Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NMe3_freq.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 N 0. 0. 0. C 0.87154 0.87154 0.87154 H 1.49634 1.49634 0.23312 H 0.23312 1.49634 1.49634 H 1.49634 0.23312 1.49634 C -0.87154 -0.87154 0.87154 H -1.49634 -0.23312 1.49634 H -1.49634 -1.49634 0.23312 H -0.23312 -1.49634 1.49634 C 0.87154 -0.87154 -0.87154 H 0.23312 -1.49634 -1.49634 H 1.49634 -0.23312 -1.49634 H 1.49634 -1.49634 -0.23312 C -0.87154 0.87154 -0.87154 H -0.23312 1.49634 -1.49634 H -1.49634 0.23312 -1.49634 H -1.49634 1.49634 -0.23312 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871539 0.871539 0.871539 3 1 0 1.496342 1.496342 0.233120 4 1 0 0.233120 1.496342 1.496342 5 1 0 1.496342 0.233120 1.496342 6 6 0 -0.871539 -0.871539 0.871539 7 1 0 -1.496342 -0.233120 1.496342 8 1 0 -1.496342 -1.496342 0.233120 9 1 0 -0.233120 -1.496342 1.496342 10 6 0 0.871539 -0.871539 -0.871539 11 1 0 0.233120 -1.496342 -1.496342 12 1 0 1.496342 -0.233120 -1.496342 13 1 0 1.496342 -1.496342 -0.233120 14 6 0 -0.871539 0.871539 -0.871539 15 1 0 -0.233120 1.496342 -1.496342 16 1 0 -1.496342 0.233120 -1.496342 17 1 0 -1.496342 1.496342 -0.233120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509550 0.000000 3 H 2.128949 1.090108 0.000000 4 H 2.128949 1.090108 1.786466 0.000000 5 H 2.128949 1.090108 1.786466 1.786466 0.000000 6 C 1.509550 2.465085 3.409003 2.686543 2.686543 7 H 2.128949 2.686543 3.680071 2.445829 3.028785 8 H 2.128949 3.409003 4.232294 3.680071 3.680071 9 H 2.128949 2.686543 3.680071 3.028785 2.445829 10 C 1.509550 2.465085 2.686543 3.409003 2.686543 11 H 2.128949 3.409003 3.680071 4.232294 3.680071 12 H 2.128949 2.686543 2.445829 3.680071 3.028785 13 H 2.128949 2.686543 3.028785 3.680071 2.445829 14 C 1.509550 2.465085 2.686543 2.686543 3.409003 15 H 2.128949 2.686543 2.445829 3.028785 3.680071 16 H 2.128949 3.409003 3.680071 3.680071 4.232294 17 H 2.128949 2.686543 3.028785 2.445829 3.680071 6 7 8 9 10 6 C 0.000000 7 H 1.090108 0.000000 8 H 1.090108 1.786466 0.000000 9 H 1.090108 1.786466 1.786466 0.000000 10 C 2.465085 3.409003 2.686543 2.686543 0.000000 11 H 2.686543 3.680071 2.445829 3.028785 1.090108 12 H 3.409003 4.232294 3.680071 3.680071 1.090108 13 H 2.686543 3.680071 3.028785 2.445829 1.090108 14 C 2.465085 2.686543 2.686543 3.409003 2.465085 15 H 3.409003 3.680071 3.680071 4.232294 2.686543 16 H 2.686543 3.028785 2.445829 3.680071 2.686543 17 H 2.686543 2.445829 3.028785 3.680071 3.409003 11 12 13 14 15 11 H 0.000000 12 H 1.786466 0.000000 13 H 1.786466 1.786466 0.000000 14 C 2.686543 2.686543 3.409003 0.000000 15 H 3.028785 2.445829 3.680071 1.090108 0.000000 16 H 2.445829 3.028785 3.680071 1.090108 1.786466 17 H 3.680071 3.680071 4.232294 1.090108 1.786466 16 17 16 H 0.000000 17 H 1.786466 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871539 0.871539 0.871539 3 1 0 1.496342 1.496342 0.233120 4 1 0 0.233120 1.496342 1.496342 5 1 0 1.496342 0.233120 1.496342 6 6 0 -0.871539 -0.871539 0.871539 7 1 0 -1.496342 -0.233120 1.496342 8 1 0 -1.496342 -1.496342 0.233120 9 1 0 -0.233120 -1.496342 1.496342 10 6 0 0.871539 -0.871539 -0.871539 11 1 0 0.233120 -1.496342 -1.496342 12 1 0 1.496342 -0.233120 -1.496342 13 1 0 1.496342 -1.496342 -0.233120 14 6 0 -0.871539 0.871539 -0.871539 15 1 0 -0.233120 1.496342 -1.496342 16 1 0 -1.496342 0.233120 -1.496342 17 1 0 -1.496342 1.496342 -0.233120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6169009 4.6169009 4.6169009 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 213.0814493580 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) = -214.181326689 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 4.19D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.09D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.53D-14 4.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92554 -0.92554 -0.80747 Alpha occ. eigenvalues -- -0.69894 -0.69894 -0.69894 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58037 -0.58037 -0.58037 -0.57933 -0.57933 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13306 -0.06866 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01160 -0.01160 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03889 0.03889 Alpha virt. eigenvalues -- 0.03889 0.29158 0.29158 0.29158 0.29673 Alpha virt. eigenvalues -- 0.29673 0.37122 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67963 Alpha virt. eigenvalues -- 0.72997 0.73117 0.73117 0.73117 0.73829 Alpha virt. eigenvalues -- 0.73829 0.77920 0.77920 0.77920 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27490 1.27490 1.27490 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58808 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63905 1.63905 1.69265 1.69265 Alpha virt. eigenvalues -- 1.69265 1.82229 1.82229 1.82229 1.83660 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90595 1.91325 Alpha virt. eigenvalues -- 1.91325 1.91325 1.92362 1.92362 2.10502 Alpha virt. eigenvalues -- 2.10502 2.10502 2.21827 2.21827 2.21827 Alpha virt. eigenvalues -- 2.40726 2.40726 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47234 2.47841 2.47841 2.47841 2.66418 Alpha virt. eigenvalues -- 2.66418 2.66418 2.71269 2.71269 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95999 3.03777 3.03777 Alpha virt. eigenvalues -- 3.03777 3.20534 3.20534 3.20534 3.23335 Alpha virt. eigenvalues -- 3.23335 3.23335 3.32452 3.32452 3.96294 Alpha virt. eigenvalues -- 4.31122 4.33170 4.33170 4.33170 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 -0.00034 0.00000 14 4XZ 0.00000 0.00000 -0.00034 0.00000 0.00000 15 4YZ 0.00000 -0.00034 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 19 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 20 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 23 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 24 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 25 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 26 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 28 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 29 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 30 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 31 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 32 2S -0.00004 0.00096 0.00096 0.00196 0.00108 33 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 34 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 35 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 36 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 37 2S -0.00004 0.00196 0.00096 0.00096 0.00108 38 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 39 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 40 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 41 5 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 42 2S -0.00004 0.00096 0.00196 0.00096 0.00108 43 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 44 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 45 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 46 6 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 47 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 48 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 49 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 50 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 51 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 52 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 53 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 54 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 55 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 56 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 57 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 58 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 59 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 60 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 61 7 H 1S -0.00002 0.00006 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131 17 H 1S 0.21870 -0.12654 0.35499 -0.35499 0.00000 132 2S 0.30815 -0.18776 0.34221 -0.34221 0.00000 133 3PX 0.26912 -0.14876 0.29867 -0.28617 -0.01812 134 3PY -0.26912 0.19963 -0.28617 0.29867 -0.01812 135 3PZ -0.31482 0.14969 -0.29137 0.29137 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23335 3.23335 3.23335 3.32452 3.32452 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.02407 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.02407 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.02407 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.51082 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.51082 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.51082 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.18466 0.00611 11 4YY 0.00000 0.00000 0.00000 0.09762 0.15686 12 4ZZ 0.00000 0.00000 0.00000 0.08704 -0.16297 13 4XY 0.00000 0.00000 -0.27764 0.00000 0.00000 14 4XZ 0.00000 -0.27764 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0.12764 -0.23900 55 4XX 0.04300 0.06850 -0.06850 -0.03980 0.00132 56 4YY 0.06850 0.04300 -0.06850 0.02104 0.03381 57 4ZZ 0.06850 0.06850 -0.04300 0.01876 -0.03512 58 4XY 0.14481 0.14481 0.55100 -0.24474 0.45827 59 4XZ -0.14481 0.55100 0.14481 0.27450 0.44108 60 4YZ 0.55100 -0.14481 0.14481 -0.51924 0.01719 61 7 H 1S -0.22537 0.36261 0.22537 0.20660 0.33197 62 2S -0.14620 0.22206 0.14620 0.17739 0.28504 63 3PX -0.22316 0.27543 0.20941 0.16348 0.27545 64 3PY 0.19126 -0.26639 -0.19126 -0.18258 -0.29338 65 3PZ 0.20941 -0.27543 -0.22316 -0.17494 -0.26832 66 8 H 1S -0.22537 -0.22537 -0.36261 0.18420 -0.34491 67 2S -0.14620 -0.14620 -0.22206 0.15815 -0.29614 68 3PX -0.22316 -0.20941 -0.27543 0.14490 -0.28566 69 3PY -0.20941 -0.22316 -0.27543 0.15681 -0.27930 70 3PZ -0.19126 -0.19126 -0.26639 0.16278 -0.30481 71 9 H 1S 0.36261 -0.22537 0.22537 -0.39079 0.01293 72 2S 0.22206 -0.14620 0.14620 -0.33554 0.01111 73 3PX -0.26639 0.19126 -0.19126 0.34537 -0.01143 74 3PY 0.27543 -0.22316 0.20941 -0.31984 0.01734 75 3PZ -0.27543 0.20941 -0.22316 0.32029 -0.00385 76 10 C 1S -0.01842 0.01842 0.01842 0.00000 0.00000 77 2S -0.00398 0.00398 0.00398 0.00000 0.00000 78 2PX -0.41009 -0.10556 -0.10556 -0.34451 0.01140 79 2PY -0.10556 -0.41009 0.10556 -0.18213 -0.29265 80 2PZ -0.10556 0.10556 -0.41009 -0.16238 0.30405 81 3S 0.30670 -0.30670 -0.30670 0.00000 0.00000 82 3PX -0.33718 -0.00261 -0.00261 -0.27080 0.00896 83 3PY -0.00261 -0.33718 0.00261 -0.14316 -0.23003 84 3PZ -0.00261 0.00261 -0.33718 -0.12764 0.23900 85 4XX -0.04300 0.06850 0.06850 -0.03980 0.00132 86 4YY -0.06850 0.04300 0.06850 0.02104 0.03381 87 4ZZ -0.06850 0.06850 0.04300 0.01876 -0.03512 88 4XY 0.14481 -0.14481 0.55100 0.24474 -0.45827 89 4XZ 0.14481 0.55100 -0.14481 0.27450 0.44108 90 4YZ 0.55100 0.14481 0.14481 0.51924 -0.01719 91 11 H 1S -0.36261 -0.22537 -0.22537 -0.39079 0.01293 92 2S -0.22206 -0.14620 -0.14620 -0.33554 0.01111 93 3PX -0.26639 -0.19126 -0.19126 -0.34537 0.01143 94 3PY -0.27543 -0.22316 -0.20941 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134 3PY 0.20941 -0.22316 -0.27543 -0.15681 0.27930 135 3PZ 0.19126 -0.19126 -0.26639 -0.16278 0.30481 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96294 4.31122 4.33170 4.33170 4.33170 1 1 N 1S -0.52069 -0.23087 0.00000 0.00000 0.00000 2 2S 0.33907 0.44259 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.01454 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.01454 5 2PZ 0.00000 0.00000 -0.01454 0.00000 0.00000 6 3S 5.34974 2.48754 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12459 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12459 9 3PZ 0.00000 0.00000 0.12459 0.00000 0.00000 10 4XX -1.58637 -0.86791 0.00000 0.00000 0.00000 11 4YY -1.58637 -0.86791 0.00000 0.00000 0.00000 12 4ZZ -1.58637 -0.86791 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.20332 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.20332 15 4YZ 0.00000 0.00000 0.00000 0.20332 0.00000 16 2 C 1S -0.09712 0.20466 -0.25708 -0.25708 -0.25708 17 2S 0.66402 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-1.01666 1.04826 1.04826 58 4XY 0.12990 0.01672 -0.02694 -0.08016 -0.08016 59 4XZ -0.12990 -0.01672 -0.08016 0.08016 -0.02694 60 4YZ -0.12990 -0.01672 -0.08016 -0.02694 0.08016 61 7 H 1S 0.15531 -0.09962 0.11240 -0.11240 -0.10741 62 2S 0.02937 0.18076 -0.12288 0.12288 0.31393 63 3PX 0.04840 -0.08228 0.10403 -0.05149 -0.10842 64 3PY -0.08153 0.07201 -0.11072 0.11072 0.14682 65 3PZ -0.04840 0.08228 -0.05149 0.10403 0.10842 66 8 H 1S 0.15531 -0.09962 0.10741 -0.11240 -0.11240 67 2S 0.02937 0.18076 -0.31393 0.12288 0.12288 68 3PX 0.04840 -0.08228 0.10842 -0.05149 -0.10403 69 3PY 0.04840 -0.08228 0.10842 -0.10403 -0.05149 70 3PZ 0.08153 -0.07201 0.14682 -0.11072 -0.11072 71 9 H 1S 0.15531 -0.09962 0.11240 -0.10741 -0.11240 72 2S 0.02937 0.18076 -0.12288 0.31393 0.12288 73 3PX -0.08153 0.07201 -0.11072 0.14682 0.11072 74 3PY 0.04840 -0.08228 0.10403 -0.10842 -0.05149 75 3PZ -0.04840 0.08228 -0.05149 0.10842 0.10403 76 10 C 1S -0.09712 0.20466 0.25708 -0.25708 0.25708 77 2S 0.66402 -1.34351 -1.26359 1.26359 -1.26359 78 2PX -0.02253 0.02112 0.02665 0.03755 0.02665 79 2PY 0.02253 -0.02112 -0.02665 0.02665 0.03755 80 2PZ 0.02253 -0.02112 0.03755 0.02665 -0.02665 81 3S -0.79975 -1.16656 -1.33830 1.33830 -1.33830 82 3PX 0.20953 0.05602 -0.00744 -0.34683 -0.00744 83 3PY -0.20953 -0.05602 0.00744 -0.00744 -0.34683 84 3PZ -0.20953 -0.05602 -0.34683 -0.00744 0.00744 85 4XX -0.41113 0.92675 1.04826 -1.01666 1.04826 86 4YY -0.41113 0.92675 1.04826 -1.04826 1.01666 87 4ZZ -0.41113 0.92675 1.01666 -1.04826 1.04826 88 4XY -0.12990 -0.01672 -0.02694 -0.08016 0.08016 89 4XZ -0.12990 -0.01672 0.08016 -0.08016 -0.02694 90 4YZ 0.12990 0.01672 -0.08016 -0.02694 -0.08016 91 11 H 1S 0.15531 -0.09962 -0.11240 0.10741 -0.11240 92 2S 0.02937 0.18076 0.12288 -0.31393 0.12288 93 3PX 0.08153 -0.07201 -0.11072 0.14682 -0.11072 94 3PY 0.04840 -0.08228 -0.10403 0.10842 -0.05149 95 3PZ 0.04840 -0.08228 -0.05149 0.10842 -0.10403 96 12 H 1S 0.15531 -0.09962 -0.11240 0.11240 -0.10741 97 2S 0.02937 0.18076 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3PX 0.00000 0.00000 0.09239 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 115 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03122 0.03660 0.03194 0.03194 122 2S -0.00100 0.01456 0.01944 0.01674 0.01674 123 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 124 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 125 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 126 16 H 1S -0.00191 0.03122 0.03194 0.03660 0.03194 127 2S -0.00100 0.01456 0.01674 0.01944 0.01674 128 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 129 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 130 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 131 17 H 1S -0.00191 0.03122 0.03194 0.03194 0.03660 132 2S -0.00100 0.01456 0.01674 0.01674 0.01944 133 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 134 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 135 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 111 112 113 114 115 111 3S 0.29843 112 3PX 0.00000 0.07120 113 3PY 0.00000 0.00000 0.07120 114 3PZ 0.00000 0.00000 0.00000 0.07120 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 122 2S 0.02313 0.02131 0.01517 0.01517 -0.00003 123 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 124 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 125 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 126 16 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 127 2S 0.02313 0.01517 0.02131 0.01517 -0.00048 128 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 129 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 130 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 131 17 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 132 2S 0.02313 0.01517 0.01517 0.02131 -0.00048 133 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 134 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 135 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 122 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 123 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 124 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 125 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 126 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 127 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 128 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 129 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 130 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 131 17 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 132 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 133 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 134 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 135 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21394 122 2S 0.09194 0.10131 123 3PX 0.00000 0.00000 0.00021 124 3PY 0.00000 0.00000 0.00000 0.00026 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 126 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 127 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 128 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 129 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21394 127 2S 0.09194 0.10131 128 3PX 0.00000 0.00000 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 132 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21394 132 2S 0.09194 0.10131 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00026 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77960 3 2PX 0.82465 4 2PY 0.82465 5 2PZ 0.82465 6 3S 0.88678 7 3PX 0.41443 8 3PY 0.41443 9 3PZ 0.41443 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69483 18 2PX 0.69695 19 2PY 0.69695 20 2PZ 0.69695 21 3S 0.60776 22 3PX 0.27018 23 3PY 0.27018 24 3PZ 0.27018 25 4XX -0.01203 26 4YY -0.01203 27 4ZZ -0.01203 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52578 32 2S 0.28070 33 3PX 0.00421 34 3PY 0.00421 35 3PZ 0.00345 36 4 H 1S 0.52578 37 2S 0.28070 38 3PX 0.00345 39 3PY 0.00421 40 3PZ 0.00421 41 5 H 1S 0.52578 42 2S 0.28070 43 3PX 0.00421 44 3PY 0.00345 45 3PZ 0.00421 46 6 C 1S 1.99207 47 2S 0.69483 48 2PX 0.69695 49 2PY 0.69695 50 2PZ 0.69695 51 3S 0.60776 52 3PX 0.27018 53 3PY 0.27018 54 3PZ 0.27018 55 4XX -0.01203 56 4YY -0.01203 57 4ZZ -0.01203 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52578 62 2S 0.28070 63 3PX 0.00421 64 3PY 0.00345 65 3PZ 0.00421 66 8 H 1S 0.52578 67 2S 0.28070 68 3PX 0.00421 69 3PY 0.00421 70 3PZ 0.00345 71 9 H 1S 0.52578 72 2S 0.28070 73 3PX 0.00345 74 3PY 0.00421 75 3PZ 0.00421 76 10 C 1S 1.99207 77 2S 0.69483 78 2PX 0.69695 79 2PY 0.69695 80 2PZ 0.69695 81 3S 0.60776 82 3PX 0.27018 83 3PY 0.27018 84 3PZ 0.27018 85 4XX -0.01203 86 4YY -0.01203 87 4ZZ -0.01203 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52578 92 2S 0.28070 93 3PX 0.00345 94 3PY 0.00421 95 3PZ 0.00421 96 12 H 1S 0.52578 97 2S 0.28070 98 3PX 0.00421 99 3PY 0.00345 100 3PZ 0.00421 101 13 H 1S 0.52578 102 2S 0.28070 103 3PX 0.00421 104 3PY 0.00421 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69483 108 2PX 0.69695 109 2PY 0.69695 110 2PZ 0.69695 111 3S 0.60776 112 3PX 0.27018 113 3PY 0.27018 114 3PZ 0.27018 115 4XX -0.01203 116 4YY -0.01203 117 4ZZ -0.01203 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52578 122 2S 0.28070 123 3PX 0.00345 124 3PY 0.00421 125 3PZ 0.00421 126 16 H 1S 0.52578 127 2S 0.28070 128 3PX 0.00421 129 3PY 0.00345 130 3PZ 0.00421 131 17 H 1S 0.52578 132 2S 0.28070 133 3PX 0.00421 134 3PY 0.00421 135 3PZ 0.00345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780853 0.240641 -0.028834 -0.028834 -0.028834 0.240641 2 C 0.240641 4.928571 0.390127 0.390127 0.390127 -0.045881 3 H -0.028834 0.390127 0.499862 -0.023037 -0.023037 0.003861 4 H -0.028834 0.390127 -0.023037 0.499862 -0.023037 -0.002988 5 H -0.028834 0.390127 -0.023037 -0.023037 0.499862 -0.002988 6 C 0.240641 -0.045881 0.003861 -0.002988 -0.002988 4.928571 7 H -0.028834 -0.002988 0.000011 0.003155 -0.000389 0.390127 8 H -0.028834 0.003861 -0.000192 0.000011 0.000011 0.390127 9 H -0.028834 -0.002988 0.000011 -0.000389 0.003155 0.390127 10 C 0.240641 -0.045881 -0.002988 0.003861 -0.002988 -0.045881 11 H -0.028834 0.003861 0.000011 -0.000192 0.000011 -0.002988 12 H -0.028834 -0.002988 0.003155 0.000011 -0.000389 0.003861 13 H -0.028834 -0.002988 -0.000389 0.000011 0.003155 -0.002988 14 C 0.240641 -0.045881 -0.002988 -0.002988 0.003861 -0.045881 15 H -0.028834 -0.002988 0.003155 -0.000389 0.000011 0.003861 16 H -0.028834 0.003861 0.000011 0.000011 -0.000192 -0.002988 17 H -0.028834 -0.002988 -0.000389 0.003155 0.000011 -0.002988 7 8 9 10 11 12 1 N -0.028834 -0.028834 -0.028834 0.240641 -0.028834 -0.028834 2 C -0.002988 0.003861 -0.002988 -0.045881 0.003861 -0.002988 3 H 0.000011 -0.000192 0.000011 -0.002988 0.000011 0.003155 4 H 0.003155 0.000011 -0.000389 0.003861 -0.000192 0.000011 5 H -0.000389 0.000011 0.003155 -0.002988 0.000011 -0.000389 6 C 0.390127 0.390127 0.390127 -0.045881 -0.002988 0.003861 7 H 0.499862 -0.023037 -0.023037 0.003861 0.000011 -0.000192 8 H -0.023037 0.499862 -0.023037 -0.002988 0.003155 0.000011 9 H -0.023037 -0.023037 0.499862 -0.002988 -0.000389 0.000011 10 C 0.003861 -0.002988 -0.002988 4.928571 0.390127 0.390127 11 H 0.000011 0.003155 -0.000389 0.390127 0.499862 -0.023037 12 H -0.000192 0.000011 0.000011 0.390127 -0.023037 0.499862 13 H 0.000011 -0.000389 0.003155 0.390127 -0.023037 -0.023037 14 C -0.002988 -0.002988 0.003861 -0.045881 -0.002988 -0.002988 15 H 0.000011 0.000011 -0.000192 -0.002988 -0.000389 0.003155 16 H -0.000389 0.003155 0.000011 -0.002988 0.003155 -0.000389 17 H 0.003155 -0.000389 0.000011 0.003861 0.000011 0.000011 13 14 15 16 17 1 N -0.028834 0.240641 -0.028834 -0.028834 -0.028834 2 C -0.002988 -0.045881 -0.002988 0.003861 -0.002988 3 H -0.000389 -0.002988 0.003155 0.000011 -0.000389 4 H 0.000011 -0.002988 -0.000389 0.000011 0.003155 5 H 0.003155 0.003861 0.000011 -0.000192 0.000011 6 C -0.002988 -0.045881 0.003861 -0.002988 -0.002988 7 H 0.000011 -0.002988 0.000011 -0.000389 0.003155 8 H -0.000389 -0.002988 0.000011 0.003155 -0.000389 9 H 0.003155 0.003861 -0.000192 0.000011 0.000011 10 C 0.390127 -0.045881 -0.002988 -0.002988 0.003861 11 H -0.023037 -0.002988 -0.000389 0.003155 0.000011 12 H -0.023037 -0.002988 0.003155 -0.000389 0.000011 13 H 0.499862 0.003861 0.000011 0.000011 -0.000192 14 C 0.003861 4.928571 0.390127 0.390127 0.390127 15 H 0.000011 0.390127 0.499862 -0.023037 -0.023037 16 H 0.000011 0.390127 -0.023037 0.499862 -0.023037 17 H -0.000192 0.390127 -0.023037 -0.023037 0.499862 Mulliken charges: 1 1 N -0.397414 2 C -0.195606 3 H 0.181653 4 H 0.181653 5 H 0.181653 6 C -0.195606 7 H 0.181653 8 H 0.181653 9 H 0.181653 10 C -0.195606 11 H 0.181653 12 H 0.181653 13 H 0.181653 14 C -0.195606 15 H 0.181653 16 H 0.181653 17 H 0.181653 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397414 2 C 0.349353 6 C 0.349353 10 C 0.349353 14 C 0.349353 APT charges: 1 1 N -0.361511 2 C 0.190508 3 H 0.049956 4 H 0.049956 5 H 0.049956 6 C 0.190508 7 H 0.049956 8 H 0.049956 9 H 0.049956 10 C 0.190508 11 H 0.049956 12 H 0.049956 13 H 0.049956 14 C 0.190508 15 H 0.049956 16 H 0.049956 17 H 0.049956 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.361511 2 C 0.340378 6 C 0.340378 10 C 0.340378 14 C 0.340378 Electronic spatial extent (au): = 447.1542 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= -25.8365 YY= -25.8365 ZZ= -25.8365 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= 0.9871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1010 YYYY= -181.1010 ZZZZ= -181.1010 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9853 XXZZ= -53.9853 YYZZ= -53.9853 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130814493580D+02 E-N=-9.116235792104D+02 KE= 2.120118146417D+02 Symmetry A KE= 8.621772694267D+01 Symmetry B1 KE= 4.193136256635D+01 Symmetry B2 KE= 4.193136256635D+01 Symmetry B3 KE= 4.193136256635D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648789 21.960541 2 (T2)--O -10.414346 15.884878 3 (T2)--O -10.414346 15.884878 4 (T2)--O -10.414346 15.884878 5 (A1)--O -10.414328 15.880947 6 (A1)--O -1.196373 1.779317 7 (T2)--O -0.925542 1.425020 8 (T2)--O -0.925542 1.425020 9 (T2)--O -0.925542 1.425020 10 (A1)--O -0.807472 1.477637 11 (T2)--O -0.698945 1.209669 12 (T2)--O -0.698945 1.209669 13 (T2)--O -0.698945 1.209669 14 (E)--O -0.622480 1.005211 15 (E)--O -0.622480 1.005211 16 (T1)--O -0.580366 1.123529 17 (T1)--O -0.580366 1.123529 18 (T1)--O -0.580366 1.123529 19 (T2)--O -0.579331 1.322586 20 (T2)--O -0.579331 1.322586 21 (T2)--O -0.579331 1.322586 22 (A1)--V -0.133064 1.098195 23 (A1)--V -0.068659 1.893547 24 (T2)--V -0.066616 1.237610 25 (T2)--V -0.066616 1.237610 26 (T2)--V -0.066616 1.237610 27 (T2)--V -0.026329 1.422935 28 (T2)--V -0.026329 1.422935 29 (T2)--V -0.026329 1.422935 30 (E)--V -0.011596 0.925447 31 (E)--V -0.011596 0.925447 32 (T2)--V -0.004282 1.250072 33 (T2)--V -0.004282 1.250072 34 (T2)--V -0.004282 1.250072 35 (T1)--V 0.038888 1.082347 36 (T1)--V 0.038888 1.082347 37 (T1)--V 0.038888 1.082347 38 (T2)--V 0.291582 1.860437 39 (T2)--V 0.291582 1.860437 40 (T2)--V 0.291582 1.860437 41 (E)--V 0.296725 1.612262 42 (E)--V 0.296725 1.612262 43 (A1)--V 0.371216 2.561714 44 (T2)--V 0.448406 1.799584 45 (T2)--V 0.448406 1.799584 46 (T2)--V 0.448406 1.799584 47 (T2)--V 0.548213 2.690312 48 (T2)--V 0.548213 2.690312 49 (T2)--V 0.548213 2.690312 50 (T1)--V 0.624799 2.184082 51 (T1)--V 0.624799 2.184082 52 (T1)--V 0.624799 2.184082 53 (T1)--V 0.678518 2.039490 54 (T1)--V 0.678518 2.039490 55 (T1)--V 0.678518 2.039490 56 (A1)--V 0.679633 2.464349 57 (A1)--V 0.729967 2.009324 58 (T2)--V 0.731171 2.542659 59 (T2)--V 0.731171 2.542659 60 (T2)--V 0.731171 2.542659 61 (E)--V 0.738285 2.409773 62 (E)--V 0.738285 2.409773 63 (T2)--V 0.779203 2.515136 64 (T2)--V 0.779203 2.515136 65 (T2)--V 0.779203 2.515136 66 (E)--V 1.035906 2.366760 67 (E)--V 1.035906 2.366760 68 (T2)--V 1.274902 2.475816 69 (T2)--V 1.274902 2.475816 70 (T2)--V 1.274902 2.475816 71 (T1)--V 1.302817 2.559890 72 (T1)--V 1.302817 2.559890 73 (T1)--V 1.302817 2.559890 74 (A1)--V 1.588078 3.270583 75 (T2)--V 1.618701 3.118519 76 (T2)--V 1.618701 3.118519 77 (T2)--V 1.618701 3.118519 78 (E)--V 1.639046 2.948503 79 (E)--V 1.639046 2.948503 80 (T2)--V 1.692653 3.372397 81 (T2)--V 1.692653 3.372397 82 (T2)--V 1.692653 3.372397 83 (T1)--V 1.822289 2.892413 84 (T1)--V 1.822289 2.892413 85 (T1)--V 1.822289 2.892413 86 (A2)--V 1.836604 2.834281 87 (T2)--V 1.868551 3.234622 88 (T2)--V 1.868551 3.234622 89 (T2)--V 1.868551 3.234622 90 (A1)--V 1.905952 3.698439 91 (T1)--V 1.913252 3.202669 92 (T1)--V 1.913252 3.202669 93 (T1)--V 1.913252 3.202669 94 (E)--V 1.923615 3.138801 95 (E)--V 1.923615 3.138801 96 (T2)--V 2.105023 3.465564 97 (T2)--V 2.105023 3.465564 98 (T2)--V 2.105023 3.465564 99 (T1)--V 2.218267 3.347398 100 (T1)--V 2.218267 3.347398 101 (T1)--V 2.218267 3.347398 102 (E)--V 2.407259 3.679780 103 (E)--V 2.407259 3.679780 104 (T2)--V 2.441431 3.627899 105 (T2)--V 2.441431 3.627899 106 (T2)--V 2.441431 3.627899 107 (A1)--V 2.472338 3.568647 108 (T2)--V 2.478413 3.769270 109 (T2)--V 2.478413 3.769270 110 (T2)--V 2.478413 3.769270 111 (T1)--V 2.664183 3.788571 112 (T1)--V 2.664183 3.788571 113 (T1)--V 2.664183 3.788571 114 (E)--V 2.712689 4.020512 115 (E)--V 2.712689 4.020512 116 (T2)--V 2.752758 4.201557 117 (T2)--V 2.752758 4.201557 118 (T2)--V 2.752758 4.201557 119 (A1)--V 2.959989 4.909768 120 (T2)--V 3.037766 4.951612 121 (T2)--V 3.037766 4.951612 122 (T2)--V 3.037766 4.951612 123 (T1)--V 3.205343 5.056945 124 (T1)--V 3.205343 5.056945 125 (T1)--V 3.205343 5.056945 126 (T2)--V 3.233350 5.099306 127 (T2)--V 3.233350 5.099306 128 (T2)--V 3.233350 5.099306 129 (E)--V 3.324524 5.147404 130 (E)--V 3.324524 5.147404 131 (A1)--V 3.962936 10.540580 132 (A1)--V 4.311217 10.095648 133 (T2)--V 4.331699 10.115386 134 (T2)--V 4.331699 10.115386 135 (T2)--V 4.331699 10.115386 Total kinetic energy from orbitals= 2.120118146417D+02 Exact polarizability: 47.615 0.000 47.615 0.000 0.000 47.615 Approx polarizability: 63.538 0.000 63.538 0.000 0.000 63.538 ******************************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 N 1 S Cor( 1S) 1.99950 -14.47977 2 N 1 S Val( 2S) 1.25390 -0.81913 3 N 1 S Ryd( 3S) 0.00062 1.57244 4 N 1 S Ryd( 4S) 0.00000 3.84422 5 N 1 px Val( 2p) 1.34529 -0.49705 6 N 1 px Ryd( 3p) 0.00024 0.77513 7 N 1 py Val( 2p) 1.34529 -0.49705 8 N 1 py Ryd( 3p) 0.00024 0.77513 9 N 1 pz Val( 2p) 1.34529 -0.49705 10 N 1 pz Ryd( 3p) 0.00024 0.77513 11 N 1 dxy Ryd( 3d) 0.00106 2.14118 12 N 1 dxz Ryd( 3d) 0.00106 2.14118 13 N 1 dyz Ryd( 3d) 0.00106 2.14118 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71270 15 N 1 dz2 Ryd( 3d) 0.00070 1.71270 16 C 2 S Cor( 1S) 1.99947 -10.29165 17 C 2 S Val( 2S) 1.11518 -0.47636 18 C 2 S Ryd( 3S) 0.00132 1.10834 19 C 2 S Ryd( 4S) 0.00001 4.13161 20 C 2 px Val( 2p) 1.11808 -0.28834 21 C 2 px Ryd( 3p) 0.00313 0.48237 22 C 2 py Val( 2p) 1.11808 -0.28834 23 C 2 py Ryd( 3p) 0.00313 0.48237 24 C 2 pz Val( 2p) 1.11808 -0.28834 25 C 2 pz Ryd( 3p) 0.00313 0.48237 26 C 2 dxy Ryd( 3d) 0.00114 2.26510 27 C 2 dxz Ryd( 3d) 0.00114 2.26510 28 C 2 dyz Ryd( 3d) 0.00114 2.26510 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85424 30 C 2 dz2 Ryd( 3d) 0.00017 1.85424 31 H 3 S Val( 1S) 0.72994 -0.09188 32 H 3 S Ryd( 2S) 0.00050 0.47453 33 H 3 px Ryd( 2p) 0.00019 2.37462 34 H 3 py Ryd( 2p) 0.00019 2.37462 35 H 3 pz Ryd( 2p) 0.00012 2.35347 36 H 4 S Val( 1S) 0.72994 -0.09188 37 H 4 S Ryd( 2S) 0.00050 0.47453 38 H 4 px Ryd( 2p) 0.00012 2.35347 39 H 4 py Ryd( 2p) 0.00019 2.37462 40 H 4 pz Ryd( 2p) 0.00019 2.37462 41 H 5 S Val( 1S) 0.72994 -0.09188 42 H 5 S Ryd( 2S) 0.00050 0.47453 43 H 5 px Ryd( 2p) 0.00019 2.37462 44 H 5 py Ryd( 2p) 0.00012 2.35347 45 H 5 pz Ryd( 2p) 0.00019 2.37462 46 C 6 S Cor( 1S) 1.99947 -10.29165 47 C 6 S Val( 2S) 1.11518 -0.47636 48 C 6 S Ryd( 3S) 0.00132 1.10834 49 C 6 S Ryd( 4S) 0.00001 4.13161 50 C 6 px Val( 2p) 1.11808 -0.28834 51 C 6 px Ryd( 3p) 0.00313 0.48237 52 C 6 py Val( 2p) 1.11808 -0.28834 53 C 6 py Ryd( 3p) 0.00313 0.48237 54 C 6 pz Val( 2p) 1.11808 -0.28834 55 C 6 pz Ryd( 3p) 0.00313 0.48237 56 C 6 dxy Ryd( 3d) 0.00114 2.26510 57 C 6 dxz Ryd( 3d) 0.00114 2.26510 58 C 6 dyz Ryd( 3d) 0.00114 2.26510 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85424 60 C 6 dz2 Ryd( 3d) 0.00017 1.85424 61 H 7 S Val( 1S) 0.72994 -0.09188 62 H 7 S Ryd( 2S) 0.00050 0.47453 63 H 7 px Ryd( 2p) 0.00019 2.37462 64 H 7 py Ryd( 2p) 0.00012 2.35347 65 H 7 pz Ryd( 2p) 0.00019 2.37462 66 H 8 S Val( 1S) 0.72994 -0.09188 67 H 8 S Ryd( 2S) 0.00050 0.47453 68 H 8 px Ryd( 2p) 0.00019 2.37462 69 H 8 py Ryd( 2p) 0.00019 2.37462 70 H 8 pz Ryd( 2p) 0.00012 2.35347 71 H 9 S Val( 1S) 0.72994 -0.09188 72 H 9 S Ryd( 2S) 0.00050 0.47453 73 H 9 px Ryd( 2p) 0.00012 2.35347 74 H 9 py Ryd( 2p) 0.00019 2.37462 75 H 9 pz Ryd( 2p) 0.00019 2.37462 76 C 10 S Cor( 1S) 1.99947 -10.29165 77 C 10 S Val( 2S) 1.11518 -0.47636 78 C 10 S Ryd( 3S) 0.00132 1.10834 79 C 10 S Ryd( 4S) 0.00001 4.13161 80 C 10 px Val( 2p) 1.11808 -0.28834 81 C 10 px Ryd( 3p) 0.00313 0.48237 82 C 10 py Val( 2p) 1.11808 -0.28834 83 C 10 py Ryd( 3p) 0.00313 0.48237 84 C 10 pz Val( 2p) 1.11808 -0.28834 85 C 10 pz Ryd( 3p) 0.00313 0.48237 86 C 10 dxy Ryd( 3d) 0.00114 2.26510 87 C 10 dxz Ryd( 3d) 0.00114 2.26510 88 C 10 dyz Ryd( 3d) 0.00114 2.26510 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85424 90 C 10 dz2 Ryd( 3d) 0.00017 1.85424 91 H 11 S Val( 1S) 0.72994 -0.09188 92 H 11 S Ryd( 2S) 0.00050 0.47453 93 H 11 px Ryd( 2p) 0.00012 2.35347 94 H 11 py Ryd( 2p) 0.00019 2.37462 95 H 11 pz Ryd( 2p) 0.00019 2.37462 96 H 12 S Val( 1S) 0.72994 -0.09188 97 H 12 S Ryd( 2S) 0.00050 0.47453 98 H 12 px Ryd( 2p) 0.00019 2.37462 99 H 12 py Ryd( 2p) 0.00012 2.35347 100 H 12 pz Ryd( 2p) 0.00019 2.37462 101 H 13 S Val( 1S) 0.72994 -0.09188 102 H 13 S Ryd( 2S) 0.00050 0.47453 103 H 13 px Ryd( 2p) 0.00019 2.37462 104 H 13 py Ryd( 2p) 0.00019 2.37462 105 H 13 pz Ryd( 2p) 0.00012 2.35347 106 C 14 S Cor( 1S) 1.99947 -10.29165 107 C 14 S Val( 2S) 1.11518 -0.47636 108 C 14 S Ryd( 3S) 0.00132 1.10834 109 C 14 S Ryd( 4S) 0.00001 4.13161 110 C 14 px Val( 2p) 1.11808 -0.28834 111 C 14 px Ryd( 3p) 0.00313 0.48237 112 C 14 py Val( 2p) 1.11808 -0.28834 113 C 14 py Ryd( 3p) 0.00313 0.48237 114 C 14 pz Val( 2p) 1.11808 -0.28834 115 C 14 pz Ryd( 3p) 0.00313 0.48237 116 C 14 dxy Ryd( 3d) 0.00114 2.26510 117 C 14 dxz Ryd( 3d) 0.00114 2.26510 118 C 14 dyz Ryd( 3d) 0.00114 2.26510 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85424 120 C 14 dz2 Ryd( 3d) 0.00017 1.85424 121 H 15 S Val( 1S) 0.72994 -0.09188 122 H 15 S Ryd( 2S) 0.00050 0.47453 123 H 15 px Ryd( 2p) 0.00012 2.35347 124 H 15 py Ryd( 2p) 0.00019 2.37462 125 H 15 pz Ryd( 2p) 0.00019 2.37462 126 H 16 S Val( 1S) 0.72994 -0.09188 127 H 16 S Ryd( 2S) 0.00050 0.47453 128 H 16 px Ryd( 2p) 0.00019 2.37462 129 H 16 py Ryd( 2p) 0.00012 2.35347 130 H 16 pz Ryd( 2p) 0.00019 2.37462 131 H 17 S Val( 1S) 0.72994 -0.09188 132 H 17 S Ryd( 2S) 0.00050 0.47453 133 H 17 px Ryd( 2p) 0.00019 2.37462 134 H 17 py Ryd( 2p) 0.00019 2.37462 135 H 17 pz Ryd( 2p) 0.00012 2.35347 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29517 1.99950 5.28977 0.00591 7.29517 C 2 -0.48337 1.99947 4.46942 0.01449 6.48337 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 H 5 0.26906 0.00000 0.72994 0.00100 0.73094 C 6 -0.48337 1.99947 4.46942 0.01449 6.48337 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 H 9 0.26906 0.00000 0.72994 0.00100 0.73094 C 10 -0.48337 1.99947 4.46942 0.01449 6.48337 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 H 13 0.26906 0.00000 0.72994 0.00100 0.73094 C 14 -0.48337 1.99947 4.46942 0.01449 6.48337 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 H 17 0.26906 0.00000 0.72994 0.00100 0.73094 ======================================================================= * Total * 1.00000 9.99736 31.92675 0.07589 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92675 ( 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 ( 99.595% 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 ( 0.405% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98453) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 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 ( 33.65%) 0.5801* C 2 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 2. (1.98453) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 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 ( 33.65%) 0.5801* C 6 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 3. (1.98453) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 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 ( 33.65%) 0.5801* C 10 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 4. (1.98453) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 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 ( 33.65%) 0.5801* C 14 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 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 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 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 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 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 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 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 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 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 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 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 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 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 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 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 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 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 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 14 - H 16 ( 63.47%) 0.7967* C 14 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. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 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 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 17. (1.99950) CR ( 1) N 1 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 18. (1.99946) CR ( 1) C 2 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 6 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 10 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. (1.99946) CR ( 1) C 14 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 22. (0.00070) RY*( 1) N 1 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 23. (0.00070) RY*( 2) N 1 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 24. (0.00062) RY*( 3) N 1 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 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.9711 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2379 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 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 33. (0.00304) RY*( 2) C 2 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 34. (0.00145) RY*( 3) C 2 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 35. (0.00027) RY*( 4) C 2 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 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0202 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0293 0.0293 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0202 0.0293 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 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 55. (0.00304) RY*( 2) C 6 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 56. (0.00145) RY*( 3) C 6 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 57. (0.00027) RY*( 4) C 6 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 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0202 0.0293 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0293 -0.0202 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0293 0.0293 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 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 77. (0.00304) RY*( 2) C 10 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 78. (0.00145) RY*( 3) C 10 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 79. (0.00027) RY*( 4) C 10 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 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0293 -0.0293 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0202 -0.0293 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0202 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 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 99. (0.00304) RY*( 2) C 14 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 100. (0.00145) RY*( 3) C 14 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 101. (0.00027) RY*( 4) C 14 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 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.43( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.68( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.55( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0293 -0.0293 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0202 -0.0293 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0293 0.0202 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01803) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 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 ( 66.35%) -0.8146* C 2 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 121. (0.01803) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 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 ( 66.35%) -0.8146* C 6 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 122. (0.01803) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 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 ( 66.35%) -0.8146* C 10 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 123. (0.01803) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 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 ( 66.35%) -0.8146* C 14 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 124. (0.00458) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 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 125. (0.00458) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 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 126. (0.00458) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 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 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00458) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 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 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00458) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00458) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 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 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00458) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 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 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 131. (0.00458) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 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 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 132. (0.00458) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 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 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00458) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 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 14 - H 16 ( 36.53%) 0.6044* C 14 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. (0.00458) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 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 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 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) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 10. BD ( 1) C 6 - H 9 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 11. BD ( 1) C 10 - H 11 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 12. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98453 -0.90679 55(v),128(v),130(v),134(v) 76(v),98(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98453 -0.90679 33(v),124(v),131(v),133(v) 98(v),76(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98453 -0.90679 99(v),125(v),127(v),135(v) 32(v),54(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98453 -0.90679 77(v),126(v),129(v),132(v) 54(v),32(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71143 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71143 122(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71143 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71143 122(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71143 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71143 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71143 120(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71143 121(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71143 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71143 121(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71143 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71143 122(v) 17. CR ( 1) N 1 1.99950 -14.47991 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29151 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29151 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29151 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29151 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71270 23. RY*( 2) N 1 0.00070 1.71270 24. RY*( 3) N 1 0.00062 1.57214 25. RY*( 4) N 1 0.00058 2.12457 26. RY*( 5) N 1 0.00058 2.12457 27. RY*( 6) N 1 0.00058 2.12457 28. RY*( 7) N 1 0.00022 0.78948 29. RY*( 8) N 1 0.00022 0.78948 30. RY*( 9) N 1 0.00022 0.78948 31. RY*( 10) N 1 0.00000 3.84422 32. RY*( 1) C 2 0.00304 0.69097 33. RY*( 2) C 2 0.00304 0.69097 34. RY*( 3) C 2 0.00145 0.91440 35. RY*( 4) C 2 0.00027 0.83212 36. RY*( 5) C 2 0.00001 2.16136 37. RY*( 6) C 2 0.00001 2.16126 38. RY*( 7) C 2 0.00001 2.15999 39. RY*( 8) C 2 0.00001 1.83153 40. RY*( 9) C 2 0.00001 1.83152 41. RY*( 10) C 2 0.00000 3.88479 42. RY*( 1) H 3 0.00050 0.46981 43. RY*( 2) H 3 0.00006 2.17033 44. RY*( 3) H 3 0.00005 2.15987 45. RY*( 4) H 3 0.00000 2.77220 46. RY*( 1) H 4 0.00050 0.46981 47. RY*( 2) H 4 0.00006 2.17033 48. RY*( 3) H 4 0.00005 2.15987 49. RY*( 4) H 4 0.00000 2.77220 50. RY*( 1) H 5 0.00050 0.46981 51. RY*( 2) H 5 0.00006 2.17033 52. RY*( 3) H 5 0.00005 2.15987 53. RY*( 4) H 5 0.00000 2.77220 54. RY*( 1) C 6 0.00304 0.69097 55. RY*( 2) C 6 0.00304 0.69097 56. RY*( 3) C 6 0.00145 0.91440 57. RY*( 4) C 6 0.00027 0.83212 58. RY*( 5) C 6 0.00001 2.16136 59. RY*( 6) C 6 0.00001 2.16126 60. RY*( 7) C 6 0.00001 2.15999 61. RY*( 8) C 6 0.00001 1.83153 62. RY*( 9) C 6 0.00001 1.83152 63. RY*( 10) C 6 0.00000 3.88479 64. RY*( 1) H 7 0.00050 0.46981 65. RY*( 2) H 7 0.00006 2.17033 66. RY*( 3) H 7 0.00005 2.15987 67. RY*( 4) H 7 0.00000 2.77220 68. RY*( 1) H 8 0.00050 0.46981 69. RY*( 2) H 8 0.00006 2.17033 70. RY*( 3) H 8 0.00005 2.15987 71. RY*( 4) H 8 0.00000 2.77220 72. RY*( 1) H 9 0.00050 0.46981 73. RY*( 2) H 9 0.00006 2.17033 74. RY*( 3) H 9 0.00005 2.15987 75. RY*( 4) H 9 0.00000 2.77220 76. RY*( 1) C 10 0.00304 0.69097 77. RY*( 2) C 10 0.00304 0.69097 78. RY*( 3) C 10 0.00145 0.91440 79. RY*( 4) C 10 0.00027 0.83212 80. RY*( 5) C 10 0.00001 2.16136 81. RY*( 6) C 10 0.00001 2.16126 82. RY*( 7) C 10 0.00001 2.15999 83. RY*( 8) C 10 0.00001 1.83153 84. RY*( 9) C 10 0.00001 1.83152 85. RY*( 10) C 10 0.00000 3.88479 86. RY*( 1) H 11 0.00050 0.46981 87. RY*( 2) H 11 0.00006 2.17033 88. RY*( 3) H 11 0.00005 2.15987 89. RY*( 4) H 11 0.00000 2.77220 90. RY*( 1) H 12 0.00050 0.46981 91. RY*( 2) H 12 0.00006 2.17033 92. RY*( 3) H 12 0.00005 2.15987 93. RY*( 4) H 12 0.00000 2.77220 94. RY*( 1) H 13 0.00050 0.46981 95. RY*( 2) H 13 0.00006 2.17033 96. RY*( 3) H 13 0.00005 2.15987 97. RY*( 4) H 13 0.00000 2.77220 98. RY*( 1) C 14 0.00304 0.69097 99. RY*( 2) C 14 0.00304 0.69097 100. RY*( 3) C 14 0.00145 0.91440 101. RY*( 4) C 14 0.00027 0.83212 102. RY*( 5) C 14 0.00001 2.16136 103. RY*( 6) C 14 0.00001 2.16126 104. RY*( 7) C 14 0.00001 2.15999 105. RY*( 8) C 14 0.00001 1.83153 106. RY*( 9) C 14 0.00001 1.83152 107. RY*( 10) C 14 0.00000 3.88479 108. RY*( 1) H 15 0.00050 0.46981 109. RY*( 2) H 15 0.00006 2.17033 110. RY*( 3) H 15 0.00005 2.15987 111. RY*( 4) H 15 0.00000 2.77220 112. RY*( 1) H 16 0.00050 0.46981 113. RY*( 2) H 16 0.00006 2.17033 114. RY*( 3) H 16 0.00005 2.15987 115. RY*( 4) H 16 0.00000 2.77220 116. RY*( 1) H 17 0.00050 0.46981 117. RY*( 2) H 17 0.00006 2.17033 118. RY*( 3) H 17 0.00005 2.15987 119. RY*( 4) H 17 0.00000 2.77220 120. BD*( 1) N 1 - C 2 0.01803 0.06146 121. BD*( 1) N 1 - C 6 0.01803 0.06146 122. BD*( 1) N 1 - C 10 0.01803 0.06146 123. BD*( 1) N 1 - C 14 0.01803 0.06146 124. BD*( 1) C 2 - H 3 0.00458 0.27791 125. BD*( 1) C 2 - H 4 0.00458 0.27791 126. BD*( 1) C 2 - H 5 0.00458 0.27791 127. BD*( 1) C 6 - H 7 0.00458 0.27791 128. BD*( 1) C 6 - H 8 0.00458 0.27791 129. BD*( 1) C 6 - H 9 0.00458 0.27791 130. BD*( 1) C 10 - H 11 0.00458 0.27791 131. BD*( 1) C 10 - H 12 0.00458 0.27791 132. BD*( 1) C 10 - H 13 0.00458 0.27791 133. BD*( 1) C 14 - H 15 0.00458 0.27791 134. BD*( 1) C 14 - H 16 0.00458 0.27791 135. BD*( 1) C 14 - H 17 0.00458 0.27791 ------------------------------- 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 --- -0.0001 0.0002 0.0009 34.5803 34.5803 34.5803 Low frequencies --- 215.6895 315.3327 315.3327 Diagonal vibrational polarizability: 1.3869571 1.3869571 1.3869571 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 215.6895 315.2635 315.2635 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0276 0.0605 0.0605 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.02 -0.02 3 1 -0.20 0.20 0.00 0.21 -0.21 -0.03 -0.22 0.22 -0.03 4 1 0.00 -0.20 0.20 0.03 0.21 -0.21 0.00 -0.19 0.19 5 1 0.20 0.00 -0.20 -0.18 0.00 0.18 0.22 0.03 -0.22 6 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.02 0.02 7 1 -0.20 0.00 -0.20 -0.18 0.00 -0.18 0.22 0.03 0.22 8 1 0.20 -0.20 0.00 0.21 -0.21 0.03 -0.22 0.22 0.03 9 1 0.00 0.20 0.20 0.03 0.21 0.21 0.00 -0.19 -0.19 10 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.02 11 1 0.00 0.20 -0.20 -0.03 0.22 -0.22 0.00 0.18 -0.18 12 1 0.20 0.00 0.20 0.19 0.00 0.19 0.21 -0.03 0.21 13 1 -0.20 -0.20 0.00 -0.22 -0.22 -0.03 -0.21 -0.21 0.03 14 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.02 15 1 0.00 -0.20 -0.20 -0.03 0.22 0.22 0.00 0.18 0.18 16 1 -0.20 0.00 0.20 0.19 0.00 -0.19 0.21 -0.03 -0.21 17 1 0.20 0.20 0.00 -0.22 -0.22 0.03 -0.21 -0.21 -0.03 4 5 6 T1 E E Frequencies -- 315.2635 363.3095 363.3095 Red. masses -- 1.0333 2.3575 2.3575 Frc consts -- 0.0605 0.1833 0.1833 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.12 0.13 -0.01 -0.08 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 -0.01 0.00 0.01 0.30 4 1 -0.03 0.22 -0.21 -0.25 0.09 -0.10 -0.16 -0.15 0.14 5 1 -0.22 0.03 0.21 -0.07 0.26 0.08 -0.15 -0.14 0.15 6 6 0.02 -0.02 0.00 0.12 -0.13 -0.01 0.08 0.07 0.14 7 1 0.22 -0.03 0.21 0.07 -0.26 0.08 0.15 0.14 0.15 8 1 -0.18 0.18 0.00 0.17 -0.17 -0.01 0.00 -0.01 0.30 9 1 0.03 -0.22 -0.21 0.25 -0.09 -0.10 0.16 0.15 0.14 10 6 0.02 0.02 0.00 -0.12 -0.13 0.01 -0.08 0.07 -0.14 11 1 0.03 0.22 -0.21 -0.25 -0.09 0.10 -0.16 0.15 -0.14 12 1 0.22 0.03 0.21 -0.07 -0.26 -0.08 -0.15 0.14 -0.15 13 1 -0.18 -0.18 0.00 -0.17 -0.17 0.01 0.00 -0.01 -0.30 14 6 -0.02 -0.02 0.00 0.12 0.13 0.01 0.08 -0.07 -0.14 15 1 -0.03 -0.22 -0.21 0.25 0.09 0.10 0.16 -0.15 -0.14 16 1 -0.22 -0.03 0.21 0.07 0.26 -0.08 0.15 -0.14 -0.15 17 1 0.18 0.18 0.00 0.17 0.17 0.01 0.00 0.01 -0.30 7 8 9 T2 T2 T2 Frequencies -- 457.5379 457.5379 457.5379 Red. masses -- 2.3728 2.3728 2.3728 Frc consts -- 0.2927 0.2927 0.2927 IR Inten -- 0.2629 0.2629 0.2629 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.15 -0.01 0.15 -0.02 -0.01 0.01 0.01 0.15 2 6 0.10 -0.02 0.12 -0.04 0.11 0.10 0.12 0.11 0.00 3 1 0.21 -0.01 0.24 -0.05 0.21 0.19 0.02 0.02 -0.19 4 1 0.16 -0.05 0.21 -0.25 0.00 -0.01 0.20 0.21 -0.01 5 1 -0.01 -0.22 0.03 -0.04 0.21 0.21 0.21 0.19 -0.01 6 6 0.12 0.00 -0.12 -0.03 0.12 -0.10 -0.10 -0.10 -0.04 7 1 0.02 -0.18 -0.03 -0.02 0.23 -0.21 -0.21 -0.21 -0.04 8 1 0.21 -0.01 -0.20 -0.05 0.21 -0.17 0.01 0.00 -0.25 9 1 0.19 -0.01 -0.21 -0.23 0.02 0.02 -0.19 -0.21 -0.05 10 6 -0.10 -0.04 0.10 0.00 -0.11 -0.12 -0.12 0.10 -0.02 11 1 -0.20 -0.05 0.21 -0.19 -0.02 -0.03 -0.23 0.21 -0.01 12 1 0.01 -0.26 -0.01 -0.02 -0.19 -0.21 -0.21 0.17 -0.04 13 1 -0.21 -0.05 0.20 -0.01 -0.21 -0.21 -0.03 -0.01 -0.22 14 6 -0.12 -0.02 -0.10 -0.01 -0.10 0.12 0.10 -0.12 -0.02 15 1 -0.24 -0.01 -0.21 -0.21 0.01 0.03 0.17 -0.21 -0.05 16 1 -0.03 -0.22 0.02 -0.04 -0.17 0.21 0.21 -0.23 -0.02 17 1 -0.21 -0.05 -0.16 -0.01 -0.21 0.23 -0.01 -0.02 -0.23 10 11 12 A1 T2 T2 Frequencies -- 735.6299 942.8225 942.8225 Red. masses -- 4.0397 2.6888 2.6888 Frc consts -- 1.2880 1.4082 1.4082 IR Inten -- 0.0000 21.4234 21.4234 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.05 0.08 0.22 0.02 0.22 -0.08 2 6 0.15 0.15 0.15 -0.13 -0.13 -0.09 -0.06 -0.01 -0.09 3 1 0.15 0.15 0.13 -0.19 -0.20 -0.21 0.16 0.05 0.18 4 1 0.13 0.15 0.15 0.05 0.02 -0.05 0.03 -0.08 0.08 5 1 0.15 0.13 0.15 0.00 0.01 -0.09 -0.25 -0.29 -0.19 6 6 -0.15 -0.15 0.15 0.05 0.06 0.02 -0.13 -0.08 0.12 7 1 -0.15 -0.13 0.15 -0.16 -0.15 0.02 -0.18 -0.23 0.22 8 1 -0.15 -0.15 0.13 0.23 0.22 -0.30 0.00 -0.10 0.01 9 1 -0.13 -0.15 0.15 -0.11 -0.14 -0.01 0.09 -0.02 -0.05 10 6 0.15 -0.15 -0.15 0.12 -0.08 -0.05 0.06 0.01 -0.07 11 1 0.13 -0.15 -0.15 -0.17 0.12 0.05 -0.07 -0.04 0.11 12 1 0.15 -0.13 -0.15 -0.02 -0.03 -0.12 0.24 -0.30 -0.21 13 1 0.15 -0.15 -0.13 0.17 -0.24 -0.25 -0.16 0.04 0.17 14 6 -0.15 0.15 -0.15 -0.07 0.10 -0.03 0.13 -0.06 0.10 15 1 -0.13 0.15 -0.15 -0.01 -0.04 -0.11 -0.13 0.02 -0.09 16 1 -0.15 0.13 -0.15 0.15 -0.19 0.06 0.18 -0.24 0.23 17 1 -0.15 0.15 -0.13 -0.24 0.18 -0.27 -0.01 -0.12 0.02 13 14 15 T2 T1 T1 Frequencies -- 942.8225 1080.0452 1080.0452 Red. masses -- 2.6888 1.1939 1.1939 Frc consts -- 1.4082 0.8205 0.8205 IR Inten -- 21.4234 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 -0.08 0.00 0.05 -0.05 -0.05 0.00 0.05 3 1 -0.01 0.13 0.12 0.22 0.11 0.23 -0.11 -0.22 -0.23 4 1 -0.30 -0.23 -0.23 0.00 -0.11 0.11 0.23 0.22 0.11 5 1 -0.02 0.11 0.13 -0.22 -0.23 -0.11 0.11 0.00 -0.11 6 6 -0.04 -0.11 0.09 0.00 0.05 0.05 -0.05 0.00 -0.05 7 1 0.02 0.14 -0.11 -0.22 -0.23 0.11 0.11 0.00 0.11 8 1 -0.09 0.05 -0.02 0.22 0.11 -0.23 -0.11 -0.22 0.23 9 1 -0.27 -0.20 0.24 0.00 -0.11 -0.11 0.23 0.22 -0.11 10 6 -0.07 0.12 0.12 0.00 -0.05 0.05 0.05 0.00 0.05 11 1 -0.25 0.21 0.21 0.00 0.11 -0.11 -0.23 0.22 0.11 12 1 -0.05 -0.06 -0.05 -0.22 0.23 0.11 -0.11 0.00 -0.11 13 1 -0.06 -0.04 -0.05 0.22 -0.11 -0.23 0.11 -0.22 -0.23 14 6 -0.04 0.09 -0.11 0.00 -0.05 -0.05 0.05 0.00 -0.05 15 1 -0.28 0.24 -0.20 0.00 0.11 0.11 -0.23 0.22 -0.11 16 1 -0.08 -0.03 0.06 -0.22 0.23 -0.11 -0.11 0.00 0.11 17 1 0.02 -0.12 0.15 0.22 -0.11 0.23 0.11 -0.22 0.23 16 17 18 T1 E E Frequencies -- 1080.0452 1187.5383 1187.5383 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8205 1.0818 1.0818 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.05 0.00 -0.04 -0.03 0.07 0.06 -0.06 0.00 3 1 0.11 -0.11 0.00 -0.19 -0.20 -0.25 -0.12 0.10 -0.01 4 1 0.23 0.11 0.22 0.13 0.20 0.01 -0.21 -0.10 -0.22 5 1 -0.11 -0.23 -0.22 0.19 0.11 -0.01 0.12 0.22 0.22 6 6 0.05 -0.05 0.00 0.04 0.03 0.07 -0.06 0.06 0.00 7 1 0.11 0.23 -0.22 -0.19 -0.11 -0.01 -0.12 -0.22 0.22 8 1 -0.11 0.11 0.00 0.19 0.20 -0.25 0.12 -0.10 -0.01 9 1 -0.23 -0.11 0.22 -0.13 -0.20 0.01 0.21 0.10 -0.22 10 6 0.05 0.05 0.00 -0.04 0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 0.22 0.13 -0.20 -0.01 -0.21 0.10 0.22 12 1 0.11 -0.23 -0.22 0.19 -0.11 0.01 0.12 -0.22 -0.22 13 1 -0.11 -0.11 0.00 -0.19 0.20 0.25 -0.12 -0.10 0.01 14 6 -0.05 -0.05 0.00 0.04 -0.03 -0.07 -0.06 -0.06 0.00 15 1 0.23 -0.11 0.22 -0.13 0.20 -0.01 0.21 -0.10 0.22 16 1 -0.11 0.23 -0.22 -0.19 0.11 0.01 -0.12 0.22 -0.22 17 1 0.11 0.11 0.00 0.19 -0.20 0.25 0.12 0.10 0.01 19 20 21 T2 T2 T2 Frequencies -- 1305.5048 1305.5048 1305.5048 Red. masses -- 2.0705 2.0705 2.0705 Frc consts -- 2.0792 2.0792 2.0792 IR Inten -- 1.0665 1.0665 1.0665 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.14 0.17 0.16 -0.13 -0.09 0.16 0.12 0.11 2 6 0.01 0.07 -0.08 -0.08 0.06 0.04 -0.05 -0.04 -0.03 3 1 0.27 0.11 0.22 0.11 -0.27 -0.10 0.02 -0.03 0.04 4 1 -0.03 -0.23 0.18 0.22 0.17 0.23 0.09 0.05 0.04 5 1 -0.29 -0.19 -0.04 0.03 -0.15 -0.29 0.03 0.04 -0.03 6 6 -0.01 0.05 -0.07 -0.07 0.07 0.04 -0.07 -0.05 -0.06 7 1 0.06 -0.09 0.14 -0.14 -0.20 0.23 0.25 0.11 0.09 8 1 0.00 -0.16 0.13 0.25 -0.13 -0.08 -0.16 -0.21 0.19 9 1 0.07 0.12 -0.07 0.17 0.00 -0.28 0.16 0.27 0.03 10 6 0.01 0.07 -0.08 -0.06 0.04 0.02 -0.08 -0.05 -0.05 11 1 -0.01 -0.20 0.20 0.10 -0.08 -0.02 0.22 -0.20 -0.21 12 1 0.28 -0.20 -0.08 0.06 -0.06 0.03 0.06 0.13 0.28 13 1 -0.28 0.08 0.21 -0.01 0.05 -0.01 0.08 0.28 0.12 14 6 0.03 0.05 -0.07 -0.07 0.05 0.05 -0.07 -0.06 -0.04 15 1 -0.11 0.14 -0.10 0.15 -0.25 -0.03 0.16 0.02 0.27 16 1 -0.07 -0.10 0.18 0.24 -0.11 -0.08 -0.15 0.19 -0.21 17 1 -0.01 -0.20 0.14 -0.15 0.19 -0.17 0.25 0.10 0.10 22 23 24 T2 T2 T2 Frequencies -- 1455.6430 1455.6430 1455.6430 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4261 1.4261 1.4261 IR Inten -- 5.9039 5.9039 5.9039 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.04 2 6 -0.02 -0.03 -0.03 0.03 0.03 0.04 0.03 0.03 0.02 3 1 0.09 0.12 0.21 -0.14 -0.12 -0.27 -0.10 -0.10 -0.23 4 1 0.20 0.09 0.09 -0.27 -0.12 -0.14 -0.24 -0.13 -0.10 5 1 0.09 0.21 0.12 -0.12 -0.26 -0.12 -0.13 -0.24 -0.10 6 6 -0.02 -0.03 0.03 0.03 0.03 -0.03 -0.03 -0.03 0.02 7 1 0.09 0.22 -0.12 -0.11 -0.25 0.12 0.13 0.25 -0.10 8 1 0.09 0.12 -0.22 -0.14 -0.11 0.26 0.11 0.10 -0.23 9 1 0.20 0.09 -0.09 -0.26 -0.11 0.14 0.25 0.13 -0.10 10 6 -0.03 0.03 0.04 -0.03 0.02 0.03 -0.03 0.03 0.02 11 1 0.26 -0.12 -0.12 0.22 -0.09 -0.12 0.24 -0.13 -0.10 12 1 0.12 -0.27 -0.14 0.09 -0.20 -0.09 0.13 -0.24 -0.10 13 1 0.12 -0.14 -0.27 0.12 -0.09 -0.22 0.10 -0.10 -0.22 14 6 -0.03 0.03 -0.03 -0.03 0.02 -0.03 0.03 -0.03 0.03 15 1 0.25 -0.11 0.12 0.21 -0.09 0.12 -0.25 0.13 -0.11 16 1 0.11 -0.26 0.14 0.09 -0.19 0.09 -0.13 0.25 -0.11 17 1 0.12 -0.14 0.27 0.12 -0.08 0.21 -0.11 0.11 -0.24 25 26 27 T1 T1 T1 Frequencies -- 1489.7139 1489.7139 1489.7139 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3645 1.3645 1.3645 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.00 0.02 -0.02 0.02 0.00 -0.02 3 1 -0.27 0.28 0.01 0.02 -0.15 -0.15 -0.17 0.06 -0.14 4 1 0.15 0.22 -0.09 0.03 -0.23 0.25 0.14 -0.07 0.18 5 1 -0.19 -0.16 0.05 -0.10 0.12 0.20 -0.24 0.00 0.25 6 6 -0.02 0.02 0.00 0.00 0.02 0.02 0.02 0.00 0.02 7 1 0.18 0.12 0.08 -0.05 0.16 -0.18 -0.26 -0.01 -0.25 8 1 0.23 -0.22 -0.01 0.10 -0.22 0.15 -0.20 0.09 0.14 9 1 -0.13 -0.15 -0.04 -0.02 -0.28 -0.27 0.15 -0.05 -0.18 10 6 -0.02 -0.02 0.00 0.00 -0.02 0.02 -0.02 0.00 -0.02 11 1 -0.15 0.14 -0.02 -0.03 0.28 -0.25 -0.14 -0.08 0.20 12 1 0.21 -0.12 0.11 -0.03 -0.16 -0.17 0.25 0.01 0.26 13 1 0.25 0.23 -0.03 0.11 0.22 0.14 0.17 0.05 -0.15 14 6 0.02 0.02 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.02 15 1 0.13 -0.22 -0.11 0.02 0.22 0.24 -0.15 -0.06 -0.19 16 1 -0.16 0.16 0.03 -0.08 -0.12 0.19 0.27 0.00 -0.26 17 1 -0.25 -0.28 0.03 0.04 0.15 -0.14 0.20 0.08 0.15 28 29 30 E E A1 Frequencies -- 1504.0528 1504.0528 1509.1379 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3785 1.3785 1.5760 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.04 -0.04 3 1 -0.24 0.26 0.02 0.11 0.04 0.17 0.11 0.11 0.24 4 1 0.13 0.21 -0.09 -0.11 0.15 -0.24 0.24 0.11 0.11 5 1 -0.16 -0.16 0.02 0.20 -0.06 -0.26 0.11 0.24 0.11 6 6 -0.02 0.02 0.00 0.01 0.01 0.02 0.04 0.04 -0.04 7 1 0.16 0.16 0.02 -0.20 0.06 -0.26 -0.11 -0.24 0.11 8 1 0.24 -0.26 0.02 -0.11 -0.04 0.17 -0.11 -0.11 0.24 9 1 -0.13 -0.21 -0.09 0.11 -0.15 -0.24 -0.24 -0.11 0.11 10 6 0.02 0.02 0.00 -0.01 0.01 -0.02 -0.04 0.04 0.04 11 1 0.13 -0.21 0.09 -0.11 -0.15 0.24 0.24 -0.11 -0.11 12 1 -0.16 0.16 -0.02 0.20 0.06 0.26 0.11 -0.24 -0.11 13 1 -0.24 -0.26 -0.02 0.11 -0.04 -0.17 0.11 -0.11 -0.24 14 6 -0.02 -0.02 0.00 0.01 -0.01 -0.02 0.04 -0.04 0.04 15 1 -0.13 0.21 0.09 0.11 0.15 0.24 -0.24 0.11 -0.11 16 1 0.16 -0.16 -0.02 -0.20 -0.06 0.26 -0.11 0.24 -0.11 17 1 0.24 0.26 -0.02 -0.11 0.04 -0.17 -0.11 0.11 -0.24 31 32 33 T2 T2 T2 Frequencies -- 1534.5252 1534.5252 1534.5252 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4675 1.4675 1.4675 IR Inten -- 53.1734 53.1734 53.1734 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.04 -0.03 -0.04 0.02 0.01 -0.02 -0.03 -0.04 2 6 0.00 0.01 -0.02 -0.02 0.01 0.01 0.01 0.01 0.00 3 1 0.00 -0.20 -0.21 0.31 -0.24 0.08 -0.04 0.01 -0.04 4 1 0.04 -0.27 0.30 -0.22 -0.16 -0.05 0.04 -0.01 0.06 5 1 -0.10 0.17 0.27 0.29 0.15 -0.15 -0.05 0.01 0.07 6 6 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.02 7 1 0.11 0.05 0.08 0.23 0.18 0.05 0.18 -0.13 0.30 8 1 0.12 -0.09 -0.04 0.28 -0.27 -0.01 0.08 0.13 -0.23 9 1 -0.09 -0.05 0.04 -0.19 -0.22 -0.05 -0.10 0.22 0.31 10 6 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 11 1 0.04 -0.31 0.27 -0.10 -0.01 0.10 -0.20 0.06 0.13 12 1 -0.01 0.22 0.20 0.15 -0.02 0.13 0.27 -0.07 0.21 13 1 -0.11 -0.27 -0.17 0.13 0.04 -0.09 0.26 0.15 -0.12 14 6 0.02 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 15 1 0.17 -0.09 0.07 -0.14 -0.07 -0.19 -0.06 0.29 0.23 16 1 -0.22 0.09 0.15 0.22 0.02 -0.23 0.04 -0.21 0.16 17 1 -0.23 -0.16 -0.08 0.17 0.01 0.16 0.14 0.27 -0.14 34 35 36 T2 T2 T2 Frequencies -- 3088.8239 3088.8239 3088.8239 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7902 5.7902 5.7902 IR Inten -- 1.0698 1.0698 1.0698 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 3 1 -0.16 -0.16 0.17 -0.16 -0.16 0.17 0.17 0.17 -0.18 4 1 0.17 -0.16 -0.16 0.17 -0.16 -0.16 -0.17 0.16 0.16 5 1 -0.16 0.17 -0.16 -0.17 0.18 -0.17 0.16 -0.17 0.16 6 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 7 1 -0.16 0.17 0.16 -0.17 0.18 0.17 -0.16 0.17 0.16 8 1 -0.16 -0.16 -0.17 -0.17 -0.17 -0.18 -0.16 -0.16 -0.17 9 1 0.17 -0.16 0.16 0.18 -0.17 0.17 0.17 -0.16 0.16 10 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 11 1 0.18 0.17 0.17 -0.17 -0.16 -0.16 0.17 0.16 0.16 12 1 -0.16 -0.18 0.16 0.16 0.17 -0.16 -0.16 -0.17 0.16 13 1 -0.16 0.16 -0.17 0.16 -0.16 0.17 -0.17 0.17 -0.18 14 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 15 1 0.18 0.17 -0.17 -0.17 -0.16 0.16 -0.17 -0.16 0.16 16 1 -0.16 -0.18 -0.17 0.16 0.17 0.16 0.16 0.17 0.16 17 1 -0.16 0.16 0.18 0.16 -0.16 -0.17 0.16 -0.16 -0.17 37 38 39 A1 T1 T1 Frequencies -- 3095.9963 3190.8486 3190.8486 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8292 6.6512 6.6512 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.03 0.00 -0.03 0.00 -0.03 0.03 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 -0.21 0.20 0.19 0.00 0.00 0.01 5 1 0.16 -0.17 0.16 0.01 0.00 0.00 -0.20 0.21 -0.20 6 6 0.01 0.01 -0.01 0.03 0.00 0.03 0.00 -0.03 -0.03 7 1 -0.16 0.17 0.16 0.00 0.00 0.01 -0.20 0.21 0.20 8 1 -0.16 -0.16 -0.17 -0.20 -0.20 -0.21 0.20 0.20 0.21 9 1 0.17 -0.16 0.16 -0.21 0.21 -0.20 0.00 -0.01 -0.01 10 6 -0.01 0.01 0.01 -0.03 0.00 -0.03 0.00 0.03 -0.03 11 1 -0.17 -0.16 -0.16 0.21 0.20 0.19 0.00 0.01 0.00 12 1 0.16 0.17 -0.16 -0.01 0.00 0.00 -0.20 -0.21 0.20 13 1 0.16 -0.16 0.17 0.20 -0.20 0.21 0.20 -0.20 0.21 14 6 0.01 -0.01 0.01 -0.03 0.00 0.03 0.00 0.03 0.03 15 1 0.17 0.16 -0.16 0.21 0.21 -0.20 0.00 0.01 0.01 16 1 -0.16 -0.17 -0.16 0.00 0.00 0.01 -0.20 -0.21 -0.20 17 1 -0.16 0.16 0.17 0.20 -0.20 -0.21 0.20 -0.20 -0.21 40 41 42 T1 E E Frequencies -- 3190.8486 3191.6839 3191.6839 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6512 6.6621 6.6621 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 0.00 -0.03 0.03 0.00 0.02 0.02 -0.04 3 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.23 -0.23 0.24 4 1 -0.21 0.20 0.21 0.21 -0.20 -0.20 -0.12 0.12 0.11 5 1 -0.20 0.21 -0.20 0.19 -0.21 0.20 0.12 -0.12 0.11 6 6 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 7 1 0.20 -0.21 -0.20 -0.19 0.21 0.20 -0.12 0.12 0.11 8 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.23 0.23 0.24 9 1 0.21 -0.19 0.20 -0.21 0.20 -0.20 0.12 -0.12 0.11 10 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 11 1 0.21 0.20 0.21 0.21 0.20 0.20 -0.12 -0.12 -0.11 12 1 0.20 0.21 -0.20 0.19 0.21 -0.20 0.12 0.12 -0.11 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.23 0.23 -0.24 14 6 0.03 0.03 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 15 1 -0.21 -0.19 0.20 -0.21 -0.20 0.20 0.12 0.12 -0.11 16 1 -0.20 -0.21 -0.20 -0.19 -0.21 -0.20 -0.12 -0.12 -0.11 17 1 0.01 0.00 0.00 0.00 0.01 0.00 0.23 -0.23 -0.24 43 44 45 T2 T2 T2 Frequencies -- 3195.8157 3195.8157 3195.8157 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6719 6.6719 6.6719 IR Inten -- 0.7789 0.7789 0.7789 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 0.04 -0.02 -0.02 -0.02 -0.02 0.04 3 1 -0.12 -0.12 0.12 -0.11 -0.12 0.12 0.23 0.23 -0.24 4 1 0.12 -0.11 -0.12 -0.24 0.23 0.23 0.12 -0.12 -0.11 5 1 0.23 -0.24 0.23 -0.12 0.13 -0.13 -0.12 0.12 -0.11 6 6 -0.02 0.04 0.02 0.04 -0.02 0.02 0.02 0.02 0.04 7 1 0.23 -0.24 -0.23 -0.12 0.13 0.13 0.12 -0.12 -0.11 8 1 -0.12 -0.12 -0.12 -0.11 -0.12 -0.12 -0.23 -0.23 -0.24 9 1 0.12 -0.11 0.12 -0.24 0.23 -0.23 -0.12 0.12 -0.11 10 6 0.02 0.04 -0.02 0.04 0.02 0.02 0.02 -0.02 0.04 11 1 -0.13 -0.12 -0.13 -0.24 -0.23 -0.23 -0.12 -0.12 -0.11 12 1 -0.23 -0.24 0.23 -0.11 -0.12 0.12 0.12 0.12 -0.11 13 1 0.12 -0.11 0.12 -0.12 0.12 -0.13 -0.23 0.23 -0.24 14 6 0.02 0.04 0.02 0.04 0.02 -0.02 -0.02 0.02 0.04 15 1 -0.13 -0.12 0.13 -0.24 -0.23 0.23 0.12 0.12 -0.11 16 1 -0.23 -0.24 -0.23 -0.11 -0.12 -0.12 -0.12 -0.12 -0.11 17 1 0.12 -0.11 -0.12 -0.12 0.12 0.12 0.23 -0.23 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.89884 390.89884 390.89884 X 0.00000 0.22723 0.97384 Y 0.00000 0.97384 -0.22723 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22158 0.22158 0.22158 Rotational constants (GHZ): 4.61690 4.61690 4.61690 Zero-point vibrational energy 431967.1 (Joules/Mol) 103.24261 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.33 453.59 453.59 453.59 522.72 (Kelvin) 522.72 658.29 658.29 658.29 1058.41 1356.51 1356.51 1356.51 1553.94 1553.94 1553.94 1708.60 1708.60 1878.33 1878.33 1878.33 2094.34 2094.34 2094.34 2143.36 2143.36 2143.36 2163.99 2163.99 2171.31 2207.84 2207.84 2207.84 4444.12 4444.12 4444.12 4454.44 4590.91 4590.91 4590.91 4592.12 4592.12 4598.06 4598.06 4598.06 Zero-point correction= 0.164528 (Hartree/Particle) Thermal correction to Energy= 0.171013 Thermal correction to Enthalpy= 0.171957 Thermal correction to Gibbs Free Energy= 0.138152 Sum of electronic and zero-point Energies= -214.016799 Sum of electronic and thermal Energies= -214.010314 Sum of electronic and thermal Enthalpies= -214.009369 Sum of electronic and thermal Free Energies= -214.043175 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.312 24.606 71.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.535 18.645 11.669 Vibration 1 0.645 1.817 1.995 Vibration 2 0.703 1.645 1.335 Vibration 3 0.703 1.645 1.335 Vibration 4 0.703 1.645 1.335 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 0.284809D-63 -63.545446 -146.318798 Total V=0 0.135463D+13 12.131821 27.934549 Vib (Bot) 0.155825D-74 -74.807364 -172.250321 Vib (Bot) 1 0.918719D+00 -0.036817 -0.084775 Vib (Bot) 2 0.597950D+00 -0.223335 -0.514249 Vib (Bot) 3 0.597950D+00 -0.223335 -0.514249 Vib (Bot) 4 0.597950D+00 -0.223335 -0.514249 Vib (Bot) 5 0.503388D+00 -0.298097 -0.686395 Vib (Bot) 6 0.503388D+00 -0.298097 -0.686395 Vib (Bot) 7 0.372502D+00 -0.428871 -0.987512 Vib (Bot) 8 0.372502D+00 -0.428871 -0.987512 Vib (Bot) 9 0.372502D+00 -0.428871 -0.987512 Vib (V=0) 0.741144D+01 0.869903 2.003025 Vib (V=0) 1 0.154597D+01 0.189200 0.435649 Vib (V=0) 2 0.127945D+01 0.107024 0.246431 Vib (V=0) 3 0.127945D+01 0.107024 0.246431 Vib (V=0) 4 0.127945D+01 0.107024 0.246431 Vib (V=0) 5 0.120951D+01 0.082608 0.190212 Vib (V=0) 6 0.120951D+01 0.082608 0.190212 Vib (V=0) 7 0.112350D+01 0.050575 0.116453 Vib (V=0) 8 0.112350D+01 0.050575 0.116453 Vib (V=0) 9 0.112350D+01 0.050575 0.116453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729057D+04 3.862762 8.894338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 -0.000081967 -0.000081967 -0.000081967 3 1 0.000020794 0.000020794 0.000055786 4 1 0.000055786 0.000020794 0.000020794 5 1 0.000020794 0.000055786 0.000020794 6 6 0.000081967 0.000081967 -0.000081967 7 1 -0.000020794 -0.000055786 0.000020794 8 1 -0.000020794 -0.000020794 0.000055786 9 1 -0.000055786 -0.000020794 0.000020794 10 6 -0.000081967 0.000081967 0.000081967 11 1 0.000055786 -0.000020794 -0.000020794 12 1 0.000020794 -0.000055786 -0.000020794 13 1 0.000020794 -0.000020794 -0.000055786 14 6 0.000081967 -0.000081967 0.000081967 15 1 -0.000055786 0.000020794 -0.000020794 16 1 -0.000020794 0.000055786 -0.000020794 17 1 -0.000020794 0.000020794 -0.000055786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081967 RMS 0.000050165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00177 0.00399 0.00399 0.00399 0.01090 Eigenvalues --- 0.01090 0.01727 0.01727 0.01727 0.05312 Eigenvalues --- 0.06413 0.06413 0.06413 0.06913 0.06913 Eigenvalues --- 0.06913 0.07930 0.07930 0.10847 0.10847 Eigenvalues --- 0.10847 0.11250 0.11250 0.11250 0.13277 Eigenvalues --- 0.13277 0.19523 0.19523 0.19523 0.23885 Eigenvalues --- 0.42327 0.42327 0.42327 0.61505 0.66935 Eigenvalues --- 0.66935 0.66935 0.77972 0.77972 0.77972 Eigenvalues --- 0.90689 0.90689 0.90689 0.94172 0.94172 Angle between quadratic step and forces= 47.79 degrees. ClnCor: largest displacement from symmetrization is 4.93D-12 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.64697 -0.00008 0.00000 -0.00006 -0.00006 1.64691 Y2 1.64697 -0.00008 0.00000 -0.00006 -0.00006 1.64691 Z2 1.64697 -0.00008 0.00000 -0.00006 -0.00006 1.64691 X3 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 Y3 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 Z3 0.44053 0.00006 0.00000 0.00063 0.00063 0.44116 X4 0.44053 0.00006 0.00000 0.00063 0.00063 0.44116 Y4 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 Z4 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 X5 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 Y5 0.44053 0.00006 0.00000 0.00063 0.00063 0.44116 Z5 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 X6 -1.64697 0.00008 0.00000 0.00006 0.00006 -1.64691 Y6 -1.64697 0.00008 0.00000 0.00006 0.00006 -1.64691 Z6 1.64697 -0.00008 0.00000 -0.00006 -0.00006 1.64691 X7 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 Y7 -0.44053 -0.00006 0.00000 -0.00063 -0.00063 -0.44116 Z7 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 X8 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 Y8 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 Z8 0.44053 0.00006 0.00000 0.00063 0.00063 0.44116 X9 -0.44053 -0.00006 0.00000 -0.00063 -0.00063 -0.44116 Y9 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 Z9 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 X10 1.64697 -0.00008 0.00000 -0.00006 -0.00006 1.64691 Y10 -1.64697 0.00008 0.00000 0.00006 0.00006 -1.64691 Z10 -1.64697 0.00008 0.00000 0.00006 0.00006 -1.64691 X11 0.44053 0.00006 0.00000 0.00063 0.00063 0.44116 Y11 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 Z11 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 X12 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 Y12 -0.44053 -0.00006 0.00000 -0.00063 -0.00063 -0.44116 Z12 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 X13 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 Y13 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 Z13 -0.44053 -0.00006 0.00000 -0.00063 -0.00063 -0.44116 X14 -1.64697 0.00008 0.00000 0.00006 0.00006 -1.64691 Y14 1.64697 -0.00008 0.00000 -0.00006 -0.00006 1.64691 Z14 -1.64697 0.00008 0.00000 0.00006 0.00006 -1.64691 X15 -0.44053 -0.00006 0.00000 -0.00063 -0.00063 -0.44116 Y15 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 Z15 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 X16 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 Y16 0.44053 0.00006 0.00000 0.00063 0.00063 0.44116 Z16 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 X17 -2.82768 -0.00002 0.00000 -0.00029 -0.00029 -2.82796 Y17 2.82768 0.00002 0.00000 0.00029 0.00029 2.82796 Z17 -0.44053 -0.00006 0.00000 -0.00063 -0.00063 -0.44116 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-3.127811D-07 Optimization completed. -- Stationary point found. 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:51:30 2019.