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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: IA32W-G09RevD.01 24-Apr-2013 10-May-2019 ****************************************** %chk=C:\Users\bea\Desktop\2ndyrlab\01198491N(CH3)4+OPTIMISATION2.chk -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- N(CH3)4+ Frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87144 0.87144 0.87144 H 0.23292 1.49619 1.49619 H 1.49619 0.23292 1.49619 H 1.49619 1.49619 0.23292 C -0.87144 -0.87144 0.87144 H -1.49619 -0.23292 1.49619 H -1.49619 -1.49619 0.23292 H -0.23292 -1.49619 1.49619 C -0.87144 0.87144 -0.87144 H -0.23292 1.49619 -1.49619 H -1.49619 0.23292 -1.49619 H -1.49619 1.49619 -0.23292 C 0.87144 -0.87144 -0.87144 H 1.49619 -1.49619 -0.23292 H 0.23292 -1.49619 -1.49619 H 1.49619 -0.23292 -1.49619 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871437 0.871437 0.871437 2 1 0 0.232917 1.496186 1.496186 3 1 0 1.496186 0.232917 1.496186 4 1 0 1.496186 1.496186 0.232917 5 6 0 -0.871437 -0.871437 0.871437 6 1 0 -1.496186 -0.232917 1.496186 7 1 0 -1.496186 -1.496186 0.232917 8 1 0 -0.232917 -1.496186 1.496186 9 6 0 -0.871437 0.871437 -0.871437 10 1 0 -0.232917 1.496186 -1.496186 11 1 0 -1.496186 0.232917 -1.496186 12 1 0 -1.496186 1.496186 -0.232917 13 6 0 0.871437 -0.871437 -0.871437 14 1 0 1.496186 -1.496186 -0.232917 15 1 0 0.232917 -1.496186 -1.496186 16 1 0 1.496186 -0.232917 -1.496186 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090106 0.000000 3 H 1.090106 1.786532 0.000000 4 H 1.090106 1.786532 1.786532 0.000000 5 C 2.464796 2.686177 2.686177 3.408663 0.000000 6 H 2.686177 2.445321 3.028414 3.679665 1.090106 7 H 3.408663 3.679665 3.679665 4.231853 1.090106 8 H 2.686177 3.028414 2.445321 3.679665 1.090106 9 C 2.464796 2.686177 3.408663 2.686177 2.464796 10 H 2.686177 3.028414 3.679665 2.445321 3.408663 11 H 3.408663 3.679665 4.231853 3.679665 2.686177 12 H 2.686177 2.445321 3.679665 3.028414 2.686177 13 C 2.464796 3.408663 2.686177 2.686177 2.464796 14 H 2.686177 3.679665 2.445321 3.028414 2.686177 15 H 3.408663 4.231853 3.679665 3.679665 2.686177 16 H 2.686177 3.679665 3.028414 2.445321 3.408663 17 N 1.509373 2.128707 2.128707 2.128707 1.509373 6 7 8 9 10 6 H 0.000000 7 H 1.786532 0.000000 8 H 1.786532 1.786532 0.000000 9 C 2.686177 2.686177 3.408663 0.000000 10 H 3.679665 3.679665 4.231853 1.090106 0.000000 11 H 3.028414 2.445321 3.679665 1.090106 1.786532 12 H 2.445321 3.028414 3.679665 1.090106 1.786532 13 C 3.408663 2.686177 2.686177 2.464796 2.686177 14 H 3.679665 3.028414 2.445321 3.408663 3.679665 15 H 3.679665 2.445321 3.028414 2.686177 3.028414 16 H 4.231853 3.679665 3.679665 2.686177 2.445321 17 N 2.128707 2.128707 2.128707 1.509373 2.128707 11 12 13 14 15 11 H 0.000000 12 H 1.786532 0.000000 13 C 2.686177 3.408663 0.000000 14 H 3.679665 4.231853 1.090106 0.000000 15 H 2.445321 3.679665 1.090106 1.786532 0.000000 16 H 3.028414 3.679665 1.090106 1.786532 1.786532 17 N 2.128707 2.128707 1.509373 2.128707 2.128707 16 17 16 H 0.000000 17 N 2.128707 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871437 0.871437 0.871437 2 1 0 0.232917 1.496186 1.496186 3 1 0 1.496186 0.232917 1.496186 4 1 0 1.496186 1.496186 0.232917 5 6 0 -0.871437 -0.871437 0.871437 6 1 0 -1.496186 -0.232917 1.496186 7 1 0 -1.496186 -1.496186 0.232917 8 1 0 -0.232917 -1.496186 1.496186 9 6 0 -0.871437 0.871437 -0.871437 10 1 0 -0.232917 1.496186 -1.496186 11 1 0 -1.496186 0.232917 -1.496186 12 1 0 -1.496186 1.496186 -0.232917 13 6 0 0.871437 -0.871437 -0.871437 14 1 0 1.496186 -1.496186 -0.232917 15 1 0 0.232917 -1.496186 -1.496186 16 1 0 1.496186 -0.232917 -1.496186 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179707 4.6179707 4.6179707 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 213.1023206708 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 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. 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) = -214.181326357 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. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.78D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.58D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.42D-14 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19650 -0.92560 -0.92560 -0.92560 -0.80746 Alpha occ. eigenvalues -- -0.69899 -0.69899 -0.69899 -0.62251 -0.62251 Alpha occ. eigenvalues -- -0.58038 -0.58038 -0.58038 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57936 Alpha virt. eigenvalues -- -0.13307 -0.06858 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01159 -0.01159 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03890 0.03890 Alpha virt. eigenvalues -- 0.03890 0.29162 0.29162 0.29162 0.29672 Alpha virt. eigenvalues -- 0.29672 0.37130 0.44834 0.44834 0.44834 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62474 0.62474 Alpha virt. eigenvalues -- 0.62474 0.67854 0.67854 0.67854 0.67968 Alpha virt. eigenvalues -- 0.72996 0.73112 0.73112 0.73112 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77921 0.77921 0.77921 1.03585 Alpha virt. eigenvalues -- 1.03585 1.27508 1.27508 1.27508 1.30291 Alpha virt. eigenvalues -- 1.30291 1.30291 1.58822 1.61889 1.61889 Alpha virt. eigenvalues -- 1.61889 1.63916 1.63916 1.69286 1.69286 Alpha virt. eigenvalues -- 1.69286 1.82221 1.82221 1.82221 1.83656 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90603 1.91318 Alpha virt. eigenvalues -- 1.91318 1.91318 1.92359 1.92359 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21838 2.21838 2.21838 Alpha virt. eigenvalues -- 2.40745 2.40745 2.44144 2.44144 2.44144 Alpha virt. eigenvalues -- 2.47223 2.47831 2.47831 2.47831 2.66415 Alpha virt. eigenvalues -- 2.66415 2.66415 2.71283 2.71283 2.75287 Alpha virt. eigenvalues -- 2.75287 2.75287 2.96006 3.03781 3.03781 Alpha virt. eigenvalues -- 3.03781 3.20528 3.20528 3.20528 3.23339 Alpha virt. eigenvalues -- 3.23339 3.23339 3.32453 3.32453 3.96320 Alpha virt. eigenvalues -- 4.31137 4.33173 4.33173 4.33173 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 19 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 20 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 25 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 29 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 34 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 38 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 41 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 45 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 46 6 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 47 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 48 3PX -0.00004 -0.00009 -0.00002 0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 57 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 58 3PX -0.00002 0.00008 -0.00011 -0.00008 0.00003 59 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00002 -0.00009 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0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21394 107 2S 0.09195 0.10131 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09195 0.10131 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09195 0.10131 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40079 123 2PX 0.00000 0.00000 0.53112 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53112 126 3S -0.03896 0.38780 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64210 127 3PX 0.00000 0.18066 128 3PY 0.00000 0.00000 0.18066 129 3PZ 0.00000 0.00000 0.00000 0.18066 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69483 3 2PX 0.69697 4 2PY 0.69697 5 2PZ 0.69697 6 3S 0.60774 7 3PX 0.27015 8 3PY 0.27015 9 3PZ 0.27015 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52579 17 2S 0.28071 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52579 22 2S 0.28071 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52579 27 2S 0.28071 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69697 34 2PY 0.69697 35 2PZ 0.69697 36 3S 0.60774 37 3PX 0.27015 38 3PY 0.27015 39 3PZ 0.27015 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52579 47 2S 0.28071 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52579 52 2S 0.28071 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52579 57 2S 0.28071 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.69697 64 2PY 0.69697 65 2PZ 0.69697 66 3S 0.60774 67 3PX 0.27015 68 3PY 0.27015 69 3PZ 0.27015 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52579 77 2S 0.28071 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52579 82 2S 0.28071 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52579 87 2S 0.28071 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.69697 94 2PY 0.69697 95 2PZ 0.69697 96 3S 0.60774 97 3PX 0.27015 98 3PY 0.27015 99 3PZ 0.27015 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52579 107 2S 0.28071 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52579 112 2S 0.28071 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52579 117 2S 0.28071 118 3PX 0.00421 119 3PY 0.00345 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77959 123 2PX 0.82472 124 2PY 0.82472 125 2PZ 0.82472 126 3S 0.88664 127 3PX 0.41437 128 3PY 0.41437 129 3PZ 0.41437 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928611 0.390134 0.390134 0.390134 -0.045908 -0.002992 2 H 0.390134 0.499871 -0.023032 -0.023032 -0.002992 0.003159 3 H 0.390134 -0.023032 0.499871 -0.023032 -0.002992 -0.000390 4 H 0.390134 -0.023032 -0.023032 0.499871 0.003865 0.000011 5 C -0.045908 -0.002992 -0.002992 0.003865 4.928611 0.390134 6 H -0.002992 0.003159 -0.000390 0.000011 0.390134 0.499871 7 H 0.003865 0.000011 0.000011 -0.000193 0.390134 -0.023032 8 H -0.002992 -0.000390 0.003159 0.000011 0.390134 -0.023032 9 C -0.045908 -0.002992 0.003865 -0.002992 -0.045908 -0.002992 10 H -0.002992 -0.000390 0.000011 0.003159 0.003865 0.000011 11 H 0.003865 0.000011 -0.000193 0.000011 -0.002992 -0.000390 12 H -0.002992 0.003159 0.000011 -0.000390 -0.002992 0.003159 13 C -0.045908 0.003865 -0.002992 -0.002992 -0.045908 0.003865 14 H -0.002992 0.000011 0.003159 -0.000390 -0.002992 0.000011 15 H 0.003865 -0.000193 0.000011 0.000011 -0.002992 0.000011 16 H -0.002992 0.000011 -0.000390 0.003159 0.003865 -0.000193 17 N 0.240655 -0.028848 -0.028848 -0.028848 0.240655 -0.028848 7 8 9 10 11 12 1 C 0.003865 -0.002992 -0.045908 -0.002992 0.003865 -0.002992 2 H 0.000011 -0.000390 -0.002992 -0.000390 0.000011 0.003159 3 H 0.000011 0.003159 0.003865 0.000011 -0.000193 0.000011 4 H -0.000193 0.000011 -0.002992 0.003159 0.000011 -0.000390 5 C 0.390134 0.390134 -0.045908 0.003865 -0.002992 -0.002992 6 H -0.023032 -0.023032 -0.002992 0.000011 -0.000390 0.003159 7 H 0.499871 -0.023032 -0.002992 0.000011 0.003159 -0.000390 8 H -0.023032 0.499871 0.003865 -0.000193 0.000011 0.000011 9 C -0.002992 0.003865 4.928611 0.390134 0.390134 0.390134 10 H 0.000011 -0.000193 0.390134 0.499871 -0.023032 -0.023032 11 H 0.003159 0.000011 0.390134 -0.023032 0.499871 -0.023032 12 H -0.000390 0.000011 0.390134 -0.023032 -0.023032 0.499871 13 C -0.002992 -0.002992 -0.045908 -0.002992 -0.002992 0.003865 14 H -0.000390 0.003159 0.003865 0.000011 0.000011 -0.000193 15 H 0.003159 -0.000390 -0.002992 -0.000390 0.003159 0.000011 16 H 0.000011 0.000011 -0.002992 0.003159 -0.000390 0.000011 17 N -0.028848 -0.028848 0.240655 -0.028848 -0.028848 -0.028848 13 14 15 16 17 1 C -0.045908 -0.002992 0.003865 -0.002992 0.240655 2 H 0.003865 0.000011 -0.000193 0.000011 -0.028848 3 H -0.002992 0.003159 0.000011 -0.000390 -0.028848 4 H -0.002992 -0.000390 0.000011 0.003159 -0.028848 5 C -0.045908 -0.002992 -0.002992 0.003865 0.240655 6 H 0.003865 0.000011 0.000011 -0.000193 -0.028848 7 H -0.002992 -0.000390 0.003159 0.000011 -0.028848 8 H -0.002992 0.003159 -0.000390 0.000011 -0.028848 9 C -0.045908 0.003865 -0.002992 -0.002992 0.240655 10 H -0.002992 0.000011 -0.000390 0.003159 -0.028848 11 H -0.002992 0.000011 0.003159 -0.000390 -0.028848 12 H 0.003865 -0.000193 0.000011 0.000011 -0.028848 13 C 4.928611 0.390134 0.390134 0.390134 0.240655 14 H 0.390134 0.499871 -0.023032 -0.023032 -0.028848 15 H 0.390134 -0.023032 0.499871 -0.023032 -0.028848 16 H 0.390134 -0.023032 -0.023032 0.499871 -0.028848 17 N 0.240655 -0.028848 -0.028848 -0.028848 6.780886 Mulliken charges: 1 1 C -0.195586 2 H 0.181639 3 H 0.181639 4 H 0.181639 5 C -0.195586 6 H 0.181639 7 H 0.181639 8 H 0.181639 9 C -0.195586 10 H 0.181639 11 H 0.181639 12 H 0.181639 13 C -0.195586 14 H 0.181639 15 H 0.181639 16 H 0.181639 17 N -0.397325 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349331 5 C 0.349331 9 C 0.349331 13 C 0.349331 17 N -0.397325 APT charges: 1 1 C 0.190528 2 H 0.049963 3 H 0.049963 4 H 0.049963 5 C 0.190528 6 H 0.049963 7 H 0.049963 8 H 0.049963 9 C 0.190528 10 H 0.049963 11 H 0.049963 12 H 0.049963 13 C 0.190528 14 H 0.049963 15 H 0.049963 16 H 0.049963 17 N -0.361669 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340417 5 C 0.340417 9 C 0.340417 13 C 0.340417 17 N -0.361669 Electronic spatial extent (au): = 447.0694 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= -25.8388 YY= -25.8388 ZZ= -25.8388 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= 0.9821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0743 YYYY= -181.0743 ZZZZ= -181.0743 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9799 XXZZ= -53.9799 YYZZ= -53.9799 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.131023206708D+02 E-N=-9.116653705081D+02 KE= 2.120131958265D+02 Symmetry A KE= 8.621780055170D+01 Symmetry B1 KE= 4.193179842493D+01 Symmetry B2 KE= 4.193179842493D+01 Symmetry B3 KE= 4.193179842493D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648775 21.960528 2 (T2)--O -10.414347 15.884874 3 (T2)--O -10.414347 15.884874 4 (T2)--O -10.414347 15.884874 5 (A1)--O -10.414328 15.880943 6 (A1)--O -1.196498 1.779381 7 (T2)--O -0.925596 1.425105 8 (T2)--O -0.925596 1.425105 9 (T2)--O -0.925596 1.425105 10 (A1)--O -0.807462 1.477597 11 (T2)--O -0.698988 1.209693 12 (T2)--O -0.698988 1.209693 13 (T2)--O -0.698988 1.209693 14 (E)--O -0.622514 1.005226 15 (E)--O -0.622514 1.005226 16 (T1)--O -0.580376 1.123585 17 (T1)--O -0.580376 1.123585 18 (T1)--O -0.580376 1.123585 19 (T2)--O -0.579357 1.322641 20 (T2)--O -0.579357 1.322641 21 (T2)--O -0.579357 1.322641 22 (A1)--V -0.133075 1.097575 23 (A1)--V -0.068585 1.893843 24 (T2)--V -0.066616 1.236431 25 (T2)--V -0.066616 1.236431 26 (T2)--V -0.066616 1.236431 27 (T2)--V -0.026300 1.423426 28 (T2)--V -0.026300 1.423426 29 (T2)--V -0.026300 1.423426 30 (E)--V -0.011589 0.925511 31 (E)--V -0.011589 0.925511 32 (T2)--V -0.004278 1.250480 33 (T2)--V -0.004278 1.250480 34 (T2)--V -0.004278 1.250480 35 (T1)--V 0.038900 1.082381 36 (T1)--V 0.038900 1.082381 37 (T1)--V 0.038900 1.082381 38 (T2)--V 0.291624 1.860919 39 (T2)--V 0.291624 1.860919 40 (T2)--V 0.291624 1.860919 41 (E)--V 0.296717 1.612229 42 (E)--V 0.296717 1.612229 43 (A1)--V 0.371300 2.562553 44 (T2)--V 0.448342 1.799321 45 (T2)--V 0.448342 1.799321 46 (T2)--V 0.448342 1.799321 47 (T2)--V 0.548254 2.690686 48 (T2)--V 0.548254 2.690686 49 (T2)--V 0.548254 2.690686 50 (T1)--V 0.624742 2.183906 51 (T1)--V 0.624742 2.183906 52 (T1)--V 0.624742 2.183906 53 (T1)--V 0.678541 2.039584 54 (T1)--V 0.678541 2.039584 55 (T1)--V 0.678541 2.039584 56 (A1)--V 0.679677 2.464718 57 (A1)--V 0.729960 2.009150 58 (T2)--V 0.731115 2.542691 59 (T2)--V 0.731115 2.542691 60 (T2)--V 0.731115 2.542691 61 (E)--V 0.738263 2.409724 62 (E)--V 0.738263 2.409724 63 (T2)--V 0.779206 2.515051 64 (T2)--V 0.779206 2.515051 65 (T2)--V 0.779206 2.515051 66 (E)--V 1.035851 2.366847 67 (E)--V 1.035851 2.366847 68 (T2)--V 1.275081 2.476023 69 (T2)--V 1.275081 2.476023 70 (T2)--V 1.275081 2.476023 71 (T1)--V 1.302906 2.560015 72 (T1)--V 1.302906 2.560015 73 (T1)--V 1.302906 2.560015 74 (A1)--V 1.588218 3.270363 75 (T2)--V 1.618892 3.118672 76 (T2)--V 1.618892 3.118672 77 (T2)--V 1.618892 3.118672 78 (E)--V 1.639159 2.948669 79 (E)--V 1.639159 2.948669 80 (T2)--V 1.692855 3.372458 81 (T2)--V 1.692855 3.372458 82 (T2)--V 1.692855 3.372458 83 (T1)--V 1.822214 2.892491 84 (T1)--V 1.822214 2.892491 85 (T1)--V 1.822214 2.892491 86 (A2)--V 1.836561 2.834259 87 (T2)--V 1.868555 3.234881 88 (T2)--V 1.868555 3.234881 89 (T2)--V 1.868555 3.234881 90 (A1)--V 1.906027 3.699237 91 (T1)--V 1.913176 3.202400 92 (T1)--V 1.913176 3.202400 93 (T1)--V 1.913176 3.202400 94 (E)--V 1.923588 3.138826 95 (E)--V 1.923588 3.138826 96 (T2)--V 2.104967 3.465661 97 (T2)--V 2.104967 3.465661 98 (T2)--V 2.104967 3.465661 99 (T1)--V 2.218378 3.347642 100 (T1)--V 2.218378 3.347642 101 (T1)--V 2.218378 3.347642 102 (E)--V 2.407447 3.679927 103 (E)--V 2.407447 3.679927 104 (T2)--V 2.441443 3.627298 105 (T2)--V 2.441443 3.627298 106 (T2)--V 2.441443 3.627298 107 (A1)--V 2.472232 3.568592 108 (T2)--V 2.478314 3.769802 109 (T2)--V 2.478314 3.769802 110 (T2)--V 2.478314 3.769802 111 (T1)--V 2.664154 3.788551 112 (T1)--V 2.664154 3.788551 113 (T1)--V 2.664154 3.788551 114 (E)--V 2.712825 4.020853 115 (E)--V 2.712825 4.020853 116 (T2)--V 2.752873 4.201873 117 (T2)--V 2.752873 4.201873 118 (T2)--V 2.752873 4.201873 119 (A1)--V 2.960056 4.909613 120 (T2)--V 3.037808 4.951813 121 (T2)--V 3.037808 4.951813 122 (T2)--V 3.037808 4.951813 123 (T1)--V 3.205284 5.056982 124 (T1)--V 3.205284 5.056982 125 (T1)--V 3.205284 5.056982 126 (T2)--V 3.233389 5.099426 127 (T2)--V 3.233389 5.099426 128 (T2)--V 3.233389 5.099426 129 (E)--V 3.324528 5.147420 130 (E)--V 3.324528 5.147420 131 (A1)--V 3.963196 10.541290 132 (A1)--V 4.311367 10.095766 133 (T2)--V 4.331731 10.115522 134 (T2)--V 4.331731 10.115522 135 (T2)--V 4.331731 10.115522 Total kinetic energy from orbitals= 2.120131958265D+02 Exact polarizability: 47.609 0.000 47.609 0.000 0.000 47.609 Approx polarizability: 63.533 0.000 63.533 0.000 0.000 63.533 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4+ Frequency and MOs Storage needed: 55694 in NPA, 73609 in NBO ( 33553511 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29163 2 C 1 S Val( 2S) 1.11514 -0.47634 3 C 1 S Ryd( 3S) 0.00132 1.10840 4 C 1 S Ryd( 4S) 0.00001 4.13168 5 C 1 px Val( 2p) 1.11809 -0.28835 6 C 1 px Ryd( 3p) 0.00313 0.48236 7 C 1 py Val( 2p) 1.11809 -0.28835 8 C 1 py Ryd( 3p) 0.00313 0.48236 9 C 1 pz Val( 2p) 1.11809 -0.28835 10 C 1 pz Ryd( 3p) 0.00313 0.48236 11 C 1 dxy Ryd( 3d) 0.00114 2.26515 12 C 1 dxz Ryd( 3d) 0.00114 2.26515 13 C 1 dyz Ryd( 3d) 0.00114 2.26515 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85432 15 C 1 dz2 Ryd( 3d) 0.00017 1.85432 16 H 2 S Val( 1S) 0.72995 -0.09190 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00012 2.35353 19 H 2 py Ryd( 2p) 0.00019 2.37458 20 H 2 pz Ryd( 2p) 0.00019 2.37458 21 H 3 S Val( 1S) 0.72995 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37458 24 H 3 py Ryd( 2p) 0.00012 2.35353 25 H 3 pz Ryd( 2p) 0.00019 2.37458 26 H 4 S Val( 1S) 0.72995 -0.09190 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00019 2.37458 29 H 4 py Ryd( 2p) 0.00019 2.37458 30 H 4 pz Ryd( 2p) 0.00012 2.35353 31 C 5 S Cor( 1S) 1.99947 -10.29163 32 C 5 S Val( 2S) 1.11514 -0.47634 33 C 5 S Ryd( 3S) 0.00132 1.10840 34 C 5 S Ryd( 4S) 0.00001 4.13168 35 C 5 px Val( 2p) 1.11809 -0.28835 36 C 5 px Ryd( 3p) 0.00313 0.48236 37 C 5 py Val( 2p) 1.11809 -0.28835 38 C 5 py Ryd( 3p) 0.00313 0.48236 39 C 5 pz Val( 2p) 1.11809 -0.28835 40 C 5 pz Ryd( 3p) 0.00313 0.48236 41 C 5 dxy Ryd( 3d) 0.00114 2.26515 42 C 5 dxz Ryd( 3d) 0.00114 2.26515 43 C 5 dyz Ryd( 3d) 0.00114 2.26515 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85432 45 C 5 dz2 Ryd( 3d) 0.00017 1.85432 46 H 6 S Val( 1S) 0.72995 -0.09190 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37458 49 H 6 py Ryd( 2p) 0.00012 2.35353 50 H 6 pz Ryd( 2p) 0.00019 2.37458 51 H 7 S Val( 1S) 0.72995 -0.09190 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37458 54 H 7 py Ryd( 2p) 0.00019 2.37458 55 H 7 pz Ryd( 2p) 0.00012 2.35353 56 H 8 S Val( 1S) 0.72995 -0.09190 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00012 2.35353 59 H 8 py Ryd( 2p) 0.00019 2.37458 60 H 8 pz Ryd( 2p) 0.00019 2.37458 61 C 9 S Cor( 1S) 1.99947 -10.29163 62 C 9 S Val( 2S) 1.11514 -0.47634 63 C 9 S Ryd( 3S) 0.00132 1.10840 64 C 9 S Ryd( 4S) 0.00001 4.13168 65 C 9 px Val( 2p) 1.11809 -0.28835 66 C 9 px Ryd( 3p) 0.00313 0.48236 67 C 9 py Val( 2p) 1.11809 -0.28835 68 C 9 py Ryd( 3p) 0.00313 0.48236 69 C 9 pz Val( 2p) 1.11809 -0.28835 70 C 9 pz Ryd( 3p) 0.00313 0.48236 71 C 9 dxy Ryd( 3d) 0.00114 2.26515 72 C 9 dxz Ryd( 3d) 0.00114 2.26515 73 C 9 dyz Ryd( 3d) 0.00114 2.26515 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85432 75 C 9 dz2 Ryd( 3d) 0.00017 1.85432 76 H 10 S Val( 1S) 0.72995 -0.09190 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.35353 79 H 10 py Ryd( 2p) 0.00019 2.37458 80 H 10 pz Ryd( 2p) 0.00019 2.37458 81 H 11 S Val( 1S) 0.72995 -0.09190 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37458 84 H 11 py Ryd( 2p) 0.00012 2.35353 85 H 11 pz Ryd( 2p) 0.00019 2.37458 86 H 12 S Val( 1S) 0.72995 -0.09190 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37458 89 H 12 py Ryd( 2p) 0.00019 2.37458 90 H 12 pz Ryd( 2p) 0.00012 2.35353 91 C 13 S Cor( 1S) 1.99947 -10.29163 92 C 13 S Val( 2S) 1.11514 -0.47634 93 C 13 S Ryd( 3S) 0.00132 1.10840 94 C 13 S Ryd( 4S) 0.00001 4.13168 95 C 13 px Val( 2p) 1.11809 -0.28835 96 C 13 px Ryd( 3p) 0.00313 0.48236 97 C 13 py Val( 2p) 1.11809 -0.28835 98 C 13 py Ryd( 3p) 0.00313 0.48236 99 C 13 pz Val( 2p) 1.11809 -0.28835 100 C 13 pz Ryd( 3p) 0.00313 0.48236 101 C 13 dxy Ryd( 3d) 0.00114 2.26515 102 C 13 dxz Ryd( 3d) 0.00114 2.26515 103 C 13 dyz Ryd( 3d) 0.00114 2.26515 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85432 105 C 13 dz2 Ryd( 3d) 0.00017 1.85432 106 H 14 S Val( 1S) 0.72995 -0.09190 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00019 2.37458 109 H 14 py Ryd( 2p) 0.00019 2.37458 110 H 14 pz Ryd( 2p) 0.00012 2.35353 111 H 15 S Val( 1S) 0.72995 -0.09190 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00012 2.35353 114 H 15 py Ryd( 2p) 0.00019 2.37458 115 H 15 pz Ryd( 2p) 0.00019 2.37458 116 H 16 S Val( 1S) 0.72995 -0.09190 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00019 2.37458 119 H 16 py Ryd( 2p) 0.00012 2.35353 120 H 16 pz Ryd( 2p) 0.00019 2.37458 121 N 17 S Cor( 1S) 1.99950 -14.47970 122 N 17 S Val( 2S) 1.25374 -0.81907 123 N 17 S Ryd( 3S) 0.00062 1.57252 124 N 17 S Ryd( 4S) 0.00000 3.84454 125 N 17 px Val( 2p) 1.34533 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77504 127 N 17 py Val( 2p) 1.34533 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77504 129 N 17 pz Val( 2p) 1.34533 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77504 131 N 17 dxy Ryd( 3d) 0.00106 2.14143 132 N 17 dxz Ryd( 3d) 0.00106 2.14143 133 N 17 dyz Ryd( 3d) 0.00106 2.14143 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71283 135 N 17 dz2 Ryd( 3d) 0.00070 1.71283 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48337 1.99947 4.46941 0.01449 6.48337 H 2 0.26905 0.00000 0.72995 0.00100 0.73095 H 3 0.26905 0.00000 0.72995 0.00100 0.73095 H 4 0.26905 0.00000 0.72995 0.00100 0.73095 C 5 -0.48337 1.99947 4.46941 0.01449 6.48337 H 6 0.26905 0.00000 0.72995 0.00100 0.73095 H 7 0.26905 0.00000 0.72995 0.00100 0.73095 H 8 0.26905 0.00000 0.72995 0.00100 0.73095 C 9 -0.48337 1.99947 4.46941 0.01449 6.48337 H 10 0.26905 0.00000 0.72995 0.00100 0.73095 H 11 0.26905 0.00000 0.72995 0.00100 0.73095 H 12 0.26905 0.00000 0.72995 0.00100 0.73095 C 13 -0.48337 1.99947 4.46941 0.01449 6.48337 H 14 0.26905 0.00000 0.72995 0.00100 0.73095 H 15 0.26905 0.00000 0.72995 0.00100 0.73095 H 16 0.26905 0.00000 0.72995 0.00100 0.73095 N 17 -0.29513 1.99950 5.28973 0.00591 7.29513 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83225 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1756 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1032 -0.0978 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.38( 93.78%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.38%)d50.63( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.50( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.87( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0293 0.0293 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0203 0.0293 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0293 -0.0203 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1756 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1032 0.0978 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.38( 93.78%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.38%)d50.63( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.50( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.87( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0203 0.0293 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0293 -0.0203 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0293 0.0293 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1756 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1032 -0.0978 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.38( 93.78%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.38%)d50.63( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.50( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.87( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0293 -0.0293 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 -0.0203 -0.0293 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0293 0.0293 0.0203 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1756 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1032 0.0978 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.38( 93.78%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.38%)d50.63( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.50( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.87( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 -0.0293 0.0203 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0293 -0.0293 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0293 0.0203 -0.0293 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.61%)d16.84( 94.39%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9716 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.61%)d16.84( 94.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2359 0.9716 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.61%)d16.84( 94.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2359 0.0000 0.0000 0.0000 0.9716 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.44%)d 0.06( 5.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9718 0.2359 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.44%)d 0.06( 5.56%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2359 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.44%)d 0.06( 5.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9718 0.0000 0.0000 0.0000 0.2359 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71145 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71145 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71145 127(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90691 45(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71145 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71145 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71145 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90691 23(v),122(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71145 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71145 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71145 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90691 89(v),121(v),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71145 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71145 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71145 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90691 67(v),120(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29149 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29149 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29149 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29149 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47984 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69103 24. RY*( 3) C 1 0.00145 0.91455 25. RY*( 4) C 1 0.00027 0.83206 26. RY*( 5) C 1 0.00001 2.16135 27. RY*( 6) C 1 0.00001 2.16125 28. RY*( 7) C 1 0.00001 2.15998 29. RY*( 8) C 1 0.00001 1.83162 30. RY*( 9) C 1 0.00001 1.83160 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00006 2.17033 34. RY*( 3) H 2 0.00005 2.15988 35. RY*( 4) H 2 0.00000 2.77216 36. RY*( 1) H 3 0.00050 0.46983 37. RY*( 2) H 3 0.00006 2.17033 38. RY*( 3) H 3 0.00005 2.15988 39. RY*( 4) H 3 0.00000 2.77216 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00006 2.17033 42. RY*( 3) H 4 0.00005 2.15988 43. RY*( 4) H 4 0.00000 2.77216 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91455 47. RY*( 4) C 5 0.00027 0.83206 48. RY*( 5) C 5 0.00001 2.16135 49. RY*( 6) C 5 0.00001 2.16125 50. RY*( 7) C 5 0.00001 2.15998 51. RY*( 8) C 5 0.00001 1.83162 52. RY*( 9) C 5 0.00001 1.83160 53. RY*( 10) C 5 0.00000 3.88481 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00006 2.17033 56. RY*( 3) H 6 0.00005 2.15988 57. RY*( 4) H 6 0.00000 2.77216 58. RY*( 1) H 7 0.00050 0.46983 59. RY*( 2) H 7 0.00006 2.17033 60. RY*( 3) H 7 0.00005 2.15988 61. RY*( 4) H 7 0.00000 2.77216 62. RY*( 1) H 8 0.00050 0.46983 63. RY*( 2) H 8 0.00006 2.17033 64. RY*( 3) H 8 0.00005 2.15988 65. RY*( 4) H 8 0.00000 2.77216 66. RY*( 1) C 9 0.00304 0.69103 67. RY*( 2) C 9 0.00304 0.69103 68. RY*( 3) C 9 0.00145 0.91455 69. RY*( 4) C 9 0.00027 0.83206 70. RY*( 5) C 9 0.00001 2.16135 71. RY*( 6) C 9 0.00001 2.16125 72. RY*( 7) C 9 0.00001 2.15998 73. RY*( 8) C 9 0.00001 1.83162 74. RY*( 9) C 9 0.00001 1.83160 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00006 2.17033 78. RY*( 3) H 10 0.00005 2.15988 79. RY*( 4) H 10 0.00000 2.77216 80. RY*( 1) H 11 0.00050 0.46983 81. RY*( 2) H 11 0.00006 2.17033 82. RY*( 3) H 11 0.00005 2.15988 83. RY*( 4) H 11 0.00000 2.77216 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00006 2.17033 86. RY*( 3) H 12 0.00005 2.15988 87. RY*( 4) H 12 0.00000 2.77216 88. RY*( 1) C 13 0.00304 0.69103 89. RY*( 2) C 13 0.00304 0.69103 90. RY*( 3) C 13 0.00145 0.91455 91. RY*( 4) C 13 0.00027 0.83206 92. RY*( 5) C 13 0.00001 2.16135 93. RY*( 6) C 13 0.00001 2.16125 94. RY*( 7) C 13 0.00001 2.15998 95. RY*( 8) C 13 0.00001 1.83162 96. RY*( 9) C 13 0.00001 1.83160 97. RY*( 10) C 13 0.00000 3.88481 98. RY*( 1) H 14 0.00050 0.46983 99. RY*( 2) H 14 0.00006 2.17033 100. RY*( 3) H 14 0.00005 2.15988 101. RY*( 4) H 14 0.00000 2.77216 102. RY*( 1) H 15 0.00050 0.46983 103. RY*( 2) H 15 0.00006 2.17033 104. RY*( 3) H 15 0.00005 2.15988 105. RY*( 4) H 15 0.00000 2.77216 106. RY*( 1) H 16 0.00050 0.46983 107. RY*( 2) H 16 0.00006 2.17033 108. RY*( 3) H 16 0.00005 2.15988 109. RY*( 4) H 16 0.00000 2.77216 110. RY*( 1) N 17 0.00070 1.71283 111. RY*( 2) N 17 0.00070 1.71283 112. RY*( 3) N 17 0.00062 1.57222 113. RY*( 4) N 17 0.00058 2.12562 114. RY*( 5) N 17 0.00058 2.12562 115. RY*( 6) N 17 0.00058 2.12562 116. RY*( 7) N 17 0.00022 0.78858 117. RY*( 8) N 17 0.00022 0.78858 118. RY*( 9) N 17 0.00022 0.78858 119. RY*( 10) N 17 0.00000 3.84454 120. BD*( 1) C 1 - H 2 0.00459 0.27790 121. BD*( 1) C 1 - H 3 0.00459 0.27790 122. BD*( 1) C 1 - H 4 0.00459 0.27790 123. BD*( 1) C 1 - N 17 0.01804 0.06161 124. BD*( 1) C 5 - H 6 0.00459 0.27790 125. BD*( 1) C 5 - H 7 0.00459 0.27790 126. BD*( 1) C 5 - H 8 0.00459 0.27790 127. BD*( 1) C 5 - N 17 0.01804 0.06161 128. BD*( 1) C 9 - H 10 0.00459 0.27790 129. BD*( 1) C 9 - H 11 0.00459 0.27790 130. BD*( 1) C 9 - H 12 0.00459 0.27790 131. BD*( 1) C 9 - N 17 0.01804 0.06161 132. BD*( 1) C 13 - H 14 0.00459 0.27790 133. BD*( 1) C 13 - H 15 0.00459 0.27790 134. BD*( 1) C 13 - H 16 0.00459 0.27790 135. BD*( 1) C 13 - N 17 0.01804 0.06161 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04320 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0007 -0.0004 33.5608 33.5608 33.5608 Low frequencies --- 215.9246 315.5855 315.5855 Diagonal vibrational polarizability: 1.3862656 1.3862656 1.3862656 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 -- 215.9246 315.5144 315.5144 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0277 0.0606 0.0606 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.02 0.01 2 1 0.00 -0.20 0.20 -0.02 -0.27 0.28 -0.04 0.13 -0.12 3 1 0.20 0.00 -0.20 0.24 -0.01 -0.24 -0.14 0.03 0.13 4 1 -0.20 0.20 0.00 -0.26 0.26 0.03 0.09 -0.10 0.01 5 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 0.09 0.01 0.10 0.27 -0.03 0.26 7 1 0.20 -0.20 0.00 -0.14 0.13 -0.03 -0.24 0.24 -0.01 8 1 0.00 0.20 0.20 -0.04 -0.12 -0.13 0.02 -0.28 -0.27 9 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.02 -0.01 10 1 0.00 -0.20 -0.20 0.04 -0.12 -0.13 -0.02 -0.28 -0.27 11 1 -0.20 0.00 0.20 -0.09 0.01 0.10 -0.26 -0.03 0.26 12 1 0.20 0.20 0.00 0.14 0.14 -0.03 0.24 0.24 -0.01 13 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.02 0.02 0.01 14 1 -0.20 -0.20 0.00 0.27 0.26 0.03 -0.09 -0.10 0.01 15 1 0.00 0.20 -0.20 0.02 -0.27 0.28 0.04 0.13 -0.12 16 1 0.20 0.00 0.20 -0.25 -0.01 -0.24 0.14 0.03 0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 315.5144 363.3551 363.3551 Red. masses -- 1.0333 2.3574 2.3574 Frc consts -- 0.0606 0.1834 0.1834 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.15 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.22 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.22 -0.03 -0.09 0.08 0.26 -0.15 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 10 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 11 1 -0.21 0.03 0.22 0.09 -0.26 -0.08 -0.14 -0.15 0.15 12 1 0.21 0.22 0.03 -0.09 -0.08 -0.26 -0.15 -0.15 0.15 13 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 14 1 0.21 0.21 -0.03 0.09 0.08 -0.26 0.15 0.15 0.15 15 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 16 1 -0.21 0.03 -0.21 -0.09 0.26 -0.08 0.14 0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6008 457.6008 457.6008 Red. masses -- 2.3726 2.3726 2.3726 Frc consts -- 0.2927 0.2927 0.2927 IR Inten -- 0.2626 0.2626 0.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.08 0.01 0.06 -0.07 0.10 -0.01 -0.12 -0.12 2 1 0.29 0.18 0.05 0.12 -0.11 0.20 0.17 -0.03 -0.03 3 1 0.20 0.07 -0.06 -0.07 -0.30 0.00 0.00 -0.19 -0.21 4 1 0.09 -0.04 -0.16 0.19 -0.05 0.25 0.00 -0.20 -0.20 5 6 -0.06 -0.12 -0.04 0.15 0.02 -0.08 0.02 -0.09 0.13 6 1 -0.19 -0.30 0.00 0.09 -0.14 0.02 0.05 -0.14 0.21 7 1 0.08 -0.05 -0.25 0.20 -0.04 -0.08 0.00 -0.20 0.25 8 1 -0.07 -0.20 -0.10 0.28 0.06 -0.18 0.21 0.02 0.04 9 6 0.06 -0.09 -0.08 -0.14 0.03 -0.10 0.02 0.12 -0.09 10 1 0.14 -0.20 -0.11 -0.24 0.06 -0.18 0.22 0.03 0.03 11 1 0.19 -0.23 -0.06 -0.09 -0.11 -0.01 0.01 0.25 -0.20 12 1 -0.07 0.02 -0.31 -0.19 -0.01 -0.11 0.06 0.21 -0.14 13 6 -0.14 0.11 0.04 -0.06 -0.05 0.12 0.05 0.10 0.10 14 1 -0.08 0.03 -0.10 -0.19 -0.01 0.29 0.06 0.21 0.19 15 1 -0.22 0.18 0.06 -0.09 -0.11 0.21 0.27 -0.01 -0.02 16 1 -0.19 0.13 0.01 0.08 -0.27 0.04 0.05 0.20 0.21 17 7 -0.02 0.06 0.14 -0.01 0.14 -0.06 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 736.0258 943.2329 943.2329 Red. masses -- 4.0392 2.6874 2.6874 Frc consts -- 1.2892 1.4087 1.4087 IR Inten -- 0.0000 21.4044 21.4044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.12 0.15 0.13 0.02 -0.03 0.06 2 1 -0.13 -0.15 -0.15 0.13 0.14 0.16 0.01 0.10 -0.07 3 1 -0.15 -0.13 -0.15 0.06 -0.01 0.03 0.23 0.26 0.15 4 1 -0.15 -0.15 -0.13 0.12 0.07 0.06 -0.21 -0.12 -0.25 5 6 0.15 0.15 -0.15 0.01 0.04 -0.09 0.14 0.10 -0.11 6 1 0.15 0.13 -0.15 0.16 0.08 0.00 0.12 0.16 -0.19 7 1 0.15 0.15 -0.13 -0.13 -0.18 0.25 0.08 0.16 -0.10 8 1 0.13 0.15 -0.15 0.23 0.23 -0.12 -0.10 -0.01 0.03 9 6 0.15 -0.15 0.15 0.05 -0.12 0.06 -0.14 0.09 -0.09 10 1 0.13 -0.15 0.15 0.20 -0.11 0.22 0.14 -0.05 0.07 11 1 0.15 -0.13 0.15 -0.11 0.21 -0.13 -0.12 0.17 -0.20 12 1 0.15 -0.15 0.13 0.18 -0.04 0.12 -0.07 0.18 -0.12 13 6 -0.15 0.15 0.15 -0.06 -0.01 -0.02 -0.01 -0.04 0.04 14 1 -0.15 0.15 0.13 -0.06 0.20 0.19 0.21 -0.11 -0.24 15 1 -0.13 0.15 0.15 0.29 -0.21 -0.19 0.03 0.06 -0.11 16 1 -0.15 0.13 0.15 -0.01 0.12 0.17 -0.23 0.28 0.16 17 7 0.00 0.00 0.00 -0.18 -0.09 -0.13 -0.02 -0.18 0.15 13 14 15 T2 T1 T1 Frequencies -- 943.2329 1080.2018 1080.2018 Red. masses -- 2.6874 1.1939 1.1939 Frc consts -- 1.4087 0.8208 0.8208 IR Inten -- 21.4044 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 0.05 -0.05 0.00 -0.04 0.00 0.05 2 1 0.27 0.18 0.17 -0.23 -0.12 -0.22 0.22 0.21 0.10 3 1 -0.05 -0.15 -0.19 0.11 0.23 0.22 0.11 0.01 -0.10 4 1 -0.06 -0.20 -0.17 -0.11 0.11 0.01 -0.11 -0.21 -0.23 5 6 0.03 0.10 -0.03 -0.04 0.05 0.00 -0.05 0.00 -0.05 6 1 -0.15 -0.25 0.16 -0.11 -0.23 0.21 0.11 -0.01 0.11 7 1 0.19 0.05 -0.14 0.11 -0.10 -0.01 -0.11 -0.22 0.23 8 1 0.18 0.08 -0.21 0.22 0.10 -0.21 0.23 0.22 -0.12 9 6 0.02 -0.03 0.10 0.04 0.05 0.00 0.05 0.00 -0.05 10 1 0.18 -0.21 0.08 -0.22 0.10 -0.21 -0.23 0.22 -0.12 11 1 0.19 -0.14 0.04 0.11 -0.23 0.21 -0.11 -0.01 0.11 12 1 -0.15 0.17 -0.26 -0.11 -0.10 -0.01 0.11 -0.22 0.23 13 6 0.13 -0.14 -0.14 -0.05 -0.05 0.00 0.04 0.00 0.05 14 1 0.10 -0.09 -0.06 0.11 0.11 0.01 0.11 -0.21 -0.23 15 1 0.09 -0.12 -0.12 0.23 -0.12 -0.22 -0.22 0.21 0.10 16 1 0.09 -0.04 -0.08 -0.11 0.23 0.22 -0.11 0.01 -0.10 17 7 -0.15 0.12 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2018 1187.6965 1187.6965 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8208 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.05 0.07 -0.03 -0.03 0.00 0.06 -0.06 2 1 0.00 -0.11 0.11 -0.25 -0.19 -0.20 0.00 -0.11 0.11 3 1 -0.22 -0.23 -0.11 0.00 0.12 0.20 -0.23 -0.21 -0.11 4 1 0.22 0.11 0.23 0.00 0.19 0.12 0.23 0.11 0.21 5 6 0.00 0.05 0.05 -0.07 0.03 -0.03 0.00 -0.06 -0.06 6 1 -0.22 -0.23 0.11 0.00 -0.12 0.20 0.23 0.21 -0.11 7 1 0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 -0.11 0.21 8 1 0.00 -0.11 -0.11 0.25 0.19 -0.20 0.00 0.11 0.11 9 6 0.00 -0.05 -0.05 -0.07 -0.03 0.03 0.00 0.06 0.06 10 1 0.00 0.11 0.11 0.25 -0.19 0.20 0.00 -0.11 -0.11 11 1 -0.22 0.23 -0.11 0.00 0.12 -0.20 0.23 -0.21 0.11 12 1 0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 0.11 -0.21 13 6 0.00 -0.05 0.05 0.07 0.03 0.03 0.00 -0.06 0.06 14 1 0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 -0.11 -0.21 15 1 0.00 0.11 -0.11 -0.25 0.19 0.20 0.00 0.11 -0.11 16 1 -0.22 0.23 0.11 0.00 -0.12 -0.20 -0.23 0.21 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.7469 1305.7469 1305.7469 Red. masses -- 2.0713 2.0713 2.0713 Frc consts -- 2.0807 2.0807 2.0807 IR Inten -- 1.0697 1.0697 1.0697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.07 0.09 -0.04 -0.05 0.04 0.04 0.04 2 1 -0.01 0.20 -0.21 -0.23 -0.21 -0.20 -0.06 -0.01 -0.02 3 1 0.28 0.21 0.09 -0.08 0.11 0.28 -0.01 -0.05 0.00 4 1 -0.28 -0.07 -0.20 -0.06 0.28 0.13 -0.02 -0.01 -0.06 5 6 0.02 -0.06 0.06 0.08 -0.05 -0.04 0.06 0.05 0.07 6 1 -0.02 0.13 -0.18 0.11 0.17 -0.22 -0.27 -0.12 -0.07 7 1 -0.04 0.17 -0.11 -0.22 0.13 0.08 0.19 0.20 -0.20 8 1 -0.09 -0.10 0.12 -0.18 -0.02 0.26 -0.14 -0.27 -0.06 9 6 -0.02 -0.06 0.06 0.08 -0.03 -0.06 0.06 0.07 0.06 10 1 0.09 -0.10 0.12 -0.19 0.27 -0.02 -0.13 -0.06 -0.27 11 1 0.02 0.12 -0.17 -0.22 0.07 0.14 0.19 -0.20 0.19 12 1 0.04 0.17 -0.11 0.11 -0.23 0.18 -0.26 -0.06 -0.13 13 6 0.00 -0.08 0.07 0.07 -0.02 -0.03 0.07 0.05 0.06 14 1 0.28 -0.07 -0.20 -0.04 -0.07 0.03 -0.06 -0.27 -0.14 15 1 0.00 0.20 -0.21 -0.13 0.07 0.08 -0.21 0.20 0.19 16 1 -0.28 0.21 0.08 -0.03 0.01 -0.08 -0.07 -0.13 -0.27 17 7 0.00 0.16 -0.15 -0.18 0.09 0.10 -0.13 -0.12 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.6994 1455.6994 1455.6994 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4263 1.4263 1.4263 IR Inten -- 5.9201 5.9201 5.9201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 0.04 0.04 0.02 0.03 0.03 2 1 -0.01 0.02 -0.02 -0.35 -0.17 -0.17 -0.22 -0.10 -0.10 3 1 0.01 0.00 0.00 -0.17 -0.34 -0.15 -0.10 -0.23 -0.13 4 1 -0.02 0.00 -0.02 -0.17 -0.15 -0.34 -0.10 -0.13 -0.23 5 6 0.04 0.04 -0.04 0.00 0.00 0.00 0.02 0.03 -0.03 6 1 -0.17 -0.33 0.15 0.02 0.01 0.00 -0.10 -0.24 0.13 7 1 -0.17 -0.15 0.33 -0.02 0.00 0.01 -0.10 -0.13 0.24 8 1 -0.34 -0.17 0.17 0.00 0.02 0.02 -0.23 -0.10 0.10 9 6 -0.04 0.04 -0.04 0.00 -0.01 0.00 0.02 -0.03 0.03 10 1 0.34 -0.16 0.17 -0.02 0.03 0.01 -0.23 0.10 -0.10 11 1 0.17 -0.33 0.15 -0.03 0.03 -0.01 -0.10 0.24 -0.13 12 1 0.17 -0.15 0.33 0.01 0.01 0.00 -0.10 0.13 -0.24 13 6 0.00 0.00 0.01 -0.04 0.04 0.04 0.03 -0.03 -0.03 14 1 0.02 0.00 -0.02 0.16 -0.14 -0.32 -0.11 0.14 0.25 15 1 0.01 0.02 -0.02 0.34 -0.16 -0.16 -0.24 0.11 0.11 16 1 -0.02 0.00 0.00 0.16 -0.33 -0.14 -0.11 0.25 0.14 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7148 1489.7148 1489.7148 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 6 0.00 0.02 -0.02 0.02 -0.02 0.00 -0.02 0.00 0.02 2 1 0.00 -0.25 0.25 0.14 0.19 -0.07 -0.15 0.07 -0.19 3 1 -0.07 0.14 0.18 -0.18 -0.14 0.06 0.26 0.00 -0.26 4 1 0.07 -0.19 -0.14 -0.25 0.25 0.00 0.19 -0.07 0.14 5 6 0.00 0.02 0.02 -0.02 0.02 0.00 -0.02 0.00 -0.02 6 1 -0.06 0.14 -0.18 0.19 0.14 0.07 0.25 0.00 0.25 7 1 0.07 -0.19 0.14 0.26 -0.25 0.00 0.18 -0.06 -0.14 8 1 0.00 -0.25 -0.25 -0.15 -0.18 -0.06 -0.14 0.07 0.19 9 6 0.00 -0.02 -0.02 0.02 0.02 0.00 0.02 0.00 -0.02 10 1 0.00 0.25 0.26 0.15 -0.19 -0.07 0.14 0.07 0.19 11 1 -0.07 -0.14 0.19 -0.19 0.14 0.07 -0.25 0.00 0.25 12 1 0.06 0.18 -0.14 -0.26 -0.26 0.00 -0.18 -0.06 -0.14 13 6 0.00 -0.02 0.02 -0.02 -0.02 0.00 0.02 0.00 0.02 14 1 0.07 0.19 0.14 0.25 0.25 0.00 -0.19 -0.07 0.14 15 1 0.00 0.26 -0.26 -0.14 0.19 -0.07 0.15 0.06 -0.18 16 1 -0.07 -0.14 -0.19 0.18 -0.14 0.06 -0.26 0.00 -0.25 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.0644 1504.0644 1509.1948 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3784 1.3784 1.5762 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.01 0.01 0.04 0.04 0.04 2 1 0.00 -0.25 0.25 -0.17 -0.07 -0.08 -0.24 -0.11 -0.11 3 1 -0.06 0.15 0.19 0.26 0.08 -0.18 -0.11 -0.24 -0.11 4 1 0.06 -0.19 -0.15 0.25 -0.18 0.09 -0.11 -0.11 -0.24 5 6 0.00 -0.02 -0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 6 1 0.06 -0.15 0.19 -0.26 -0.08 -0.18 0.11 0.24 -0.11 7 1 -0.06 0.19 -0.15 -0.25 0.18 0.09 0.11 0.11 -0.24 8 1 0.00 0.25 0.25 0.17 0.07 -0.08 0.24 0.11 -0.11 9 6 0.00 0.02 0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 10 1 0.00 -0.25 -0.25 0.17 -0.07 0.08 0.24 -0.11 0.11 11 1 0.06 0.15 -0.19 -0.26 0.08 0.18 0.11 -0.24 0.11 12 1 -0.06 -0.19 0.15 -0.25 -0.18 -0.09 0.11 -0.11 0.24 13 6 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 14 1 0.06 0.19 0.15 0.25 0.18 -0.09 -0.11 0.11 0.24 15 1 0.00 0.25 -0.25 -0.17 0.07 0.08 -0.24 0.11 0.11 16 1 -0.06 -0.15 -0.19 0.26 -0.08 0.18 -0.11 0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.5653 1534.5653 1534.5653 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1982 53.1982 53.1982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 2 1 -0.23 -0.10 -0.11 0.00 0.30 -0.29 0.01 0.01 0.01 3 1 0.31 0.11 -0.20 0.05 -0.20 -0.24 0.00 0.00 0.01 4 1 0.31 -0.20 0.12 -0.06 0.24 0.20 0.00 0.01 0.00 5 6 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.18 0.19 0.00 -0.17 -0.06 -0.12 0.19 -0.11 0.29 7 1 0.24 -0.27 0.03 -0.18 0.12 0.06 0.10 0.11 -0.22 8 1 -0.15 -0.23 -0.10 0.14 0.07 -0.06 -0.10 0.20 0.29 9 6 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.01 10 1 -0.15 -0.09 -0.24 -0.13 0.07 -0.06 -0.10 0.29 0.20 11 1 0.24 0.03 -0.27 0.17 -0.06 -0.12 0.10 -0.22 0.11 12 1 0.18 0.00 0.19 0.17 0.12 0.06 0.19 0.29 -0.11 13 6 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.01 -0.01 14 1 0.11 0.07 -0.04 0.05 0.24 0.20 0.29 0.19 -0.11 15 1 -0.08 0.04 0.03 0.00 0.29 -0.29 -0.22 0.10 0.10 16 1 0.11 -0.05 0.06 -0.05 -0.20 -0.24 0.29 -0.11 0.19 17 7 -0.04 0.02 0.02 0.00 -0.04 0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3088.7968 3088.7968 3088.7968 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7900 5.7900 5.7900 IR Inten -- 1.0726 1.0726 1.0726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.02 0.02 0.01 0.01 0.01 2 1 -0.06 0.06 0.06 0.24 -0.22 -0.22 0.17 -0.16 -0.16 3 1 0.06 -0.07 0.06 -0.22 0.24 -0.22 -0.16 0.17 -0.16 4 1 0.06 0.06 -0.06 -0.23 -0.23 0.24 -0.16 -0.16 0.17 5 6 -0.02 -0.02 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 6 1 0.22 -0.24 -0.22 0.06 -0.06 -0.06 -0.16 0.17 0.16 7 1 0.22 0.22 0.24 0.06 0.06 0.07 -0.16 -0.16 -0.17 8 1 -0.23 0.22 -0.22 -0.06 0.06 -0.06 0.18 -0.17 0.17 9 6 0.02 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 10 1 0.23 0.22 -0.22 0.06 0.06 -0.06 0.18 0.17 -0.17 11 1 -0.22 -0.24 -0.22 -0.06 -0.06 -0.06 -0.16 -0.17 -0.16 12 1 -0.22 0.22 0.24 -0.06 0.06 0.07 -0.16 0.16 0.17 13 6 0.00 0.00 -0.01 -0.02 0.02 0.02 0.01 -0.01 -0.01 14 1 -0.06 0.06 -0.06 0.22 -0.22 0.24 -0.16 0.16 -0.17 15 1 0.06 0.06 0.06 -0.23 -0.22 -0.22 0.18 0.17 0.17 16 1 -0.06 -0.07 0.06 0.22 0.24 -0.22 -0.16 -0.17 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.9823 3190.8617 3190.8617 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8291 6.6513 6.6513 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.04 -0.03 0.00 2 1 0.17 -0.16 -0.16 -0.01 0.00 0.01 -0.22 0.21 0.21 3 1 -0.16 0.17 -0.16 -0.21 0.21 -0.20 -0.19 0.20 -0.20 4 1 -0.16 -0.16 0.17 0.20 0.20 -0.21 -0.01 -0.02 0.01 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.03 0.03 0.00 6 1 0.16 -0.17 -0.16 -0.20 0.20 0.19 0.20 -0.21 -0.21 7 1 0.16 0.16 0.17 0.20 0.20 0.21 -0.02 -0.01 -0.01 8 1 -0.17 0.16 -0.16 0.00 -0.01 0.00 0.20 -0.19 0.19 9 6 -0.01 0.01 -0.01 0.00 0.03 0.03 0.03 0.03 0.00 10 1 -0.17 -0.16 0.16 0.00 0.00 0.01 -0.20 -0.19 0.19 11 1 0.16 0.17 0.16 -0.21 -0.21 -0.20 -0.19 -0.20 -0.20 12 1 0.16 -0.16 -0.17 0.20 -0.20 -0.21 0.01 0.00 -0.01 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.04 -0.03 0.00 14 1 -0.16 0.16 -0.17 0.20 -0.20 0.21 0.00 -0.01 0.01 15 1 0.17 0.16 0.16 0.01 0.01 0.00 0.22 0.21 0.21 16 1 -0.16 -0.17 0.16 -0.20 -0.20 0.19 0.20 0.21 -0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.8617 3191.6960 3191.6961 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6513 6.6622 6.6622 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 -0.20 0.19 0.19 0.00 -0.01 0.01 0.24 -0.23 -0.23 3 1 0.01 -0.01 0.00 -0.20 0.21 -0.20 0.11 -0.12 0.12 4 1 -0.20 -0.20 0.21 0.20 0.20 -0.21 0.11 0.12 -0.12 5 6 0.04 0.00 0.03 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 0.00 0.01 0.01 0.20 -0.21 -0.20 -0.11 0.12 0.12 7 1 -0.20 -0.20 -0.21 -0.20 -0.20 -0.21 -0.11 -0.12 -0.12 8 1 -0.22 0.21 -0.21 0.00 0.01 0.01 -0.24 0.23 -0.23 9 6 -0.04 0.00 0.03 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 0.22 0.21 -0.21 0.00 -0.01 -0.01 -0.24 -0.23 0.23 11 1 0.00 0.01 0.02 0.20 0.21 0.20 -0.11 -0.12 -0.12 12 1 0.20 -0.20 -0.21 -0.20 0.20 0.21 -0.11 0.12 0.12 13 6 -0.03 0.00 -0.03 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 0.20 -0.20 0.21 0.20 -0.20 0.21 0.11 -0.12 0.12 15 1 0.20 0.19 0.19 0.00 0.01 -0.01 0.24 0.23 0.23 16 1 -0.01 -0.01 0.00 -0.20 -0.21 0.20 0.11 0.12 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.8374 3195.8374 3195.8374 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6720 6.6720 6.6720 IR Inten -- 0.7791 0.7791 0.7791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.02 0.03 -0.04 -0.02 0.03 -0.01 2 1 0.23 -0.22 -0.22 -0.11 0.11 0.10 0.15 -0.14 -0.15 3 1 0.14 -0.15 0.14 0.17 -0.17 0.16 0.18 -0.20 0.19 4 1 0.08 0.09 -0.09 -0.26 -0.26 0.28 -0.06 -0.05 0.06 5 6 -0.04 0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.04 0.03 6 1 0.11 -0.12 -0.12 -0.07 0.07 0.06 0.25 -0.26 -0.25 7 1 0.13 0.14 0.14 0.17 0.17 0.18 -0.18 -0.17 -0.19 8 1 0.26 -0.24 0.24 0.12 -0.12 0.12 0.08 -0.07 0.08 9 6 -0.04 -0.02 0.02 0.03 -0.01 -0.03 0.01 0.04 0.03 10 1 0.22 0.21 -0.21 -0.18 -0.17 0.17 -0.09 -0.08 0.09 11 1 0.12 0.12 0.12 0.04 0.04 0.03 -0.25 -0.27 -0.25 12 1 0.09 -0.10 -0.10 -0.20 0.20 0.21 0.18 -0.17 -0.18 13 6 -0.04 -0.02 -0.02 -0.01 0.03 -0.04 0.02 0.03 -0.01 14 1 0.14 -0.15 0.15 0.24 -0.23 0.25 0.05 -0.05 0.05 15 1 0.25 0.23 0.23 0.06 0.06 0.05 -0.16 -0.15 -0.15 16 1 0.09 0.10 -0.10 -0.19 -0.20 0.18 -0.19 -0.20 0.19 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.80828 390.80828 390.80828 X -0.10171 0.00000 0.99481 Y 0.99481 0.00000 0.10171 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22163 0.22163 0.22163 Rotational constants (GHZ): 4.61797 4.61797 4.61797 Zero-point vibrational energy 431995.9 (Joules/Mol) 103.24949 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.67 453.95 453.95 453.95 522.79 (Kelvin) 522.79 658.38 658.38 658.38 1058.98 1357.10 1357.10 1357.10 1554.17 1554.17 1554.17 1708.83 1708.83 1878.68 1878.68 1878.68 2094.42 2094.42 2094.42 2143.36 2143.36 2143.36 2164.01 2164.01 2171.39 2207.89 2207.89 2207.89 4444.08 4444.08 4444.08 4454.42 4590.93 4590.93 4590.93 4592.13 4592.13 4598.09 4598.09 4598.09 Zero-point correction= 0.164539 (Hartree/Particle) Thermal correction to Energy= 0.171022 Thermal correction to Enthalpy= 0.171966 Thermal correction to Gibbs Free Energy= 0.138165 Sum of electronic and zero-point Energies= -214.016788 Sum of electronic and thermal Energies= -214.010304 Sum of electronic and thermal Enthalpies= -214.009360 Sum of electronic and thermal Free Energies= -214.043161 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.318 24.600 71.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.540 18.639 11.661 Vibration 1 0.645 1.817 1.993 Vibration 2 0.703 1.644 1.333 Vibration 3 0.703 1.644 1.333 Vibration 4 0.703 1.644 1.333 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 0.280866D-63 -63.551501 -146.332739 Total V=0 0.135148D+13 12.130809 27.932219 Vib (Bot) 0.153721D-74 -74.813268 -172.263915 Vib (Bot) 1 0.917630D+00 -0.037332 -0.085961 Vib (Bot) 2 0.597386D+00 -0.223745 -0.515192 Vib (Bot) 3 0.597386D+00 -0.223745 -0.515192 Vib (Bot) 4 0.597386D+00 -0.223745 -0.515192 Vib (Bot) 5 0.503309D+00 -0.298165 -0.686551 Vib (Bot) 6 0.503309D+00 -0.298165 -0.686551 Vib (Bot) 7 0.372432D+00 -0.428953 -0.987701 Vib (Bot) 8 0.372432D+00 -0.428953 -0.987701 Vib (Bot) 9 0.372432D+00 -0.428953 -0.987701 Vib (V=0) 0.739677D+01 0.869042 2.001043 Vib (V=0) 1 0.154501D+01 0.188931 0.435030 Vib (V=0) 2 0.127902D+01 0.106877 0.246093 Vib (V=0) 3 0.127902D+01 0.106877 0.246093 Vib (V=0) 4 0.127902D+01 0.106877 0.246093 Vib (V=0) 5 0.120945D+01 0.082588 0.190166 Vib (V=0) 6 0.120945D+01 0.082588 0.190166 Vib (V=0) 7 0.112346D+01 0.050559 0.116415 Vib (V=0) 8 0.112346D+01 0.050559 0.116415 Vib (V=0) 9 0.112346D+01 0.050559 0.116415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728804D+04 3.862611 8.893990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055922 -0.000055922 -0.000055922 2 1 0.000076535 0.000032083 0.000032083 3 1 0.000032083 0.000076535 0.000032083 4 1 0.000032083 0.000032083 0.000076535 5 6 0.000055922 0.000055922 -0.000055922 6 1 -0.000032083 -0.000076535 0.000032083 7 1 -0.000032083 -0.000032083 0.000076535 8 1 -0.000076535 -0.000032083 0.000032083 9 6 0.000055922 -0.000055922 0.000055922 10 1 -0.000076535 0.000032083 -0.000032083 11 1 -0.000032083 0.000076535 -0.000032083 12 1 -0.000032083 0.000032083 -0.000076535 13 6 -0.000055922 0.000055922 0.000055922 14 1 0.000032083 -0.000032083 -0.000076535 15 1 0.000076535 -0.000032083 -0.000032083 16 1 0.000032083 -0.000076535 -0.000032083 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076535 RMS 0.000050975 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 --- 0.00178 0.00399 0.00399 0.00399 0.01090 Eigenvalues --- 0.01090 0.01728 0.01728 0.01728 0.05315 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10847 0.10847 Eigenvalues --- 0.10847 0.11250 0.11250 0.11250 0.13278 Eigenvalues --- 0.13278 0.19528 0.19528 0.19528 0.23894 Eigenvalues --- 0.42333 0.42333 0.42333 0.61516 0.66972 Eigenvalues --- 0.66972 0.66972 0.77974 0.77974 0.77974 Eigenvalues --- 0.90698 0.90698 0.90698 0.94177 0.94177 Angle between quadratic step and forces= 38.66 degrees. ClnCor: largest displacement from symmetrization is 5.19D-12 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64678 -0.00006 0.00000 0.00013 0.00013 1.64691 Y1 1.64678 -0.00006 0.00000 0.00013 0.00013 1.64691 Z1 1.64678 -0.00006 0.00000 0.00013 0.00013 1.64691 X2 0.44015 0.00008 0.00000 0.00101 0.00101 0.44116 Y2 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 Z2 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 X3 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 Y3 0.44015 0.00008 0.00000 0.00101 0.00101 0.44116 Z3 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 X4 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 Y4 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 Z4 0.44015 0.00008 0.00000 0.00101 0.00101 0.44116 X5 -1.64678 0.00006 0.00000 -0.00013 -0.00013 -1.64691 Y5 -1.64678 0.00006 0.00000 -0.00013 -0.00013 -1.64691 Z5 1.64678 -0.00006 0.00000 0.00013 0.00013 1.64691 X6 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 Y6 -0.44015 -0.00008 0.00000 -0.00101 -0.00101 -0.44116 Z6 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 X7 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 Y7 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 Z7 0.44015 0.00008 0.00000 0.00101 0.00101 0.44116 X8 -0.44015 -0.00008 0.00000 -0.00101 -0.00101 -0.44116 Y8 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 Z8 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 X9 -1.64678 0.00006 0.00000 -0.00013 -0.00013 -1.64691 Y9 1.64678 -0.00006 0.00000 0.00013 0.00013 1.64691 Z9 -1.64678 0.00006 0.00000 -0.00013 -0.00013 -1.64691 X10 -0.44015 -0.00008 0.00000 -0.00101 -0.00101 -0.44116 Y10 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 Z10 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 X11 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 Y11 0.44015 0.00008 0.00000 0.00101 0.00101 0.44116 Z11 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 X12 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 Y12 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 Z12 -0.44015 -0.00008 0.00000 -0.00101 -0.00101 -0.44116 X13 1.64678 -0.00006 0.00000 0.00013 0.00013 1.64691 Y13 -1.64678 0.00006 0.00000 -0.00013 -0.00013 -1.64691 Z13 -1.64678 0.00006 0.00000 -0.00013 -0.00013 -1.64691 X14 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 Y14 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 Z14 -0.44015 -0.00008 0.00000 -0.00101 -0.00101 -0.44116 X15 0.44015 0.00008 0.00000 0.00101 0.00101 0.44116 Y15 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 Z15 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 X16 2.82738 0.00003 0.00000 0.00058 0.00058 2.82796 Y16 -0.44015 -0.00008 0.00000 -0.00101 -0.00101 -0.44116 Z16 -2.82738 -0.00003 0.00000 -0.00058 -0.00058 -2.82796 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-6.448664D-07 Optimization completed. -- Stationary point found. 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8,0.01624339,-0.01280933,-0.01514529,0.01280933,-0.01624339,-0.0151452 9,0.,0.,0.52153691||0.00005592,0.00005592,0.00005592,-0.00007653,-0.00 003208,-0.00003208,-0.00003208,-0.00007653,-0.00003208,-0.00003208,-0. 00003208,-0.00007653,-0.00005592,-0.00005592,0.00005592,0.00003208,0.0 0007653,-0.00003208,0.00003208,0.00003208,-0.00007653,0.00007653,0.000 03208,-0.00003208,-0.00005592,0.00005592,-0.00005592,0.00007653,-0.000 03208,0.00003208,0.00003208,-0.00007653,0.00003208,0.00003208,-0.00003 208,0.00007653,0.00005592,-0.00005592,-0.00005592,-0.00003208,0.000032 08,0.00007653,-0.00007653,0.00003208,0.00003208,-0.00003208,0.00007653 ,0.00003208,0.,0.,0.|||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 12:49:43 2019.