Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\2ndyearcomplabsummer\MaxS_Ncation_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ [N(CH3)4]+ freq analysis ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.00002 0. 0. C -0.01515 1.46024 -0.38157 H 0.60483 2.0156 0.32263 H 0.38115 1.56526 -1.39182 H -1.04205 1.82451 -0.34325 C 1.41672 -0.51829 -0.04955 H 2.02618 0.0525 0.65148 H 1.41678 -1.57269 0.22778 H 1.80127 -0.39837 -1.06268 C -0.85578 -0.78158 -0.9669 H -0.83793 -1.83409 -0.68303 H -1.87617 -0.40003 -0.92323 H -0.45378 -0.65902 -1.97292 C -0.5458 -0.16038 1.39802 H -1.56842 0.21682 1.42315 H -0.53088 -1.21767 1.66372 H 0.07891 0.4072 2.08815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000016 -0.000004 0.000004 2 6 0 -0.015149 1.460241 -0.381569 3 1 0 0.604829 2.015596 0.322626 4 1 0 0.381147 1.565264 -1.391816 5 1 0 -1.042049 1.824510 -0.343252 6 6 0 1.416721 -0.518286 -0.049554 7 1 0 2.026178 0.052497 0.651480 8 1 0 1.416781 -1.572689 0.227778 9 1 0 1.801270 -0.398370 -1.062678 10 6 0 -0.855775 -0.781575 -0.966903 11 1 0 -0.837928 -1.834088 -0.683033 12 1 0 -1.876165 -0.400029 -0.923226 13 1 0 -0.453781 -0.659024 -1.972918 14 6 0 -0.545797 -0.160378 1.398024 15 1 0 -1.568424 0.216821 1.423147 16 1 0 -0.530881 -1.217670 1.663723 17 1 0 0.078908 0.407200 2.088152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509352 0.000000 3 H 2.128973 1.090267 0.000000 4 H 2.128964 1.090266 1.786657 0.000000 5 H 2.128985 1.090268 1.786649 1.786668 0.000000 6 C 1.509346 2.464763 2.686679 2.686124 3.408886 7 H 2.128969 2.686252 2.445840 3.028143 3.680155 8 H 2.128953 3.408870 3.680224 3.679996 4.232361 9 H 2.128968 2.686582 3.029483 2.445596 3.680113 10 C 1.509351 2.464753 3.408873 2.686667 2.686134 11 H 2.128980 3.408878 4.232371 3.680232 3.680008 12 H 2.128950 2.686518 3.680044 3.029424 2.445546 13 H 2.129005 2.686275 3.680186 2.445862 3.028170 14 C 1.509335 2.464740 2.686128 3.408852 2.686650 15 H 2.128932 2.686216 3.028162 3.680101 2.445792 16 H 2.128972 3.408872 3.679998 4.232356 3.680231 17 H 2.128944 2.686497 2.445529 3.680032 3.029363 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 H 1.090265 1.786650 0.000000 9 H 1.090265 1.786674 1.786654 0.000000 10 C 2.464769 3.408884 2.686566 2.686244 0.000000 11 H 2.686275 3.680113 2.445735 3.028330 1.090268 12 H 3.408869 4.232347 3.680141 3.680079 1.090266 13 H 2.686618 3.680207 3.029331 2.445758 1.090268 14 C 2.464763 2.686578 2.686226 3.408873 2.464721 15 H 3.408859 3.680168 3.680041 4.232331 2.686448 16 H 2.686561 3.029276 2.445683 3.680142 2.686248 17 H 2.686272 2.445752 3.028342 3.680109 3.408838 11 12 13 14 15 11 H 0.000000 12 H 1.786660 0.000000 13 H 1.786658 1.786647 0.000000 14 C 2.686530 2.686171 3.408866 0.000000 15 H 3.029166 2.445542 3.680053 1.090264 0.000000 16 H 2.445713 3.028305 3.680107 1.090268 1.786655 17 H 3.680139 3.679990 4.232361 1.090265 1.786667 16 17 16 H 0.000000 17 H 1.786669 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000016 0.000004 0.000004 2 6 0 0.021995 -1.458618 -0.387398 3 1 0 -0.592445 -2.020207 0.316707 4 1 0 -0.377181 -1.561877 -1.396693 5 1 0 1.051039 -1.817278 -0.354034 6 6 0 -1.419757 0.510535 -0.042659 7 1 0 -2.023600 -0.066411 0.658188 8 1 0 -1.424754 1.563820 0.238845 9 1 0 -1.807112 0.392460 -1.054930 10 6 0 0.848064 0.790160 -0.966719 11 1 0 0.825313 1.841430 -0.678624 12 1 0 1.870714 0.414165 -0.928041 13 1 0 0.443303 0.669325 -1.971832 14 6 0 0.549698 0.157922 1.396775 15 1 0 1.574497 -0.213640 1.416909 16 1 0 0.529789 1.214058 1.666708 17 1 0 -0.069449 -0.415861 2.086781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177547 4.6177128 4.6176527 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0921492134 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181271540 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 2.01D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.68D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.36D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.60D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.26D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.40D-13 1.26D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.88D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01166 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29684 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54823 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67851 0.67852 0.67962 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73116 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27496 1.27498 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58823 1.61885 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63897 1.63898 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82221 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86850 1.90600 1.91309 Alpha virt. eigenvalues -- 1.91309 1.91309 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21811 2.21811 2.21812 Alpha virt. eigenvalues -- 2.40709 2.40709 2.44135 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47235 2.47833 2.47833 2.47834 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71253 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75265 2.95954 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20506 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23309 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33175 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 -0.00001 -0.00001 0.00050 3 2PX 0.00000 0.00000 -0.00001 0.00001 0.00000 4 2PY 0.00000 -0.00002 0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 0.00002 0.00000 6 3S 0.00362 0.00000 -0.00002 -0.00002 0.00109 7 3PX 0.00000 -0.00018 -0.00053 0.00038 0.00000 8 3PY 0.00000 -0.00065 0.00021 -0.00001 0.00001 9 3PZ 0.00000 0.00011 0.00037 0.00056 0.00002 10 4XX -0.00835 0.00012 -0.00022 0.00017 -0.00025 11 4YY -0.00835 -0.00023 0.00020 0.00012 -0.00024 12 4ZZ -0.00835 0.00011 0.00003 -0.00028 -0.00025 13 4XY 0.00000 0.00009 0.00019 -0.00007 0.00000 14 4XZ 0.00000 -0.00011 -0.00015 -0.00018 -0.00001 15 4YZ 0.00000 -0.00021 -0.00005 -0.00006 0.00000 16 2 C 1S 0.00000 0.75224 -0.39645 -0.17511 0.48200 17 2S -0.00003 0.03808 -0.02006 -0.00885 0.02361 18 2PX 0.00000 0.00003 0.00012 -0.00009 0.00000 19 2PY 0.00026 0.00068 -0.00033 -0.00012 0.00035 20 2PZ 0.00007 0.00012 -0.00016 -0.00016 0.00009 21 3S -0.00017 -0.01310 0.00685 0.00299 -0.00527 22 3PX 0.00000 -0.00041 -0.00123 0.00089 -0.00001 23 3PY -0.00006 -0.00155 0.00051 -0.00001 0.00032 24 3PZ -0.00002 0.00025 0.00086 0.00130 0.00012 25 4XX 0.00001 -0.00659 0.00350 0.00150 -0.00445 26 4YY 0.00025 -0.00677 0.00353 0.00153 -0.00443 27 4ZZ 0.00003 -0.00659 0.00349 0.00162 -0.00444 28 4XY 0.00000 -0.00004 -0.00010 0.00006 0.00000 29 4XZ 0.00000 0.00001 0.00000 0.00004 0.00000 30 4YZ 0.00007 0.00000 0.00008 0.00009 0.00001 31 3 H 1S -0.00002 -0.00006 -0.00014 -0.00005 -0.00015 32 2S -0.00004 0.00155 -0.00170 -0.00070 0.00102 33 3PX -0.00001 -0.00009 0.00008 -0.00006 -0.00003 34 3PY -0.00005 -0.00002 -0.00002 0.00001 -0.00005 35 3PZ 0.00000 0.00012 -0.00005 -0.00009 0.00003 36 4 H 1S -0.00002 0.00006 0.00001 0.00016 -0.00015 37 2S -0.00004 0.00217 -0.00094 0.00034 0.00105 38 3PX -0.00001 -0.00002 0.00012 -0.00001 -0.00002 39 3PY -0.00005 0.00007 -0.00002 0.00001 -0.00002 40 3PZ -0.00003 -0.00014 0.00003 0.00004 -0.00006 41 5 H 1S -0.00002 0.00005 0.00011 -0.00011 -0.00015 42 2S -0.00004 0.00214 -0.00044 -0.00099 0.00104 43 3PX 0.00002 0.00015 -0.00007 -0.00003 0.00006 44 3PY -0.00005 0.00004 0.00002 0.00000 -0.00003 45 3PZ -0.00001 -0.00002 -0.00006 -0.00008 0.00000 46 6 C 1S 0.00000 -0.06559 0.70070 -0.49048 0.50017 47 2S -0.00003 -0.00332 0.03549 -0.02482 0.02453 48 2PX 0.00025 -0.00001 0.00061 -0.00043 0.00035 49 2PY -0.00009 0.00016 -0.00022 0.00012 -0.00013 50 2PZ 0.00001 -0.00003 -0.00007 -0.00014 0.00001 51 3S -0.00017 0.00116 -0.01228 0.00849 -0.00559 52 3PX -0.00006 -0.00041 -0.00129 0.00092 0.00029 53 3PY 0.00002 -0.00150 0.00051 -0.00003 -0.00009 54 3PZ 0.00000 0.00026 0.00085 0.00130 0.00005 55 4XX 0.00024 0.00052 -0.00628 0.00440 -0.00460 56 4YY 0.00004 0.00066 -0.00617 0.00428 -0.00461 57 4ZZ 0.00001 0.00055 -0.00612 0.00434 -0.00461 58 4XY -0.00010 -0.00010 0.00006 -0.00003 0.00000 59 4XZ 0.00001 0.00003 0.00007 0.00011 0.00000 60 4YZ 0.00000 0.00003 -0.00001 -0.00002 0.00000 61 7 H 1S -0.00002 -0.00014 -0.00004 -0.00008 -0.00015 62 2S -0.00004 -0.00085 0.00152 -0.00162 0.00108 63 3PX -0.00005 -0.00001 -0.00003 -0.00002 -0.00005 64 3PY 0.00001 0.00006 -0.00013 0.00003 -0.00003 65 3PZ 0.00001 0.00003 0.00007 -0.00012 0.00004 66 8 H 1S -0.00002 0.00014 -0.00001 -0.00007 -0.00015 67 2S -0.00004 0.00057 0.00168 -0.00160 0.00107 68 3PX -0.00004 0.00002 0.00007 -0.00005 -0.00001 69 3PY 0.00003 -0.00001 0.00013 -0.00006 0.00007 70 3PZ 0.00000 -0.00005 -0.00001 -0.00010 0.00001 71 9 H 1S -0.00002 -0.00001 0.00011 0.00013 -0.00015 72 2S -0.00004 -0.00023 0.00228 -0.00059 0.00111 73 3PX -0.00005 0.00003 0.00003 0.00001 -0.00003 74 3PY 0.00001 0.00010 -0.00004 0.00002 0.00000 75 3PZ -0.00002 -0.00001 -0.00014 0.00009 -0.00006 76 10 C 1S 0.00000 -0.64412 -0.54490 -0.19733 0.48506 77 2S -0.00003 -0.03261 -0.02757 -0.00997 0.02376 78 2PX -0.00015 0.00031 0.00035 -0.00001 -0.00020 79 2PY -0.00014 0.00040 0.00016 0.00008 -0.00019 80 2PZ 0.00017 -0.00033 -0.00034 -0.00022 0.00023 81 3S -0.00017 0.01125 0.00944 0.00338 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0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 C 1S 2.05255 107 2S -0.01294 0.31571 108 2PX 0.00000 0.00000 0.42015 109 2PY 0.00000 0.00000 0.00000 0.43681 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.32108 111 3S -0.03273 0.23339 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.10573 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11382 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.05764 115 4XX -0.00111 -0.00555 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00548 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00592 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03120 0.08848 0.01202 -0.00005 122 2S -0.00100 0.01455 0.04660 0.00636 -0.00003 123 3PX -0.00023 0.00271 0.00195 0.00081 0.00001 124 3PY -0.00003 0.00037 0.00073 0.00054 0.00000 125 3PZ 0.00000 0.00000 0.00003 0.00000 0.00075 126 16 H 1S -0.00191 0.03120 0.00007 0.09522 0.00516 127 2S -0.00100 0.01455 0.00004 0.05025 0.00264 128 3PX 0.00000 0.00000 0.00109 0.00000 0.00000 129 3PY -0.00025 0.00292 0.00000 0.00217 0.00044 130 3PZ -0.00001 0.00015 0.00000 0.00068 0.00045 131 17 H 1S -0.00191 0.03120 0.03388 0.02851 0.03806 132 2S -0.00100 0.01455 0.01797 0.01508 0.01988 133 3PX -0.00009 0.00104 -0.00004 0.00065 0.00069 134 3PY -0.00008 0.00088 0.00069 0.00003 0.00075 135 3PZ -0.00010 0.00116 0.00099 0.00095 0.00010 111 112 113 114 115 111 3S 0.29853 112 3PX 0.00000 0.08464 113 3PY 0.00000 0.00000 0.09278 114 3PZ 0.00000 0.00000 0.00000 0.03622 115 4XX -0.00322 0.00000 0.00000 0.00000 0.00132 116 4YY -0.00260 0.00000 0.00000 0.00000 -0.00006 117 4ZZ -0.00696 0.00000 0.00000 0.00000 -0.00009 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.05436 0.00797 -0.00015 0.00355 122 2S 0.02314 0.04521 0.00659 -0.00012 0.00338 123 3PX 0.00153 0.00006 0.00019 0.00000 0.00004 124 3PY 0.00022 0.00016 0.00047 0.00000 -0.00003 125 3PZ 0.00000 0.00001 0.00000 0.00034 0.00000 126 16 H 1S 0.04380 0.00009 0.06042 0.00167 -0.00117 127 2S 0.02314 0.00007 0.05011 0.00149 -0.00222 128 3PX 0.00000 0.00066 0.00000 0.00000 0.00000 129 3PY 0.00168 0.00000 0.00010 0.00006 -0.00005 130 3PZ 0.00006 0.00000 0.00015 0.00025 -0.00001 131 17 H 1S 0.04380 0.02324 0.01870 0.02023 -0.00048 132 2S 0.02314 0.01916 0.01547 0.01704 -0.00024 133 3PX 0.00063 0.00012 0.00015 0.00010 0.00000 134 3PY 0.00051 0.00017 0.00021 0.00013 -0.00006 135 3PZ 0.00060 0.00022 0.00021 -0.00010 -0.00003 116 117 118 119 120 116 4YY 0.00147 117 4ZZ -0.00017 0.00207 118 4XY 0.00000 0.00000 0.00063 119 4XZ 0.00000 0.00000 0.00000 0.00108 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 121 15 H 1S -0.00115 -0.00114 0.00153 -0.00001 0.00000 122 2S -0.00157 -0.00220 0.00028 0.00000 0.00000 123 3PX -0.00008 -0.00004 0.00004 0.00000 0.00000 124 3PY -0.00001 -0.00001 -0.00003 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00001 126 16 H 1S 0.00455 -0.00124 0.00001 0.00000 0.00063 127 2S 0.00395 -0.00198 0.00000 0.00000 0.00013 128 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 129 3PY 0.00005 -0.00007 0.00000 0.00000 0.00001 130 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00004 131 17 H 1S -0.00078 -0.00067 0.00143 0.00178 0.00150 132 2S -0.00061 -0.00014 0.00025 0.00034 0.00028 133 3PX -0.00004 -0.00008 0.00000 0.00001 0.00003 134 3PY 0.00000 -0.00005 0.00000 0.00003 0.00000 135 3PZ -0.00006 0.00000 0.00005 0.00001 0.00002 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09196 0.10135 123 3PX 0.00000 0.00000 0.00046 124 3PY 0.00000 0.00000 0.00000 0.00017 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 126 16 H 1S -0.00040 -0.00527 0.00001 0.00008 0.00000 127 2S -0.00527 -0.01262 -0.00007 0.00023 0.00001 128 3PX 0.00005 0.00019 0.00000 0.00000 0.00000 129 3PY 0.00003 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00006 0.00001 0.00002 132 2S -0.00527 -0.01262 0.00006 0.00003 0.00008 133 3PX 0.00009 0.00023 0.00001 0.00000 0.00000 134 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 135 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09196 0.10134 128 3PX 0.00000 0.00000 0.00013 129 3PY 0.00000 0.00000 0.00000 0.00047 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 131 17 H 1S -0.00040 -0.00527 0.00002 0.00005 0.00001 132 2S -0.00527 -0.01262 0.00007 0.00004 0.00006 133 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 134 3PY 0.00009 0.00024 0.00000 0.00000 0.00000 135 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09196 0.10135 133 3PX 0.00000 0.00000 0.00022 134 3PY 0.00000 0.00000 0.00000 0.00022 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77962 3 2PX 0.82474 4 2PY 0.82474 5 2PZ 0.82475 6 3S 0.88660 7 3PX 0.41421 8 3PY 0.41421 9 3PZ 0.41420 10 4XX -0.00278 11 4YY -0.00248 12 4ZZ -0.00275 13 4XY 0.00987 14 4XZ 0.01041 15 4YZ 0.00981 16 2 C 1S 1.99207 17 2S 0.69480 18 2PX 0.76596 19 2PY 0.57250 20 2PZ 0.75235 21 3S 0.60784 22 3PX 0.35081 23 3PY 0.12482 24 3PZ 0.33492 25 4XX -0.00836 26 4YY -0.00234 27 4ZZ -0.00821 28 4XY 0.00620 29 4XZ 0.00548 30 4YZ 0.00684 31 3 H 1S 0.52573 32 2S 0.28078 33 3PX 0.00403 34 3PY 0.00350 35 3PZ 0.00432 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00302 39 3PY 0.00158 40 3PZ 0.00726 41 5 H 1S 0.52573 42 2S 0.28078 43 3PX 0.00723 44 3PY 0.00241 45 3PZ 0.00222 46 6 C 1S 1.99207 47 2S 0.69480 48 2PX 0.58268 49 2PY 0.74230 50 2PZ 0.76584 51 3S 0.60783 52 3PX 0.13671 53 3PY 0.32316 54 3PZ 0.35066 55 4XX -0.00345 56 4YY -0.00757 57 4ZZ -0.00830 58 4XY 0.00736 59 4XZ 0.00719 60 4YZ 0.00437 61 7 H 1S 0.52573 62 2S 0.28078 63 3PX 0.00380 64 3PY 0.00351 65 3PZ 0.00455 66 8 H 1S 0.52573 67 2S 0.28078 68 3PX 0.00147 69 3PY 0.00775 70 3PZ 0.00265 71 9 H 1S 0.52573 72 2S 0.28078 73 3PX 0.00257 74 3PY 0.00220 75 3PZ 0.00708 76 10 C 1S 1.99207 77 2S 0.69480 78 2PX 0.70058 79 2PY 0.70922 80 2PZ 0.68101 81 3S 0.60783 82 3PX 0.27444 83 3PY 0.28453 84 3PZ 0.25157 85 4XX -0.00752 86 4YY -0.00708 87 4ZZ -0.00701 88 4XY 0.00635 89 4XZ 0.00817 90 4YZ 0.00669 91 11 H 1S 0.52573 92 2S 0.28078 93 3PX 0.00198 94 3PY 0.00780 95 3PZ 0.00208 96 12 H 1S 0.52573 97 2S 0.28078 98 3PX 0.00751 99 3PY 0.00246 100 3PZ 0.00188 101 13 H 1S 0.52573 102 2S 0.28078 103 3PX 0.00249 104 3PY 0.00203 105 3PZ 0.00734 106 14 C 1S 1.99207 107 2S 0.69480 108 2PX 0.73852 109 2PY 0.76373 110 2PZ 0.58856 111 3S 0.60783 112 3PX 0.31874 113 3PY 0.34821 114 3PZ 0.14358 115 4XX -0.00813 116 4YY -0.00774 117 4ZZ -0.00367 118 4XY 0.00456 119 4XZ 0.00856 120 4YZ 0.00603 121 15 H 1S 0.52573 122 2S 0.28078 123 3PX 0.00747 124 3PY 0.00288 125 3PZ 0.00151 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00216 129 3PY 0.00759 130 3PZ 0.00211 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00369 134 3PY 0.00374 135 3PZ 0.00443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780201 0.240692 -0.028839 -0.028840 -0.028838 0.240688 2 C 0.240692 4.928834 0.390105 0.390105 0.390105 -0.045940 3 H -0.028839 0.390105 0.499908 -0.023034 -0.023035 -0.002992 4 H -0.028840 0.390105 -0.023034 0.499907 -0.023033 -0.002989 5 H -0.028838 0.390105 -0.023035 -0.023033 0.499906 0.003863 6 C 0.240688 -0.045940 -0.002992 -0.002989 0.003863 4.928827 7 H -0.028839 -0.002988 0.003155 -0.000390 0.000011 0.390106 8 H -0.028840 0.003863 0.000010 0.000011 -0.000192 0.390105 9 H -0.028838 -0.002993 -0.000388 0.003156 0.000010 0.390106 10 C 0.240696 -0.045938 0.003863 -0.002992 -0.002990 -0.045936 11 H -0.028839 0.003863 -0.000192 0.000010 0.000011 -0.002989 12 H -0.028840 -0.002994 0.000010 -0.000388 0.003157 0.003863 13 H -0.028837 -0.002988 0.000011 0.003155 -0.000390 -0.002992 14 C 0.240689 -0.045938 -0.002990 0.003863 -0.002992 -0.045940 15 H -0.028842 -0.002989 -0.000390 0.000011 0.003155 0.003863 16 H -0.028838 0.003863 0.000011 -0.000192 0.000010 -0.002993 17 H -0.028841 -0.002994 0.003157 0.000010 -0.000388 -0.002989 7 8 9 10 11 12 1 N -0.028839 -0.028840 -0.028838 0.240696 -0.028839 -0.028840 2 C -0.002988 0.003863 -0.002993 -0.045938 0.003863 -0.002994 3 H 0.003155 0.000010 -0.000388 0.003863 -0.000192 0.000010 4 H -0.000390 0.000011 0.003156 -0.002992 0.000010 -0.000388 5 H 0.000011 -0.000192 0.000010 -0.002990 0.000011 0.003157 6 C 0.390106 0.390105 0.390106 -0.045936 -0.002989 0.003863 7 H 0.499907 -0.023035 -0.023032 0.003863 0.000011 -0.000192 8 H -0.023035 0.499912 -0.023034 -0.002993 0.003156 0.000010 9 H -0.023032 -0.023034 0.499904 -0.002989 -0.000389 0.000011 10 C 0.003863 -0.002993 -0.002989 4.928825 0.390105 0.390105 11 H 0.000011 0.003156 -0.000389 0.390105 0.499908 -0.023034 12 H -0.000192 0.000010 0.000011 0.390105 -0.023034 0.499915 13 H 0.000010 -0.000388 0.003155 0.390105 -0.023034 -0.023035 14 C -0.002992 -0.002989 0.003863 -0.045941 -0.002992 -0.002991 15 H 0.000010 0.000011 -0.000192 -0.002994 -0.000388 0.003157 16 H -0.000388 0.003156 0.000010 -0.002989 0.003156 -0.000390 17 H 0.003156 -0.000389 0.000011 0.003863 0.000010 0.000011 13 14 15 16 17 1 N -0.028837 0.240689 -0.028842 -0.028838 -0.028841 2 C -0.002988 -0.045938 -0.002989 0.003863 -0.002994 3 H 0.000011 -0.002990 -0.000390 0.000011 0.003157 4 H 0.003155 0.003863 0.000011 -0.000192 0.000010 5 H -0.000390 -0.002992 0.003155 0.000010 -0.000388 6 C -0.002992 -0.045940 0.003863 -0.002993 -0.002989 7 H 0.000010 -0.002992 0.000010 -0.000388 0.003156 8 H -0.000388 -0.002989 0.000011 0.003156 -0.000389 9 H 0.003155 0.003863 -0.000192 0.000010 0.000011 10 C 0.390105 -0.045941 -0.002994 -0.002989 0.003863 11 H -0.023034 -0.002992 -0.000388 0.003156 0.000010 12 H -0.023035 -0.002991 0.003157 -0.000390 0.000011 13 H 0.499906 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928827 0.390106 0.390107 0.390106 15 H 0.000010 0.390106 0.499913 -0.023034 -0.023033 16 H 0.000011 0.390107 -0.023034 0.499906 -0.023033 17 H -0.000192 0.390106 -0.023033 -0.023033 0.499910 Mulliken charges: 1 1 N -0.396895 2 C -0.195667 3 H 0.181630 4 H 0.181629 5 H 0.181630 6 C -0.195660 7 H 0.181630 8 H 0.181627 9 H 0.181630 10 C -0.195662 11 H 0.181629 12 H 0.181625 13 H 0.181631 14 C -0.195658 15 H 0.181626 16 H 0.181629 17 H 0.181625 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396895 2 C 0.349223 6 C 0.349227 10 C 0.349222 14 C 0.349223 APT charges: 1 1 N -0.363139 2 C 0.190900 3 H 0.049956 4 H 0.049965 5 H 0.049961 6 C 0.190920 7 H 0.049959 8 H 0.049963 9 H 0.049964 10 C 0.190890 11 H 0.049961 12 H 0.049954 13 H 0.049962 14 C 0.190900 15 H 0.049961 16 H 0.049965 17 H 0.049959 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.363139 2 C 0.340782 6 C 0.340806 10 C 0.340767 14 C 0.340784 Electronic spatial extent (au): = 447.1089 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= -25.8384 YY= -25.8384 ZZ= -25.8386 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0001 ZZ= -0.0001 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7759 YYY= -0.9201 ZZZ= 0.6557 XYY= 0.0819 XXY= 0.6119 XXZ= -0.1342 XZZ= 0.6936 YZZ= 0.3084 YYZ= -0.5221 XYZ= -0.1796 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.2803 YYYY= -169.9764 ZZZZ= -171.1462 XXXY= -3.9549 XXXZ= -0.9776 YYYX= 0.6781 YYYZ= 3.0089 ZZZX= 3.0320 ZZZY= -0.8259 XXYY= -59.4764 XXZZ= -58.3030 YYZZ= -59.6027 XXYZ= -2.1833 YYXZ= -2.0548 ZZXY= 3.2769 N-N= 2.130921492134D+02 E-N=-9.116440091614D+02 KE= 2.120109513308D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648810 21.960526 2 O -10.414367 15.884884 3 O -10.414366 15.884882 4 O -10.414365 15.884882 5 O -10.414347 15.880956 6 O -1.196505 1.779548 7 O -0.925556 1.425137 8 O -0.925552 1.425136 9 O -0.925551 1.425140 10 O -0.807438 1.477314 11 O -0.698966 1.209903 12 O -0.698965 1.209904 13 O -0.698962 1.209914 14 O -0.622447 1.005143 15 O -0.622446 1.005147 16 O -0.580314 1.123447 17 O -0.580313 1.123445 18 O -0.580312 1.123443 19 O -0.579343 1.322240 20 O -0.579341 1.322244 21 O -0.579339 1.322242 22 V -0.133015 1.097332 23 V -0.068614 1.894381 24 V -0.066646 1.236793 25 V -0.066644 1.236872 26 V -0.066640 1.236810 27 V -0.026313 1.422390 28 V -0.026311 1.422404 29 V -0.026309 1.422395 30 V -0.011666 0.925652 31 V -0.011664 0.925653 32 V -0.004256 1.251569 33 V -0.004254 1.251582 34 V -0.004252 1.251603 35 V 0.038836 1.082537 36 V 0.038838 1.082537 37 V 0.038839 1.082538 38 V 0.291667 1.860857 39 V 0.291668 1.860866 40 V 0.291672 1.860880 41 V 0.296836 1.612303 42 V 0.296839 1.612303 43 V 0.371350 2.562416 44 V 0.448440 1.799425 45 V 0.448442 1.799433 46 V 0.448442 1.799432 47 V 0.548223 2.690285 48 V 0.548224 2.690275 49 V 0.548227 2.690278 50 V 0.624794 2.185246 51 V 0.624794 2.185228 52 V 0.624807 2.185399 53 V 0.678508 2.038288 54 V 0.678510 2.038265 55 V 0.678516 2.038134 56 V 0.679615 2.465952 57 V 0.730004 2.007593 58 V 0.731154 2.542658 59 V 0.731156 2.542659 60 V 0.731158 2.542657 61 V 0.738194 2.409474 62 V 0.738195 2.409474 63 V 0.779079 2.514841 64 V 0.779080 2.514834 65 V 0.779083 2.514826 66 V 1.035896 2.366914 67 V 1.035897 2.366915 68 V 1.274944 2.475864 69 V 1.274962 2.475882 70 V 1.274976 2.475896 71 V 1.302885 2.559957 72 V 1.302885 2.559958 73 V 1.302886 2.559961 74 V 1.588226 3.270589 75 V 1.618846 3.118212 76 V 1.618853 3.118189 77 V 1.618858 3.118114 78 V 1.638974 2.948437 79 V 1.638980 2.948443 80 V 1.692777 3.372753 81 V 1.692779 3.372639 82 V 1.692790 3.372686 83 V 1.822210 2.892585 84 V 1.822212 2.892573 85 V 1.822215 2.892580 86 V 1.836579 2.834205 87 V 1.868478 3.234785 88 V 1.868483 3.234794 89 V 1.868496 3.234818 90 V 1.905997 3.698869 91 V 1.913088 3.202266 92 V 1.913093 3.202264 93 V 1.913095 3.202284 94 V 1.923583 3.138702 95 V 1.923591 3.138710 96 V 2.104901 3.465466 97 V 2.104911 3.465472 98 V 2.104913 3.465480 99 V 2.218107 3.347189 100 V 2.218115 3.347203 101 V 2.218116 3.347204 102 V 2.407085 3.679430 103 V 2.407089 3.679432 104 V 2.441350 3.627777 105 V 2.441358 3.627768 106 V 2.441362 3.627737 107 V 2.472348 3.568635 108 V 2.478330 3.769088 109 V 2.478334 3.769025 110 V 2.478342 3.769023 111 V 2.663892 3.788223 112 V 2.663897 3.788230 113 V 2.663898 3.788230 114 V 2.712527 4.020557 115 V 2.712530 4.020560 116 V 2.752636 4.201884 117 V 2.752643 4.201903 118 V 2.752646 4.201909 119 V 2.959545 4.909094 120 V 3.037330 4.950889 121 V 3.037334 4.950895 122 V 3.037339 4.950904 123 V 3.205061 5.056070 124 V 3.205064 5.056077 125 V 3.205066 5.056070 126 V 3.233078 5.098578 127 V 3.233081 5.098581 128 V 3.233087 5.098585 129 V 3.324397 5.146674 130 V 3.324402 5.146675 131 V 3.963362 10.541704 132 V 4.311330 10.095198 133 V 4.331744 10.115400 134 V 4.331745 10.115394 135 V 4.331754 10.115402 Total kinetic energy from orbitals= 2.120109513308D+02 Exact polarizability: 47.617 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ freq analysis Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47971 2 N 1 S Val( 2S) 1.25370 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57290 4 N 1 S Ryd( 4S) 0.00000 3.84421 5 N 1 px Val( 2p) 1.34532 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77525 7 N 1 py Val( 2p) 1.34532 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77525 9 N 1 pz Val( 2p) 1.34532 -0.49712 10 N 1 pz Ryd( 3p) 0.00024 0.77524 11 N 1 dxy Ryd( 3d) 0.00085 1.89548 12 N 1 dxz Ryd( 3d) 0.00089 1.94797 13 N 1 dyz Ryd( 3d) 0.00085 1.88970 14 N 1 dx2y2 Ryd( 3d) 0.00100 2.07007 15 N 1 dz2 Ryd( 3d) 0.00098 2.04670 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11520 -0.47643 18 C 2 S Ryd( 3S) 0.00132 1.10841 19 C 2 S Ryd( 4S) 0.00001 4.13164 20 C 2 px Val( 2p) 1.28766 -0.30155 21 C 2 px Ryd( 3p) 0.00307 0.52481 22 C 2 py Val( 2p) 0.81243 -0.26466 23 C 2 py Ryd( 3p) 0.00325 0.40610 24 C 2 pz Val( 2p) 1.25424 -0.29896 25 C 2 pz Ryd( 3p) 0.00308 0.51646 26 C 2 dxy Ryd( 3d) 0.00048 2.04564 27 C 2 dxz Ryd( 3d) 0.00061 2.12962 28 C 2 dyz Ryd( 3d) 0.00059 2.00565 29 C 2 dx2y2 Ryd( 3d) 0.00121 2.12317 30 C 2 dz2 Ryd( 3d) 0.00087 2.19919 31 H 3 S Val( 1S) 0.72991 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47460 33 H 3 px Ryd( 2p) 0.00015 2.37811 34 H 3 py Ryd( 2p) 0.00018 2.29323 35 H 3 pz Ryd( 2p) 0.00016 2.43090 36 H 4 S Val( 1S) 0.72991 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47460 38 H 4 px Ryd( 2p) 0.00010 2.25786 39 H 4 py Ryd( 2p) 0.00006 2.10653 40 H 4 pz Ryd( 2p) 0.00034 2.73784 41 H 5 S Val( 1S) 0.72991 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47460 43 H 5 px Ryd( 2p) 0.00033 2.75498 44 H 5 py Ryd( 2p) 0.00012 2.18195 45 H 5 pz Ryd( 2p) 0.00006 2.16530 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11520 -0.47643 48 C 6 S Ryd( 3S) 0.00132 1.10840 49 C 6 S Ryd( 4S) 0.00001 4.13165 50 C 6 px Val( 2p) 0.83743 -0.26660 51 C 6 px Ryd( 3p) 0.00324 0.41234 52 C 6 py Val( 2p) 1.22953 -0.29704 53 C 6 py Ryd( 3p) 0.00309 0.51028 54 C 6 pz Val( 2p) 1.28736 -0.30152 55 C 6 pz Ryd( 3p) 0.00307 0.52473 56 C 6 dxy Ryd( 3d) 0.00067 1.99118 57 C 6 dxz Ryd( 3d) 0.00058 2.10429 58 C 6 dyz Ryd( 3d) 0.00050 2.06432 59 C 6 dx2y2 Ryd( 3d) 0.00108 2.15736 60 C 6 dz2 Ryd( 3d) 0.00093 2.18613 61 H 7 S Val( 1S) 0.72991 -0.09199 62 H 7 S Ryd( 2S) 0.00050 0.47460 63 H 7 px Ryd( 2p) 0.00020 2.32534 64 H 7 py Ryd( 2p) 0.00012 2.33660 65 H 7 pz Ryd( 2p) 0.00018 2.44029 66 H 8 S Val( 1S) 0.72991 -0.09199 67 H 8 S Ryd( 2S) 0.00050 0.47461 68 H 8 px Ryd( 2p) 0.00005 2.10055 69 H 8 py Ryd( 2p) 0.00037 2.78815 70 H 8 pz Ryd( 2p) 0.00008 2.21355 71 H 9 S Val( 1S) 0.72991 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47460 73 H 9 px Ryd( 2p) 0.00013 2.19840 74 H 9 py Ryd( 2p) 0.00006 2.16722 75 H 9 pz Ryd( 2p) 0.00032 2.73662 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11520 -0.47643 78 C 10 S Ryd( 3S) 0.00132 1.10841 79 C 10 S Ryd( 4S) 0.00001 4.13165 80 C 10 px Val( 2p) 1.12706 -0.28908 81 C 10 px Ryd( 3p) 0.00313 0.48468 82 C 10 py Val( 2p) 1.14828 -0.29073 83 C 10 py Ryd( 3p) 0.00312 0.48999 84 C 10 pz Val( 2p) 1.07899 -0.28535 85 C 10 pz Ryd( 3p) 0.00315 0.47269 86 C 10 dxy Ryd( 3d) 0.00066 2.01102 87 C 10 dxz Ryd( 3d) 0.00083 2.04184 88 C 10 dyz Ryd( 3d) 0.00070 1.98839 89 C 10 dx2y2 Ryd( 3d) 0.00081 2.24713 90 C 10 dz2 Ryd( 3d) 0.00077 2.21489 91 H 11 S Val( 1S) 0.72991 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47460 93 H 11 px Ryd( 2p) 0.00005 2.14501 94 H 11 py Ryd( 2p) 0.00039 2.78135 95 H 11 pz Ryd( 2p) 0.00006 2.17588 96 H 12 S Val( 1S) 0.72991 -0.09199 97 H 12 S Ryd( 2S) 0.00050 0.47462 98 H 12 px Ryd( 2p) 0.00038 2.74634 99 H 12 py Ryd( 2p) 0.00007 2.21831 100 H 12 pz Ryd( 2p) 0.00005 2.13759 101 H 13 S Val( 1S) 0.72990 -0.09198 102 H 13 S Ryd( 2S) 0.00050 0.47459 103 H 13 px Ryd( 2p) 0.00007 2.22612 104 H 13 py Ryd( 2p) 0.00005 2.15396 105 H 13 pz Ryd( 2p) 0.00037 2.72216 106 C 14 S Cor( 1S) 1.99947 -10.29168 107 C 14 S Val( 2S) 1.11520 -0.47643 108 C 14 S Ryd( 3S) 0.00132 1.10842 109 C 14 S Ryd( 4S) 0.00001 4.13165 110 C 14 px Val( 2p) 1.22025 -0.29632 111 C 14 px Ryd( 3p) 0.00310 0.50796 112 C 14 py Val( 2p) 1.28220 -0.30113 113 C 14 py Ryd( 3p) 0.00307 0.52345 114 C 14 pz Val( 2p) 0.85188 -0.26772 115 C 14 pz Ryd( 3p) 0.00323 0.41595 116 C 14 dxy Ryd( 3d) 0.00051 2.06907 117 C 14 dxz Ryd( 3d) 0.00079 2.04244 118 C 14 dyz Ryd( 3d) 0.00049 2.03661 119 C 14 dx2y2 Ryd( 3d) 0.00083 2.25866 120 C 14 dz2 Ryd( 3d) 0.00114 2.09651 121 H 15 S Val( 1S) 0.72991 -0.09199 122 H 15 S Ryd( 2S) 0.00050 0.47461 123 H 15 px Ryd( 2p) 0.00036 2.75477 124 H 15 py Ryd( 2p) 0.00009 2.24389 125 H 15 pz Ryd( 2p) 0.00005 2.10358 126 H 16 S Val( 1S) 0.72991 -0.09199 127 H 16 S Ryd( 2S) 0.00050 0.47460 128 H 16 px Ryd( 2p) 0.00006 2.15968 129 H 16 py Ryd( 2p) 0.00035 2.78931 130 H 16 pz Ryd( 2p) 0.00009 2.15325 131 H 17 S Val( 1S) 0.72991 -0.09199 132 H 17 S Ryd( 2S) 0.00050 0.47461 133 H 17 px Ryd( 2p) 0.00013 2.36173 134 H 17 py Ryd( 2p) 0.00013 2.34847 135 H 17 pz Ryd( 2p) 0.00023 2.39205 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29507 1.99950 5.28966 0.00591 7.29507 C 2 -0.48350 1.99947 4.46953 0.01450 6.48350 H 3 0.26909 0.00000 0.72991 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 H 5 0.26909 0.00000 0.72991 0.00100 0.73091 C 6 -0.48350 1.99947 4.46953 0.01450 6.48350 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 H 9 0.26909 0.00000 0.72991 0.00100 0.73091 C 10 -0.48350 1.99947 4.46954 0.01450 6.48350 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 H 13 0.26909 0.00000 0.72990 0.00100 0.73091 C 14 -0.48350 1.99947 4.46953 0.01450 6.48350 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26909 0.00000 0.72991 0.00100 0.73091 H 17 0.26909 0.00000 0.72991 0.00100 0.73091 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83221 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.0126 0.0000 0.8367 -0.0001 0.2222 0.0000 0.0004 0.0001 -0.0077 0.0144 0.0071 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.0129 0.0006 -0.8585 -0.0365 -0.2280 -0.0097 0.0010 0.0003 -0.0174 0.0328 0.0163 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8144 -0.0001 -0.2929 0.0000 0.0245 0.0000 0.0098 -0.0008 0.0003 -0.0119 0.0089 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8356 -0.0355 0.3005 0.0128 -0.0251 -0.0011 0.0224 -0.0019 0.0007 -0.0271 0.0203 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4865 -0.0001 0.4533 -0.0001 -0.5546 0.0001 0.0091 -0.0111 -0.0103 0.0006 0.0021 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.4992 -0.0212 -0.4650 -0.0198 0.5690 0.0242 0.0207 -0.0253 -0.0236 0.0015 0.0047 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.3153 0.0000 0.0906 0.0000 0.8013 -0.0001 0.0012 0.0104 0.0030 0.0019 0.0140 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3235 -0.0138 -0.0929 -0.0039 -0.8221 -0.0349 0.0027 0.0237 0.0068 0.0043 0.0319 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4864 0.0090 -0.4275 -0.0183 0.5615 -0.0168 0.0096 -0.0159 -0.0116 0.0037 0.0054 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0120 0.0150 -0.0127 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3161 -0.0060 0.0649 0.0247 0.7941 -0.0072 0.0002 -0.0138 0.0008 -0.0033 -0.0180 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0078 -0.0060 -0.0208 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8139 -0.0140 -0.2669 -0.0211 0.0309 -0.0074 -0.0086 0.0024 -0.0008 0.0180 -0.0110 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0202 0.0110 0.0004 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4614 -0.0170 -0.4624 0.0172 0.5550 -0.0106 0.0109 -0.0121 -0.0153 -0.0030 0.0041 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0157 0.0099 -0.0136 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.0124 -0.0254 0.8274 -0.0056 0.2232 -0.0047 0.0043 0.0011 0.0101 -0.0181 -0.0086 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0040 -0.0220 -0.0054 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2901 -0.0200 -0.0993 0.0108 -0.8004 0.0134 0.0018 0.0095 0.0057 0.0005 0.0199 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0115 0.0009 0.0200 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0278 0.0155 0.8226 -0.0006 0.2391 -0.0214 -0.0035 -0.0009 0.0131 -0.0169 -0.0073 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0019 -0.0228 -0.0030 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.7993 0.0009 -0.3066 0.0194 0.0418 -0.0179 -0.0151 0.0043 -0.0015 0.0125 -0.0110 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0224 0.0052 0.0019 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3300 -0.0209 0.1047 -0.0159 0.7840 0.0032 -0.0028 -0.0158 -0.0064 -0.0033 -0.0147 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0056 -0.0002 -0.0223 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.8044 -0.0045 -0.2958 0.0080 -0.0002 0.0248 -0.0133 -0.0036 0.0012 0.0142 -0.0115 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0216 0.0069 -0.0042 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0221 0.0101 0.8338 -0.0120 0.1974 0.0212 -0.0024 -0.0007 0.0056 -0.0191 -0.0110 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0011 -0.0211 -0.0091 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4962 0.0185 -0.4558 0.0109 0.5298 0.0154 0.0137 -0.0137 -0.0119 0.0017 -0.0017 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0106 0.0108 -0.0173 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7028 0.5036 -0.0026 0.2018 -0.4602 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.2824 0.4448 -0.7664 -0.3547 -0.0957 24. (0.00062) RY*( 3) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0001 -0.0001 0.0001 0.0001 -0.0001 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.74%)d16.42( 94.26%) 0.0000 0.0000 0.0001 0.0000 0.0101 0.1198 0.0091 0.1088 -0.0147 -0.1755 -0.4703 0.6497 0.5470 0.0093 -0.0063 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0001 0.0000 -0.0108 -0.1289 0.0166 0.1979 0.0029 0.0346 0.2846 -0.0231 0.2874 -0.8821 0.0210 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.74%)d16.42( 94.26%) 0.0000 0.0000 0.0001 0.0000 -0.0135 -0.1612 -0.0065 -0.0775 -0.0133 -0.1582 0.3157 0.3071 -0.0851 0.0865 0.8567 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0000 -0.0081 -0.0048 0.9710 -0.0451 0.1689 0.0761 0.0465 0.1360 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0001 0.0000 0.0048 -0.9711 0.0000 0.0060 0.0000 -0.0079 -0.1477 0.0306 0.0420 0.1046 -0.1464 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 -0.0048 0.9710 0.0000 0.0082 0.0204 -0.0424 -0.1263 0.1853 0.0668 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0219 0.9490 0.0003 0.0131 0.0001 0.0046 0.2984 0.0470 -0.0183 -0.0523 0.0670 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0056 -0.2436 0.0211 0.9172 -0.0207 0.0750 0.2553 0.0586 0.1554 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0006 0.0088 0.0423 -0.5870 0.0112 -0.1559 -0.0032 -0.0009 0.0565 -0.1064 -0.0528 35. (0.00027) RY*( 4) C 2 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0005 -0.0113 -0.0327 0.7508 -0.0087 0.1994 -0.0040 -0.0010 0.0701 -0.1319 -0.0654 36. (0.00001) RY*( 5) C 2 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 37. (0.00001) RY*( 6) C 2 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 38. (0.00001) RY*( 7) C 2 s( 1.00%)p 6.73( 6.72%)d92.36( 92.28%) 39. (0.00002) RY*( 8) C 2 s( 3.74%)p 0.22( 0.82%)d25.50( 95.44%) 40. (0.00001) RY*( 9) C 2 s( 0.89%)p 3.07( 2.74%)d99.99( 96.36%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0240 -0.0302 0.0255 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0156 -0.0122 -0.0418 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0405 -0.0222 -0.0008 51. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00006) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0074 0.3210 0.0206 0.8931 0.0001 0.0060 0.2156 -0.0192 -0.0544 0.2156 0.0502 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0272 0.0001 0.0034 0.0219 0.9487 -0.0184 0.3013 -0.0469 0.0167 0.0721 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0412 -0.5714 -0.0148 0.2054 0.0012 -0.0171 -0.0725 0.0061 -0.0022 0.0878 -0.0656 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0318 0.7307 0.0114 -0.2628 -0.0010 0.0220 -0.0899 0.0075 -0.0027 0.1088 -0.0813 58. (0.00001) RY*( 5) C 6 s( 1.64%)p 3.08( 5.05%)d56.86( 93.31%) 59. (0.00001) RY*( 6) C 6 s( 0.01%)p99.99( 9.21%)d99.99( 90.78%) 60. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 61. (0.00001) RY*( 8) C 6 s( 2.64%)p 1.73( 4.57%)d35.14( 92.79%) 62. (0.00001) RY*( 9) C 6 s( 1.35%)p 0.61( 0.83%)d72.70( 97.83%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0316 -0.0198 0.0273 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0081 0.0442 0.0108 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0231 -0.0018 -0.0400 73. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0150 -0.6511 0.0159 0.6904 -0.0002 -0.0069 -0.0511 -0.1091 0.0843 0.2766 -0.0263 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0101 0.4386 0.0097 0.4209 0.0168 0.7288 -0.0979 0.0103 -0.0368 0.0252 0.2952 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0246 0.3413 -0.0229 0.3180 0.0280 -0.3890 0.0670 -0.0820 -0.0764 0.0048 0.0152 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0190 -0.4365 0.0177 -0.4067 -0.0217 0.4976 0.0831 -0.1016 -0.0947 0.0059 0.0188 80. (0.00001) RY*( 5) C 10 s( 1.53%)p 0.89( 1.35%)d63.68( 97.12%) 81. (0.00001) RY*( 6) C 10 s( 2.18%)p 0.65( 1.42%)d44.32( 96.40%) 82. (0.00001) RY*( 7) C 10 s( 1.86%)p 0.55( 1.03%)d52.27( 97.11%) 83. (0.00001) RY*( 8) C 10 s( 0.01%)p 1.00( 7.62%)d12.12( 92.37%) 84. (0.00001) RY*( 9) C 10 s( 0.08%)p99.99( 8.77%)d99.99( 91.16%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0038 0.0457 0.0059 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0449 -0.0104 -0.0039 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0111 -0.0003 -0.0449 95. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0204 0.8832 -0.0001 -0.0028 -0.0080 -0.3473 0.0464 -0.2158 -0.0206 -0.1330 0.1789 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0008 -0.0338 0.0218 0.9438 -0.0022 -0.0934 -0.0775 -0.0101 -0.2775 0.1109 0.0584 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0160 0.2212 -0.0046 0.0636 -0.0405 0.5621 0.0087 0.0768 0.0220 0.0139 0.1032 101. (0.00027) RY*( 4) C 14 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0123 -0.2829 0.0035 -0.0813 0.0313 -0.7189 0.0107 0.0952 0.0273 0.0172 0.1280 102. (0.00001) RY*( 5) C 14 s( 0.02%)p38.69( 0.89%)d99.99( 99.09%) 103. (0.00001) RY*( 6) C 14 s( 1.87%)p 2.67( 4.99%)d49.92( 93.15%) 104. (0.00001) RY*( 7) C 14 s( 0.14%)p56.62( 7.85%)d99.99( 92.02%) 105. (0.00001) RY*( 8) C 14 s( 0.05%)p58.87( 2.89%)d99.99( 97.06%) 106. (0.00002) RY*( 9) C 14 s( 3.56%)p 1.01( 3.59%)d26.05( 92.85%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0433 -0.0137 0.0086 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0023 0.0424 0.0184 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0213 -0.0217 0.0349 117. (0.00005) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.0126 0.0000 -0.8367 0.0001 -0.2222 0.0000 -0.0004 -0.0001 0.0077 -0.0144 -0.0071 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.0129 -0.0006 0.8585 0.0365 0.2280 0.0097 -0.0010 -0.0003 0.0174 -0.0328 -0.0163 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.8144 0.0001 0.2929 0.0000 -0.0245 0.0000 -0.0098 0.0008 -0.0003 0.0119 -0.0089 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.8356 0.0355 -0.3005 -0.0128 0.0251 0.0011 -0.0224 0.0019 -0.0007 0.0271 -0.0203 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4865 0.0001 -0.4533 0.0001 0.5546 -0.0001 -0.0091 0.0111 0.0103 -0.0006 -0.0021 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.4992 0.0212 0.4650 0.0198 -0.5690 -0.0242 -0.0207 0.0253 0.0236 -0.0015 -0.0047 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.3153 0.0000 -0.0906 0.0000 -0.8013 0.0001 -0.0012 -0.0104 -0.0030 -0.0019 -0.0140 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.3235 0.0138 0.0929 0.0039 0.8221 0.0349 -0.0027 -0.0237 -0.0068 -0.0043 -0.0319 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4864 -0.0090 0.4275 0.0183 -0.5615 0.0168 -0.0096 0.0159 0.0116 -0.0037 -0.0054 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0120 -0.0150 0.0127 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3161 0.0060 -0.0649 -0.0247 -0.7941 0.0072 -0.0002 0.0138 -0.0008 0.0033 0.0180 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0078 0.0060 0.0208 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8139 0.0140 0.2669 0.0211 -0.0309 0.0074 0.0086 -0.0024 0.0008 -0.0180 0.0110 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0202 -0.0110 -0.0004 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4614 0.0170 0.4624 -0.0172 -0.5550 0.0106 -0.0109 0.0121 0.0153 0.0030 -0.0041 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0157 -0.0099 0.0136 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.0124 0.0254 -0.8274 0.0056 -0.2232 0.0047 -0.0043 -0.0011 -0.0101 0.0181 0.0086 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0040 0.0220 0.0054 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2901 0.0200 0.0993 -0.0108 0.8004 -0.0134 -0.0018 -0.0095 -0.0057 -0.0005 -0.0199 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0115 -0.0009 -0.0200 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.0278 -0.0155 -0.8226 0.0006 -0.2391 0.0214 0.0035 0.0009 -0.0131 0.0169 0.0073 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0019 0.0228 0.0030 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.7993 -0.0009 0.3066 -0.0194 -0.0418 0.0179 0.0151 -0.0043 0.0015 -0.0125 0.0110 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0224 -0.0052 -0.0019 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3300 0.0209 -0.1047 0.0159 -0.7840 -0.0032 0.0028 0.0158 0.0064 0.0033 0.0147 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0056 0.0002 0.0223 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.8044 0.0045 0.2958 -0.0080 0.0002 -0.0248 0.0133 0.0036 -0.0012 -0.0142 0.0115 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0216 -0.0069 0.0042 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.0221 -0.0101 -0.8338 0.0120 -0.1974 -0.0212 0.0024 0.0007 -0.0056 0.0191 0.0110 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0011 0.0211 0.0091 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4962 -0.0185 0.4558 -0.0109 -0.5298 -0.0154 -0.0137 0.0137 0.0119 -0.0017 0.0017 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0106 -0.0108 0.0173 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 54. RY*( 1) C 6 1.18 1.60 0.039 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.73 1.60 0.031 1. BD ( 1) N 1 - C 2 / 77. RY*( 2) C 10 0.55 1.60 0.027 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) C 14 1.26 1.60 0.040 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 32. RY*( 1) C 2 1.26 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 1.15 1.60 0.038 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 1.08 1.60 0.037 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 33. RY*( 2) C 2 0.82 1.60 0.032 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.66 1.60 0.029 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 0.62 1.60 0.028 3. BD ( 1) N 1 - C 10 / 98. RY*( 1) C 14 0.82 1.60 0.032 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 33. RY*( 2) C 2 1.08 1.60 0.037 4. BD ( 1) N 1 - C 14 / 55. RY*( 2) C 6 1.21 1.60 0.039 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.23 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 12. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 30. RY*( 9) N 1 0.83 11.08 0.086 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 29. RY*( 8) N 1 0.79 11.08 0.083 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 / 28. RY*( 7) N 1 0.75 11.08 0.082 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90695 99(v),54(v),134(v),130(v) 128(v),76(v),121(g),122(g) 123(g),77(v) 2. BD ( 1) N 1 - C 6 1.98451 -0.90696 32(v),76(v),98(v),126(v) 131(v),133(v),120(g),123(g) 122(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90695 124(v),127(v),135(v),98(v) 33(v),54(v),120(g),121(g) 123(g),55(v) 4. BD ( 1) N 1 - C 14 1.98451 -0.90696 77(v),55(v),33(v),132(v) 125(v),129(v),122(g),120(g) 121(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71137 122(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71137 123(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71137 121(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71137 122(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71137 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71137 120(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71137 121(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71137 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71137 121(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71137 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71137 122(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29154 30(v),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29154 29(v),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29154 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29154 28(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71283 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57260 25. RY*( 4) N 1 0.00058 2.12452 26. RY*( 5) N 1 0.00058 2.12455 27. RY*( 6) N 1 0.00058 2.12451 28. RY*( 7) N 1 0.00022 0.78991 29. RY*( 8) N 1 0.00022 0.78984 30. RY*( 9) N 1 0.00022 0.78988 31. RY*( 10) N 1 0.00000 3.84422 32. RY*( 1) C 2 0.00304 0.69110 33. RY*( 2) C 2 0.00304 0.69112 34. RY*( 3) C 2 0.00145 0.91445 35. RY*( 4) C 2 0.00027 0.83232 36. RY*( 5) C 2 0.00001 1.90862 37. RY*( 6) C 2 0.00001 2.10627 38. RY*( 7) C 2 0.00001 1.90580 39. RY*( 8) C 2 0.00002 2.09618 40. RY*( 9) C 2 0.00001 2.12794 41. RY*( 10) C 2 0.00000 3.88495 42. RY*( 1) H 3 0.00050 0.46989 43. RY*( 2) H 3 0.00005 2.16596 44. RY*( 3) H 3 0.00005 2.16403 45. RY*( 4) H 3 0.00000 2.77194 46. RY*( 1) H 4 0.00050 0.46989 47. RY*( 2) H 4 0.00006 2.17023 48. RY*( 3) H 4 0.00005 2.15975 49. RY*( 4) H 4 0.00000 2.77194 50. RY*( 1) H 5 0.00050 0.46989 51. RY*( 2) H 5 0.00005 2.16055 52. RY*( 3) H 5 0.00006 2.16942 53. RY*( 4) H 5 0.00000 2.77194 54. RY*( 1) C 6 0.00304 0.69109 55. RY*( 2) C 6 0.00304 0.69110 56. RY*( 3) C 6 0.00145 0.91441 57. RY*( 4) C 6 0.00027 0.83236 58. RY*( 5) C 6 0.00001 1.92366 59. RY*( 6) C 6 0.00001 1.95267 60. RY*( 7) C 6 0.00001 2.05429 61. RY*( 8) C 6 0.00001 2.06832 62. RY*( 9) C 6 0.00001 2.14591 63. RY*( 10) C 6 0.00000 3.88492 64. RY*( 1) H 7 0.00050 0.46989 65. RY*( 2) H 7 0.00005 2.16472 66. RY*( 3) H 7 0.00005 2.16525 67. RY*( 4) H 7 0.00000 2.77194 68. RY*( 1) H 8 0.00050 0.46989 69. RY*( 2) H 8 0.00005 2.16014 70. RY*( 3) H 8 0.00006 2.16984 71. RY*( 4) H 8 0.00000 2.77195 72. RY*( 1) H 9 0.00050 0.46989 73. RY*( 2) H 9 0.00005 2.16149 74. RY*( 3) H 9 0.00006 2.16848 75. RY*( 4) H 9 0.00000 2.77194 76. RY*( 1) C 10 0.00304 0.69110 77. RY*( 2) C 10 0.00304 0.69114 78. RY*( 3) C 10 0.00145 0.91445 79. RY*( 4) C 10 0.00027 0.83232 80. RY*( 5) C 10 0.00001 1.99371 81. RY*( 6) C 10 0.00001 2.01822 82. RY*( 7) C 10 0.00001 1.97830 83. RY*( 8) C 10 0.00001 2.09940 84. RY*( 9) C 10 0.00001 2.05515 85. RY*( 10) C 10 0.00000 3.88496 86. RY*( 1) H 11 0.00050 0.46989 87. RY*( 2) H 11 0.00005 2.16663 88. RY*( 3) H 11 0.00005 2.16335 89. RY*( 4) H 11 0.00000 2.77194 90. RY*( 1) H 12 0.00050 0.46990 91. RY*( 2) H 12 0.00005 2.16463 92. RY*( 3) H 12 0.00005 2.16535 93. RY*( 4) H 12 0.00000 2.77194 94. RY*( 1) H 13 0.00050 0.46988 95. RY*( 2) H 13 0.00005 2.16352 96. RY*( 3) H 13 0.00005 2.16645 97. RY*( 4) H 13 0.00000 2.77195 98. RY*( 1) C 14 0.00304 0.69110 99. RY*( 2) C 14 0.00304 0.69113 100. RY*( 3) C 14 0.00145 0.91446 101. RY*( 4) C 14 0.00027 0.83232 102. RY*( 5) C 14 0.00001 2.04578 103. RY*( 6) C 14 0.00001 1.96757 104. RY*( 7) C 14 0.00001 1.92284 105. RY*( 8) C 14 0.00001 2.17265 106. RY*( 9) C 14 0.00002 2.03599 107. RY*( 10) C 14 0.00000 3.88494 108. RY*( 1) H 15 0.00050 0.46990 109. RY*( 2) H 15 0.00006 2.16962 110. RY*( 3) H 15 0.00005 2.16037 111. RY*( 4) H 15 0.00000 2.77194 112. RY*( 1) H 16 0.00050 0.46989 113. RY*( 2) H 16 0.00006 2.16870 114. RY*( 3) H 16 0.00005 2.16128 115. RY*( 4) H 16 0.00000 2.77194 116. RY*( 1) H 17 0.00050 0.46989 117. RY*( 2) H 17 0.00005 2.16227 118. RY*( 3) H 17 0.00005 2.16772 119. RY*( 4) H 17 0.00000 2.77194 120. BD*( 1) N 1 - C 2 0.01804 0.06161 121. BD*( 1) N 1 - C 6 0.01804 0.06161 122. BD*( 1) N 1 - C 10 0.01804 0.06161 123. BD*( 1) N 1 - C 14 0.01804 0.06162 124. BD*( 1) C 2 - H 3 0.00459 0.27767 125. BD*( 1) C 2 - H 4 0.00459 0.27767 126. BD*( 1) C 2 - H 5 0.00459 0.27767 127. BD*( 1) C 6 - H 7 0.00459 0.27767 128. BD*( 1) C 6 - H 8 0.00459 0.27767 129. BD*( 1) C 6 - H 9 0.00459 0.27767 130. BD*( 1) C 10 - H 11 0.00459 0.27767 131. BD*( 1) C 10 - H 12 0.00459 0.27766 132. BD*( 1) C 10 - H 13 0.00459 0.27767 133. BD*( 1) C 14 - H 15 0.00459 0.27767 134. BD*( 1) C 14 - H 16 0.00459 0.27767 135. BD*( 1) C 14 - H 17 0.00459 0.27767 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.3480 -0.0008 -0.0008 -0.0007 5.7088 8.9200 Low frequencies --- 183.8793 289.3873 289.6979 Diagonal vibrational polarizability: 1.4011590 1.4009026 1.4007297 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 A A A Frequencies -- 183.8787 289.3872 289.6971 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0201 0.0510 0.0511 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.01 3 1 0.23 -0.04 0.17 -0.13 0.02 -0.10 -0.36 0.07 -0.25 4 1 -0.27 -0.03 0.11 0.09 0.04 -0.07 0.42 0.04 -0.16 5 1 0.03 0.07 -0.28 -0.04 -0.05 0.10 -0.05 -0.12 0.45 6 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.01 0.02 7 1 -0.06 -0.19 -0.21 0.05 0.15 0.16 -0.06 -0.24 -0.22 8 1 -0.03 -0.07 0.28 0.05 0.07 -0.16 -0.05 -0.10 0.35 9 1 0.10 0.26 -0.07 -0.07 -0.14 0.07 0.10 0.31 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 11 1 -0.23 0.04 -0.17 -0.39 0.07 -0.29 -0.05 0.00 -0.05 12 1 0.06 0.19 0.21 0.11 0.32 0.36 -0.01 0.03 -0.01 13 1 0.17 -0.23 -0.04 0.29 -0.39 -0.07 -0.02 -0.05 -0.02 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 0.01 -0.01 15 1 -0.10 -0.26 0.07 0.07 0.13 -0.06 0.00 -0.05 -0.01 16 1 0.26 0.03 -0.11 -0.14 -0.05 0.08 0.09 0.02 -0.05 17 1 -0.17 0.23 0.04 0.12 -0.17 -0.03 -0.01 0.08 0.02 4 5 6 A A A Frequencies -- 290.0140 360.9071 361.0837 Red. masses -- 1.0331 2.3450 2.3456 Frc consts -- 0.0512 0.1800 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.02 0.02 -0.04 0.17 0.17 0.01 -0.02 3 1 0.10 -0.01 0.12 0.03 0.06 0.26 0.24 -0.11 -0.06 4 1 -0.17 -0.03 0.08 0.03 -0.23 0.18 0.24 -0.03 -0.04 5 1 0.00 0.02 -0.13 0.03 -0.02 0.24 0.23 0.18 0.01 6 6 0.01 0.02 -0.01 0.03 0.08 -0.15 0.05 0.14 0.09 7 1 -0.07 -0.17 -0.24 -0.12 0.17 -0.21 0.02 0.21 0.12 8 1 -0.02 -0.06 0.28 0.09 0.10 -0.20 0.23 0.13 0.13 9 1 0.12 0.30 -0.09 0.17 0.07 -0.20 -0.05 0.24 0.12 10 6 0.01 -0.02 -0.01 -0.12 0.12 -0.01 -0.07 -0.09 -0.13 11 1 0.03 -0.02 -0.02 -0.24 0.10 0.07 -0.03 -0.05 -0.26 12 1 0.01 -0.04 0.00 -0.07 0.26 -0.12 -0.07 -0.09 -0.22 13 1 0.01 -0.03 -0.01 -0.20 0.15 0.02 -0.20 -0.21 -0.07 14 6 0.00 0.01 0.00 0.07 -0.16 -0.01 -0.15 -0.06 0.07 15 1 0.15 0.43 -0.10 0.04 -0.23 -0.13 -0.16 -0.08 0.21 16 1 -0.43 -0.04 0.16 0.15 -0.20 0.15 -0.19 -0.08 0.13 17 1 0.27 -0.35 -0.06 0.08 -0.23 -0.05 -0.26 -0.11 -0.07 7 8 9 A A A Frequencies -- 455.8792 456.0395 456.1734 Red. masses -- 2.3660 2.3665 2.3668 Frc consts -- 0.2897 0.2900 0.2902 IR Inten -- 0.2448 0.2459 0.2465 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.13 0.00 0.05 0.03 0.14 0.12 0.07 -0.06 2 6 0.06 0.15 0.07 -0.04 0.11 -0.08 -0.11 0.05 0.08 3 1 0.12 0.11 0.09 -0.08 0.00 -0.21 -0.19 0.26 0.18 4 1 0.11 0.03 0.07 -0.07 0.37 -0.10 -0.20 0.00 0.12 5 1 0.10 0.27 0.13 -0.07 0.02 -0.20 -0.18 -0.18 0.07 6 6 -0.17 -0.03 0.00 0.04 -0.05 -0.12 0.08 -0.13 0.05 7 1 -0.06 -0.14 0.00 -0.09 -0.05 -0.22 0.25 -0.26 0.09 8 1 -0.34 -0.03 0.00 -0.11 -0.03 -0.22 -0.10 -0.14 0.09 9 1 -0.15 -0.11 0.00 0.28 -0.17 -0.20 -0.01 -0.17 0.09 10 6 0.10 -0.08 -0.04 -0.10 -0.08 -0.05 0.07 0.10 -0.15 11 1 0.29 -0.03 -0.19 -0.06 -0.03 -0.24 0.03 0.11 -0.17 12 1 0.02 -0.29 0.11 -0.09 -0.07 -0.20 0.08 0.14 -0.22 13 1 0.17 -0.16 -0.06 -0.29 -0.25 0.04 -0.02 0.05 -0.11 14 6 0.05 -0.12 -0.03 0.08 0.01 0.18 -0.10 -0.06 0.05 15 1 0.01 -0.23 -0.23 0.07 -0.01 0.15 -0.12 -0.09 0.25 16 1 0.19 -0.17 0.20 0.09 0.01 0.19 -0.16 -0.09 0.18 17 1 0.09 -0.22 -0.08 0.07 -0.01 0.17 -0.28 -0.13 -0.17 10 11 12 A A A Frequencies -- 736.0966 939.9134 940.0877 Red. masses -- 4.0010 2.6875 2.6864 Frc consts -- 1.2773 1.3989 1.3988 IR Inten -- 0.0000 21.8808 21.8576 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.16 0.17 -0.03 0.11 0.13 0.16 2 6 0.00 0.25 0.07 -0.04 -0.15 -0.06 0.03 -0.17 -0.01 3 1 0.00 0.24 0.06 0.07 -0.18 0.01 -0.07 -0.14 -0.08 4 1 0.00 0.24 0.07 0.07 -0.32 -0.09 -0.06 0.17 -0.01 5 1 -0.01 0.24 0.06 0.06 0.16 0.08 -0.01 -0.31 -0.14 6 6 0.25 -0.09 0.01 0.21 -0.04 0.00 -0.05 0.06 0.04 7 1 0.23 -0.08 0.00 0.28 -0.13 -0.01 -0.05 -0.07 -0.08 8 1 0.23 -0.09 0.00 -0.05 -0.05 0.01 -0.38 0.10 -0.08 9 1 0.23 -0.08 0.02 0.12 -0.10 0.04 0.24 -0.17 -0.04 10 6 -0.15 -0.14 0.17 -0.06 0.03 0.01 0.01 0.01 0.07 11 1 -0.14 -0.14 0.15 0.23 0.08 -0.15 0.09 0.10 -0.25 12 1 -0.14 -0.12 0.16 -0.18 -0.27 0.26 0.00 -0.02 -0.14 13 1 -0.13 -0.13 0.16 0.13 -0.04 -0.06 -0.25 -0.26 0.21 14 6 -0.09 -0.03 -0.24 -0.01 0.05 0.07 -0.06 0.01 -0.20 15 1 -0.10 -0.02 -0.23 -0.07 -0.11 -0.28 -0.09 -0.06 -0.11 16 1 -0.09 -0.03 -0.23 0.20 -0.01 0.34 0.00 -0.05 0.06 17 1 -0.08 -0.02 -0.23 0.08 -0.09 0.03 -0.10 -0.06 -0.30 13 14 15 A A A Frequencies -- 940.2335 1076.7050 1076.9807 Red. masses -- 2.6860 1.1939 1.1939 Frc consts -- 1.3990 0.8155 0.8159 IR Inten -- 21.8482 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 -0.09 0.17 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 0.06 -0.06 0.01 -0.05 0.05 0.02 -0.06 3 1 0.05 -0.35 -0.16 0.14 0.01 0.12 -0.06 0.42 0.17 4 1 0.08 0.25 -0.01 0.10 -0.38 -0.07 -0.14 -0.22 0.04 5 1 0.04 0.24 -0.04 0.04 0.31 0.20 -0.06 -0.28 0.08 6 6 0.07 -0.06 0.05 0.02 0.05 0.05 -0.02 -0.04 0.00 7 1 -0.28 0.15 -0.08 -0.04 -0.11 -0.12 -0.16 0.14 0.02 8 1 0.20 -0.03 -0.09 -0.34 0.09 -0.11 0.25 -0.04 -0.02 9 1 0.31 -0.03 -0.04 0.31 -0.21 -0.03 -0.01 0.11 -0.02 10 6 0.13 0.13 -0.15 0.00 0.01 0.00 -0.01 0.07 0.04 11 1 0.12 0.13 -0.14 0.02 0.02 -0.03 0.26 0.18 -0.33 12 1 0.10 0.04 -0.09 -0.01 -0.01 0.00 -0.12 -0.23 0.01 13 1 0.05 0.04 -0.10 -0.01 -0.03 0.01 -0.08 -0.27 0.11 14 6 -0.08 -0.04 -0.07 0.04 -0.06 -0.01 -0.02 -0.04 0.01 15 1 -0.05 0.04 -0.30 0.11 0.15 0.33 0.02 0.09 -0.07 16 1 0.02 0.00 -0.23 -0.22 0.01 -0.34 -0.01 0.02 -0.22 17 1 0.17 0.07 0.25 -0.09 0.15 0.05 0.10 0.08 0.22 16 17 18 A A A Frequencies -- 1077.0385 1183.6929 1183.7928 Red. masses -- 1.1940 1.3054 1.3052 Frc consts -- 0.8160 1.0776 1.0777 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.01 0.02 -0.02 0.08 0.08 0.01 -0.02 3 1 0.05 -0.04 0.02 -0.08 -0.19 -0.15 -0.10 0.29 0.05 4 1 0.04 -0.10 -0.03 0.00 0.36 0.05 -0.15 0.03 0.07 5 1 0.02 0.13 0.05 0.00 -0.10 -0.18 -0.04 -0.34 -0.03 6 6 0.02 0.04 -0.06 0.02 0.05 -0.06 0.02 0.06 0.05 7 1 0.37 -0.16 0.08 0.34 -0.14 0.05 0.01 -0.12 -0.11 8 1 -0.16 -0.01 0.14 -0.16 0.00 0.13 -0.32 0.10 -0.08 9 1 -0.29 -0.02 0.07 -0.25 -0.03 0.05 0.24 -0.19 0.00 10 6 0.06 -0.02 0.04 -0.06 0.05 -0.01 -0.03 -0.05 -0.06 11 1 -0.17 0.01 -0.08 0.23 0.08 -0.08 -0.10 -0.14 0.26 12 1 0.16 0.20 -0.34 -0.18 -0.23 0.23 0.01 0.08 0.14 13 1 -0.31 -0.13 0.21 0.18 -0.04 -0.10 0.18 0.24 -0.18 14 6 -0.06 -0.03 0.03 0.02 -0.08 0.00 -0.07 -0.02 0.03 15 1 -0.02 0.06 -0.29 0.10 0.15 0.18 -0.05 0.04 -0.30 16 1 0.10 0.02 -0.16 -0.16 0.00 -0.33 0.13 0.02 -0.10 17 1 0.20 0.04 0.32 -0.02 0.14 0.15 0.19 0.01 0.29 19 20 21 A A A Frequencies -- 1305.7888 1305.8618 1305.9220 Red. masses -- 2.0661 2.0668 2.0668 Frc consts -- 2.0756 2.0766 2.0768 IR Inten -- 1.0902 1.0875 1.0899 Atom AN X Y Z X Y Z X Y Z 1 7 0.17 -0.12 0.08 0.14 0.12 -0.13 0.03 0.15 0.16 2 6 -0.08 0.04 -0.04 -0.07 -0.04 0.07 -0.01 -0.04 -0.07 3 1 0.22 -0.08 0.13 0.03 -0.33 -0.08 0.08 0.13 0.14 4 1 0.16 -0.27 -0.10 0.22 0.19 -0.07 -0.02 -0.17 -0.05 5 1 -0.01 0.26 0.18 0.05 0.26 -0.16 0.01 0.07 0.17 6 6 -0.05 0.04 -0.04 -0.05 -0.06 0.06 -0.02 -0.07 -0.08 7 1 0.16 -0.07 0.05 -0.31 0.13 -0.01 0.07 0.19 0.21 8 1 -0.02 0.00 0.11 0.23 0.01 -0.20 0.29 -0.13 0.16 9 1 -0.09 -0.06 -0.01 0.24 0.16 -0.07 -0.26 0.25 -0.02 10 6 -0.09 0.06 -0.04 -0.04 -0.04 0.04 -0.01 -0.07 -0.08 11 1 0.30 0.04 0.05 0.04 -0.01 -0.03 -0.09 -0.18 0.30 12 1 -0.19 -0.20 0.26 -0.01 0.04 -0.01 0.08 0.20 0.19 13 1 0.26 -0.08 -0.16 0.06 0.04 -0.01 0.09 0.30 -0.16 14 6 -0.08 0.06 -0.02 -0.07 -0.06 0.05 0.00 -0.07 -0.05 15 1 -0.13 -0.11 -0.23 0.03 0.19 -0.25 0.08 0.16 0.13 16 1 0.24 0.01 0.19 0.16 0.03 -0.26 -0.09 -0.04 -0.17 17 1 0.18 -0.17 0.02 0.14 0.04 0.32 -0.03 0.16 0.12 22 23 24 A A A Frequencies -- 1454.8300 1454.8841 1455.0575 Red. masses -- 1.1448 1.1448 1.1447 Frc consts -- 1.4276 1.4277 1.4279 IR Inten -- 5.3947 5.3883 5.4033 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.03 -0.01 0.02 0.00 0.03 0.03 0.02 -0.02 2 6 0.00 -0.08 -0.02 0.00 0.01 0.00 -0.01 0.02 0.01 3 1 -0.10 0.38 0.25 0.04 -0.05 -0.02 0.04 -0.13 -0.07 4 1 -0.07 0.46 -0.04 0.02 -0.08 0.00 0.04 -0.13 0.00 5 1 0.16 0.43 0.13 -0.02 -0.05 0.01 -0.04 -0.11 -0.06 6 6 0.05 -0.01 0.00 0.05 -0.02 0.00 0.04 -0.02 0.00 7 1 -0.23 0.15 -0.10 -0.23 0.18 -0.07 -0.22 0.15 -0.07 8 1 -0.30 0.00 -0.04 -0.30 -0.01 -0.02 -0.25 0.00 -0.05 9 1 -0.25 0.10 0.10 -0.27 0.12 0.10 -0.21 0.12 0.08 10 6 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.05 0.05 -0.06 11 1 0.04 0.01 -0.04 0.08 0.01 -0.06 -0.29 -0.09 0.38 12 1 0.00 0.01 -0.04 0.02 0.08 -0.05 -0.12 -0.33 0.34 13 1 0.05 0.00 -0.02 0.09 0.06 -0.04 -0.35 -0.29 0.15 14 6 -0.01 0.00 -0.02 0.03 0.01 0.08 -0.01 0.00 -0.01 15 1 -0.01 0.01 0.12 -0.01 -0.12 -0.46 0.01 0.04 0.07 16 1 0.07 -0.03 0.13 -0.18 0.12 -0.41 0.05 -0.02 0.06 17 1 0.10 0.02 0.09 -0.28 -0.15 -0.35 0.06 0.02 0.07 25 26 27 A A A Frequencies -- 1486.8153 1486.8376 1486.9575 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3596 1.3596 1.3598 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.03 0.02 0.00 -0.02 -0.03 0.00 0.00 3 1 0.30 -0.15 0.12 -0.03 -0.12 -0.15 0.19 0.04 0.21 4 1 -0.08 0.21 -0.01 -0.30 0.00 0.12 0.26 0.11 -0.12 5 1 -0.08 -0.17 0.34 0.02 0.05 0.26 -0.07 -0.15 -0.07 6 6 0.00 0.01 0.00 -0.01 -0.02 0.02 0.01 0.02 0.03 7 1 -0.07 -0.05 -0.11 0.18 -0.11 0.09 -0.06 -0.30 -0.29 8 1 0.09 0.00 0.03 -0.08 0.08 -0.35 0.21 0.08 -0.23 9 1 -0.08 -0.13 0.05 0.05 0.39 -0.05 -0.23 -0.05 0.11 10 6 0.01 0.01 0.02 -0.02 0.02 0.00 -0.01 -0.01 -0.02 11 1 -0.28 0.02 -0.05 0.14 -0.07 0.31 0.21 -0.01 0.03 12 1 -0.08 -0.26 -0.21 0.01 0.08 -0.24 0.06 0.19 0.16 13 1 0.19 0.05 -0.06 0.21 -0.37 -0.04 -0.14 -0.03 0.05 14 6 -0.01 -0.03 0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 15 1 0.15 0.39 -0.13 0.00 -0.04 -0.09 -0.02 -0.11 -0.19 16 1 0.24 -0.05 0.13 -0.14 -0.03 0.10 -0.31 -0.07 0.21 17 1 -0.28 0.15 -0.09 -0.05 0.14 0.06 -0.10 0.29 0.14 28 29 30 A A A Frequencies -- 1501.7913 1501.8718 1512.2803 Red. masses -- 1.0344 1.0344 1.1773 Frc consts -- 1.3745 1.3747 1.5864 IR Inten -- 0.0003 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.02 -0.02 0.00 0.01 0.00 -0.06 -0.02 3 1 -0.27 0.13 -0.12 0.11 0.11 0.20 -0.07 0.23 0.15 4 1 0.04 -0.20 0.02 0.32 0.05 -0.13 -0.05 0.28 -0.03 5 1 0.07 0.16 -0.27 -0.04 -0.11 -0.21 0.10 0.26 0.08 6 6 0.01 0.02 -0.02 -0.01 -0.02 -0.02 -0.06 0.02 0.00 7 1 -0.15 0.12 -0.05 0.08 0.23 0.26 0.22 -0.16 0.08 8 1 0.06 -0.08 0.31 -0.20 -0.05 0.14 0.28 0.01 0.04 9 1 -0.01 -0.31 0.03 0.21 0.10 -0.10 0.24 -0.12 -0.10 10 6 -0.02 0.01 -0.01 0.01 0.02 0.02 0.03 0.03 -0.04 11 1 0.18 -0.06 0.26 -0.25 0.00 0.03 -0.17 -0.05 0.22 12 1 0.04 0.13 -0.15 -0.08 -0.24 -0.25 -0.06 -0.20 0.20 13 1 0.11 -0.31 -0.02 0.23 -0.03 -0.08 -0.21 -0.17 0.09 14 6 0.00 -0.02 0.00 0.02 0.00 -0.01 0.02 0.01 0.06 15 1 0.10 0.25 -0.17 -0.06 -0.21 -0.12 0.00 -0.07 -0.28 16 1 0.07 -0.06 0.18 -0.33 -0.04 0.13 -0.11 0.08 -0.25 17 1 -0.24 0.22 -0.02 0.01 0.19 0.15 -0.18 -0.09 -0.21 31 32 33 A A A Frequencies -- 1531.8786 1531.9887 1532.0549 Red. masses -- 1.0581 1.0581 1.0580 Frc consts -- 1.4629 1.4631 1.4632 IR Inten -- 53.4332 53.4154 53.4019 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.02 -0.01 -0.02 -0.04 0.05 -0.01 0.00 2 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.02 0.00 0.00 3 1 -0.15 0.17 0.01 0.21 -0.14 0.06 -0.22 -0.09 -0.27 4 1 0.17 -0.13 -0.04 -0.09 0.20 0.01 -0.33 -0.14 0.15 5 1 0.03 0.07 -0.28 -0.06 -0.12 0.26 0.09 0.23 0.13 6 6 -0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.00 7 1 0.22 -0.08 0.15 0.03 0.30 0.27 -0.06 0.02 -0.03 8 1 -0.16 0.07 -0.30 -0.23 -0.08 0.26 0.02 -0.01 0.06 9 1 0.07 0.39 -0.07 0.27 -0.01 -0.11 -0.03 -0.08 0.02 10 6 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.01 11 1 -0.02 0.05 -0.18 0.31 0.01 -0.04 -0.20 0.06 -0.26 12 1 -0.01 -0.02 0.17 0.09 0.28 0.28 -0.06 -0.18 0.15 13 1 -0.12 0.20 0.02 -0.28 -0.01 0.10 -0.08 0.31 0.00 14 6 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 15 1 0.13 0.35 -0.13 0.04 0.08 -0.11 -0.04 -0.14 -0.23 16 1 0.24 -0.05 0.15 -0.01 -0.03 0.13 -0.32 -0.06 0.21 17 1 -0.27 0.12 -0.13 -0.11 0.13 0.02 -0.07 0.29 0.17 34 35 36 A A A Frequencies -- 3086.3837 3086.3971 3086.4311 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7826 5.7826 5.7827 IR Inten -- 1.0662 1.0667 1.0662 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 3 1 0.11 0.10 -0.13 -0.25 -0.22 0.29 0.07 0.06 -0.08 4 1 0.07 0.01 0.18 -0.16 -0.03 -0.41 0.05 0.01 0.12 5 1 -0.19 0.06 -0.01 0.41 -0.14 0.02 -0.13 0.04 0.00 6 6 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 7 1 0.13 0.13 -0.16 0.20 0.20 -0.24 0.13 0.13 -0.15 8 1 0.00 -0.23 -0.06 0.00 -0.35 -0.09 0.00 -0.24 -0.06 9 1 0.08 0.03 0.22 0.13 0.04 0.34 0.08 0.03 0.23 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 11 1 0.00 -0.05 -0.01 0.00 -0.06 -0.02 -0.02 0.47 0.14 12 1 -0.05 0.02 0.00 -0.07 0.03 0.00 0.46 -0.18 0.02 13 1 0.02 0.00 0.04 0.03 0.01 0.06 -0.19 -0.06 -0.45 14 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.45 -0.17 0.00 -0.01 0.00 0.00 -0.12 0.04 0.00 16 1 -0.01 0.47 0.11 0.00 0.00 0.00 0.00 -0.12 -0.03 17 1 -0.28 -0.26 0.30 0.00 0.00 0.00 0.07 0.06 -0.07 37 38 39 A A A Frequencies -- 3094.9906 3187.4419 3187.5407 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8273 6.6372 6.6376 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.01 0.05 -0.01 0.03 -0.03 -0.01 0.04 3 1 -0.16 -0.15 0.19 0.00 -0.01 0.01 0.27 0.24 -0.31 4 1 -0.11 -0.02 -0.27 -0.14 -0.03 -0.38 -0.09 -0.02 -0.21 5 1 0.27 -0.09 0.01 -0.40 0.13 -0.01 0.23 -0.08 0.01 6 6 0.02 -0.01 0.00 -0.01 -0.04 -0.03 0.01 0.02 0.00 7 1 -0.16 -0.15 0.19 0.04 0.04 -0.06 -0.07 -0.07 0.08 8 1 0.00 0.28 0.07 0.00 0.42 0.11 0.00 -0.20 -0.05 9 1 -0.10 -0.03 -0.27 0.12 0.03 0.33 -0.03 -0.01 -0.08 10 6 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.05 -0.04 11 1 -0.01 0.28 0.08 0.00 0.00 0.00 -0.02 0.48 0.13 12 1 0.27 -0.10 0.01 0.06 -0.02 0.00 -0.16 0.06 -0.01 13 1 -0.11 -0.03 -0.26 0.02 0.01 0.05 0.13 0.03 0.30 14 6 -0.01 0.00 -0.02 -0.02 0.05 0.00 0.02 0.04 -0.01 15 1 0.27 -0.10 0.00 0.34 -0.12 0.00 -0.05 0.03 0.00 16 1 -0.01 0.28 0.07 0.01 -0.43 -0.10 0.01 -0.28 -0.07 17 1 -0.17 -0.15 0.18 -0.05 -0.04 0.05 -0.20 -0.18 0.22 40 41 42 A A A Frequencies -- 3187.5745 3188.4121 3188.4393 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6377 6.6492 6.6493 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.02 -0.01 0.05 3 1 -0.07 -0.06 0.08 0.05 0.05 -0.07 0.23 0.20 -0.26 4 1 0.00 0.00 -0.02 0.10 0.02 0.28 -0.12 -0.03 -0.29 5 1 -0.13 0.04 -0.01 0.38 -0.12 0.01 0.08 -0.03 0.01 6 6 -0.01 -0.03 0.05 -0.02 -0.05 0.00 0.00 0.00 -0.05 7 1 0.26 0.25 -0.30 0.16 0.15 -0.19 -0.16 -0.16 0.18 8 1 0.00 0.11 0.04 0.00 0.38 0.10 0.00 0.10 0.02 9 1 -0.13 -0.05 -0.33 0.03 0.00 0.10 0.13 0.05 0.35 10 6 -0.05 0.02 -0.03 0.03 0.01 0.04 -0.02 0.04 0.01 11 1 0.00 -0.09 -0.03 0.01 -0.15 -0.04 0.01 -0.35 -0.10 12 1 0.44 -0.17 0.02 -0.23 0.09 -0.01 0.29 -0.11 0.02 13 1 0.14 0.05 0.34 -0.15 -0.05 -0.37 -0.03 0.00 -0.05 14 6 0.04 0.01 -0.02 0.03 0.03 -0.02 0.04 -0.03 -0.01 15 1 -0.30 0.11 0.00 -0.12 0.05 0.00 -0.37 0.13 0.00 16 1 0.01 -0.02 -0.01 0.01 -0.25 -0.06 0.00 0.27 0.06 17 1 -0.20 -0.19 0.22 -0.23 -0.20 0.24 -0.06 -0.07 0.07 43 44 45 A A A Frequencies -- 3193.4823 3193.5090 3193.5501 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6622 6.6623 6.6625 IR Inten -- 0.7965 0.7966 0.7959 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.05 0.01 -0.02 0.02 0.01 -0.05 3 1 0.03 0.03 -0.04 0.05 0.05 -0.07 -0.28 -0.25 0.31 4 1 -0.01 0.00 -0.03 0.13 0.03 0.35 0.13 0.03 0.31 5 1 0.05 -0.02 0.00 0.44 -0.15 0.01 -0.14 0.05 -0.01 6 6 0.02 0.05 0.02 0.00 -0.01 -0.02 0.01 0.03 -0.05 7 1 -0.10 -0.10 0.13 -0.02 -0.02 0.02 -0.25 -0.25 0.30 8 1 0.00 -0.45 -0.12 0.00 0.16 0.04 0.00 -0.10 -0.04 9 1 -0.09 -0.02 -0.25 0.08 0.02 0.22 0.12 0.04 0.32 10 6 -0.01 0.05 0.03 -0.05 0.01 -0.03 -0.01 -0.01 -0.01 11 1 0.01 -0.47 -0.13 -0.01 -0.01 -0.01 -0.01 0.09 0.03 12 1 0.24 -0.08 0.02 0.40 -0.15 0.02 0.02 -0.01 0.00 13 1 -0.09 -0.02 -0.21 0.15 0.05 0.38 0.06 0.02 0.14 14 6 -0.01 0.05 0.00 -0.04 0.01 0.01 0.04 0.02 -0.02 15 1 0.26 -0.09 0.00 0.33 -0.12 0.00 -0.22 0.09 0.00 16 1 0.01 -0.44 -0.11 0.00 -0.09 -0.02 0.01 -0.15 -0.04 17 1 -0.10 -0.08 0.11 0.13 0.13 -0.14 -0.23 -0.21 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82657 390.83011 390.83519 X 0.99972 0.00672 -0.02261 Y -0.00719 0.99975 -0.02109 Z 0.02246 0.02124 0.99952 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22161 0.22161 Rotational constants (GHZ): 4.61775 4.61771 4.61765 Zero-point vibrational energy 430814.6 (Joules/Mol) 102.96716 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.56 416.36 416.81 417.27 519.26 (Kelvin) 519.52 655.91 656.14 656.33 1059.08 1352.32 1352.57 1352.78 1549.14 1549.53 1549.62 1703.07 1703.21 1878.74 1878.84 1878.93 2093.17 2093.25 2093.50 2139.19 2139.22 2139.40 2160.74 2160.86 2175.83 2204.03 2204.19 2204.28 4440.61 4440.63 4440.68 4453.00 4586.01 4586.15 4586.20 4587.41 4587.45 4594.70 4594.74 4594.80 Zero-point correction= 0.164089 (Hartree/Particle) Thermal correction to Energy= 0.170731 Thermal correction to Enthalpy= 0.171675 Thermal correction to Gibbs Free Energy= 0.135164 Sum of electronic and zero-point Energies= -214.017183 Sum of electronic and thermal Energies= -214.010540 Sum of electronic and thermal Enthalpies= -214.009596 Sum of electronic and thermal Free Energies= -214.046108 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.135 24.843 76.845 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.358 18.882 12.427 Vibration 1 0.631 1.862 2.289 Vibration 2 0.686 1.693 1.478 Vibration 3 0.686 1.693 1.476 Vibration 4 0.686 1.692 1.474 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.674582D-62 -62.170965 -143.153938 Total V=0 0.201555D+14 13.304394 30.634499 Vib (Bot) 0.307645D-74 -74.511951 -171.570107 Vib (Bot) 1 0.109082D+01 0.037755 0.086934 Vib (Bot) 2 0.661042D+00 -0.179771 -0.413938 Vib (Bot) 3 0.660224D+00 -0.180309 -0.415177 Vib (Bot) 4 0.659388D+00 -0.180859 -0.416443 Vib (Bot) 5 0.507554D+00 -0.294518 -0.678152 Vib (Bot) 6 0.507246D+00 -0.294781 -0.678759 Vib (Bot) 7 0.374368D+00 -0.426701 -0.982516 Vib (Bot) 8 0.374187D+00 -0.426911 -0.983000 Vib (Bot) 9 0.374036D+00 -0.427087 -0.983403 Vib (V=0) 0.919197D+01 0.963409 2.218331 Vib (V=0) 1 0.169996D+01 0.230438 0.530603 Vib (V=0) 2 0.132884D+01 0.123473 0.284307 Vib (V=0) 3 0.132819D+01 0.123260 0.283816 Vib (V=0) 4 0.132752D+01 0.123042 0.283314 Vib (V=0) 5 0.121247D+01 0.083670 0.192658 Vib (V=0) 6 0.121225D+01 0.083592 0.192477 Vib (V=0) 7 0.112462D+01 0.051006 0.117446 Vib (V=0) 8 0.112451D+01 0.050964 0.117350 Vib (V=0) 9 0.112442D+01 0.050929 0.117269 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874640D+05 4.941829 11.378982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002861 -0.000005724 -0.000003718 2 6 0.000001844 0.000102297 -0.000027490 3 1 -0.000037343 -0.000036254 -0.000044490 4 1 -0.000030175 -0.000003352 0.000062984 5 1 0.000063525 -0.000023981 -0.000001675 6 6 0.000090534 -0.000033025 0.000000551 7 1 -0.000038507 -0.000032243 -0.000042961 8 1 0.000003535 0.000064151 -0.000023545 9 1 -0.000022255 -0.000007357 0.000061329 10 6 -0.000062364 -0.000055109 -0.000071661 11 1 0.000000103 0.000067503 -0.000017224 12 1 0.000064269 -0.000025027 -0.000001515 13 1 -0.000020350 -0.000004953 0.000067148 14 6 -0.000034816 -0.000008756 0.000096840 15 1 0.000060847 -0.000028479 0.000007048 16 1 0.000001828 0.000066715 -0.000018988 17 1 -0.000037816 -0.000036407 -0.000042633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102297 RMS 0.000044138 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 --- 0.00129 0.00339 0.00339 0.00340 0.01071 Eigenvalues --- 0.01072 0.01714 0.01716 0.01717 0.05297 Eigenvalues --- 0.06374 0.06376 0.06377 0.06860 0.06861 Eigenvalues --- 0.06863 0.07901 0.07902 0.10820 0.10820 Eigenvalues --- 0.10821 0.11208 0.11209 0.11210 0.13245 Eigenvalues --- 0.13246 0.19578 0.19578 0.19578 0.23928 Eigenvalues --- 0.42113 0.42121 0.42127 0.61866 0.67070 Eigenvalues --- 0.67082 0.67085 0.77856 0.77860 0.77861 Eigenvalues --- 0.90564 0.90572 0.90576 0.94050 0.94050 Angle between quadratic step and forces= 78.98 degrees. Linear search not attempted -- first point. TrRot= -0.000010 0.000001 -0.000001 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00003 0.00000 0.00000 -0.00006 -0.00007 -0.00004 Y1 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 Z1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.02863 0.00000 0.00000 0.00001 0.00001 -0.02862 Y2 2.75946 0.00010 0.00000 0.00013 0.00013 2.75959 Z2 -0.72106 -0.00003 0.00000 -0.00009 -0.00010 -0.72116 X3 1.14296 -0.00004 0.00000 0.00083 0.00082 1.14378 Y3 3.80892 -0.00004 0.00000 -0.00020 -0.00020 3.80872 Z3 0.60967 -0.00004 0.00000 -0.00085 -0.00085 0.60882 X4 0.72026 -0.00003 0.00000 -0.00109 -0.00109 0.71917 Y4 2.95792 0.00000 0.00000 -0.00008 -0.00008 2.95784 Z4 -2.63015 0.00006 0.00000 -0.00034 -0.00034 -2.63049 X5 -1.96919 0.00006 0.00000 0.00033 0.00032 -1.96887 Y5 3.44782 -0.00002 0.00000 0.00032 0.00032 3.44815 Z5 -0.64865 0.00000 0.00000 0.00095 0.00094 -0.64771 X6 2.67721 0.00009 0.00000 0.00006 0.00005 2.67727 Y6 -0.97942 -0.00003 0.00000 -0.00004 -0.00005 -0.97946 Z6 -0.09364 0.00000 0.00000 0.00007 0.00008 -0.09357 X7 3.82892 -0.00004 0.00000 -0.00035 -0.00036 3.82856 Y7 0.09920 -0.00003 0.00000 -0.00067 -0.00068 0.09853 Z7 1.23112 -0.00004 0.00000 0.00065 0.00066 1.23177 X8 2.67733 0.00000 0.00000 -0.00006 -0.00007 2.67726 Y8 -2.97195 0.00006 0.00000 -0.00010 -0.00011 -2.97206 Z8 0.43044 -0.00002 0.00000 -0.00090 -0.00090 0.42954 X9 3.40391 -0.00002 0.00000 0.00033 0.00033 3.40423 Y9 -0.75281 -0.00001 0.00000 0.00078 0.00077 -0.75204 Z9 -2.00817 0.00006 0.00000 0.00047 0.00048 -2.00769 X10 -1.61718 -0.00006 0.00000 -0.00007 -0.00008 -1.61726 Y10 -1.47696 -0.00006 0.00000 -0.00007 -0.00007 -1.47703 Z10 -1.82718 -0.00007 0.00000 -0.00015 -0.00015 -1.82733 X11 -1.58345 0.00000 0.00000 -0.00061 -0.00062 -1.58407 Y11 -3.46592 0.00007 0.00000 0.00024 0.00024 -3.46568 Z11 -1.29075 -0.00002 0.00000 0.00028 0.00027 -1.29047 X12 -3.54544 0.00006 0.00000 0.00028 0.00027 -3.54517 Y12 -0.75595 -0.00003 0.00000 0.00036 0.00036 -0.75558 Z12 -1.74464 0.00000 0.00000 -0.00073 -0.00074 -1.74538 X13 -0.85752 -0.00002 0.00000 0.00050 0.00050 -0.85702 Y13 -1.24537 0.00000 0.00000 -0.00059 -0.00059 -1.24597 Z13 -3.72827 0.00007 0.00000 0.00024 0.00023 -3.72804 X14 -1.03141 -0.00003 0.00000 -0.00005 -0.00006 -1.03147 Y14 -0.30307 -0.00001 0.00000 0.00000 0.00001 -0.30307 Z14 2.64188 0.00010 0.00000 0.00016 0.00016 2.64204 X15 -2.96389 0.00006 0.00000 -0.00017 -0.00019 -2.96408 Y15 0.40973 -0.00003 0.00000 -0.00087 -0.00087 0.40887 Z15 2.68936 0.00001 0.00000 0.00012 0.00011 2.68947 X16 -1.00322 0.00000 0.00000 0.00081 0.00079 -1.00243 Y16 -2.30106 0.00007 0.00000 0.00026 0.00026 -2.30080 Z16 3.14398 -0.00002 0.00000 0.00032 0.00031 3.14430 X17 0.14911 -0.00004 0.00000 -0.00052 -0.00054 0.14857 Y17 0.76950 -0.00004 0.00000 0.00055 0.00055 0.77005 Z17 3.94604 -0.00004 0.00000 -0.00016 -0.00016 3.94588 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-9.913763D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|MS72 15|03-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity integral=grid=ultrafine||[N(CH3)4]+ freq analysis||1,1|N,0.000016 ,-0.000004,0.000004|C,-0.015149,1.460241,-0.381569|H,0.604829,2.015596 ,0.322626|H,0.381147,1.565264,-1.391816|H,-1.042049,1.82451,-0.343252| C,1.416721,-0.518286,-0.049554|H,2.026178,0.052497,0.65148|H,1.416781, -1.572689,0.227778|H,1.80127,-0.39837,-1.062678|C,-0.855775,-0.781575, -0.966903|H,-0.837928,-1.834088,-0.683033|H,-1.876165,-0.400029,-0.923 226|H,-0.453781,-0.659024,-1.972918|C,-0.545797,-0.160378,1.398024|H,- 1.568424,0.216821,1.423147|H,-0.530881,-1.21767,1.663723|H,0.078908,0. 4072,2.088152||Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812715|RMSD =5.490e-009|RMSF=4.414e-005|ZeroPoint=0.1640886|Thermal=0.1707312|Dipo le=0.0000039,-0.0000027,-0.0000146|DipoleDeriv=-0.3631763,0.0000318,0. 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File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:03:53 2018.