Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10412. 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 14-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\N complex\HS_NT D_FREQOPT_MO.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87155 0.87155 0.87155 H 1.49636 0.23301 1.49636 H 1.49636 1.49636 0.23301 H 0.23301 1.49636 1.49636 C -0.87155 -0.87155 0.87155 H -1.49636 -0.23301 1.49636 H -1.49636 -1.49636 0.23301 H -0.23301 -1.49636 1.49636 C -0.87155 0.87155 -0.87155 H -0.23301 1.49636 -1.49636 H -1.49636 0.23301 -1.49636 H -1.49636 1.49636 -0.23301 C 0.87155 -0.87155 -0.87155 H 1.49636 -1.49636 -0.23301 H 0.23301 -1.49636 -1.49636 H 1.49636 -0.23301 -1.49636 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871546 0.871546 0.871546 2 1 0 1.496358 0.233006 1.496358 3 1 0 1.496358 1.496358 0.233006 4 1 0 0.233006 1.496358 1.496358 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 -0.871546 0.871546 -0.871546 10 1 0 -0.233006 1.496358 -1.496358 11 1 0 -1.496358 0.233006 -1.496358 12 1 0 -1.496358 1.496358 -0.233006 13 6 0 0.871546 -0.871546 -0.871546 14 1 0 1.496358 -1.496358 -0.233006 15 1 0 0.233006 -1.496358 -1.496358 16 1 0 1.496358 -0.233006 -1.496358 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786650 0.000000 4 H 1.090190 1.786650 1.786650 0.000000 5 C 2.465104 2.686521 3.409057 2.686521 0.000000 6 H 2.686521 3.028781 3.680096 2.445690 1.090190 7 H 3.409057 3.680096 4.232340 3.680096 1.090190 8 H 2.686521 2.445690 3.680096 3.028781 1.090190 9 C 2.465104 3.409057 2.686521 2.686521 2.465104 10 H 2.686521 3.680096 2.445690 3.028781 3.409057 11 H 3.409057 4.232340 3.680096 3.680096 2.686521 12 H 2.686521 3.680096 3.028781 2.445690 2.686521 13 C 2.465104 2.686521 2.686521 3.409057 2.465104 14 H 2.686521 2.445690 3.028781 3.680096 2.686521 15 H 3.409057 3.680096 3.680096 4.232340 2.686521 16 H 2.686521 3.028781 2.445690 3.680096 3.409057 17 N 1.509562 2.128959 2.128959 2.128959 1.509562 6 7 8 9 10 6 H 0.000000 7 H 1.786650 0.000000 8 H 1.786650 1.786650 0.000000 9 C 2.686521 2.686521 3.409057 0.000000 10 H 3.680096 3.680096 4.232340 1.090190 0.000000 11 H 3.028781 2.445690 3.680096 1.090190 1.786650 12 H 2.445690 3.028781 3.680096 1.090190 1.786650 13 C 3.409057 2.686521 2.686521 2.465104 2.686521 14 H 3.680096 3.028781 2.445690 3.409057 3.680096 15 H 3.680096 2.445690 3.028781 2.686521 3.028781 16 H 4.232340 3.680096 3.680096 2.686521 2.445690 17 N 2.128959 2.128959 2.128959 1.509562 2.128959 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 C 2.686521 3.409057 0.000000 14 H 3.680096 4.232340 1.090190 0.000000 15 H 2.445690 3.680096 1.090190 1.786650 0.000000 16 H 3.028781 3.680096 1.090190 1.786650 1.786650 17 N 2.128959 2.128959 1.509562 2.128959 2.128959 16 17 16 H 0.000000 17 N 2.128959 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871546 0.871546 0.871546 2 1 0 1.496358 0.233006 1.496358 3 1 0 1.496358 1.496358 0.233006 4 1 0 0.233006 1.496358 1.496358 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 -0.871546 0.871546 -0.871546 10 1 0 -0.233006 1.496358 -1.496358 11 1 0 -1.496358 0.233006 -1.496358 12 1 0 -1.496358 1.496358 -0.233006 13 6 0 0.871546 -0.871546 -0.871546 14 1 0 1.496358 -1.496358 -0.233006 15 1 0 0.233006 -1.496358 -1.496358 16 1 0 1.496358 -0.233006 -1.496358 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168370 4.6168370 4.6168370 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 213.0777049863 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) = -214.181326482 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.41D-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= 7.78D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.46D-14 4.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64878 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13309 -0.06866 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00431 -0.00431 -0.00431 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29160 0.29160 0.29160 0.29674 Alpha virt. eigenvalues -- 0.29674 0.37121 0.44837 0.44837 0.44837 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67851 0.67851 0.67851 0.67955 Alpha virt. eigenvalues -- 0.72993 0.73113 0.73113 0.73113 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27491 1.27491 1.27491 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58806 1.61871 1.61871 Alpha virt. eigenvalues -- 1.61871 1.63908 1.63908 1.69268 1.69268 Alpha virt. eigenvalues -- 1.69268 1.82221 1.82221 1.82221 1.83656 Alpha virt. eigenvalues -- 1.86841 1.86841 1.86841 1.90597 1.91310 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92348 1.92348 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40722 2.40722 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47213 2.47823 2.47823 2.47823 2.66400 Alpha virt. eigenvalues -- 2.66400 2.66400 2.71255 2.71255 2.75258 Alpha virt. eigenvalues -- 2.75258 2.75258 2.95978 3.03759 3.03759 Alpha virt. eigenvalues -- 3.03759 3.20517 3.20517 3.20517 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23321 3.32432 3.32432 3.96291 Alpha virt. eigenvalues -- 4.31121 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 -- -14.64878 -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 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00000 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00000 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00000 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 20 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00000 44 4XZ -0.00010 -0.00008 0.00003 0.00008 0.00000 45 4YZ -0.00010 0.00003 -0.00008 0.00008 0.00000 46 6 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 47 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 48 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 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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 0.38783 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 0.64217 127 3PX 0.00000 0.18068 128 3PY 0.00000 0.00000 0.18068 129 3PZ 0.00000 0.00000 0.00000 0.18068 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 0.60783 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52575 17 2S 0.28074 18 3PX 0.00420 19 3PY 0.00345 20 3PZ 0.00420 21 3 H 1S 0.52575 22 2S 0.28074 23 3PX 0.00420 24 3PY 0.00420 25 3PZ 0.00345 26 4 H 1S 0.52575 27 2S 0.28074 28 3PX 0.00345 29 3PY 0.00420 30 3PZ 0.00420 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69691 34 2PY 0.69691 35 2PZ 0.69691 36 3S 0.60783 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52575 47 2S 0.28074 48 3PX 0.00420 49 3PY 0.00345 50 3PZ 0.00420 51 7 H 1S 0.52575 52 2S 0.28074 53 3PX 0.00420 54 3PY 0.00420 55 3PZ 0.00345 56 8 H 1S 0.52575 57 2S 0.28074 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 0.60783 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52575 77 2S 0.28074 78 3PX 0.00345 79 3PY 0.00420 80 3PZ 0.00420 81 11 H 1S 0.52575 82 2S 0.28074 83 3PX 0.00420 84 3PY 0.00345 85 3PZ 0.00420 86 12 H 1S 0.52575 87 2S 0.28074 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 0.60783 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52575 107 2S 0.28074 108 3PX 0.00420 109 3PY 0.00420 110 3PZ 0.00345 111 15 H 1S 0.52575 112 2S 0.28074 113 3PX 0.00345 114 3PY 0.00420 115 3PZ 0.00420 116 16 H 1S 0.52575 117 2S 0.28074 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 4.928622 0.390114 0.390114 0.390114 -0.045881 -0.002988 2 H 0.390114 0.499876 -0.023033 -0.023033 -0.002988 -0.000389 3 H 0.390114 -0.023033 0.499876 -0.023033 0.003861 0.000011 4 H 0.390114 -0.023033 -0.023033 0.499876 -0.002988 0.003156 5 C -0.045881 -0.002988 0.003861 -0.002988 4.928622 0.390114 6 H -0.002988 -0.000389 0.000011 0.003156 0.390114 0.499876 7 H 0.003861 0.000011 -0.000192 0.000011 0.390114 -0.023033 8 H -0.002988 0.003156 0.000011 -0.000389 0.390114 -0.023033 9 C -0.045881 0.003861 -0.002988 -0.002988 -0.045881 -0.002988 10 H -0.002988 0.000011 0.003156 -0.000389 0.003861 0.000011 11 H 0.003861 -0.000192 0.000011 0.000011 -0.002988 -0.000389 12 H -0.002988 0.000011 -0.000389 0.003156 -0.002988 0.003156 13 C -0.045881 -0.002988 -0.002988 0.003861 -0.045881 0.003861 14 H -0.002988 0.003156 -0.000389 0.000011 -0.002988 0.000011 15 H 0.003861 0.000011 0.000011 -0.000192 -0.002988 0.000011 16 H -0.002988 -0.000389 0.003156 0.000011 0.003861 -0.000192 17 N 0.240614 -0.028838 -0.028838 -0.028838 0.240614 -0.028838 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045881 -0.002988 0.003861 -0.002988 2 H 0.000011 0.003156 0.003861 0.000011 -0.000192 0.000011 3 H -0.000192 0.000011 -0.002988 0.003156 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002988 -0.000389 0.000011 0.003156 5 C 0.390114 0.390114 -0.045881 0.003861 -0.002988 -0.002988 6 H -0.023033 -0.023033 -0.002988 0.000011 -0.000389 0.003156 7 H 0.499876 -0.023033 -0.002988 0.000011 0.003156 -0.000389 8 H -0.023033 0.499876 0.003861 -0.000192 0.000011 0.000011 9 C -0.002988 0.003861 4.928622 0.390114 0.390114 0.390114 10 H 0.000011 -0.000192 0.390114 0.499876 -0.023033 -0.023033 11 H 0.003156 0.000011 0.390114 -0.023033 0.499876 -0.023033 12 H -0.000389 0.000011 0.390114 -0.023033 -0.023033 0.499876 13 C -0.002988 -0.002988 -0.045881 -0.002988 -0.002988 0.003861 14 H -0.000389 0.003156 0.003861 0.000011 0.000011 -0.000192 15 H 0.003156 -0.000389 -0.002988 -0.000389 0.003156 0.000011 16 H 0.000011 0.000011 -0.002988 0.003156 -0.000389 0.000011 17 N -0.028838 -0.028838 0.240614 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045881 -0.002988 0.003861 -0.002988 0.240614 2 H -0.002988 0.003156 0.000011 -0.000389 -0.028838 3 H -0.002988 -0.000389 0.000011 0.003156 -0.028838 4 H 0.003861 0.000011 -0.000192 0.000011 -0.028838 5 C -0.045881 -0.002988 -0.002988 0.003861 0.240614 6 H 0.003861 0.000011 0.000011 -0.000192 -0.028838 7 H -0.002988 -0.000389 0.003156 0.000011 -0.028838 8 H -0.002988 0.003156 -0.000389 0.000011 -0.028838 9 C -0.045881 0.003861 -0.002988 -0.002988 0.240614 10 H -0.002988 0.000011 -0.000389 0.003156 -0.028838 11 H -0.002988 0.000011 0.003156 -0.000389 -0.028838 12 H 0.003861 -0.000192 0.000011 0.000011 -0.028838 13 C 4.928622 0.390114 0.390114 0.390114 0.240614 14 H 0.390114 0.499876 -0.023033 -0.023033 -0.028838 15 H 0.390114 -0.023033 0.499876 -0.023033 -0.028838 16 H 0.390114 -0.023033 -0.023033 0.499876 -0.028838 17 N 0.240614 -0.028838 -0.028838 -0.028838 6.781000 Mulliken charges: 1 1 C -0.195587 2 H 0.181646 3 H 0.181646 4 H 0.181646 5 C -0.195587 6 H 0.181646 7 H 0.181646 8 H 0.181646 9 C -0.195587 10 H 0.181646 11 H 0.181646 12 H 0.181646 13 C -0.195587 14 H 0.181646 15 H 0.181646 16 H 0.181646 17 N -0.397400 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349350 5 C 0.349350 9 C 0.349350 13 C 0.349350 17 N -0.397400 APT charges: 1 1 C 0.190573 2 H 0.049946 3 H 0.049946 4 H 0.049946 5 C 0.190573 6 H 0.049946 7 H 0.049946 8 H 0.049946 9 C 0.190573 10 H 0.049946 11 H 0.049946 12 H 0.049946 13 C 0.190573 14 H 0.049946 15 H 0.049946 16 H 0.049946 17 N -0.361649 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340412 5 C 0.340412 9 C 0.340412 13 C 0.340412 17 N -0.361649 Electronic spatial extent (au): = 447.1612 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8375 YY= -25.8375 ZZ= -25.8375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1119 YYYY= -181.1119 ZZZZ= -181.1119 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9891 XXZZ= -53.9891 YYZZ= -53.9891 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130777049863D+02 E-N=-9.116153631568D+02 KE= 2.120105488118D+02 Symmetry A KE= 8.621744934756D+01 Symmetry B1 KE= 4.193103315475D+01 Symmetry B2 KE= 4.193103315475D+01 Symmetry B3 KE= 4.193103315475D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648779 21.960541 2 (T2)--O -10.414370 15.884885 3 (T2)--O -10.414370 15.884885 4 (T2)--O -10.414370 15.884885 5 (A1)--O -10.414351 15.880954 6 (A1)--O -1.196364 1.779294 7 (T2)--O -0.925523 1.424995 8 (T2)--O -0.925523 1.424995 9 (T2)--O -0.925523 1.424995 10 (A1)--O -0.807438 1.477615 11 (T2)--O -0.698923 1.209603 12 (T2)--O -0.698923 1.209603 13 (T2)--O -0.698923 1.209603 14 (E)--O -0.622469 1.005160 15 (E)--O -0.622469 1.005160 16 (T1)--O -0.580353 1.123475 17 (T1)--O -0.580353 1.123475 18 (T1)--O -0.580353 1.123475 19 (T2)--O -0.579321 1.322558 20 (T2)--O -0.579321 1.322558 21 (T2)--O -0.579321 1.322558 22 (A1)--V -0.133086 1.098051 23 (A1)--V -0.068664 1.893789 24 (T2)--V -0.066638 1.237287 25 (T2)--V -0.066638 1.237287 26 (T2)--V -0.066638 1.237287 27 (T2)--V -0.026340 1.423185 28 (T2)--V -0.026340 1.423185 29 (T2)--V -0.026340 1.423185 30 (E)--V -0.011613 0.925493 31 (E)--V -0.011613 0.925493 32 (T2)--V -0.004308 1.250270 33 (T2)--V -0.004308 1.250270 34 (T2)--V -0.004308 1.250270 35 (T1)--V 0.038864 1.082416 36 (T1)--V 0.038864 1.082416 37 (T1)--V 0.038864 1.082416 38 (T2)--V 0.291600 1.860536 39 (T2)--V 0.291600 1.860536 40 (T2)--V 0.291600 1.860536 41 (E)--V 0.296740 1.612324 42 (E)--V 0.296740 1.612324 43 (A1)--V 0.371208 2.561667 44 (T2)--V 0.448368 1.799581 45 (T2)--V 0.448368 1.799581 46 (T2)--V 0.448368 1.799581 47 (T2)--V 0.548203 2.690267 48 (T2)--V 0.548203 2.690267 49 (T2)--V 0.548203 2.690267 50 (T1)--V 0.624768 2.184186 51 (T1)--V 0.624768 2.184186 52 (T1)--V 0.624768 2.184186 53 (T1)--V 0.678514 2.039312 54 (T1)--V 0.678514 2.039312 55 (T1)--V 0.678514 2.039312 56 (A1)--V 0.679548 2.464492 57 (A1)--V 0.729933 2.008988 58 (T2)--V 0.731129 2.542651 59 (T2)--V 0.731129 2.542651 60 (T2)--V 0.731129 2.542651 61 (E)--V 0.738251 2.409723 62 (E)--V 0.738251 2.409723 63 (T2)--V 0.779146 2.514900 64 (T2)--V 0.779146 2.514900 65 (T2)--V 0.779146 2.514900 66 (E)--V 1.035896 2.366715 67 (E)--V 1.035896 2.366715 68 (T2)--V 1.274909 2.475820 69 (T2)--V 1.274909 2.475820 70 (T2)--V 1.274909 2.475820 71 (T1)--V 1.302846 2.559903 72 (T1)--V 1.302846 2.559903 73 (T1)--V 1.302846 2.559903 74 (A1)--V 1.588064 3.270565 75 (T2)--V 1.618709 3.118857 76 (T2)--V 1.618709 3.118857 77 (T2)--V 1.618709 3.118857 78 (E)--V 1.639085 2.948506 79 (E)--V 1.639085 2.948506 80 (T2)--V 1.692680 3.371977 81 (T2)--V 1.692680 3.371977 82 (T2)--V 1.692680 3.371977 83 (T1)--V 1.822210 2.892499 84 (T1)--V 1.822210 2.892499 85 (T1)--V 1.822210 2.892499 86 (A2)--V 1.836556 2.834208 87 (T2)--V 1.868410 3.234547 88 (T2)--V 1.868410 3.234547 89 (T2)--V 1.868410 3.234547 90 (A1)--V 1.905971 3.698442 91 (T1)--V 1.913098 3.202293 92 (T1)--V 1.913098 3.202293 93 (T1)--V 1.913098 3.202293 94 (E)--V 1.923476 3.138692 95 (E)--V 1.923476 3.138692 96 (T2)--V 2.104983 3.465409 97 (T2)--V 2.104983 3.465409 98 (T2)--V 2.104983 3.465409 99 (T1)--V 2.218250 3.347382 100 (T1)--V 2.218250 3.347382 101 (T1)--V 2.218250 3.347382 102 (E)--V 2.407217 3.679612 103 (E)--V 2.407217 3.679612 104 (T2)--V 2.441368 3.627219 105 (T2)--V 2.441368 3.627219 106 (T2)--V 2.441368 3.627219 107 (A1)--V 2.472130 3.568376 108 (T2)--V 2.478234 3.769613 109 (T2)--V 2.478234 3.769613 110 (T2)--V 2.478234 3.769613 111 (T1)--V 2.664003 3.788355 112 (T1)--V 2.664003 3.788355 113 (T1)--V 2.664003 3.788355 114 (E)--V 2.712549 4.020387 115 (E)--V 2.712549 4.020387 116 (T2)--V 2.752582 4.201403 117 (T2)--V 2.752582 4.201403 118 (T2)--V 2.752582 4.201403 119 (A1)--V 2.959783 4.909424 120 (T2)--V 3.037588 4.951263 121 (T2)--V 3.037588 4.951263 122 (T2)--V 3.037588 4.951263 123 (T1)--V 3.205172 5.056502 124 (T1)--V 3.205172 5.056502 125 (T1)--V 3.205172 5.056502 126 (T2)--V 3.233208 5.098888 127 (T2)--V 3.233208 5.098888 128 (T2)--V 3.233208 5.098888 129 (E)--V 3.324320 5.146942 130 (E)--V 3.324320 5.146942 131 (A1)--V 3.962913 10.540388 132 (A1)--V 4.311206 10.095702 133 (T2)--V 4.331668 10.115374 134 (T2)--V 4.331668 10.115374 135 (T2)--V 4.331668 10.115374 Total kinetic energy from orbitals= 2.120105488118D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.547 0.000 63.547 0.000 0.000 63.547 ******************************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: Title Card Required 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) 1.11524 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10834 4 C 1 S Ryd( 4S) 0.00001 4.13158 5 C 1 px Val( 2p) 1.11807 -0.28837 6 C 1 px Ryd( 3p) 0.00313 0.48237 7 C 1 py Val( 2p) 1.11807 -0.28837 8 C 1 py Ryd( 3p) 0.00313 0.48237 9 C 1 pz Val( 2p) 1.11807 -0.28837 10 C 1 pz Ryd( 3p) 0.00313 0.48237 11 C 1 dxy Ryd( 3d) 0.00114 2.26500 12 C 1 dxz Ryd( 3d) 0.00114 2.26500 13 C 1 dyz Ryd( 3d) 0.00114 2.26500 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 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47458 18 H 2 px Ryd( 2p) 0.00019 2.37449 19 H 2 py Ryd( 2p) 0.00012 2.35341 20 H 2 pz Ryd( 2p) 0.00019 2.37449 21 H 3 S Val( 1S) 0.72993 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47458 23 H 3 px Ryd( 2p) 0.00019 2.37449 24 H 3 py Ryd( 2p) 0.00019 2.37449 25 H 3 pz Ryd( 2p) 0.00012 2.35341 26 H 4 S Val( 1S) 0.72993 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47458 28 H 4 px Ryd( 2p) 0.00012 2.35341 29 H 4 py Ryd( 2p) 0.00019 2.37449 30 H 4 pz Ryd( 2p) 0.00019 2.37449 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11524 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10834 34 C 5 S Ryd( 4S) 0.00001 4.13158 35 C 5 px Val( 2p) 1.11807 -0.28837 36 C 5 px Ryd( 3p) 0.00313 0.48237 37 C 5 py Val( 2p) 1.11807 -0.28837 38 C 5 py Ryd( 3p) 0.00313 0.48237 39 C 5 pz Val( 2p) 1.11807 -0.28837 40 C 5 pz Ryd( 3p) 0.00313 0.48237 41 C 5 dxy Ryd( 3d) 0.00114 2.26500 42 C 5 dxz Ryd( 3d) 0.00114 2.26500 43 C 5 dyz Ryd( 3d) 0.00114 2.26500 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 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47458 48 H 6 px Ryd( 2p) 0.00019 2.37449 49 H 6 py Ryd( 2p) 0.00012 2.35341 50 H 6 pz Ryd( 2p) 0.00019 2.37449 51 H 7 S Val( 1S) 0.72993 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47458 53 H 7 px Ryd( 2p) 0.00019 2.37449 54 H 7 py Ryd( 2p) 0.00019 2.37449 55 H 7 pz Ryd( 2p) 0.00012 2.35341 56 H 8 S Val( 1S) 0.72993 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47458 58 H 8 px Ryd( 2p) 0.00012 2.35341 59 H 8 py Ryd( 2p) 0.00019 2.37449 60 H 8 pz Ryd( 2p) 0.00019 2.37449 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11524 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10834 64 C 9 S Ryd( 4S) 0.00001 4.13158 65 C 9 px Val( 2p) 1.11807 -0.28837 66 C 9 px Ryd( 3p) 0.00313 0.48237 67 C 9 py Val( 2p) 1.11807 -0.28837 68 C 9 py Ryd( 3p) 0.00313 0.48237 69 C 9 pz Val( 2p) 1.11807 -0.28837 70 C 9 pz Ryd( 3p) 0.00313 0.48237 71 C 9 dxy Ryd( 3d) 0.00114 2.26500 72 C 9 dxz Ryd( 3d) 0.00114 2.26500 73 C 9 dyz Ryd( 3d) 0.00114 2.26500 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 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47458 78 H 10 px Ryd( 2p) 0.00012 2.35341 79 H 10 py Ryd( 2p) 0.00019 2.37449 80 H 10 pz Ryd( 2p) 0.00019 2.37449 81 H 11 S Val( 1S) 0.72993 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47458 83 H 11 px Ryd( 2p) 0.00019 2.37449 84 H 11 py Ryd( 2p) 0.00012 2.35341 85 H 11 pz Ryd( 2p) 0.00019 2.37449 86 H 12 S Val( 1S) 0.72993 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47458 88 H 12 px Ryd( 2p) 0.00019 2.37449 89 H 12 py Ryd( 2p) 0.00019 2.37449 90 H 12 pz Ryd( 2p) 0.00012 2.35341 91 C 13 S Cor( 1S) 1.99947 -10.29169 92 C 13 S Val( 2S) 1.11524 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10834 94 C 13 S Ryd( 4S) 0.00001 4.13158 95 C 13 px Val( 2p) 1.11807 -0.28837 96 C 13 px Ryd( 3p) 0.00313 0.48237 97 C 13 py Val( 2p) 1.11807 -0.28837 98 C 13 py Ryd( 3p) 0.00313 0.48237 99 C 13 pz Val( 2p) 1.11807 -0.28837 100 C 13 pz Ryd( 3p) 0.00313 0.48237 101 C 13 dxy Ryd( 3d) 0.00114 2.26500 102 C 13 dxz Ryd( 3d) 0.00114 2.26500 103 C 13 dyz Ryd( 3d) 0.00114 2.26500 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 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47458 108 H 14 px Ryd( 2p) 0.00019 2.37449 109 H 14 py Ryd( 2p) 0.00019 2.37449 110 H 14 pz Ryd( 2p) 0.00012 2.35341 111 H 15 S Val( 1S) 0.72993 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00012 2.35341 114 H 15 py Ryd( 2p) 0.00019 2.37449 115 H 15 pz Ryd( 2p) 0.00019 2.37449 116 H 16 S Val( 1S) 0.72993 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47458 118 H 16 px Ryd( 2p) 0.00019 2.37449 119 H 16 py Ryd( 2p) 0.00012 2.35341 120 H 16 pz Ryd( 2p) 0.00019 2.37449 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25391 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57242 124 N 17 S Ryd( 4S) 0.00000 3.84423 125 N 17 px Val( 2p) 1.34530 -0.49706 126 N 17 px Ryd( 3p) 0.00024 0.77510 127 N 17 py Val( 2p) 1.34530 -0.49706 128 N 17 py Ryd( 3p) 0.00024 0.77510 129 N 17 pz Val( 2p) 1.34530 -0.49706 130 N 17 pz Ryd( 3p) 0.00024 0.77510 131 N 17 dxy Ryd( 3d) 0.00106 2.14117 132 N 17 dxz Ryd( 3d) 0.00106 2.14117 133 N 17 dyz Ryd( 3d) 0.00106 2.14117 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71269 135 N 17 dz2 Ryd( 3d) 0.00070 1.71269 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 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 -0.48340 1.99947 4.46944 0.01449 6.48340 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 -0.48340 1.99947 4.46944 0.01449 6.48340 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 -0.48340 1.99947 4.46944 0.01449 6.48340 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 -0.29520 1.99950 5.28979 0.00591 7.29520 ======================================================================= * 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 0.4843 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 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 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98453) 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 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -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%)d50.44( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.69( 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%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0203 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 0.0293 -0.0203 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 -0.0203 0.0293 0.0293 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 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%)d50.44( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.69( 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%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0293 -0.0203 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0293 0.0293 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 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%)d50.44( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.69( 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%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0203 -0.0293 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0293 0.0203 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -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%)d50.44( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.69( 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%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0203 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 -0.0203 -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 0.0203 -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( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2372 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2372 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2372 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 -0.4843 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 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 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00458) 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 0.5152 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - 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 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 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 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - 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 /131. BD*( 1) C 9 - 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 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - 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 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 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 /126. BD*( 1) C 5 - H 8 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 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 /122. BD*( 1) C 1 - H 4 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 /124. BD*( 1) C 5 - H 6 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 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90678 45(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 135(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 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 23(v),121(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 89(v),120(v),126(v),132(v) 44(v),22(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 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90678 67(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29155 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29155 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29155 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29155 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69097 23. RY*( 2) C 1 0.00304 0.69097 24. RY*( 3) C 1 0.00145 0.91444 25. RY*( 4) C 1 0.00027 0.83201 26. RY*( 5) C 1 0.00001 2.16122 27. RY*( 6) C 1 0.00001 2.16112 28. RY*( 7) C 1 0.00001 2.15985 29. RY*( 8) C 1 0.00001 1.83148 30. RY*( 9) C 1 0.00001 1.83147 31. RY*( 10) C 1 0.00000 3.88492 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.17025 34. RY*( 3) H 2 0.00005 2.15979 35. RY*( 4) H 2 0.00000 2.77203 36. RY*( 1) H 3 0.00050 0.46986 37. RY*( 2) H 3 0.00006 2.17025 38. RY*( 3) H 3 0.00005 2.15979 39. RY*( 4) H 3 0.00000 2.77203 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00006 2.17025 42. RY*( 3) H 4 0.00005 2.15979 43. RY*( 4) H 4 0.00000 2.77203 44. RY*( 1) C 5 0.00304 0.69097 45. RY*( 2) C 5 0.00304 0.69097 46. RY*( 3) C 5 0.00145 0.91444 47. RY*( 4) C 5 0.00027 0.83201 48. RY*( 5) C 5 0.00001 2.16122 49. RY*( 6) C 5 0.00001 2.16112 50. RY*( 7) C 5 0.00001 2.15985 51. RY*( 8) C 5 0.00001 1.83148 52. RY*( 9) C 5 0.00001 1.83147 53. RY*( 10) C 5 0.00000 3.88492 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00006 2.17025 56. RY*( 3) H 6 0.00005 2.15979 57. RY*( 4) H 6 0.00000 2.77203 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00006 2.17025 60. RY*( 3) H 7 0.00005 2.15979 61. RY*( 4) H 7 0.00000 2.77203 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.17025 64. RY*( 3) H 8 0.00005 2.15979 65. RY*( 4) H 8 0.00000 2.77203 66. RY*( 1) C 9 0.00304 0.69097 67. RY*( 2) C 9 0.00304 0.69097 68. RY*( 3) C 9 0.00145 0.91444 69. RY*( 4) C 9 0.00027 0.83201 70. RY*( 5) C 9 0.00001 2.16122 71. RY*( 6) C 9 0.00001 2.16112 72. RY*( 7) C 9 0.00001 2.15985 73. RY*( 8) C 9 0.00001 1.83148 74. RY*( 9) C 9 0.00001 1.83147 75. RY*( 10) C 9 0.00000 3.88492 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00006 2.17025 78. RY*( 3) H 10 0.00005 2.15979 79. RY*( 4) H 10 0.00000 2.77203 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17025 82. RY*( 3) H 11 0.00005 2.15979 83. RY*( 4) H 11 0.00000 2.77203 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00006 2.17025 86. RY*( 3) H 12 0.00005 2.15979 87. RY*( 4) H 12 0.00000 2.77203 88. RY*( 1) C 13 0.00304 0.69097 89. RY*( 2) C 13 0.00304 0.69097 90. RY*( 3) C 13 0.00145 0.91444 91. RY*( 4) C 13 0.00027 0.83201 92. RY*( 5) C 13 0.00001 2.16122 93. RY*( 6) C 13 0.00001 2.16112 94. RY*( 7) C 13 0.00001 2.15985 95. RY*( 8) C 13 0.00001 1.83148 96. RY*( 9) C 13 0.00001 1.83147 97. RY*( 10) C 13 0.00000 3.88492 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00006 2.17025 100. RY*( 3) H 14 0.00005 2.15979 101. RY*( 4) H 14 0.00000 2.77203 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17025 104. RY*( 3) H 15 0.00005 2.15979 105. RY*( 4) H 15 0.00000 2.77203 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.17025 108. RY*( 3) H 16 0.00005 2.15979 109. RY*( 4) H 16 0.00000 2.77203 110. RY*( 1) N 17 0.00070 1.71269 111. RY*( 2) N 17 0.00070 1.71269 112. RY*( 3) N 17 0.00062 1.57212 113. RY*( 4) N 17 0.00058 2.12483 114. RY*( 5) N 17 0.00058 2.12483 115. RY*( 6) N 17 0.00058 2.12483 116. RY*( 7) N 17 0.00022 0.78917 117. RY*( 8) N 17 0.00022 0.78917 118. RY*( 9) N 17 0.00022 0.78917 119. RY*( 10) N 17 0.00000 3.84424 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06144 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06144 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06144 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 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 --- -0.0005 0.0004 0.0005 35.2977 35.2977 35.2977 Low frequencies --- 217.4079 316.4871 316.4871 Diagonal vibrational polarizability: 1.3870405 1.3870405 1.3870405 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 -- 217.4079 316.4089 316.4089 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0281 0.0610 0.0610 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 -0.02 0.02 2 1 0.20 0.00 -0.20 -0.22 0.03 0.21 -0.17 -0.03 0.17 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 0.16 -0.17 0.03 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 -0.01 0.13 -0.13 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.02 -0.02 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 -0.17 -0.03 -0.18 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 0.16 -0.17 -0.03 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.01 0.14 0.13 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.02 0.01 10 1 0.00 -0.20 -0.20 -0.03 -0.22 -0.21 0.01 -0.22 -0.22 11 1 -0.20 0.00 0.20 -0.22 -0.03 0.21 -0.24 0.03 0.25 12 1 0.20 0.20 0.00 0.18 0.18 0.00 0.25 0.25 0.02 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.02 -0.01 14 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.25 0.25 -0.02 15 1 0.00 0.20 -0.20 0.03 0.21 -0.21 0.01 -0.22 0.22 16 1 0.20 0.00 0.20 0.21 0.03 0.21 -0.24 0.03 -0.25 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 -- 316.4089 363.4019 363.4019 Red. masses -- 1.0333 2.3581 2.3581 Frc consts -- 0.0610 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 -0.22 -0.01 0.22 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 0.25 -0.25 -0.02 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 0.03 0.24 -0.25 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 0.02 0.00 0.01 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 -0.22 -0.01 -0.22 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 0.25 -0.25 0.02 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 0.03 0.24 0.25 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 -0.02 0.00 0.02 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 -0.03 0.17 0.17 0.26 -0.08 -0.07 0.14 0.15 0.15 11 1 0.13 0.01 -0.13 0.17 0.01 -0.17 -0.01 0.30 0.00 12 1 -0.17 -0.16 0.03 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 -0.02 0.00 -0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 -0.17 -0.16 -0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 15 1 -0.03 0.17 -0.17 -0.26 0.08 -0.07 -0.14 -0.15 0.15 16 1 0.14 0.01 0.13 -0.17 -0.01 -0.17 0.01 -0.30 0.00 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 -- 457.6541 457.6541 457.6541 Red. masses -- 2.3737 2.3737 2.3737 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2643 0.2643 0.2643 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 0.16 -0.06 -0.17 3 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 0.07 -0.15 -0.25 4 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 0.33 0.13 0.02 5 6 -0.09 -0.01 -0.09 -0.12 -0.01 0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.15 0.03 -0.12 -0.32 0.13 7 1 -0.02 0.14 -0.30 -0.20 0.00 0.19 0.06 -0.16 -0.05 8 1 -0.29 -0.15 -0.03 -0.20 -0.01 0.20 0.07 -0.15 -0.06 9 6 0.06 -0.16 0.06 0.13 0.02 0.09 0.06 0.00 -0.12 10 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 0.25 -0.14 -0.07 11 1 0.14 -0.29 0.12 0.05 0.21 -0.03 0.16 -0.04 -0.17 12 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 -0.02 0.14 -0.33 13 6 -0.10 0.01 -0.09 0.09 0.05 -0.09 -0.08 0.15 0.09 14 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 -0.03 0.15 0.04 15 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 -0.01 0.14 0.03 16 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 -0.12 0.23 0.14 17 7 0.10 0.00 0.11 -0.02 -0.14 0.02 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.6151 942.8960 942.8960 Red. masses -- 4.0398 2.6896 2.6896 Frc consts -- 1.2880 1.4089 1.4089 IR Inten -- 0.0000 21.4270 21.4270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 0.01 -0.04 0.12 0.14 0.14 2 1 -0.15 -0.13 -0.15 -0.17 -0.28 -0.24 0.07 0.00 0.04 3 1 -0.15 -0.15 -0.13 0.08 -0.09 0.01 0.10 0.06 0.04 4 1 -0.13 -0.15 -0.15 0.22 0.09 0.19 0.14 0.14 0.16 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.13 -0.15 -0.19 -0.29 0.24 0.16 0.09 0.00 7 1 0.15 0.15 -0.13 0.11 -0.06 -0.05 -0.12 -0.17 0.24 8 1 0.13 0.15 -0.15 0.21 0.08 -0.19 0.23 0.23 -0.12 9 6 0.15 -0.15 0.15 0.10 -0.08 0.13 0.04 -0.11 0.06 10 1 0.13 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.13 0.15 0.22 -0.21 0.15 -0.11 0.22 -0.14 12 1 0.15 -0.15 0.13 -0.08 0.03 -0.13 0.17 -0.03 0.11 13 6 -0.15 0.15 0.15 0.11 -0.09 -0.14 -0.06 -0.01 -0.02 14 1 -0.15 0.15 0.13 -0.05 0.00 0.10 -0.05 0.19 0.17 15 1 -0.13 0.15 0.15 0.06 -0.13 -0.04 0.29 -0.21 -0.19 16 1 -0.15 0.13 0.15 0.21 -0.20 -0.16 -0.02 0.14 0.18 17 7 0.00 0.00 0.00 -0.12 0.21 0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 942.8960 1080.3132 1080.3132 Red. masses -- 2.6896 1.1939 1.1939 Frc consts -- 1.4089 0.8209 0.8209 IR Inten -- 21.4270 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.04 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.00 -0.03 -0.06 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.18 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.01 0.02 -0.09 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.16 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.04 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.12 -0.05 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.24 -0.15 -0.23 0.22 -0.11 -0.23 0.11 0.11 0.00 15 1 0.06 -0.01 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 16 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 17 7 -0.10 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.3132 1187.7572 1187.7572 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 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.03 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.03 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.03 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 15 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 16 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6210 1305.6210 1305.6210 Red. masses -- 2.0694 2.0694 2.0694 Frc consts -- 2.0784 2.0784 2.0784 IR Inten -- 1.0704 1.0704 1.0704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.13 -0.14 -0.23 -0.24 0.02 0.02 0.09 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.26 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.06 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.15 0.23 -0.13 -0.04 0.10 0.25 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.02 -0.13 -0.15 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 14 1 0.22 -0.02 -0.17 -0.18 0.01 0.07 -0.02 -0.29 -0.16 15 1 0.07 0.11 -0.19 0.01 -0.12 0.15 -0.23 0.24 0.16 16 1 -0.19 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.08 -0.26 17 7 0.11 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.7636 1455.7636 1455.7636 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4264 1.4264 1.4264 IR Inten -- 5.9082 5.9082 5.9082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.16 0.04 0.12 0.08 -0.09 -0.19 -0.08 3 1 0.15 0.16 0.33 0.06 0.08 0.13 -0.11 -0.08 -0.20 4 1 0.34 0.17 0.15 0.11 0.04 0.06 -0.21 -0.09 -0.11 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 0.03 0.02 -0.02 6 1 -0.06 -0.08 0.02 0.17 0.37 -0.18 -0.08 -0.18 0.08 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 -0.11 -0.08 0.19 8 1 -0.08 -0.06 0.03 0.35 0.17 -0.16 -0.19 -0.08 0.11 9 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.03 -0.01 0.02 0.27 -0.12 0.14 11 1 0.16 -0.32 0.15 0.01 -0.05 0.04 0.12 -0.26 0.12 12 1 0.13 -0.15 0.30 0.01 -0.04 0.05 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 14 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 0.15 -0.13 -0.29 15 1 -0.11 0.07 0.05 0.27 -0.14 -0.12 0.29 -0.12 -0.15 16 1 -0.07 0.10 0.03 0.14 -0.29 -0.15 0.12 -0.27 -0.13 17 7 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7891 1489.7891 1489.7891 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 -0.07 0.14 0.18 0.26 0.00 -0.26 -0.19 -0.14 0.07 3 1 0.07 -0.19 -0.14 0.19 -0.07 0.14 -0.25 0.25 0.00 4 1 0.00 -0.25 0.25 -0.14 0.07 -0.19 0.14 0.19 -0.07 5 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.07 0.14 -0.18 0.25 0.00 0.26 0.19 0.14 0.07 7 1 0.07 -0.19 0.14 0.18 -0.06 -0.14 0.26 -0.25 0.00 8 1 0.00 -0.25 -0.25 -0.14 0.07 0.19 -0.14 -0.19 -0.07 9 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 10 1 0.00 0.26 0.26 0.14 0.07 0.19 0.14 -0.19 -0.07 11 1 -0.07 -0.14 0.19 -0.25 0.00 0.25 -0.19 0.14 0.07 12 1 0.07 0.19 -0.14 -0.19 -0.07 -0.14 -0.26 -0.25 0.00 13 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 14 1 0.07 0.19 0.14 -0.19 -0.07 0.14 0.25 0.25 0.00 15 1 0.00 0.25 -0.26 0.14 0.06 -0.18 -0.14 0.19 -0.07 16 1 -0.07 -0.14 -0.19 -0.25 0.00 -0.25 0.19 -0.14 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1255 1504.1255 1509.2514 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5762 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 0.04 0.04 0.04 2 1 -0.23 0.03 0.26 0.12 0.17 0.03 -0.11 -0.24 -0.11 3 1 -0.16 0.01 -0.16 0.21 -0.26 -0.06 -0.11 -0.11 -0.24 4 1 0.13 -0.10 0.22 -0.11 -0.24 0.14 -0.24 -0.11 -0.11 5 6 -0.02 0.00 -0.02 0.01 -0.02 -0.01 -0.04 -0.04 0.04 6 1 0.23 -0.03 0.26 -0.12 -0.17 0.03 0.11 0.24 -0.11 7 1 0.16 -0.01 -0.16 -0.21 0.26 -0.06 0.11 0.11 -0.24 8 1 -0.13 0.10 0.22 0.11 0.24 0.14 0.24 0.11 -0.11 9 6 -0.02 0.00 0.02 0.01 0.02 0.01 -0.04 0.04 -0.04 10 1 -0.13 -0.10 -0.22 0.11 -0.24 -0.14 0.24 -0.11 0.11 11 1 0.23 0.03 -0.26 -0.12 0.17 -0.03 0.11 -0.24 0.11 12 1 0.16 0.01 0.16 -0.21 -0.26 0.06 0.11 -0.11 0.24 13 6 0.02 0.00 0.02 -0.01 -0.02 0.01 0.04 -0.04 -0.04 14 1 -0.16 -0.01 0.16 0.21 0.26 0.06 -0.11 0.11 0.24 15 1 0.13 0.10 -0.22 -0.11 0.24 -0.14 -0.24 0.11 0.11 16 1 -0.23 -0.03 -0.26 0.12 -0.17 -0.03 -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 -- 1534.5889 1534.5889 1534.5889 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4676 1.4676 1.4676 IR Inten -- 53.1606 53.1606 53.1606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 0.16 -0.14 -0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 0.06 0.15 0.23 -0.24 0.21 -0.03 0.20 -0.17 0.02 4 1 -0.08 0.24 -0.31 0.17 0.16 0.00 -0.13 -0.13 0.02 5 6 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 -0.09 0.01 -0.11 -0.05 -0.22 0.16 0.29 0.05 0.25 7 1 -0.07 0.02 0.07 -0.15 0.29 -0.15 0.26 -0.11 -0.16 8 1 0.07 -0.02 -0.09 0.08 0.31 0.24 -0.20 -0.01 0.18 9 6 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 10 1 -0.18 0.03 -0.14 0.01 0.27 0.28 -0.14 0.15 0.02 11 1 0.25 -0.05 -0.21 -0.06 -0.18 0.23 0.18 -0.13 -0.05 12 1 0.23 0.12 0.13 0.04 0.22 -0.19 0.21 0.19 0.01 13 6 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 14 1 0.10 0.25 0.17 0.12 0.14 0.02 0.27 0.12 -0.16 15 1 -0.03 0.29 -0.26 -0.09 0.12 -0.03 -0.21 0.02 0.17 16 1 0.00 -0.20 -0.20 0.09 -0.09 0.01 0.30 -0.06 0.24 17 7 -0.02 -0.03 0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.0879 3088.0879 3088.0879 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7873 5.7873 5.7873 IR Inten -- 1.0717 1.0717 1.0717 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 -0.17 0.18 -0.17 -0.15 0.16 -0.15 -0.17 0.18 -0.17 3 1 -0.17 -0.17 0.18 -0.16 -0.16 0.17 -0.16 -0.16 0.18 4 1 0.18 -0.17 -0.17 0.16 -0.15 -0.15 0.18 -0.16 -0.16 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 -0.16 0.17 0.16 0.17 -0.18 -0.17 -0.16 0.17 0.16 7 1 -0.16 -0.16 -0.17 0.17 0.17 0.18 -0.16 -0.16 -0.17 8 1 0.17 -0.16 0.16 -0.18 0.17 -0.17 0.17 -0.16 0.16 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 0.18 0.17 -0.17 0.17 0.16 -0.16 -0.17 -0.16 0.16 11 1 -0.17 -0.18 -0.17 -0.16 -0.17 -0.16 0.16 0.17 0.16 12 1 -0.17 0.17 0.18 -0.16 0.16 0.17 0.16 -0.16 -0.17 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.16 0.16 -0.17 0.17 -0.17 0.18 0.16 -0.16 0.18 15 1 0.17 0.16 0.16 -0.17 -0.16 -0.16 -0.18 -0.16 -0.16 16 1 -0.16 -0.17 0.16 0.16 0.17 -0.16 0.17 0.18 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.2680 3190.1021 3190.1021 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8264 6.6481 6.6481 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.03 0.00 -0.03 2 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 0.01 0.00 0.00 3 1 -0.16 -0.16 0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 4 1 0.17 -0.16 -0.16 0.00 0.00 0.01 -0.21 0.20 0.20 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 0.01 0.00 0.00 7 1 0.16 0.16 0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 8 1 -0.17 0.16 -0.16 0.00 0.00 -0.01 -0.21 0.20 -0.20 9 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.03 0.00 0.03 10 1 -0.17 -0.16 0.16 0.00 0.01 0.00 0.21 0.20 -0.20 11 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 0.00 0.00 0.01 12 1 0.16 -0.16 -0.17 0.20 -0.20 -0.21 0.20 -0.20 -0.21 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.16 0.16 -0.17 0.20 -0.20 0.21 0.20 -0.20 0.21 15 1 0.17 0.16 0.16 0.00 0.01 0.00 0.21 0.20 0.20 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.00 0.00 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.1021 3190.9373 3190.9373 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6481 6.6590 6.6590 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 0.23 -0.24 0.23 3 1 0.00 -0.01 0.00 0.19 0.20 -0.21 -0.13 -0.12 0.13 4 1 -0.21 0.20 0.20 0.21 -0.21 -0.20 0.12 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 -0.01 0.00 0.00 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.21 -0.20 0.20 -0.21 0.21 -0.20 -0.12 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 -0.12 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.01 0.00 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 0.00 -0.01 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 15 1 0.21 0.20 0.20 0.21 0.21 0.20 0.12 0.10 0.11 16 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 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 -- 3195.0759 3195.0759 3195.0759 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6689 6.6689 6.6689 IR Inten -- 0.7802 0.7802 0.7802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 0.10 -0.11 0.11 -0.13 0.13 -0.12 -0.23 0.24 -0.23 3 1 0.13 0.14 -0.14 0.22 0.22 -0.23 0.12 0.11 -0.12 4 1 0.24 -0.23 -0.23 0.11 -0.11 -0.10 -0.13 0.12 0.13 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 0.12 -0.12 -0.12 0.12 -0.12 -0.11 -0.23 0.24 0.23 7 1 0.10 0.11 0.11 -0.23 -0.23 -0.25 0.12 0.11 0.12 8 1 0.23 -0.22 0.22 -0.14 0.14 -0.13 -0.13 0.12 -0.13 9 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 10 1 0.25 0.24 -0.24 0.11 0.11 -0.10 0.12 0.11 -0.12 11 1 0.11 0.12 0.12 -0.13 -0.13 -0.12 0.23 0.24 0.23 12 1 0.12 -0.13 -0.13 0.22 -0.22 -0.23 -0.13 0.12 0.13 13 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 14 1 0.10 -0.11 0.11 -0.23 0.23 -0.25 -0.13 0.12 -0.13 15 1 0.24 0.22 0.22 -0.14 -0.14 -0.13 0.12 0.11 0.12 16 1 0.13 0.14 -0.13 0.12 0.12 -0.11 0.23 0.24 -0.23 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 -- 390.90425 390.90425 390.90425 X 0.00000 0.79467 -0.60704 Y 0.00000 0.60704 0.79467 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61684 4.61684 4.61684 Zero-point vibrational energy 431964.9 (Joules/Mol) 103.24208 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.80 455.24 455.24 455.24 522.85 (Kelvin) 522.85 658.46 658.46 658.46 1058.38 1356.62 1356.62 1356.62 1554.33 1554.33 1554.33 1708.92 1708.92 1878.50 1878.50 1878.50 2094.52 2094.52 2094.52 2143.47 2143.47 2143.47 2164.10 2164.10 2171.47 2207.93 2207.93 2207.93 4443.06 4443.06 4443.06 4453.39 4589.84 4589.84 4589.84 4591.04 4591.04 4597.00 4597.00 4597.00 Zero-point correction= 0.164527 (Hartree/Particle) Thermal correction to Energy= 0.171005 Thermal correction to Enthalpy= 0.171949 Thermal correction to Gibbs Free Energy= 0.138160 Sum of electronic and zero-point Energies= -214.016800 Sum of electronic and thermal Energies= -214.010322 Sum of electronic and thermal Enthalpies= -214.009378 Sum of electronic and thermal Free Energies= -214.043166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.594 71.114 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.530 18.633 11.634 Vibration 1 0.646 1.815 1.981 Vibration 2 0.703 1.642 1.329 Vibration 3 0.703 1.642 1.329 Vibration 4 0.703 1.642 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 0.282357D-63 -63.549202 -146.327445 Total V=0 0.134178D+13 12.127680 27.925015 Vib (Bot) 0.154480D-74 -74.811129 -172.258990 Vib (Bot) 1 0.910811D+00 -0.040572 -0.093419 Vib (Bot) 2 0.595382D+00 -0.225204 -0.518551 Vib (Bot) 3 0.595382D+00 -0.225204 -0.518551 Vib (Bot) 4 0.595382D+00 -0.225204 -0.518551 Vib (Bot) 5 0.503228D+00 -0.298235 -0.686711 Vib (Bot) 6 0.503228D+00 -0.298235 -0.686711 Vib (Bot) 7 0.372372D+00 -0.429023 -0.987861 Vib (Bot) 8 0.372372D+00 -0.429023 -0.987861 Vib (Bot) 9 0.372372D+00 -0.429023 -0.987861 Vib (V=0) 0.734097D+01 0.865753 1.993471 Vib (V=0) 1 0.153903D+01 0.187246 0.431150 Vib (V=0) 2 0.127748D+01 0.106355 0.244892 Vib (V=0) 3 0.127748D+01 0.106355 0.244892 Vib (V=0) 4 0.127748D+01 0.106355 0.244892 Vib (V=0) 5 0.120939D+01 0.082568 0.190119 Vib (V=0) 6 0.120939D+01 0.082568 0.190119 Vib (V=0) 7 0.112343D+01 0.050545 0.116384 Vib (V=0) 8 0.112343D+01 0.050545 0.116384 Vib (V=0) 9 0.112343D+01 0.050545 0.116384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729073D+04 3.862771 8.894358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070648 -0.000070648 -0.000070648 2 1 -0.000005663 0.000099737 -0.000005663 3 1 -0.000005663 -0.000005663 0.000099737 4 1 0.000099737 -0.000005663 -0.000005663 5 6 0.000070648 0.000070648 -0.000070648 6 1 0.000005663 -0.000099737 -0.000005663 7 1 0.000005663 0.000005663 0.000099737 8 1 -0.000099737 0.000005663 -0.000005663 9 6 0.000070648 -0.000070648 0.000070648 10 1 -0.000099737 -0.000005663 0.000005663 11 1 0.000005663 0.000099737 0.000005663 12 1 0.000005663 -0.000005663 -0.000099737 13 6 -0.000070648 0.000070648 0.000070648 14 1 -0.000005663 0.000005663 -0.000099737 15 1 0.000099737 0.000005663 0.000005663 16 1 -0.000005663 -0.000099737 0.000005663 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099737 RMS 0.000059414 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 0.00402 0.00402 0.00402 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05312 Eigenvalues --- 0.06415 0.06415 0.06415 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 0.19524 0.19524 0.19524 0.23883 Eigenvalues --- 0.42314 0.42314 0.42314 0.61484 0.66918 Eigenvalues --- 0.66918 0.66918 0.77941 0.77941 0.77941 Eigenvalues --- 0.90661 0.90661 0.90661 0.94138 0.94138 Angle between quadratic step and forces= 39.80 degrees. ClnCor: largest displacement from symmetrization is 2.12D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Y1 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Z1 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 X2 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Y2 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 Z2 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 X3 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Y3 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Z3 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 X4 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 Y4 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Z4 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 X5 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 Y5 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 Z5 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 X6 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Y6 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 Z6 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 X7 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Y7 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Z7 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 X8 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 Y8 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Z8 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 X9 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 Y9 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Z9 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 X10 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 Y10 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Z10 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 X11 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Y11 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 Z11 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 X12 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Y12 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Z12 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 X13 1.64698 -0.00007 0.00000 -0.00008 -0.00008 1.64691 Y13 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 Z13 -1.64698 0.00007 0.00000 0.00008 0.00008 -1.64691 X14 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Y14 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Z14 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 X15 0.44032 0.00010 0.00000 0.00084 0.00084 0.44116 Y15 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 Z15 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 X16 2.82771 -0.00001 0.00000 0.00026 0.00026 2.82796 Y16 -0.44032 -0.00010 0.00000 -0.00084 -0.00084 -0.44116 Z16 -2.82771 0.00001 0.00000 -0.00026 -0.00026 -2.82796 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 0.000100 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-5.203690D-07 Optimization completed. -- Stationary point found. 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 15:58:10 2019.