22 0.06 0.14 0.19 -0.20 0.19 17 7 0.01 -0.17 0.15 -0.18 0.08 0.11 -0.13 -0.12 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.7675 1455.7675 1455.7675 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4264 1.4264 1.4264 IR Inten -- 5.9063 5.9063 5.9063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.04 0.04 -0.02 -0.03 -0.03 2 1 -0.02 0.01 -0.03 -0.35 -0.17 -0.17 0.22 0.10 0.10 3 1 0.01 -0.01 -0.01 -0.17 -0.34 -0.15 0.10 0.24 0.13 4 1 -0.03 -0.01 -0.03 -0.17 -0.15 -0.34 0.10 0.13 0.24 5 6 0.04 0.04 -0.04 0.00 -0.01 0.00 -0.02 -0.03 0.03 6 1 -0.16 -0.33 0.15 0.03 0.02 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.01 0.01 0.00 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.17 0.01 0.03 0.01 0.23 0.10 -0.10 9 6 0.00 0.00 0.01 -0.04 0.04 0.04 -0.03 0.03 0.03 10 1 0.02 0.01 -0.03 0.34 -0.16 -0.16 0.24 -0.11 -0.11 11 1 -0.01 -0.01 -0.01 0.16 -0.33 -0.14 0.11 -0.25 -0.13 12 1 0.03 -0.01 -0.03 0.16 -0.14 -0.33 0.11 -0.13 -0.25 13 6 -0.04 0.04 -0.04 0.00 -0.01 0.00 -0.02 0.03 -0.03 14 1 0.17 -0.15 0.33 0.01 0.01 -0.01 0.10 -0.13 0.24 15 1 0.34 -0.16 0.17 -0.02 0.03 0.01 0.23 -0.10 0.10 16 1 0.17 -0.33 0.15 -0.03 0.03 -0.01 0.10 -0.24 0.13 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7907 1489.7907 1489.7907 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.01 0.02 -0.01 -0.03 0.01 0.02 2 1 0.00 0.25 -0.25 -0.09 -0.20 0.12 -0.18 0.01 -0.16 3 1 0.06 -0.14 -0.18 0.10 0.14 0.01 0.30 0.04 -0.27 4 1 -0.07 0.19 0.14 0.19 -0.22 -0.04 0.25 -0.14 0.14 5 6 0.00 -0.02 -0.02 0.03 -0.02 0.01 -0.01 -0.01 -0.02 6 1 0.06 -0.14 0.18 -0.25 -0.14 -0.14 0.19 -0.04 0.23 7 1 -0.07 0.19 -0.14 -0.30 0.26 0.04 0.10 0.01 -0.14 8 1 0.00 0.25 0.25 0.18 0.16 0.01 -0.09 0.12 0.20 9 6 0.00 0.02 -0.02 0.01 0.02 -0.01 0.03 0.01 0.02 10 1 0.00 -0.26 0.26 0.09 -0.20 0.12 0.18 0.01 -0.15 11 1 0.07 0.14 0.19 -0.10 0.14 0.01 -0.30 0.04 -0.26 12 1 -0.06 -0.19 -0.15 -0.19 -0.22 -0.04 -0.25 -0.14 0.14 13 6 0.00 0.02 0.02 -0.03 -0.02 0.01 0.01 -0.01 -0.02 14 1 -0.06 -0.19 0.15 0.30 0.26 0.04 -0.10 0.01 -0.14 15 1 0.00 -0.26 -0.26 -0.18 0.16 0.01 0.09 0.12 0.19 16 1 0.07 0.14 -0.19 0.25 -0.14 -0.14 -0.19 -0.04 0.22 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1259 1504.1259 1509.2620 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5763 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 0.07 0.08 0.24 0.11 0.11 3 1 -0.06 0.15 0.19 -0.26 -0.08 0.18 0.11 0.24 0.11 4 1 0.06 -0.19 -0.15 -0.25 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 0.08 0.18 -0.11 -0.24 0.11 7 1 -0.06 0.19 -0.15 0.25 -0.18 -0.09 -0.11 -0.11 0.24 8 1 0.00 0.25 0.25 -0.17 -0.07 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 -0.07 -0.08 0.24 -0.11 -0.11 11 1 -0.06 -0.15 -0.19 -0.26 0.08 -0.18 0.11 -0.24 -0.11 12 1 0.06 0.19 0.15 -0.25 -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 -0.06 -0.19 0.15 0.25 0.18 0.09 -0.11 0.11 -0.24 15 1 0.00 -0.25 -0.25 -0.17 0.07 -0.08 -0.24 0.11 -0.11 16 1 0.06 0.15 -0.19 0.26 -0.08 -0.18 -0.11 0.24 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.5878 1534.5878 1534.5878 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4676 1.4676 1.4676 IR Inten -- 53.1616 53.1616 53.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.02 -0.02 0.01 0.00 0.00 2 1 -0.23 -0.11 -0.11 0.00 -0.30 0.29 0.01 0.01 0.01 3 1 0.31 0.11 -0.20 -0.05 0.20 0.24 0.00 0.00 0.01 4 1 0.31 -0.20 0.12 0.06 -0.24 -0.20 0.00 0.01 0.00 5 6 -0.01 0.02 0.00 -0.01 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 0.18 -0.12 -0.06 0.10 0.11 -0.22 8 1 -0.15 -0.23 -0.10 -0.14 -0.07 0.07 -0.10 0.20 0.29 9 6 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 -0.08 0.03 0.03 0.00 -0.29 0.29 -0.22 0.10 0.10 11 1 0.11 -0.05 0.07 0.05 0.20 0.24 0.29 -0.11 0.19 12 1 0.11 0.07 -0.04 -0.05 -0.24 -0.20 0.29 0.19 -0.11 13 6 -0.01 0.00 0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 14 1 0.18 0.00 0.19 -0.17 -0.12 -0.06 0.19 0.29 -0.11 15 1 -0.15 -0.09 -0.24 0.14 -0.07 0.06 -0.10 0.29 0.20 16 1 0.24 0.03 -0.27 -0.17 0.06 0.12 0.10 -0.22 0.11 17 7 -0.04 0.02 0.02 0.00 0.04 -0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3088.1538 3088.1538 3088.1538 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7876 5.7876 5.7876 IR Inten -- 1.0709 1.0709 1.0709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 -0.16 0.15 0.15 0.18 -0.17 -0.17 0.18 -0.17 -0.17 3 1 0.15 -0.16 0.15 -0.17 0.19 -0.17 -0.16 0.17 -0.16 4 1 0.15 0.15 -0.16 -0.18 -0.18 0.19 -0.16 -0.16 0.17 5 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 0.18 -0.19 -0.18 0.15 -0.16 -0.15 -0.16 0.17 0.16 7 1 0.17 0.17 0.18 0.15 0.15 0.16 -0.16 -0.16 -0.17 8 1 -0.18 0.17 -0.17 -0.16 0.15 -0.15 0.18 -0.17 0.17 9 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 10 1 0.16 0.15 0.15 -0.18 -0.17 -0.17 0.17 0.16 0.16 11 1 -0.15 -0.16 0.15 0.17 0.18 -0.17 -0.16 -0.17 0.16 12 1 -0.15 0.15 -0.16 0.18 -0.18 0.19 -0.16 0.16 -0.17 13 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 14 1 -0.18 0.18 0.19 -0.15 0.15 0.16 -0.16 0.16 0.17 15 1 0.19 0.18 -0.18 0.16 0.15 -0.15 0.17 0.16 -0.16 16 1 -0.18 -0.19 -0.18 -0.15 -0.16 -0.15 -0.16 -0.17 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.3314 3190.1462 3190.1462 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8267 6.6483 6.6483 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.03 0.03 -0.03 0.03 -0.01 2 1 -0.17 0.16 0.16 0.00 0.00 0.01 0.17 -0.16 -0.17 3 1 0.16 -0.17 0.16 -0.20 0.21 -0.20 0.20 -0.21 0.20 4 1 0.16 0.16 -0.17 0.20 0.20 -0.21 -0.04 -0.03 0.03 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 0.04 -0.03 0.01 6 1 -0.16 0.17 0.16 -0.20 0.21 0.20 -0.19 0.21 0.20 7 1 -0.16 -0.16 -0.17 0.20 0.20 0.21 -0.03 -0.04 -0.03 8 1 0.17 -0.16 0.16 0.00 -0.01 -0.01 -0.24 0.23 -0.23 9 6 -0.01 0.01 0.01 0.00 0.03 -0.03 0.03 0.03 -0.01 10 1 -0.17 -0.16 -0.16 0.00 0.01 0.00 -0.17 -0.16 -0.17 11 1 0.16 0.17 -0.16 -0.20 -0.21 0.20 -0.20 -0.21 0.20 12 1 0.16 -0.16 0.17 0.20 -0.20 0.21 0.04 -0.03 0.03 13 6 0.01 -0.01 0.01 0.00 0.03 0.03 -0.04 -0.03 0.01 14 1 -0.16 0.16 0.17 0.20 -0.20 -0.21 0.03 -0.04 -0.03 15 1 0.17 0.16 -0.16 0.00 0.01 0.01 0.24 0.23 -0.23 16 1 -0.16 -0.17 -0.16 -0.20 -0.21 -0.20 0.19 0.21 0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.1462 3190.9815 3190.9815 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6483 6.6592 6.6592 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.00 0.03 -0.03 0.04 -0.02 -0.02 2 1 -0.24 0.23 0.23 0.00 0.01 -0.01 -0.24 0.23 0.23 3 1 -0.03 0.03 -0.04 0.20 -0.21 0.20 -0.11 0.12 -0.12 4 1 -0.20 -0.20 0.21 -0.20 -0.20 0.21 -0.11 -0.12 0.12 5 6 0.03 0.01 0.03 0.00 -0.03 -0.03 -0.04 0.02 -0.02 6 1 0.04 -0.03 -0.03 -0.20 0.21 0.20 0.11 -0.12 -0.12 7 1 -0.20 -0.20 -0.21 0.20 0.20 0.21 0.11 0.12 0.12 8 1 -0.17 0.17 -0.16 0.00 -0.01 -0.01 0.24 -0.23 0.23 9 6 -0.04 -0.01 -0.03 0.00 -0.03 0.03 0.04 0.02 0.02 10 1 0.24 0.23 0.23 0.00 -0.01 0.01 -0.24 -0.23 -0.23 11 1 0.03 0.03 -0.04 0.20 0.21 -0.20 -0.11 -0.12 0.12 12 1 0.19 -0.20 0.21 -0.20 0.20 -0.21 -0.11 0.12 -0.12 13 6 -0.03 0.01 0.03 0.00 0.03 0.03 -0.04 -0.02 0.02 14 1 0.20 -0.20 -0.21 0.20 -0.20 -0.21 0.11 -0.12 -0.12 15 1 0.17 0.17 -0.16 0.00 0.01 0.01 0.24 0.23 -0.23 16 1 -0.04 -0.03 -0.03 -0.20 -0.21 -0.20 0.11 0.12 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.1177 3195.1177 3195.1177 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6690 6.6690 6.6690 IR Inten -- 0.7805 0.7805 0.7805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.01 0.03 -0.04 -0.03 0.03 0.00 2 1 0.23 -0.21 -0.21 -0.06 0.06 0.05 0.18 -0.17 -0.18 3 1 0.09 -0.09 0.10 0.20 -0.21 0.20 0.18 -0.19 0.18 4 1 0.13 0.14 -0.14 -0.25 -0.25 0.26 -0.02 -0.01 0.01 5 6 -0.04 0.02 -0.02 -0.03 0.00 -0.03 -0.01 0.05 0.03 6 1 0.09 -0.10 -0.10 -0.02 0.02 0.02 0.27 -0.28 -0.26 7 1 0.13 0.13 0.13 0.17 0.18 0.18 -0.19 -0.18 -0.19 8 1 0.22 -0.21 0.21 0.17 -0.17 0.16 0.09 -0.08 0.09 9 6 -0.04 -0.02 -0.02 -0.01 0.03 -0.04 0.02 0.03 -0.01 10 1 0.25 0.24 0.24 0.08 0.08 0.07 -0.14 -0.13 -0.13 11 1 0.14 0.15 -0.15 -0.19 -0.20 0.18 -0.15 -0.16 0.16 12 1 0.10 -0.11 0.11 0.26 -0.26 0.27 0.04 -0.03 0.04 13 6 -0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.04 0.03 14 1 0.10 -0.11 -0.11 -0.16 0.16 0.17 0.21 -0.20 -0.21 15 1 0.25 0.24 -0.24 -0.15 -0.15 0.14 -0.04 -0.04 0.05 16 1 0.14 0.15 0.15 0.03 0.03 0.03 -0.24 -0.26 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90789 390.90789 390.90789 X 0.47028 -0.32934 0.81876 Y 0.83958 -0.11890 -0.53006 Z 0.27192 0.93670 0.22059 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61679 4.61679 4.61679 Zero-point vibrational energy 431963.0 (Joules/Mol) 103.24163 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.52 455.04 455.04 455.04 522.85 (Kelvin) 522.85 658.45 658.45 658.45 1058.38 1356.61 1356.61 1356.61 1554.27 1554.27 1554.27 1708.86 1708.86 1878.46 1878.46 1878.46 2094.52 2094.52 2094.52 2143.47 2143.47 2143.47 2164.10 2164.10 2171.49 2207.93 2207.93 2207.93 4443.16 4443.16 4443.16 4453.49 4589.90 4589.90 4589.90 4591.10 4591.10 4597.06 4597.06 4597.06 Zero-point correction= 0.164526 (Hartree/Particle) Thermal correction to Energy= 0.171005 Thermal correction to Enthalpy= 0.171949 Thermal correction to Gibbs Free Energy= 0.138159 Sum of electronic and zero-point Energies= -214.016801 Sum of electronic and thermal Energies= -214.010322 Sum of electronic and thermal Enthalpies= -214.009377 Sum of electronic and thermal Free Energies= -214.043168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.596 71.118 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.530 18.634 11.638 Vibration 1 0.646 1.815 1.982 Vibration 2 0.703 1.643 1.329 Vibration 3 0.703 1.643 1.329 Vibration 4 0.703 1.643 1.329 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.282888D-63 -63.548386 -146.325566 Total V=0 0.134328D+13 12.128168 27.926138 Vib (Bot) 0.154768D-74 -74.810319 -172.257125 Vib (Bot) 1 0.911717D+00 -0.040140 -0.092426 Vib (Bot) 2 0.595697D+00 -0.224974 -0.518023 Vib (Bot) 3 0.595697D+00 -0.224974 -0.518023 Vib (Bot) 4 0.595697D+00 -0.224974 -0.518023 Vib (Bot) 5 0.503238D+00 -0.298227 -0.686693 Vib (Bot) 6 0.503238D+00 -0.298227 -0.686693 Vib (Bot) 7 0.372378D+00 -0.429015 -0.987845 Vib (Bot) 8 0.372378D+00 -0.429015 -0.987845 Vib (Bot) 9 0.372378D+00 -0.429015 -0.987845 Vib (V=0) 0.734911D+01 0.866235 1.994579 Vib (V=0) 1 0.153982D+01 0.187470 0.431666 Vib (V=0) 2 0.127772D+01 0.106437 0.245081 Vib (V=0) 3 0.127772D+01 0.106437 0.245081 Vib (V=0) 4 0.127772D+01 0.106437 0.245081 Vib (V=0) 5 0.120940D+01 0.082570 0.190124 Vib (V=0) 6 0.120940D+01 0.082570 0.190124 Vib (V=0) 7 0.112343D+01 0.050546 0.116387 Vib (V=0) 8 0.112343D+01 0.050546 0.116387 Vib (V=0) 9 0.112343D+01 0.050546 0.116387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729083D+04 3.862777 8.894372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000107936 2 1 0.000068315 0.000039442 0.000043889 3 1 -0.000068315 0.000039442 0.000043889 4 1 0.000000000 -0.000078884 0.000043889 5 6 0.000000000 0.000101763 0.000035979 6 1 0.000068315 -0.000028232 -0.000051816 7 1 0.000000000 -0.000067673 0.000059743 8 1 -0.000068315 -0.000028232 -0.000051816 9 6 -0.000088129 -0.000050881 0.000035979 10 1 0.000058607 0.000033837 0.000059743 11 1 0.000058607 -0.000045047 -0.000051816 12 1 -0.000009708 0.000073279 -0.000051816 13 6 0.000088129 -0.000050881 0.000035979 14 1 0.000009708 0.000073279 -0.000051816 15 1 -0.000058607 -0.000045047 -0.000051816 16 1 -0.000058607 0.000033837 0.000059743 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107936 RMS 0.000053208 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 --- 0.00180 0.00401 0.00401 0.00401 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05312 Eigenvalues --- 0.06414 0.06414 0.06414 0.06914 0.06914 Eigenvalues --- 0.06914 0.07930 0.07930 0.10849 0.10849 Eigenvalues --- 0.10849 0.11251 0.11251 0.11251 0.13277 Eigenvalues --- 0.13277 0.19523 0.19523 0.19523 0.23883 Eigenvalues --- 0.42315 0.42315 0.42315 0.61489 0.66922 Eigenvalues --- 0.66922 0.66922 0.77942 0.77942 0.77942 Eigenvalues --- 0.90662 0.90662 0.90662 0.94138 0.94138 Angle between quadratic step and forces= 39.34 degrees. ClnCor: largest displacement from symmetrization is 2.97D-12 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.70D-15 for atom 15. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85265 -0.00011 0.00000 -0.00013 -0.00013 2.85253 X2 -1.68810 0.00007 0.00000 0.00038 0.00038 -1.68772 Y2 -0.97462 0.00004 0.00000 0.00022 0.00022 -0.97441 Z2 3.51948 0.00004 0.00000 0.00068 0.00068 3.52015 X3 1.68810 -0.00007 0.00000 -0.00038 -0.00038 1.68772 Y3 -0.97462 0.00004 0.00000 0.00022 0.00022 -0.97441 Z3 3.51948 0.00004 0.00000 0.00068 0.00068 3.52015 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.94925 -0.00008 0.00000 -0.00043 -0.00043 1.94881 Z4 3.51948 0.00004 0.00000 0.00068 0.00068 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68951 0.00010 0.00000 0.00012 0.00012 -2.68939 Z5 -0.95088 0.00004 0.00000 0.00004 0.00004 -0.95084 X6 -1.68810 0.00007 0.00000 0.00038 0.00038 -1.68772 Y6 -3.64307 -0.00003 0.00000 -0.00057 -0.00057 -3.64364 Z6 -0.25428 -0.00005 0.00000 -0.00043 -0.00043 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66845 -0.00007 0.00000 -0.00078 -0.00078 -2.66923 Z7 -3.01093 0.00006 0.00000 0.00018 0.00018 -3.01074 X8 1.68810 -0.00007 0.00000 -0.00038 -0.00038 1.68772 Y8 -3.64307 -0.00003 0.00000 -0.00057 -0.00057 -3.64364 Z8 -0.25428 -0.00005 0.00000 -0.00043 -0.00043 -0.25471 X9 2.32918 -0.00009 0.00000 -0.00010 -0.00010 2.32908 Y9 1.34475 -0.00005 0.00000 -0.00006 -0.00006 1.34469 Z9 -0.95088 0.00004 0.00000 0.00004 0.00004 -0.95084 X10 2.31094 0.00006 0.00000 0.00068 0.00068 2.31162 Y10 1.33422 0.00003 0.00000 0.00039 0.00039 1.33461 Z10 -3.01093 0.00006 0.00000 0.00018 0.00018 -3.01074 X11 2.31094 0.00006 0.00000 0.00068 0.00068 2.31162 Y11 3.28347 -0.00005 0.00000 -0.00004 -0.00004 3.28343 Z11 -0.25428 -0.00005 0.00000 -0.00043 -0.00043 -0.25471 X12 3.99904 -0.00001 0.00000 0.00030 0.00030 3.99934 Y12 0.35960 0.00007 0.00000 0.00061 0.00061 0.36021 Z12 -0.25428 -0.00005 0.00000 -0.00043 -0.00043 -0.25471 X13 -2.32918 0.00009 0.00000 0.00010 0.00010 -2.32908 Y13 1.34475 -0.00005 0.00000 -0.00006 -0.00006 1.34469 Z13 -0.95088 0.00004 0.00000 0.00004 0.00004 -0.95084 X14 -3.99904 0.00001 0.00000 -0.00030 -0.00030 -3.99934 Y14 0.35960 0.00007 0.00000 0.00061 0.00061 0.36021 Z14 -0.25428 -0.00005 0.00000 -0.00043 -0.00043 -0.25471 X15 -2.31094 -0.00006 0.00000 -0.00068 -0.00068 -2.31162 Y15 3.28347 -0.00005 0.00000 -0.00004 -0.00004 3.28343 Z15 -0.25428 -0.00005 0.00000 -0.00043 -0.00043 -0.25471 X16 -2.31094 -0.00006 0.00000 -0.00068 -0.00068 -2.31162 Y16 1.33422 0.00003 0.00000 0.00039 0.00039 1.33461 Z16 -3.01093 0.00006 0.00000 0.00018 0.00018 -3.01074 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 0.000108 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-4.108780D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-016|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| XL8217|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||[N(CH3)4]frequency||1,1|C,0.0000000027,-0.0000000031,1.50955 96|H,-0.8933027376,-0.5157485842,1.86242711|H,0.8933027464,-0.51574858 05,1.8624271068|H,0.0000000013,1.0314971533,1.8624271113|C,0.000000002 ,-1.4232264383,-0.5031865351|H,-0.8933027383,-1.927829312,-0.134556614 5|H,0.,-1.4120807288,-1.5933138843|H,0.8933027457,-1.9278293083,-0.134 5566178|C,1.2325502492,0.7116132228,-0.5031865333|H,1.2228977815,0.706 0403711,-1.5933138825|H,1.222897782,1.7375375255,-0.1345566114|H,2.116 2005272,0.1902917916,-0.1345566159|C,-1.2325502539,0.7116132177,-0.503 1865288|H,-2.1162005284,0.1902917829,-0.1345566083|H,-1.2228977896,1.7 375375205,-0.1345566069|H,-1.2228977901,0.7060403661,-1.5933138781|N,0 .,-0.0000000002,0.0000000007||Version=EM64W-G09RevD.01|State=1-A1|HF=- 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:07:13 2019.