Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7736. 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-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NMe3_freq8.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.65446 1.16077 -0.70896 H -0.4316 2.07827 -0.164 H -0.25936 1.22314 -1.72308 H -1.73161 0.9952 -0.73713 C 1.49324 0.21564 0.04583 H 1.69992 1.14041 0.58484 H 1.95604 -0.62745 0.55912 H 1.87133 0.28526 -0.9743 C -0.30115 -1.27839 -0.74388 H 0.1759 -2.10972 -0.22449 H -1.38107 -1.425 -0.77095 H 0.09046 -1.19726 -1.75803 C -0.53763 -0.09802 1.40701 H -0.31553 0.82945 1.93515 H -1.61568 -0.25393 1.36287 H -0.05882 -0.93835 1.91005 N 0.00001 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654463 1.160769 -0.708959 2 1 0 -0.431597 2.078268 -0.163999 3 1 0 -0.259362 1.223142 -1.723084 4 1 0 -1.731606 0.995196 -0.737130 5 6 0 1.493238 0.215640 0.045827 6 1 0 1.699916 1.140408 0.584841 7 1 0 1.956038 -0.627454 0.559120 8 1 0 1.871331 0.285258 -0.974304 9 6 0 -0.301151 -1.278391 -0.743878 10 1 0 0.175901 -2.109723 -0.224493 11 1 0 -1.381074 -1.424996 -0.770953 12 1 0 0.090455 -1.197264 -1.758031 13 6 0 -0.537625 -0.098018 1.407008 14 1 0 -0.315528 0.829454 1.935147 15 1 0 -1.615679 -0.253929 1.362869 16 1 0 -0.058824 -0.938347 1.910052 17 7 0 0.000005 -0.000002 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090158 1.786519 0.000000 4 H 1.090158 1.786490 1.786496 0.000000 5 C 2.464871 2.686708 2.686208 3.408863 0.000000 6 H 2.686528 2.446158 3.028553 3.680222 1.090160 7 H 3.408883 3.680303 3.679831 4.232254 1.090166 8 H 2.686366 3.029019 2.445435 3.679867 1.090169 9 C 2.464863 3.408876 2.686682 2.686158 2.464872 10 H 3.408860 4.232255 3.680111 3.679932 2.686217 11 H 2.686631 3.680049 3.029427 2.445679 3.408883 12 H 2.686219 3.680025 2.445804 3.028040 2.686634 13 C 2.464855 2.686173 3.408866 2.686640 2.464873 14 H 2.686251 2.445286 3.679782 3.028830 2.686621 15 H 2.686592 3.028617 3.680277 2.446170 3.408880 16 H 3.408855 3.679757 4.232249 3.680266 2.686246 17 N 1.509416 2.128939 2.128934 2.128909 1.509419 6 7 8 9 10 6 H 0.000000 7 H 1.786504 0.000000 8 H 1.786504 1.786507 0.000000 9 C 3.408864 2.686340 2.686591 0.000000 10 H 3.679809 2.445416 3.028636 1.090162 0.000000 11 H 4.232254 3.679876 3.680280 1.090165 1.786516 12 H 3.680234 3.028906 2.446144 1.090157 1.786511 13 C 2.686307 2.686554 3.408903 2.464855 2.686610 14 H 2.445820 3.029198 3.680137 3.408870 3.680259 15 H 3.680037 3.680040 4.232297 2.686241 3.028770 16 H 3.028295 2.445678 3.679975 2.686577 2.446119 17 N 2.128914 2.128939 2.128966 1.509412 2.128910 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686222 3.408856 0.000000 14 H 3.679798 4.232254 1.090166 0.000000 15 H 2.445329 3.679781 1.090164 1.786509 0.000000 16 H 3.028690 3.680238 1.090164 1.786518 1.786515 17 N 2.128932 2.128915 1.509415 2.128935 2.128928 16 17 16 H 0.000000 17 N 2.128911 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 6 0 0.639500 -1.147843 -0.742849 2 1 0 0.416420 -2.076485 -0.217192 3 1 0 0.233423 -1.183925 -1.753910 4 1 0 1.717337 -0.988352 -0.778556 5 6 0 -1.494039 -0.207373 0.056597 6 1 0 -1.701042 -1.143242 0.575967 7 1 0 -1.945990 0.626294 0.594372 8 1 0 -1.883220 -0.250662 -0.960818 9 6 0 0.301611 1.293613 -0.716887 10 1 0 -0.164602 2.115466 -0.173146 11 1 0 1.382117 1.434099 -0.751972 12 1 0 -0.101093 1.238761 -1.728452 13 6 0 0.552929 0.061603 1.403137 14 1 0 0.330378 -0.876618 1.911737 15 1 0 1.631448 0.211805 1.351232 16 1 0 0.084854 0.892846 1.930772 17 7 0 -0.000005 0.000002 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175089 4.6174741 4.6174558 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 213.0909781709 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -214.181270994 A.U. after 12 cycles NFock= 12 Conv=0.34D-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=43403637. 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 1.65D+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 1.90D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.56D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.61D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.59D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.43D-13 1.28D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.35D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54825 0.62480 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73118 0.73119 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27496 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63902 1.69275 1.69275 Alpha virt. eigenvalues -- 1.69278 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86859 1.86859 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92365 1.92366 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21819 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44141 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47242 2.47843 2.47844 2.47845 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71267 2.71268 2.75277 Alpha virt. eigenvalues -- 2.75278 2.75278 2.95984 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20525 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32454 3.32455 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33176 4.33176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 -0.13376 -0.42934 -0.69400 0.54968 2 2S -0.00003 -0.00683 -0.02182 -0.03513 0.02704 3 2PX -0.00011 0.00019 0.00017 0.00024 -0.00019 4 2PY 0.00020 -0.00006 -0.00024 -0.00054 0.00031 5 2PZ 0.00013 -0.00001 -0.00031 -0.00025 0.00021 6 3S -0.00017 0.00256 0.00781 0.01208 -0.00648 7 3PX 0.00003 -0.00153 -0.00038 -0.00022 0.00002 8 3PY -0.00005 -0.00017 0.00002 0.00160 0.00026 9 3PZ -0.00003 -0.00035 0.00156 0.00000 0.00002 10 4XX 0.00006 0.00127 0.00377 0.00608 -0.00505 11 4YY 0.00016 0.00113 0.00372 0.00625 -0.00503 12 4ZZ 0.00007 0.00110 0.00385 0.00608 -0.00504 13 4XY -0.00010 -0.00006 -0.00003 -0.00005 0.00000 14 4XZ -0.00006 -0.00005 -0.00003 -0.00002 0.00000 15 4YZ 0.00011 -0.00001 0.00010 0.00004 0.00000 16 2 H 1S -0.00002 -0.00006 -0.00015 0.00008 -0.00013 17 2S -0.00004 -0.00059 -0.00176 -0.00131 0.00130 18 3PX 0.00002 0.00010 0.00002 0.00005 -0.00002 19 3PY -0.00005 0.00002 0.00002 0.00008 -0.00007 20 3PZ -0.00002 0.00003 -0.00010 -0.00010 0.00003 21 3 H 1S -0.00002 -0.00012 0.00008 -0.00006 -0.00015 22 2S -0.00004 -0.00092 -0.00059 -0.00205 0.00120 23 3PX 0.00001 0.00008 0.00009 0.00005 -0.00003 24 3PY -0.00004 0.00002 0.00001 -0.00009 -0.00002 25 3PZ -0.00004 -0.00001 0.00006 0.00011 -0.00007 26 4 H 1S -0.00002 0.00014 -0.00001 -0.00006 -0.00016 27 2S -0.00004 0.00042 -0.00108 -0.00205 0.00115 28 3PX 0.00004 -0.00003 -0.00008 -0.00011 0.00008 29 3PY -0.00003 -0.00001 -0.00001 -0.00011 0.00000 30 3PZ -0.00002 0.00003 -0.00009 0.00001 0.00000 31 5 C 1S 0.00000 0.86175 0.27498 -0.01166 0.40946 32 2S -0.00003 0.04357 0.01384 -0.00058 0.01994 33 2PX 0.00027 0.00078 0.00024 0.00001 0.00029 34 2PY 0.00004 0.00011 0.00003 -0.00015 0.00004 35 2PZ -0.00001 0.00001 -0.00016 0.00000 0.00000 36 3S -0.00017 -0.01480 -0.00447 0.00018 -0.00403 37 3PX -0.00007 -0.00155 -0.00034 -0.00020 0.00046 38 3PY -0.00001 -0.00021 -0.00002 0.00156 0.00007 39 3PZ 0.00000 -0.00036 0.00153 -0.00002 -0.00014 40 4XX 0.00027 -0.00775 -0.00247 0.00008 -0.00378 41 4YY 0.00002 -0.00756 -0.00247 0.00014 -0.00381 42 4ZZ 0.00001 -0.00758 -0.00240 0.00010 -0.00381 43 4XY 0.00004 -0.00003 0.00000 0.00012 0.00001 44 4XZ -0.00001 -0.00003 0.00013 0.00001 -0.00001 45 4YZ 0.00000 0.00000 0.00002 -0.00005 0.00000 46 6 H 1S -0.00002 0.00003 -0.00009 0.00014 -0.00014 47 2S -0.00004 0.00234 0.00032 0.00069 0.00089 48 3PX -0.00005 0.00005 0.00000 0.00003 -0.00003 49 3PY -0.00002 -0.00013 -0.00009 -0.00002 -0.00004 50 3PZ 0.00001 0.00010 -0.00005 -0.00005 0.00003 51 7 H 1S -0.00002 0.00003 -0.00009 -0.00014 -0.00015 52 2S -0.00004 0.00234 0.00028 -0.00073 0.00088 53 3PX -0.00005 0.00002 -0.00002 -0.00002 -0.00004 54 3PY 0.00001 0.00014 0.00008 -0.00003 0.00003 55 3PZ 0.00001 0.00011 -0.00005 0.00005 0.00003 56 8 H 1S -0.00002 -0.00004 0.00015 0.00000 -0.00017 57 2S -0.00004 0.00201 0.00148 -0.00005 0.00078 58 3PX -0.00005 0.00001 0.00003 0.00001 -0.00004 59 3PY -0.00001 0.00000 0.00000 -0.00010 -0.00001 60 3PZ -0.00001 -0.00017 -0.00005 0.00000 -0.00004 61 9 C 1S 0.00000 -0.12874 -0.39513 0.70996 0.55612 62 2S -0.00003 -0.00657 -0.02009 0.03595 0.02737 63 2PX -0.00005 0.00017 0.00009 -0.00009 -0.00010 64 2PY -0.00023 0.00010 0.00025 -0.00060 -0.00036 65 2PZ 0.00013 -0.00001 -0.00029 0.00025 0.00021 66 3S -0.00017 0.00247 0.00722 -0.01240 -0.00659 67 3PX 0.00001 -0.00152 -0.00037 -0.00019 0.00008 68 3PY 0.00006 -0.00023 -0.00008 0.00161 -0.00023 69 3PZ -0.00003 -0.00035 0.00156 -0.00004 0.00001 70 4XX 0.00002 0.00119 0.00345 -0.00621 -0.00510 71 4YY 0.00020 0.00113 0.00343 -0.00640 -0.00509 72 4ZZ 0.00007 0.00106 0.00354 -0.00622 -0.00510 73 4XY 0.00005 0.00010 0.00004 0.00000 -0.00001 74 4XZ -0.00003 -0.00005 0.00000 0.00001 0.00000 75 4YZ -0.00012 0.00000 -0.00011 0.00004 0.00000 76 10 H 1S -0.00002 -0.00006 -0.00015 -0.00007 -0.00013 77 2S -0.00004 -0.00058 -0.00169 0.00139 0.00131 78 3PX 0.00000 0.00010 0.00002 -0.00008 -0.00003 79 3PY 0.00005 0.00001 -0.00001 0.00006 0.00006 80 3PZ -0.00001 0.00003 -0.00010 0.00010 0.00003 81 11 H 1S -0.00002 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0.00020 0.00000 128 3PY 0.00000 0.00002 0.00013 0.00000 0.00120 129 3PZ -0.00262 0.00314 0.00000 0.00084 0.00001 130 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 131 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 132 4ZZ -0.00001 0.00001 0.00000 0.00002 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 134 4XZ -0.00003 0.00002 0.00000 -0.00001 0.00000 135 4YZ 0.00000 0.00000 0.00003 0.00000 -0.00013 106 107 108 109 110 106 14 H 1S 0.21394 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00013 109 3PY 0.00000 0.00000 0.00000 0.00039 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 15 H 1S -0.00040 -0.00527 0.00007 0.00001 0.00000 112 2S -0.00527 -0.01262 0.00023 -0.00004 -0.00002 113 3PX 0.00002 -0.00005 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00017 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00005 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00001 0.00008 0.00000 117 2S -0.00527 -0.01262 0.00002 0.00014 0.00000 118 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 119 3PY 0.00009 0.00019 0.00000 0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 124 2PY -0.00006 -0.00109 0.00000 0.00000 0.00000 125 2PZ -0.00023 -0.00361 0.00000 0.00000 0.00002 126 3S -0.00204 -0.00465 0.00001 -0.00003 0.00003 127 3PX -0.00019 -0.00030 -0.00001 0.00000 0.00002 128 3PY -0.00030 -0.00217 0.00000 0.00000 0.00000 129 3PZ -0.00369 -0.01013 0.00002 -0.00004 0.00019 130 4XX -0.00001 -0.00016 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00018 0.00000 0.00000 0.00000 132 4ZZ 0.00006 0.00012 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00024 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09196 0.10134 113 3PX 0.00000 0.00000 0.00050 114 3PY 0.00000 0.00000 0.00000 0.00014 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 116 16 H 1S -0.00040 -0.00527 0.00004 0.00003 0.00002 117 2S -0.00527 -0.01263 0.00001 0.00011 0.00005 118 3PX 0.00009 0.00025 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00019 -0.00320 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.00006 0.00000 0.00000 0.00000 125 2PZ -0.00010 -0.00151 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00466 -0.00004 0.00000 0.00005 127 3PX -0.00188 -0.00746 0.00001 0.00000 0.00007 128 3PY -0.00003 -0.00013 0.00000 0.00000 0.00000 129 3PZ -0.00227 -0.00502 0.00001 0.00000 0.00008 130 4XX 0.00007 0.00067 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00009 0.00000 0.00000 0.00000 132 4ZZ -0.00002 -0.00037 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00008 0.00015 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09196 0.10133 118 3PX 0.00000 0.00000 0.00018 119 3PY 0.00000 0.00000 0.00000 0.00034 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PY -0.00006 -0.00108 0.00000 0.00000 0.00000 125 2PZ -0.00023 -0.00370 0.00000 0.00000 0.00002 126 3S -0.00204 -0.00466 0.00000 -0.00002 0.00003 127 3PX -0.00004 -0.00002 -0.00001 0.00000 0.00000 128 3PY -0.00040 -0.00225 0.00000 0.00000 0.00001 129 3PZ -0.00374 -0.01034 0.00001 -0.00003 0.00020 130 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00016 0.00000 0.00000 0.00000 132 4ZZ 0.00007 0.00015 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00022 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53112 124 2PY 0.00000 0.00000 0.00000 0.53114 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15963 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64199 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18055 129 3PZ 0.00000 0.00000 0.00000 0.18057 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00161 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00014 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00013 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00150 132 4ZZ -0.00010 0.00149 133 4XY 0.00000 0.00000 0.00107 134 4XZ 0.00000 0.00000 0.00000 0.00108 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69480 3 2PX 0.72885 4 2PY 0.64619 5 2PZ 0.71585 6 3S 0.60780 7 3PX 0.30740 8 3PY 0.21088 9 3PZ 0.29223 10 4XX -0.00689 11 4YY -0.00631 12 4ZZ -0.00825 13 4XY 0.00613 14 4XZ 0.00518 15 4YZ 0.00975 16 2 H 1S 0.52577 17 2S 0.28073 18 3PX 0.00225 19 3PY 0.00656 20 3PZ 0.00305 21 3 H 1S 0.52577 22 2S 0.28072 23 3PX 0.00269 24 3PY 0.00179 25 3PZ 0.00738 26 4 H 1S 0.52577 27 2S 0.28072 28 3PX 0.00804 29 3PY 0.00173 30 3PZ 0.00209 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.56298 34 2PY 0.76214 35 2PZ 0.76576 36 3S 0.60779 37 3PX 0.11376 38 3PY 0.34625 39 3PZ 0.35050 40 4XX -0.00134 41 4YY -0.00860 42 4ZZ -0.00880 43 4XY 0.00577 44 4XZ 0.00592 45 4YZ 0.00665 46 6 H 1S 0.52577 47 2S 0.28073 48 3PX 0.00181 49 3PY 0.00649 50 3PZ 0.00357 51 7 H 1S 0.52577 52 2S 0.28074 53 3PX 0.00283 54 3PY 0.00537 55 3PZ 0.00366 56 8 H 1S 0.52577 57 2S 0.28073 58 3PX 0.00252 59 3PY 0.00229 60 3PZ 0.00706 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.75778 64 2PY 0.61381 65 2PZ 0.71931 66 3S 0.60776 67 3PX 0.34115 68 3PY 0.17309 69 3PZ 0.29620 70 4XX -0.00719 71 4YY -0.00511 72 4ZZ -0.00830 73 4XY 0.00541 74 4XZ 0.00449 75 4YZ 0.01029 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00316 79 3PY 0.00555 80 3PZ 0.00316 81 11 H 1S 0.52577 82 2S 0.28075 83 3PX 0.00793 84 3PY 0.00183 85 3PZ 0.00210 86 12 H 1S 0.52577 87 2S 0.28075 88 3PX 0.00291 89 3PY 0.00156 90 3PZ 0.00738 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.73824 94 2PY 0.76571 95 2PZ 0.58694 96 3S 0.60777 97 3PX 0.31832 98 3PY 0.35042 99 3PZ 0.14172 100 4XX -0.00701 101 4YY -0.00862 102 4ZZ -0.00410 103 4XY 0.00378 104 4XZ 0.00711 105 4YZ 0.00843 106 14 H 1S 0.52577 107 2S 0.28074 108 3PX 0.00230 109 3PY 0.00634 110 3PZ 0.00322 111 15 H 1S 0.52577 112 2S 0.28074 113 3PX 0.00802 114 3PY 0.00240 115 3PZ 0.00144 116 16 H 1S 0.52577 117 2S 0.28075 118 3PX 0.00299 119 3PY 0.00554 120 3PZ 0.00334 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82471 124 2PY 0.82472 125 2PZ 0.82471 126 3S 0.88667 127 3PX 0.41426 128 3PY 0.41424 129 3PZ 0.41426 130 4XX -0.00222 131 4YY -0.00291 132 4ZZ -0.00300 133 4XY 0.00949 134 4XZ 0.00967 135 4YZ 0.01105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928784 0.390120 0.390118 0.390124 -0.045928 -0.002989 2 H 0.390120 0.499884 -0.023033 -0.023038 -0.002987 0.003153 3 H 0.390118 -0.023033 0.499875 -0.023032 -0.002991 -0.000389 4 H 0.390124 -0.023038 -0.023032 0.499877 0.003862 0.000010 5 C -0.045928 -0.002987 -0.002991 0.003862 4.928706 0.390120 6 H -0.002989 0.003153 -0.000389 0.000010 0.390120 0.499886 7 H 0.003863 0.000010 0.000011 -0.000192 0.390118 -0.023039 8 H -0.002993 -0.000389 0.003157 0.000011 0.390122 -0.023033 9 C -0.045922 0.003862 -0.002991 -0.002988 -0.045920 0.003863 10 H 0.003862 -0.000192 0.000010 0.000011 -0.002991 0.000011 11 H -0.002992 0.000010 -0.000388 0.003155 0.003862 -0.000192 12 H -0.002988 0.000011 0.003155 -0.000390 -0.002987 0.000010 13 C -0.045925 -0.002991 0.003862 -0.002987 -0.045921 -0.002988 14 H -0.002993 0.003157 0.000011 -0.000389 -0.002991 0.003155 15 H -0.002989 -0.000389 0.000010 0.003153 0.003862 0.000011 16 H 0.003863 0.000011 -0.000192 0.000010 -0.002989 -0.000389 17 N 0.240671 -0.028842 -0.028835 -0.028843 0.240715 -0.028839 7 8 9 10 11 12 1 C 0.003863 -0.002993 -0.045922 0.003862 -0.002992 -0.002988 2 H 0.000010 -0.000389 0.003862 -0.000192 0.000010 0.000011 3 H 0.000011 0.003157 -0.002991 0.000010 -0.000388 0.003155 4 H -0.000192 0.000011 -0.002988 0.000011 0.003155 -0.000390 5 C 0.390118 0.390122 -0.045920 -0.002991 0.003862 -0.002987 6 H -0.023039 -0.023033 0.003863 0.000011 -0.000192 0.000010 7 H 0.499907 -0.023038 -0.002993 0.003158 0.000011 -0.000389 8 H -0.023038 0.499876 -0.002987 -0.000389 0.000010 0.003153 9 C -0.002993 -0.002987 4.928678 0.390128 0.390122 0.390121 10 H 0.003158 -0.000389 0.390128 0.499893 -0.023035 -0.023037 11 H 0.000011 0.000010 0.390122 -0.023035 0.499906 -0.023042 12 H -0.000389 0.003153 0.390121 -0.023037 -0.023042 0.499915 13 C -0.002991 0.003862 -0.045937 -0.002989 -0.002992 0.003863 14 H -0.000388 0.000010 0.003862 0.000010 0.000011 -0.000192 15 H 0.000010 -0.000192 -0.002990 -0.000389 0.003158 0.000011 16 H 0.003156 0.000011 -0.002988 0.003154 -0.000389 0.000010 17 N -0.028838 -0.028830 0.240676 -0.028836 -0.028833 -0.028842 13 14 15 16 17 1 C -0.045925 -0.002993 -0.002989 0.003863 0.240671 2 H -0.002991 0.003157 -0.000389 0.000011 -0.028842 3 H 0.003862 0.000011 0.000010 -0.000192 -0.028835 4 H -0.002987 -0.000389 0.003153 0.000010 -0.028843 5 C -0.045921 -0.002991 0.003862 -0.002989 0.240715 6 H -0.002988 0.003155 0.000011 -0.000389 -0.028839 7 H -0.002991 -0.000388 0.000010 0.003156 -0.028838 8 H 0.003862 0.000010 -0.000192 0.000011 -0.028830 9 C -0.045937 0.003862 -0.002990 -0.002988 0.240676 10 H -0.002989 0.000010 -0.000389 0.003154 -0.028836 11 H -0.002992 0.000011 0.003158 -0.000389 -0.028833 12 H 0.003863 -0.000192 0.000011 0.000010 -0.028842 13 C 4.928687 0.390122 0.390121 0.390124 0.240694 14 H 0.390122 0.499889 -0.023036 -0.023034 -0.028828 15 H 0.390121 -0.023036 0.499909 -0.023042 -0.028840 16 H 0.390124 -0.023034 -0.023042 0.499905 -0.028842 17 N 0.240694 -0.028828 -0.028840 -0.028842 6.780300 Mulliken charges: 1 1 C -0.195686 2 H 0.181644 3 H 0.181643 4 H 0.181646 5 C -0.195661 6 H 0.181640 7 H 0.181625 8 H 0.181640 9 C -0.195596 10 H 0.181621 11 H 0.181618 12 H 0.181618 13 C -0.195614 14 H 0.181625 15 H 0.181623 16 H 0.181622 17 N -0.397008 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349247 5 C 0.349244 9 C 0.349261 13 C 0.349255 17 N -0.397008 APT charges: 1 1 C 0.190846 2 H 0.049998 3 H 0.049965 4 H 0.049960 5 C 0.190796 6 H 0.049987 7 H 0.049937 8 H 0.049976 9 C 0.190915 10 H 0.049940 11 H 0.049950 12 H 0.049977 13 C 0.190860 14 H 0.049949 15 H 0.049998 16 H 0.049955 17 N -0.363008 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340769 5 C 0.340695 9 C 0.340782 13 C 0.340762 17 N -0.363008 Electronic spatial extent (au): = 447.1180 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8375 YY= -25.8377 ZZ= -25.8378 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0001 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0730 YYY= 0.2393 ZZZ= 0.7390 XYY= 0.4794 XXY= -0.2950 XXZ= 0.0691 XZZ= 0.5931 YZZ= 0.0547 YYZ= -0.8085 XYZ= 0.1224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.8769 YYYY= -171.8349 ZZZZ= -172.2193 XXXY= 1.8178 XXXZ= -0.6871 YYYX= -1.2526 YYYZ= -1.7816 ZZZX= 4.7874 ZZZY= 0.6820 XXYY= -60.2818 XXZZ= -59.8964 YYZZ= -56.9369 XXYZ= 1.1000 YYXZ= -4.0996 ZZXY= -0.5654 N-N= 2.130909781709D+02 E-N=-9.116426301313D+02 KE= 2.120121595847D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648799 21.960531 2 O -10.414344 15.884857 3 O -10.414341 15.884835 4 O -10.414339 15.884877 5 O -10.414322 15.881009 6 O -1.196458 1.779472 7 O -0.925561 1.425109 8 O -0.925559 1.425115 9 O -0.925558 1.425119 10 O -0.807463 1.477464 11 O -0.698965 1.209847 12 O -0.698963 1.209852 13 O -0.698963 1.209844 14 O -0.622469 1.005202 15 O -0.622466 1.005209 16 O -0.580346 1.123506 17 O -0.580343 1.123507 18 O -0.580343 1.123507 19 O -0.579345 1.322411 20 O -0.579343 1.322400 21 O -0.579342 1.322408 22 V -0.133016 1.097694 23 V -0.068623 1.894020 24 V -0.066626 1.237240 25 V -0.066624 1.237181 26 V -0.066622 1.237223 27 V -0.026309 1.422572 28 V -0.026307 1.422558 29 V -0.026305 1.422535 30 V -0.011621 0.925575 31 V -0.011619 0.925595 32 V -0.004255 1.250871 33 V -0.004251 1.250930 34 V -0.004248 1.250938 35 V 0.038868 1.082425 36 V 0.038870 1.082424 37 V 0.038871 1.082418 38 V 0.291640 1.860670 39 V 0.291645 1.860709 40 V 0.291652 1.860696 41 V 0.296798 1.612223 42 V 0.296805 1.612208 43 V 0.371317 2.562105 44 V 0.448441 1.799436 45 V 0.448442 1.799440 46 V 0.448445 1.799427 47 V 0.548239 2.690289 48 V 0.548241 2.690282 49 V 0.548252 2.690258 50 V 0.624800 2.184614 51 V 0.624806 2.184704 52 V 0.624809 2.184702 53 V 0.678514 2.039098 54 V 0.678516 2.038967 55 V 0.678522 2.038909 56 V 0.679681 2.465201 57 V 0.730026 2.008277 58 V 0.731183 2.542680 59 V 0.731190 2.542683 60 V 0.731194 2.542655 61 V 0.738255 2.409636 62 V 0.738259 2.409637 63 V 0.779157 2.515061 64 V 0.779161 2.515047 65 V 0.779164 2.515061 66 V 1.035897 2.366867 67 V 1.035902 2.366871 68 V 1.274930 2.475874 69 V 1.274961 2.475885 70 V 1.274963 2.475882 71 V 1.302847 2.559935 72 V 1.302849 2.559940 73 V 1.302851 2.559941 74 V 1.588207 3.270612 75 V 1.618798 3.118252 76 V 1.618805 3.118223 77 V 1.618807 3.118234 78 V 1.639006 2.948482 79 V 1.639016 2.948490 80 V 1.692747 3.372725 81 V 1.692755 3.372681 82 V 1.692778 3.372696 83 V 1.822265 2.892484 84 V 1.822269 2.892480 85 V 1.822274 2.892473 86 V 1.836604 2.834265 87 V 1.868579 3.234776 88 V 1.868588 3.234804 89 V 1.868591 3.234797 90 V 1.905980 3.698749 91 V 1.913211 3.202570 92 V 1.913216 3.202562 93 V 1.913221 3.202577 94 V 1.923654 3.138793 95 V 1.923661 3.138795 96 V 2.104973 3.465575 97 V 2.104977 3.465585 98 V 2.104982 3.465589 99 V 2.218194 3.347316 100 V 2.218195 3.347318 101 V 2.218205 3.347335 102 V 2.407200 3.679663 103 V 2.407210 3.679679 104 V 2.441408 3.627998 105 V 2.441413 3.628005 106 V 2.441418 3.627991 107 V 2.472416 3.568739 108 V 2.478429 3.769134 109 V 2.478436 3.769093 110 V 2.478447 3.769094 111 V 2.664089 3.788459 112 V 2.664093 3.788463 113 V 2.664102 3.788475 114 V 2.712668 4.020616 115 V 2.712675 4.020630 116 V 2.752774 4.201833 117 V 2.752776 4.201835 118 V 2.752781 4.201848 119 V 2.959837 4.909518 120 V 3.037600 4.951367 121 V 3.037608 4.951381 122 V 3.037615 4.951392 123 V 3.205249 5.056653 124 V 3.205249 5.056638 125 V 3.205254 5.056649 126 V 3.233265 5.099085 127 V 3.233271 5.099083 128 V 3.233274 5.099094 129 V 3.324540 5.147183 130 V 3.324546 5.147183 131 V 3.963251 10.541334 132 V 4.311304 10.095358 133 V 4.331751 10.115397 134 V 4.331756 10.115396 135 V 4.331764 10.115392 Total kinetic energy from orbitals= 2.120121595847D+02 Exact polarizability: 47.615 0.000 47.614 0.000 0.001 47.614 Approx polarizability: 63.537 0.000 63.536 0.000 0.000 63.536 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11516 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10844 4 C 1 S Ryd( 4S) 0.00001 4.13162 5 C 1 px Val( 2p) 1.19640 -0.29443 6 C 1 px Ryd( 3p) 0.00310 0.50196 7 C 1 py Val( 2p) 0.99342 -0.27868 8 C 1 py Ryd( 3p) 0.00318 0.45130 9 C 1 pz Val( 2p) 1.16449 -0.29195 10 C 1 pz Ryd( 3p) 0.00312 0.49401 11 C 1 dxy Ryd( 3d) 0.00062 1.95742 12 C 1 dxz Ryd( 3d) 0.00055 2.01829 13 C 1 dyz Ryd( 3d) 0.00096 2.10076 14 C 1 dx2y2 Ryd( 3d) 0.00092 2.24796 15 C 1 dz2 Ryd( 3d) 0.00071 2.17932 16 H 2 S Val( 1S) 0.72993 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00006 2.17963 19 H 2 py Ryd( 2p) 0.00034 2.63018 20 H 2 pz Ryd( 2p) 0.00010 2.29276 21 H 3 S Val( 1S) 0.72993 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00008 2.23987 24 H 3 py Ryd( 2p) 0.00006 2.12651 25 H 3 pz Ryd( 2p) 0.00036 2.73621 26 H 4 S Val( 1S) 0.72993 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00039 2.81643 29 H 4 py Ryd( 2p) 0.00005 2.13353 30 H 4 pz Ryd( 2p) 0.00006 2.15264 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10843 34 C 5 S Ryd( 4S) 0.00001 4.13162 35 C 5 px Val( 2p) 0.78910 -0.26284 36 C 5 px Ryd( 3p) 0.00325 0.40026 37 C 5 py Val( 2p) 1.27815 -0.30077 38 C 5 py Ryd( 3p) 0.00307 0.52239 39 C 5 pz Val( 2p) 1.28705 -0.30147 40 C 5 pz Ryd( 3p) 0.00307 0.52461 41 C 5 dxy Ryd( 3d) 0.00045 1.99476 42 C 5 dxz Ryd( 3d) 0.00045 2.02313 43 C 5 dyz Ryd( 3d) 0.00072 2.19792 44 C 5 dx2y2 Ryd( 3d) 0.00128 2.14094 45 C 5 dz2 Ryd( 3d) 0.00087 2.14696 46 H 6 S Val( 1S) 0.72993 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00008 2.12513 49 H 6 py Ryd( 2p) 0.00029 2.65757 50 H 6 pz Ryd( 2p) 0.00013 2.31987 51 H 7 S Val( 1S) 0.72994 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00015 2.22440 54 H 7 py Ryd( 2p) 0.00022 2.54753 55 H 7 pz Ryd( 2p) 0.00013 2.33064 56 H 8 S Val( 1S) 0.72992 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00013 2.19264 59 H 8 py Ryd( 2p) 0.00006 2.17010 60 H 8 pz Ryd( 2p) 0.00032 2.73982 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11516 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13163 65 C 9 px Val( 2p) 1.26743 -0.29994 66 C 9 px Ryd( 3p) 0.00308 0.51972 67 C 9 py Val( 2p) 0.91391 -0.27252 68 C 9 py Ryd( 3p) 0.00321 0.43143 69 C 9 pz Val( 2p) 1.17294 -0.29260 70 C 9 pz Ryd( 3p) 0.00311 0.49614 71 C 9 dxy Ryd( 3d) 0.00048 1.99607 72 C 9 dxz Ryd( 3d) 0.00049 2.04064 73 C 9 dyz Ryd( 3d) 0.00100 2.08282 74 C 9 dx2y2 Ryd( 3d) 0.00107 2.20516 75 C 9 dz2 Ryd( 3d) 0.00072 2.17906 76 H 10 S Val( 1S) 0.72994 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00010 2.28317 79 H 10 py Ryd( 2p) 0.00029 2.51460 80 H 10 pz Ryd( 2p) 0.00011 2.30481 81 H 11 S Val( 1S) 0.72994 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00037 2.82051 84 H 11 py Ryd( 2p) 0.00007 2.12823 85 H 11 pz Ryd( 2p) 0.00006 2.15385 86 H 12 S Val( 1S) 0.72994 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00009 2.25329 89 H 12 py Ryd( 2p) 0.00005 2.11193 90 H 12 pz Ryd( 2p) 0.00036 2.73738 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11517 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13162 95 C 13 px Val( 2p) 1.21945 -0.29621 96 C 13 px Ryd( 3p) 0.00310 0.50775 97 C 13 py Val( 2p) 1.28691 -0.30145 98 C 13 py Ryd( 3p) 0.00307 0.52459 99 C 13 pz Val( 2p) 0.84792 -0.26740 100 C 13 pz Ryd( 3p) 0.00323 0.41496 101 C 13 dxy Ryd( 3d) 0.00045 2.03046 102 C 13 dxz Ryd( 3d) 0.00067 1.96285 103 C 13 dyz Ryd( 3d) 0.00069 2.17150 104 C 13 dx2y2 Ryd( 3d) 0.00087 2.28521 105 C 13 dz2 Ryd( 3d) 0.00108 2.05370 106 H 14 S Val( 1S) 0.72993 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00006 2.18363 109 H 14 py Ryd( 2p) 0.00028 2.65433 110 H 14 pz Ryd( 2p) 0.00016 2.26462 111 H 15 S Val( 1S) 0.72994 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00039 2.81822 114 H 15 py Ryd( 2p) 0.00006 2.18288 115 H 15 pz Ryd( 2p) 0.00005 2.10147 116 H 16 S Val( 1S) 0.72994 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00010 2.27339 119 H 16 py Ryd( 2p) 0.00023 2.55292 120 H 16 pz Ryd( 2p) 0.00017 2.27626 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25377 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57283 124 N 17 S Ryd( 4S) 0.00000 3.84418 125 N 17 px Val( 2p) 1.34529 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77525 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34529 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77524 131 N 17 dxy Ryd( 3d) 0.00082 1.85923 132 N 17 dxz Ryd( 3d) 0.00083 1.87655 133 N 17 dyz Ryd( 3d) 0.00095 2.00903 134 N 17 dx2y2 Ryd( 3d) 0.00102 2.09421 135 N 17 dz2 Ryd( 3d) 0.00095 2.01064 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46948 0.01450 6.48344 H 2 0.26906 0.00000 0.72993 0.00100 0.73094 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48344 1.99947 4.46947 0.01450 6.48344 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26907 0.00000 0.72992 0.00100 0.73093 C 9 -0.48341 1.99947 4.46945 0.01450 6.48341 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48342 1.99947 4.46945 0.01450 6.48342 H 14 0.26906 0.00000 0.72993 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29506 1.99950 5.28965 0.00591 7.29506 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1839 0.0146 -0.7215 -0.0076 0.4245 -0.0207 0.0084 -0.0055 -0.0176 -0.0107 -0.0008 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0026 0.0213 -0.0083 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3287 -0.0171 0.0153 0.0201 0.7914 -0.0008 0.0006 -0.0155 0.0023 -0.0038 -0.0162 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0062 -0.0038 -0.0219 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8454 -0.0036 0.1394 -0.0228 -0.0197 -0.0128 0.0095 0.0011 -0.0001 0.0175 -0.0112 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 0.0000 0.0027 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.3764 0.0160 -0.6755 -0.0287 -0.4372 -0.0186 0.0227 0.0147 -0.0263 0.0140 0.0055 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.3668 0.0001 0.6584 -0.0001 0.4261 -0.0001 0.0099 0.0064 -0.0115 0.0062 0.0024 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1465 0.0239 0.7381 -0.0094 -0.4103 0.0063 -0.0026 0.0015 0.0166 0.0152 0.0030 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0081 -0.0189 0.0103 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3403 -0.0204 0.6620 -0.0154 0.4249 -0.0065 -0.0100 -0.0061 0.0159 -0.0113 -0.0024 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0129 -0.0158 -0.0107 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2907 0.0213 0.0319 0.0031 0.8057 -0.0153 -0.0001 -0.0096 -0.0009 -0.0008 -0.0208 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0117 -0.0014 -0.0198 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8793 -0.0373 -0.1221 -0.0052 0.0333 0.0014 -0.0096 0.0026 0.0004 -0.0338 0.0202 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8570 -0.0001 0.1190 0.0000 -0.0325 0.0000 -0.0042 0.0011 0.0002 -0.0148 0.0089 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3724 0.0119 0.6354 0.0117 0.4385 -0.0205 -0.0125 -0.0103 0.0156 -0.0044 -0.0002 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0083 -0.0196 -0.0087 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8515 -0.0097 0.0962 0.0212 -0.0195 -0.0123 0.0011 0.0010 0.0004 0.0199 -0.0112 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0220 -0.0063 0.0026 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3221 -0.0110 0.0583 -0.0239 0.7921 -0.0013 -0.0023 -0.0144 -0.0058 -0.0031 -0.0164 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0071 0.0025 -0.0218 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.1775 -0.0075 -0.7613 -0.0323 0.4219 0.0179 0.0120 -0.0067 -0.0286 -0.0244 -0.0066 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1730 0.0000 0.7420 -0.0001 -0.4112 0.0001 0.0053 -0.0029 -0.0126 -0.0107 -0.0029 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1825 0.0130 -0.7431 0.0142 0.3862 0.0180 0.0089 -0.0040 -0.0131 -0.0144 -0.0071 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0029 0.0182 -0.0138 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8470 -0.0052 0.1181 -0.0010 -0.0573 0.0259 0.0053 -0.0064 -0.0009 0.0183 -0.0109 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0031 -0.0028 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3767 0.0165 0.6570 -0.0105 0.4013 0.0178 -0.0149 -0.0078 0.0119 -0.0074 -0.0066 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0077 -0.0165 -0.0142 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3254 -0.0138 -0.0363 -0.0015 -0.8258 -0.0351 0.0011 0.0239 0.0027 0.0047 0.0323 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.3172 -0.0001 0.0353 0.0000 0.8049 -0.0001 0.0005 0.0105 0.0012 0.0020 0.0142 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0193 0.8382 0.0102 0.4435 0.0008 0.0364 0.1099 0.1158 0.0330 -0.2614 0.0626 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0044 -0.1906 0.0099 0.4279 -0.0190 -0.8254 -0.0640 0.0129 -0.1532 -0.0997 -0.2473 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0185 0.2574 0.0333 -0.4619 0.0215 -0.2988 -0.0734 -0.0475 0.0853 -0.0455 -0.0179 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0143 -0.3292 -0.0257 0.5908 -0.0166 0.3823 -0.0909 -0.0589 0.1057 -0.0563 -0.0223 26. (0.00001) RY*( 5) C 1 s( 1.80%)p 0.97( 1.76%)d53.44( 96.44%) 27. (0.00001) RY*( 6) C 1 s( 0.71%)p 2.10( 1.48%)d99.99( 97.82%) 28. (0.00001) RY*( 7) C 1 s( 2.25%)p 1.25( 2.82%)d42.12( 94.92%) 29. (0.00001) RY*( 8) C 1 s( 0.75%)p10.32( 7.74%)d99.99( 91.51%) 30. (0.00001) RY*( 9) C 1 s( 0.13%)p50.22( 6.39%)d99.99( 93.48%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0052 -0.0428 0.0166 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0124 -0.0078 -0.0438 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0459 -0.0001 -0.0055 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0030 -0.1306 0.0217 0.9400 -0.0001 -0.0041 0.2866 0.0123 -0.0984 -0.0828 -0.0026 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.0347 0.0002 0.0089 0.0219 0.9484 0.0162 0.3018 0.0387 0.0529 0.0564 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0433 -0.6012 0.0060 -0.0834 -0.0016 0.0228 0.0310 -0.0085 -0.0012 0.1094 -0.0655 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0335 0.7690 -0.0046 0.1067 0.0013 -0.0291 0.0383 -0.0105 -0.0015 0.1356 -0.0811 48. (0.00001) RY*( 5) C 5 s( 0.26%)p32.00( 8.44%)d99.99( 91.30%) 49. (0.00001) RY*( 6) C 5 s( 0.02%)p99.99( 9.21%)d99.99( 90.77%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 1.08%)d91.20( 98.92%) 51. (0.00002) RY*( 8) C 5 s( 4.00%)p 0.26( 1.06%)d23.71( 94.94%) 52. (0.00001) RY*( 9) C 5 s( 1.35%)p 0.30( 0.41%)d72.61( 98.24%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0164 -0.0379 0.0207 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0261 0.0316 0.0214 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0236 -0.0028 -0.0396 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0214 0.9299 -0.0038 -0.1660 0.0021 0.0917 -0.2324 0.1182 -0.0105 -0.1560 0.0798 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 -0.0106 -0.4598 -0.0191 -0.8302 -0.0138 -0.0213 0.1618 -0.1272 -0.2362 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0087 0.1214 -0.0375 0.5207 0.0208 -0.2883 0.0391 -0.0216 -0.0928 -0.0790 -0.0212 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0068 -0.1552 0.0290 -0.6658 -0.0161 0.3690 0.0484 -0.0268 -0.1148 -0.0980 -0.0263 70. (0.00001) RY*( 5) C 9 s( 0.47%)p12.18( 5.73%)d99.99( 93.80%) 71. (0.00001) RY*( 6) C 9 s( 0.13%)p10.66( 1.43%)d99.99( 98.43%) 72. (0.00002) RY*( 7) C 9 s( 2.74%)p 1.08( 2.96%)d34.37( 94.29%) 73. (0.00001) RY*( 8) C 9 s( 2.14%)p 1.88( 4.03%)d43.79( 93.83%) 74. (0.00001) RY*( 9) C 9 s( 0.15%)p40.15( 6.03%)d99.99( 93.81%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0167 0.0394 0.0174 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0441 0.0127 -0.0054 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0141 0.0051 -0.0437 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0203 0.8829 0.0001 0.0042 -0.0080 -0.3482 -0.0443 -0.1917 0.0125 -0.1780 0.1681 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 0.0004 0.0182 -0.0219 -0.9483 0.0008 0.0347 0.0352 -0.0184 0.3109 0.0180 -0.0157 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0160 0.2226 -0.0018 0.0251 -0.0407 0.5646 0.0034 0.0776 0.0085 0.0151 0.1047 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0124 -0.2846 0.0014 -0.0317 0.0314 -0.7222 0.0042 0.0961 0.0107 0.0187 0.1297 92. (0.00001) RY*( 5) C 13 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 93. (0.00002) RY*( 6) C 13 s( 1.93%)p 2.09( 4.04%)d48.64( 94.02%) 94. (0.00001) RY*( 7) C 13 s( 0.02%)p99.99( 9.73%)d99.99( 90.25%) 95. (0.00001) RY*( 8) C 13 s( 0.04%)p73.69( 3.20%)d99.99( 96.76%) 96. (0.00002) RY*( 9) C 13 s( 3.64%)p 0.80( 2.90%)d25.68( 93.46%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0057 -0.0365 0.0277 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0454 0.0062 0.0058 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0153 0.0330 0.0285 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0003 0.8013 -0.0169 0.5488 -0.2362 -0.0244 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.1282 -0.7858 -0.0870 0.2322 0.5519 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0004 0.0006 0.0015 -0.0016 0.0004 0.0009 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0018 0.0000 -0.0053 -0.0636 0.0193 0.2303 0.0004 0.0052 -0.5342 -0.1117 0.7984 0.0439 0.0724 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0008 0.0000 -0.0151 -0.1797 -0.0044 -0.0526 0.0124 0.1486 -0.1908 -0.2845 -0.1180 -0.9007 -0.0004 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0015 0.0000 0.0121 0.1444 0.0029 0.0358 0.0157 0.1872 0.0120 -0.5165 0.0000 0.1610 -0.8060 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 0.0054 -0.0048 0.9710 0.0300 0.1438 0.0126 0.1059 0.1554 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.0000 0.0121 0.0000 -0.0021 -0.0705 0.0169 0.0281 -0.1888 0.1244 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0121 -0.0048 0.9709 0.0000 -0.0054 0.1165 0.0292 -0.1963 -0.0633 0.0101 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1839 -0.0146 0.7215 0.0076 -0.4245 0.0207 -0.0084 0.0055 0.0176 0.0107 0.0008 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0026 -0.0213 0.0083 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3287 0.0171 -0.0153 -0.0201 -0.7914 0.0008 -0.0006 0.0155 -0.0023 0.0038 0.0162 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0062 0.0038 0.0219 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8454 0.0036 -0.1394 0.0228 0.0197 0.0128 -0.0095 -0.0011 0.0001 -0.0175 0.0112 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 0.0000 -0.0027 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.3764 0.0160 -0.6755 -0.0287 -0.4372 -0.0186 0.0227 0.0147 -0.0263 0.0140 0.0055 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.3668 0.0001 0.6584 -0.0001 0.4261 -0.0001 0.0099 0.0064 -0.0115 0.0062 0.0024 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1465 -0.0239 -0.7381 0.0094 0.4103 -0.0063 0.0026 -0.0015 -0.0166 -0.0152 -0.0030 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0081 0.0189 -0.0103 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3403 0.0204 -0.6620 0.0154 -0.4249 0.0065 0.0100 0.0061 -0.0159 0.0113 0.0024 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0129 0.0158 0.0107 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2907 -0.0213 -0.0319 -0.0031 -0.8057 0.0153 0.0001 0.0096 0.0009 0.0008 0.0208 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0117 0.0014 0.0198 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8793 -0.0373 -0.1221 -0.0052 0.0333 0.0014 -0.0096 0.0026 0.0004 -0.0338 0.0202 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8570 -0.0001 0.1190 0.0000 -0.0325 0.0000 -0.0042 0.0011 0.0002 -0.0148 0.0089 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3724 -0.0119 -0.6354 -0.0117 -0.4385 0.0205 0.0125 0.0103 -0.0156 0.0044 0.0002 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0083 0.0196 0.0087 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8515 0.0097 -0.0962 -0.0212 0.0195 0.0123 -0.0011 -0.0010 -0.0004 -0.0199 0.0112 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0220 0.0063 -0.0026 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3221 0.0110 -0.0583 0.0239 -0.7921 0.0013 0.0023 0.0144 0.0058 0.0031 0.0164 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0071 -0.0025 0.0218 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.1775 -0.0075 -0.7613 -0.0323 0.4219 0.0179 0.0120 -0.0067 -0.0286 -0.0244 -0.0066 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1730 0.0000 0.7420 -0.0001 -0.4112 0.0001 0.0053 -0.0029 -0.0126 -0.0107 -0.0029 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1825 -0.0130 0.7431 -0.0142 -0.3862 -0.0180 -0.0089 0.0040 0.0131 0.0144 0.0071 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0029 -0.0182 0.0138 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8470 0.0052 -0.1181 0.0010 0.0573 -0.0259 -0.0053 0.0064 0.0009 -0.0183 0.0109 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0031 0.0028 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3767 -0.0165 -0.6570 0.0105 -0.4013 -0.0178 0.0149 0.0078 -0.0119 0.0074 0.0066 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0077 0.0165 0.0142 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3254 -0.0138 -0.0363 -0.0015 -0.8258 -0.0351 0.0011 0.0239 0.0027 0.0047 0.0323 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.3172 -0.0001 0.0353 0.0000 0.8049 -0.0001 0.0005 0.0105 0.0012 0.0020 0.0142 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.92 1.60 0.034 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.81 1.60 0.032 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.26 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.26 1.60 0.040 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.83 1.60 0.033 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.09 1.60 0.037 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 1.07 1.60 0.037 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.041 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.00 1.60 0.036 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /118. RY*( 9) N 17 0.52 11.08 0.068 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /117. RY*( 8) N 17 0.87 11.08 0.088 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /118. RY*( 9) N 17 0.65 11.08 0.076 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /116. RY*( 7) N 17 0.77 11.08 0.082 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 125(v),128(v),134(v),44(v) 67(v),89(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 66(v),22(v),88(v),122(v) 129(v),133(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 89(v),120(v),124(v),132(v) 44(v),23(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 45(v),121(v),126(v),130(v) 23(v),67(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29150 32(v),36(v),40(v),118(v) 18. CR ( 1) C 5 1.99946 -10.29151 117(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29150 118(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 116(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69106 23. RY*( 2) C 1 0.00304 0.69108 24. RY*( 3) C 1 0.00145 0.91448 25. RY*( 4) C 1 0.00027 0.83230 26. RY*( 5) C 1 0.00001 1.94839 27. RY*( 6) C 1 0.00001 1.99949 28. RY*( 7) C 1 0.00001 2.04819 29. RY*( 8) C 1 0.00001 2.09479 30. RY*( 9) C 1 0.00001 2.05455 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00005 2.16708 34. RY*( 3) H 2 0.00005 2.16308 35. RY*( 4) H 2 0.00000 2.77211 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00005 2.16621 38. RY*( 3) H 3 0.00005 2.16396 39. RY*( 4) H 3 0.00000 2.77211 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00005 2.16245 42. RY*( 3) H 4 0.00005 2.16770 43. RY*( 4) H 4 0.00000 2.77213 44. RY*( 1) C 5 0.00304 0.69107 45. RY*( 2) C 5 0.00304 0.69107 46. RY*( 3) C 5 0.00145 0.91445 47. RY*( 4) C 5 0.00027 0.83233 48. RY*( 5) C 5 0.00001 1.87688 49. RY*( 6) C 5 0.00001 1.88873 50. RY*( 7) C 5 0.00001 2.15027 51. RY*( 8) C 5 0.00002 2.10863 52. RY*( 9) C 5 0.00001 2.12090 53. RY*( 10) C 5 0.00000 3.88476 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00005 2.16073 56. RY*( 3) H 6 0.00006 2.16941 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00005 2.16082 60. RY*( 3) H 7 0.00006 2.16933 61. RY*( 4) H 7 0.00000 2.77210 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17031 64. RY*( 3) H 8 0.00005 2.15983 65. RY*( 4) H 8 0.00000 2.77211 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69103 68. RY*( 3) C 9 0.00145 0.91449 69. RY*( 4) C 9 0.00027 0.83227 70. RY*( 5) C 9 0.00001 1.91714 71. RY*( 6) C 9 0.00001 2.01991 72. RY*( 7) C 9 0.00002 2.03203 73. RY*( 8) C 9 0.00001 2.11283 74. RY*( 9) C 9 0.00001 2.06362 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00005 2.16698 78. RY*( 3) H 10 0.00005 2.16315 79. RY*( 4) H 10 0.00000 2.77213 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00005 2.16217 82. RY*( 3) H 11 0.00005 2.16798 83. RY*( 4) H 11 0.00000 2.77212 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00006 2.16875 86. RY*( 3) H 12 0.00005 2.16140 87. RY*( 4) H 12 0.00000 2.77213 88. RY*( 1) C 13 0.00304 0.69104 89. RY*( 2) C 13 0.00304 0.69106 90. RY*( 3) C 13 0.00145 0.91449 91. RY*( 4) C 13 0.00027 0.83230 92. RY*( 5) C 13 0.00001 2.02783 93. RY*( 6) C 13 0.00002 1.91636 94. RY*( 7) C 13 0.00001 1.99829 95. RY*( 8) C 13 0.00001 2.19390 96. RY*( 9) C 13 0.00002 2.00910 97. RY*( 10) C 13 0.00000 3.88478 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00005 2.16772 100. RY*( 3) H 14 0.00005 2.16241 101. RY*( 4) H 14 0.00000 2.77214 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17031 104. RY*( 3) H 15 0.00005 2.15985 105. RY*( 4) H 15 0.00000 2.77210 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.16879 108. RY*( 3) H 16 0.00005 2.16134 109. RY*( 4) H 16 0.00000 2.77212 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57253 113. RY*( 4) N 17 0.00058 2.12436 114. RY*( 5) N 17 0.00058 2.12433 115. RY*( 6) N 17 0.00058 2.12432 116. RY*( 7) N 17 0.00022 0.79000 117. RY*( 8) N 17 0.00022 0.79002 118. RY*( 9) N 17 0.00022 0.78997 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27784 123. BD*( 1) C 1 - N 17 0.01803 0.06157 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01803 0.06156 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00458 0.27784 131. BD*( 1) C 9 - N 17 0.01803 0.06157 132. BD*( 1) C 13 - H 14 0.00458 0.27782 133. BD*( 1) C 13 - H 15 0.00459 0.27782 134. BD*( 1) C 13 - H 16 0.00459 0.27783 135. BD*( 1) C 13 - N 17 0.01803 0.06157 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- 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 --- -19.7959 -9.7560 -0.0006 -0.0004 0.0005 10.7730 Low frequencies --- 182.4925 281.7334 286.2752 Diagonal vibrational polarizability: 1.3988572 1.4013361 1.4020649 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 -- 182.4749 281.7186 286.2676 Red. masses -- 1.0080 1.0330 1.0335 Frc consts -- 0.0198 0.0483 0.0499 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.02 0.00 -0.02 2 1 0.21 0.03 0.14 0.03 0.00 0.07 -0.03 0.00 -0.03 3 1 -0.19 -0.16 0.08 -0.07 -0.07 0.04 -0.03 0.02 -0.02 4 1 -0.03 0.13 -0.22 -0.02 0.00 -0.05 -0.02 -0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.02 6 1 0.01 -0.15 -0.25 -0.01 -0.12 -0.26 -0.02 0.19 0.32 7 1 0.03 -0.15 0.25 0.04 -0.12 0.26 -0.02 0.19 -0.28 8 1 -0.04 0.29 0.01 -0.05 0.33 0.01 0.04 -0.32 0.02 9 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.01 0.01 10 1 -0.24 -0.03 -0.16 -0.09 -0.01 -0.10 -0.38 -0.05 -0.23 11 1 -0.01 0.14 0.25 0.02 0.04 0.11 -0.02 0.23 0.40 12 1 0.25 -0.11 -0.09 0.14 -0.07 -0.06 0.39 -0.16 -0.14 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 -0.01 14 1 -0.27 0.12 0.10 0.41 -0.17 -0.15 0.10 -0.07 -0.05 15 1 0.04 -0.31 0.00 -0.06 0.47 0.00 0.01 0.06 -0.02 16 1 0.23 0.19 -0.10 -0.33 -0.27 0.14 -0.03 -0.08 0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 297.1215 360.0699 361.1314 Red. masses -- 1.0331 2.3403 2.3449 Frc consts -- 0.0537 0.1788 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.08 0.15 0.16 0.08 0.02 2 1 0.42 0.06 0.28 -0.02 0.00 0.28 0.26 0.03 -0.02 3 1 -0.37 -0.31 0.16 0.11 -0.24 0.13 0.24 0.04 -0.02 4 1 -0.05 0.26 -0.44 0.03 -0.11 0.22 0.14 0.25 0.10 5 6 0.00 0.01 -0.02 -0.02 0.10 -0.14 -0.02 0.14 0.10 6 1 -0.02 0.10 0.14 -0.18 0.10 -0.20 -0.10 0.18 0.13 7 1 -0.03 0.11 -0.19 -0.01 0.13 -0.19 0.16 0.21 0.13 8 1 0.04 -0.17 -0.03 0.12 0.16 -0.20 -0.12 0.19 0.14 9 6 0.02 0.01 0.02 -0.16 0.06 0.05 -0.07 -0.06 -0.15 10 1 0.16 0.02 0.11 -0.23 -0.04 0.14 -0.07 0.00 -0.24 11 1 0.03 -0.09 -0.10 -0.18 0.22 -0.02 -0.08 -0.03 -0.25 12 1 -0.10 0.08 0.06 -0.23 0.08 0.08 -0.14 -0.23 -0.11 13 6 -0.02 -0.02 0.01 0.15 -0.08 -0.05 -0.07 -0.16 0.03 14 1 0.05 -0.06 -0.04 0.19 -0.10 -0.08 -0.16 -0.22 -0.12 15 1 -0.03 0.07 0.03 0.15 -0.13 -0.21 -0.06 -0.21 0.14 16 1 -0.09 -0.08 0.04 0.27 -0.09 0.07 -0.07 -0.21 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 453.2583 455.5639 456.6172 Red. masses -- 2.3565 2.3632 2.3681 Frc consts -- 0.2852 0.2890 0.2909 IR Inten -- 0.2416 0.2408 0.2498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.17 0.08 -0.05 -0.04 0.12 0.13 -0.01 0.04 2 1 0.01 0.12 0.03 -0.18 0.10 0.32 0.23 -0.01 0.08 3 1 -0.01 0.17 0.07 0.00 -0.24 0.11 0.31 -0.15 -0.03 4 1 -0.06 0.23 0.10 -0.03 -0.18 0.15 0.10 0.20 0.21 5 6 -0.10 -0.10 -0.06 0.06 -0.09 0.08 -0.15 0.01 0.08 6 1 -0.01 -0.15 -0.13 0.34 -0.12 0.13 -0.12 0.03 0.15 7 1 -0.31 -0.18 -0.11 -0.02 -0.18 0.15 -0.01 0.05 0.14 8 1 0.05 -0.14 -0.12 -0.10 -0.20 0.14 -0.31 0.01 0.14 9 6 0.09 -0.05 -0.08 0.05 0.18 -0.07 0.09 -0.01 0.10 10 1 0.20 0.14 -0.27 0.05 0.15 -0.03 0.15 -0.02 0.18 11 1 0.11 -0.25 -0.06 0.06 0.15 -0.03 0.11 -0.16 0.28 12 1 0.15 -0.18 -0.10 0.06 0.22 -0.08 0.22 0.23 0.03 13 6 0.12 -0.07 0.02 -0.08 -0.11 -0.07 0.00 0.03 -0.18 14 1 0.18 -0.13 -0.06 -0.19 -0.19 -0.28 0.10 0.07 -0.06 15 1 0.12 -0.14 -0.20 -0.06 -0.19 0.06 -0.01 0.06 -0.32 16 1 0.28 -0.10 0.22 -0.07 -0.19 0.06 0.07 0.07 -0.17 17 7 -0.09 0.08 0.08 0.02 0.11 -0.09 -0.11 -0.05 -0.08 10 11 12 A A A Frequencies -- 735.8078 938.9648 939.5463 Red. masses -- 4.0004 2.6889 2.6883 Frc consts -- 1.2761 1.3967 1.3982 IR Inten -- 0.0000 21.7655 21.8955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.20 0.13 -0.10 0.17 0.13 0.01 -0.07 0.02 2 1 -0.10 0.19 0.12 -0.03 0.09 0.01 0.18 -0.28 -0.27 3 1 -0.10 0.19 0.13 -0.09 0.18 0.12 -0.06 0.24 0.04 4 1 -0.11 0.18 0.12 -0.09 0.11 0.05 -0.03 0.14 -0.05 5 6 0.26 0.04 -0.01 -0.08 -0.07 -0.01 0.09 -0.01 0.05 6 1 0.24 0.04 -0.01 -0.33 0.03 0.07 -0.26 -0.01 -0.08 7 1 0.24 0.03 -0.01 0.31 0.12 0.00 0.01 0.05 -0.11 8 1 0.24 0.03 0.00 -0.18 0.09 0.02 0.40 0.10 -0.07 9 6 -0.05 -0.22 0.12 0.06 0.08 -0.09 0.03 0.19 -0.07 10 1 -0.05 -0.22 0.11 -0.11 -0.19 0.17 0.06 0.28 -0.19 11 1 -0.06 -0.21 0.12 0.03 0.30 -0.08 0.05 0.05 -0.10 12 1 -0.04 -0.21 0.12 -0.04 0.22 -0.06 0.00 -0.07 -0.04 13 6 -0.10 -0.01 -0.24 0.04 -0.05 0.02 -0.09 -0.04 -0.14 14 1 -0.09 0.00 -0.23 0.02 0.08 0.27 0.12 0.05 0.12 15 1 -0.10 -0.01 -0.23 0.03 0.11 0.19 -0.11 0.03 -0.34 16 1 -0.08 -0.02 -0.23 -0.18 0.05 -0.35 0.03 0.04 -0.14 17 7 0.00 0.00 0.00 0.11 -0.20 -0.07 -0.06 -0.10 0.20 13 14 15 A A A Frequencies -- 940.5729 1075.7944 1076.2413 Red. masses -- 2.6857 1.1938 1.1940 Frc consts -- 1.3999 0.8140 0.8149 IR Inten -- 21.7744 0.0004 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 0.02 0.05 -0.06 0.07 0.01 0.04 2 1 0.14 -0.03 0.01 -0.20 0.30 0.28 -0.18 0.02 -0.06 3 1 0.21 -0.18 -0.12 0.03 -0.30 -0.05 -0.26 0.22 0.16 4 1 -0.11 0.32 0.24 0.07 -0.24 0.05 0.11 -0.31 -0.27 5 6 0.21 0.02 -0.04 0.01 -0.04 0.01 0.00 -0.05 -0.06 6 1 0.15 0.07 0.04 -0.27 0.01 0.01 -0.10 0.08 0.15 7 1 0.30 0.03 0.02 0.17 0.09 -0.06 0.41 0.09 0.06 8 1 -0.05 0.02 0.06 0.07 0.11 -0.01 -0.33 0.08 0.07 9 6 -0.04 0.04 -0.06 -0.05 0.04 0.05 -0.02 0.00 0.00 10 1 0.10 0.05 0.05 0.14 0.35 -0.25 0.04 0.05 -0.02 11 1 0.00 -0.24 0.20 -0.01 -0.30 0.00 0.00 -0.09 0.04 12 1 0.15 0.32 -0.15 0.09 -0.23 0.01 0.04 0.02 -0.02 13 6 0.03 -0.01 0.17 0.02 -0.04 -0.01 -0.06 0.03 0.02 14 1 0.17 0.01 0.28 0.01 0.07 0.19 0.12 -0.07 -0.08 15 1 0.00 0.03 -0.18 0.00 0.10 0.08 -0.06 -0.10 -0.32 16 1 0.12 0.06 0.14 -0.10 0.04 -0.25 0.21 0.01 0.30 17 7 -0.20 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1078.1300 1182.8568 1183.9137 Red. masses -- 1.1942 1.3063 1.3053 Frc consts -- 0.8178 1.0769 1.0779 IR Inten -- 0.0014 0.0005 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.05 0.07 -0.07 -0.03 -0.02 2 1 0.00 0.04 0.05 0.11 -0.24 -0.22 0.18 -0.07 0.01 3 1 0.05 -0.08 -0.03 -0.07 0.28 0.08 0.20 -0.11 -0.13 4 1 -0.01 0.02 0.05 -0.03 0.12 -0.10 -0.11 0.28 0.21 5 6 -0.01 0.04 -0.05 -0.01 0.03 -0.08 0.01 -0.08 -0.03 6 1 0.36 0.03 0.07 0.28 0.06 0.09 -0.24 0.05 0.10 7 1 -0.03 -0.09 0.13 0.07 -0.06 0.13 0.35 0.10 -0.01 8 1 -0.29 -0.14 0.06 -0.33 -0.10 0.05 -0.15 0.13 0.02 9 6 0.06 0.01 0.05 -0.07 0.04 0.04 0.05 0.02 0.06 10 1 -0.14 0.02 -0.13 0.14 0.28 -0.16 -0.09 0.09 -0.16 11 1 0.02 0.26 -0.27 -0.02 -0.30 0.05 0.03 0.14 -0.22 12 1 -0.18 -0.35 0.16 0.12 -0.11 -0.03 -0.11 -0.32 0.15 13 6 -0.04 -0.06 0.02 0.08 -0.02 -0.03 0.02 0.08 -0.01 14 1 0.22 0.06 0.36 -0.16 0.05 0.00 -0.13 -0.06 -0.33 15 1 -0.08 0.11 -0.31 0.08 0.07 0.33 0.05 -0.14 0.13 16 1 0.08 0.11 -0.15 -0.20 -0.05 -0.23 0.01 -0.09 0.25 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.0701 1305.4490 1305.8695 Red. masses -- 2.0698 2.0671 2.0705 Frc consts -- 2.0770 2.0755 2.0803 IR Inten -- 1.1114 1.0731 1.1088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.08 0.09 -0.02 0.02 0.03 0.06 0.05 2 1 0.14 -0.27 -0.22 -0.22 0.00 -0.09 -0.13 0.01 -0.10 3 1 0.07 0.31 0.03 -0.23 0.13 0.15 -0.13 0.03 0.11 4 1 -0.08 0.25 -0.16 0.10 -0.14 -0.21 0.06 -0.17 -0.17 5 6 -0.02 -0.06 0.08 0.07 -0.04 0.01 0.01 0.08 0.07 6 1 -0.29 -0.09 -0.09 -0.21 0.02 0.01 0.12 -0.11 -0.24 7 1 0.02 0.15 -0.22 0.07 0.04 -0.10 -0.36 -0.05 -0.05 8 1 0.27 0.19 -0.04 0.01 0.13 0.03 0.25 -0.18 -0.02 9 6 -0.02 -0.03 0.07 0.10 -0.03 0.01 0.01 0.07 0.08 10 1 0.03 0.13 -0.13 -0.24 -0.20 -0.02 -0.08 0.21 -0.22 11 1 -0.02 -0.05 -0.10 0.05 0.33 -0.16 0.03 -0.10 -0.25 12 1 0.06 -0.09 0.03 -0.26 -0.03 0.15 0.01 -0.34 0.10 13 6 -0.04 -0.06 0.06 0.10 -0.03 0.00 0.01 0.08 0.04 14 1 0.17 -0.02 0.22 -0.24 0.08 0.06 -0.02 -0.08 -0.27 15 1 -0.08 0.14 -0.24 0.08 0.14 0.26 0.04 -0.21 -0.03 16 1 0.13 0.16 -0.14 -0.23 -0.07 -0.24 -0.01 -0.05 0.23 17 7 0.06 0.13 -0.17 -0.21 0.07 -0.03 -0.04 -0.17 -0.14 22 23 24 A A A Frequencies -- 1453.5015 1454.7907 1455.7001 Red. masses -- 1.1448 1.1444 1.1444 Frc consts -- 1.4250 1.4270 1.4288 IR Inten -- 5.2811 5.3743 5.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.04 0.01 -0.02 -0.01 0.01 -0.02 -0.02 2 1 -0.23 0.21 0.32 -0.09 0.05 0.07 -0.09 0.09 0.13 3 1 -0.25 0.37 0.07 -0.09 0.10 0.03 -0.11 0.11 0.03 4 1 -0.04 0.40 0.22 -0.01 0.10 0.04 -0.01 0.12 0.09 5 6 0.06 0.01 0.00 -0.06 -0.01 0.01 -0.03 0.00 0.00 6 1 -0.31 0.05 -0.06 0.33 -0.07 0.03 0.17 -0.02 0.03 7 1 -0.30 -0.14 -0.06 0.30 0.15 0.04 0.13 0.05 0.04 8 1 -0.29 -0.06 0.13 0.33 0.04 -0.14 0.14 0.00 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.08 0.04 10 1 0.01 0.02 -0.01 -0.02 0.01 -0.03 0.19 0.31 -0.34 11 1 0.00 -0.02 -0.01 0.00 0.01 -0.03 -0.08 0.43 -0.23 12 1 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.17 0.45 -0.07 13 6 -0.01 0.00 -0.02 -0.03 0.00 -0.08 0.01 0.01 0.03 14 1 0.09 0.04 0.10 0.19 0.17 0.36 -0.08 -0.07 -0.16 15 1 0.00 -0.02 0.12 0.01 -0.01 0.45 0.00 -0.02 -0.18 16 1 0.08 -0.03 0.11 0.23 -0.12 0.36 -0.12 0.03 -0.13 17 7 0.03 -0.02 -0.02 -0.03 -0.01 -0.02 -0.01 -0.03 0.02 25 26 27 A A A Frequencies -- 1486.0134 1486.7847 1487.0734 Red. masses -- 1.0440 1.0437 1.0439 Frc consts -- 1.3582 1.3593 1.3601 IR Inten -- 0.0274 0.0148 0.0232 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.01 0.00 0.01 -0.02 -0.02 0.02 2 1 -0.31 -0.01 -0.15 -0.19 -0.03 -0.13 -0.02 0.10 0.21 3 1 0.05 -0.19 0.00 0.00 -0.16 0.02 0.34 0.20 -0.14 4 1 -0.03 0.24 -0.16 -0.01 0.14 -0.06 -0.03 0.01 -0.35 5 6 0.00 -0.01 -0.03 0.01 -0.03 0.01 0.00 0.02 0.01 6 1 -0.08 0.20 0.32 0.18 -0.04 0.04 -0.10 -0.09 -0.23 7 1 -0.08 -0.22 0.24 -0.12 0.10 -0.28 0.15 0.05 0.08 8 1 0.18 0.09 -0.09 -0.13 0.31 0.05 -0.01 -0.31 0.02 9 6 0.01 0.00 0.00 -0.03 -0.01 -0.02 0.02 -0.02 -0.02 10 1 -0.07 0.02 -0.10 0.36 0.06 0.22 0.10 0.13 -0.16 11 1 0.02 -0.05 0.08 -0.05 0.28 0.11 0.01 0.09 0.38 12 1 -0.13 0.07 0.05 0.09 -0.26 -0.04 -0.36 0.03 0.13 13 6 -0.03 0.01 0.01 0.01 0.03 -0.01 0.00 0.02 0.00 14 1 0.38 -0.18 -0.16 0.14 0.08 0.16 0.07 0.04 0.09 15 1 0.02 -0.21 0.21 0.05 -0.35 -0.08 0.03 -0.20 -0.05 16 1 0.06 0.21 -0.23 -0.29 -0.16 0.01 -0.17 -0.09 0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.2671 1502.1753 1511.4083 Red. masses -- 1.0347 1.0342 1.1768 Frc consts -- 1.3740 1.3750 1.5838 IR Inten -- 0.0684 0.0098 0.0263 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.03 0.05 0.03 2 1 0.13 -0.09 -0.14 0.30 0.04 0.21 0.16 -0.13 -0.19 3 1 -0.27 -0.10 0.11 0.03 0.26 -0.03 0.18 -0.22 -0.05 4 1 0.03 -0.09 0.31 0.03 -0.25 0.06 0.01 -0.25 -0.15 5 6 0.00 0.00 0.02 0.00 -0.02 0.00 0.06 0.01 0.00 6 1 0.11 -0.17 -0.25 0.16 0.05 0.18 -0.28 0.07 -0.02 7 1 0.05 0.20 -0.26 -0.16 0.01 -0.18 -0.25 -0.15 -0.02 8 1 -0.20 -0.02 0.09 -0.04 0.34 0.00 -0.23 -0.03 0.11 9 6 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.05 0.03 10 1 0.06 0.12 -0.15 -0.30 -0.05 -0.18 0.10 0.17 -0.20 11 1 0.01 0.06 0.29 0.04 -0.24 -0.09 -0.05 0.24 -0.16 12 1 -0.28 0.05 0.11 -0.07 0.23 0.03 0.11 0.28 -0.04 13 6 -0.02 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.06 14 1 0.23 -0.16 -0.17 0.22 0.01 0.09 0.12 0.12 0.23 15 1 0.00 0.00 0.23 0.05 -0.34 -0.01 0.00 0.01 0.28 16 1 0.18 0.22 -0.17 -0.23 -0.07 -0.07 0.16 -0.08 0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1530.5522 1531.8685 1532.2221 Red. masses -- 1.0582 1.0583 1.0579 Frc consts -- 1.4605 1.4631 1.4633 IR Inten -- 53.4201 53.4214 53.3767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.02 2 1 0.00 -0.02 -0.03 0.24 0.10 0.29 0.30 -0.10 -0.07 3 1 -0.01 -0.03 0.00 0.17 0.33 -0.09 -0.32 0.05 0.11 4 1 0.00 0.00 0.01 0.02 -0.25 -0.13 0.04 -0.20 0.38 5 6 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 6 1 -0.13 -0.14 -0.31 0.03 0.05 0.10 -0.23 0.14 0.14 7 1 0.24 0.11 0.06 -0.05 -0.04 0.01 0.04 -0.20 0.35 8 1 -0.06 -0.37 0.05 0.05 0.09 -0.02 0.24 -0.17 -0.09 9 6 -0.01 0.01 0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 10 1 -0.11 -0.16 0.17 0.28 0.00 0.25 0.19 0.07 0.05 11 1 -0.01 -0.07 -0.36 -0.04 0.26 -0.03 -0.02 0.14 0.16 12 1 0.34 0.00 -0.13 0.16 -0.27 -0.06 -0.08 -0.15 0.04 13 6 -0.01 0.02 0.00 -0.02 -0.01 0.01 0.01 0.01 0.00 14 1 0.34 -0.07 0.01 0.14 -0.16 -0.21 0.06 0.07 0.14 15 1 0.05 -0.34 0.11 -0.01 0.09 0.24 0.03 -0.19 -0.09 16 1 -0.16 0.04 -0.19 0.22 0.22 -0.15 -0.19 -0.11 0.02 17 7 -0.02 0.04 0.02 -0.05 -0.02 -0.01 0.00 0.03 -0.04 34 35 36 A A A Frequencies -- 3087.4285 3087.5454 3087.8226 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7866 5.7870 5.7878 IR Inten -- 1.0565 1.0631 1.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 2 1 -0.02 -0.09 0.05 0.00 0.00 0.00 -0.10 -0.41 0.24 3 1 -0.04 0.00 -0.09 0.00 0.00 0.00 -0.18 -0.01 -0.44 4 1 0.11 0.02 0.00 -0.01 0.00 0.00 0.47 0.08 -0.01 5 6 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 6 1 -0.04 -0.20 0.11 0.07 0.33 -0.18 0.04 0.20 -0.11 7 1 -0.09 0.18 0.11 0.16 -0.30 -0.19 0.09 -0.17 -0.11 8 1 -0.07 -0.01 -0.20 0.13 0.01 0.36 0.08 0.01 0.22 9 6 0.00 -0.01 0.00 -0.01 -0.03 0.02 0.00 0.01 -0.01 10 1 -0.07 0.12 0.08 -0.19 0.32 0.22 0.09 -0.15 -0.11 11 1 0.16 0.02 0.00 0.42 0.05 -0.01 -0.21 -0.02 0.01 12 1 -0.06 -0.01 -0.14 -0.16 -0.03 -0.39 0.08 0.01 0.20 13 6 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.11 0.43 -0.22 0.01 0.03 -0.02 0.02 0.06 -0.03 15 1 -0.49 -0.07 0.03 -0.05 -0.01 0.00 -0.07 -0.01 0.00 16 1 0.22 -0.38 -0.23 0.02 -0.03 -0.02 0.03 -0.04 -0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3096.2634 3188.4934 3188.6000 Red. masses -- 1.0325 1.1089 1.1090 Frc consts -- 5.8321 6.6421 6.6431 IR Inten -- 0.0007 0.0023 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.02 -0.03 0.03 -0.03 0.00 -0.02 2 1 0.06 0.25 -0.15 0.08 0.31 -0.18 -0.01 -0.03 0.02 3 1 0.11 0.01 0.28 -0.07 -0.01 -0.16 0.10 0.01 0.26 4 1 -0.30 -0.05 0.01 0.19 0.03 0.00 0.24 0.04 -0.01 5 6 -0.02 0.00 0.00 0.00 0.03 0.02 -0.01 0.06 0.03 6 1 0.05 0.24 -0.14 -0.03 -0.12 0.07 -0.05 -0.24 0.14 7 1 0.12 -0.22 -0.14 0.11 -0.21 -0.14 0.22 -0.42 -0.27 8 1 0.10 0.01 0.27 -0.05 0.00 -0.13 -0.09 0.00 -0.25 9 6 0.00 0.02 -0.01 0.03 -0.03 -0.05 0.01 0.00 0.00 10 1 0.12 -0.22 -0.15 -0.25 0.43 0.29 -0.01 0.02 0.02 11 1 -0.28 -0.03 0.01 -0.24 -0.03 0.00 -0.10 -0.01 0.00 12 1 0.11 0.02 0.26 0.14 0.02 0.31 -0.02 0.00 -0.06 13 6 0.01 0.00 0.02 -0.01 0.04 0.00 0.03 -0.05 -0.01 14 1 0.06 0.25 -0.13 -0.06 -0.24 0.13 0.07 0.27 -0.15 15 1 -0.28 -0.04 0.02 0.01 0.01 0.00 -0.18 -0.03 0.01 16 1 0.12 -0.22 -0.13 0.13 -0.22 -0.14 -0.22 0.38 0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3189.2335 3189.8201 3190.0301 Red. masses -- 1.1088 1.1099 1.1100 Frc consts -- 6.6449 6.6540 6.6553 IR Inten -- 0.0009 0.0002 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.04 0.02 -0.04 0.01 -0.05 2 1 -0.01 -0.04 0.02 0.09 0.38 -0.22 -0.06 -0.20 0.11 3 1 -0.03 0.00 -0.07 -0.01 -0.01 -0.01 0.20 0.01 0.49 4 1 -0.12 -0.02 0.00 0.43 0.07 -0.01 0.29 0.05 -0.02 5 6 -0.01 0.03 -0.04 0.00 0.00 -0.05 0.01 -0.03 0.03 6 1 -0.06 -0.31 0.17 -0.04 -0.20 0.10 0.06 0.31 -0.17 7 1 0.00 -0.01 -0.01 -0.06 0.13 0.07 -0.05 0.09 0.07 8 1 0.12 0.02 0.33 0.13 0.01 0.36 -0.08 -0.02 -0.22 9 6 0.04 0.00 0.01 0.02 0.02 0.04 0.05 0.00 0.02 10 1 -0.06 0.11 0.08 0.11 -0.17 -0.12 -0.04 0.09 0.07 11 1 -0.39 -0.05 0.01 -0.15 -0.01 0.01 -0.42 -0.05 0.01 12 1 -0.09 -0.02 -0.23 -0.15 -0.02 -0.36 -0.11 -0.02 -0.28 13 6 -0.06 -0.03 0.02 0.03 0.02 -0.01 -0.01 0.02 0.00 14 1 0.08 0.37 -0.19 -0.04 -0.20 0.10 -0.03 -0.12 0.06 15 1 0.54 0.07 -0.03 -0.29 -0.04 0.02 0.10 0.02 -0.01 16 1 0.04 -0.10 -0.05 -0.02 0.05 0.03 0.11 -0.18 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.6501 3194.9911 3195.2410 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6671 6.6687 6.6696 IR Inten -- 0.7968 0.7934 0.7912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.04 0.03 -0.05 0.00 -0.04 2 1 -0.01 -0.02 0.01 0.10 0.43 -0.25 -0.03 -0.07 0.04 3 1 0.02 0.00 0.05 -0.07 -0.01 -0.15 0.18 0.01 0.45 4 1 0.00 0.00 0.00 0.34 0.05 0.00 0.40 0.07 -0.02 5 6 0.00 -0.04 -0.03 0.01 -0.03 0.03 0.00 0.01 -0.04 6 1 0.03 0.16 -0.10 0.07 0.35 -0.19 -0.04 -0.20 0.10 7 1 -0.19 0.36 0.23 -0.04 0.09 0.06 -0.03 0.05 0.03 8 1 0.09 0.00 0.25 -0.09 -0.02 -0.25 0.11 0.01 0.29 9 6 0.03 -0.03 -0.04 -0.02 0.01 0.00 -0.05 -0.01 -0.03 10 1 -0.20 0.35 0.24 0.04 -0.08 -0.06 0.00 -0.01 -0.01 11 1 -0.21 -0.03 0.00 0.15 0.02 0.00 0.42 0.05 -0.01 12 1 0.10 0.01 0.24 0.00 0.00 0.01 0.15 0.03 0.39 13 6 0.03 -0.04 -0.01 -0.03 -0.04 0.02 -0.02 0.00 0.01 14 1 0.05 0.18 -0.10 0.09 0.37 -0.20 0.01 0.04 -0.02 15 1 -0.24 -0.04 0.02 0.35 0.04 -0.02 0.22 0.03 -0.01 16 1 -0.20 0.36 0.22 -0.04 0.05 0.04 0.07 -0.12 -0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84737 390.85031 390.85186 X 0.99855 -0.04953 -0.02087 Y 0.04923 0.99868 -0.01452 Z 0.02156 0.01347 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22160 0.22160 Rotational constants (GHZ): 4.61751 4.61747 4.61746 Zero-point vibrational energy 430810.6 (Joules/Mol) 102.96622 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.54 405.33 411.87 427.49 518.06 (Kelvin) 519.59 652.14 655.45 656.97 1058.66 1350.96 1351.80 1353.27 1547.83 1548.47 1551.19 1701.86 1703.39 1877.70 1878.25 1878.85 2091.26 2093.12 2094.43 2138.04 2139.15 2139.56 2159.99 2161.29 2174.58 2202.12 2204.01 2204.52 4442.12 4442.28 4442.68 4454.83 4587.53 4587.68 4588.59 4589.43 4589.74 4596.38 4596.87 4597.23 Zero-point correction= 0.164087 (Hartree/Particle) Thermal correction to Energy= 0.170741 Thermal correction to Enthalpy= 0.171685 Thermal correction to Gibbs Free Energy= 0.135149 Sum of electronic and zero-point Energies= -214.017184 Sum of electronic and thermal Energies= -214.010530 Sum of electronic and thermal Enthalpies= -214.009586 Sum of electronic and thermal Free Energies= -214.046122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.142 24.864 76.897 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.364 18.903 12.479 Vibration 1 0.630 1.864 2.303 Vibration 2 0.681 1.707 1.523 Vibration 3 0.684 1.699 1.496 Vibration 4 0.691 1.679 1.433 Vibration 5 0.735 1.555 1.122 Vibration 6 0.735 1.552 1.117 Vibration 7 0.812 1.354 0.786 Vibration 8 0.814 1.349 0.779 Vibration 9 0.815 1.346 0.776 Q Log10(Q) Ln(Q) Total Bot 0.685451D-62 -62.164024 -143.137954 Total V=0 0.204478D+14 13.310647 30.648897 Vib (Bot) 0.312579D-74 -74.505041 -171.554196 Vib (Bot) 1 0.109976D+01 0.041297 0.095090 Vib (Bot) 2 0.681840D+00 -0.166317 -0.382960 Vib (Bot) 3 0.669376D+00 -0.174330 -0.401410 Vib (Bot) 4 0.641097D+00 -0.193076 -0.444574 Vib (Bot) 5 0.509018D+00 -0.293267 -0.675271 Vib (Bot) 6 0.507163D+00 -0.294853 -0.678923 Vib (Bot) 7 0.377341D+00 -0.423266 -0.974605 Vib (Bot) 8 0.374724D+00 -0.426289 -0.981566 Vib (Bot) 9 0.373536D+00 -0.427667 -0.984740 Vib (V=0) 0.932459D+01 0.969630 2.232655 Vib (V=0) 1 0.170808D+01 0.232509 0.535372 Vib (V=0) 2 0.134552D+01 0.128891 0.296781 Vib (V=0) 3 0.133550D+01 0.125645 0.289307 Vib (V=0) 4 0.131302D+01 0.118272 0.272332 Vib (V=0) 5 0.121351D+01 0.084044 0.193519 Vib (V=0) 6 0.121219D+01 0.083571 0.192428 Vib (V=0) 7 0.112641D+01 0.051696 0.119033 Vib (V=0) 8 0.112483D+01 0.051089 0.117636 Vib (V=0) 9 0.112412D+01 0.050814 0.117003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874704D+05 4.941861 11.379056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017374 0.000014646 -0.000036821 2 1 0.000016939 -0.000000432 -0.000010437 3 1 0.000012007 -0.000028037 0.000001176 4 1 -0.000011315 -0.000021930 0.000027265 5 6 -0.000014126 -0.000029873 0.000000690 6 1 0.000051254 0.000020331 -0.000044677 7 1 -0.000008983 0.000001111 0.000020980 8 1 0.000010551 0.000050860 0.000022457 9 6 -0.000000754 -0.000025673 -0.000010346 10 1 0.000003758 0.000003216 0.000001046 11 1 0.000003629 0.000016191 -0.000004731 12 1 -0.000023512 -0.000006106 0.000003098 13 6 0.000021633 0.000034023 -0.000057431 14 1 -0.000021607 -0.000008951 0.000045188 15 1 0.000010883 0.000014166 0.000017461 16 1 -0.000010555 -0.000002752 0.000010815 17 7 -0.000022428 -0.000030791 0.000014268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057431 RMS 0.000022632 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 --- 0.00127 0.00322 0.00332 0.00356 0.01065 Eigenvalues --- 0.01073 0.01691 0.01710 0.01720 0.05291 Eigenvalues --- 0.06363 0.06371 0.06386 0.06850 0.06863 Eigenvalues --- 0.06868 0.07895 0.07908 0.10813 0.10815 Eigenvalues --- 0.10820 0.11198 0.11208 0.11215 0.13239 Eigenvalues --- 0.13243 0.19564 0.19567 0.19583 0.23924 Eigenvalues --- 0.42133 0.42138 0.42171 0.61868 0.67041 Eigenvalues --- 0.67060 0.67099 0.77912 0.77919 0.77929 Eigenvalues --- 0.90611 0.90617 0.90654 0.94113 0.94124 Angle between quadratic step and forces= 70.56 degrees. Linear search not attempted -- first point. TrRot= 0.000014 0.000004 0.000003 0.000011 -0.000023 0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.23676 -0.00002 0.00000 -0.00010 -0.00011 -1.23686 Y1 2.19354 0.00001 0.00000 -0.00027 -0.00029 2.19325 Z1 -1.33974 -0.00004 0.00000 -0.00023 -0.00025 -1.33999 X2 -0.81560 0.00002 0.00000 0.00240 0.00234 -0.81326 Y2 3.92736 0.00000 0.00000 0.00039 0.00037 3.92773 Z2 -0.30991 -0.00001 0.00000 -0.00235 -0.00237 -0.31228 X3 -0.49012 0.00001 0.00000 -0.00215 -0.00211 -0.49223 Y3 2.31140 -0.00003 0.00000 -0.00280 -0.00281 2.30860 Z3 -3.25616 0.00000 0.00000 -0.00117 -0.00118 -3.25734 X4 -3.27226 -0.00001 0.00000 -0.00035 -0.00034 -3.27261 Y4 1.88065 -0.00002 0.00000 0.00065 0.00059 1.88124 Z4 -1.39297 0.00003 0.00000 0.00283 0.00276 -1.39022 X5 2.82181 -0.00001 0.00000 0.00013 0.00014 2.82195 Y5 0.40750 -0.00003 0.00000 0.00039 0.00045 0.40795 Z5 0.08660 0.00000 0.00000 0.00044 0.00051 0.08711 X6 3.21238 0.00005 0.00000 0.00039 0.00033 3.21271 Y6 2.15506 0.00002 0.00000 0.00119 0.00126 2.15632 Z6 1.10519 -0.00004 0.00000 -0.00096 -0.00089 1.10430 X7 3.69638 -0.00001 0.00000 0.00001 0.00003 3.69640 Y7 -1.18572 0.00000 0.00000 0.00106 0.00114 -1.18458 Z7 1.05658 0.00002 0.00000 0.00165 0.00174 1.05832 X8 3.53630 0.00001 0.00000 0.00063 0.00068 3.53698 Y8 0.53906 0.00005 0.00000 0.00005 0.00012 0.53918 Z8 -1.84117 0.00002 0.00000 0.00063 0.00071 -1.84045 X9 -0.56909 0.00000 0.00000 0.00019 0.00028 -0.56881 Y9 -2.41581 -0.00003 0.00000 0.00015 0.00014 -2.41567 Z9 -1.40573 -0.00001 0.00000 -0.00024 -0.00025 -1.40598 X10 0.33240 0.00000 0.00000 0.00082 0.00093 0.33333 Y10 -3.98680 0.00000 0.00000 0.00006 0.00007 -3.98673 Z10 -0.42423 0.00000 0.00000 -0.00101 -0.00100 -0.42523 X11 -2.60985 0.00000 0.00000 0.00019 0.00029 -2.60956 Y11 -2.69285 0.00002 0.00000 0.00011 0.00006 -2.69279 Z11 -1.45689 0.00000 0.00000 0.00035 0.00029 -1.45660 X12 0.17094 -0.00002 0.00000 -0.00080 -0.00066 0.17027 Y12 -2.26250 -0.00001 0.00000 0.00079 0.00080 -2.26170 Z12 -3.32220 0.00000 0.00000 -0.00054 -0.00054 -3.32273 X13 -1.01596 0.00002 0.00000 -0.00020 -0.00025 -1.01621 Y13 -0.18523 0.00003 0.00000 -0.00028 -0.00029 -0.18552 Z13 2.65886 -0.00006 0.00000 -0.00009 -0.00011 2.65875 X14 -0.59626 -0.00002 0.00000 0.00092 0.00081 -0.59545 Y14 1.56744 -0.00001 0.00000 -0.00148 -0.00149 1.56596 Z14 3.65690 0.00005 0.00000 0.00160 0.00159 3.65848 X15 -3.05319 0.00001 0.00000 -0.00045 -0.00048 -3.05367 Y15 -0.47986 0.00001 0.00000 0.00163 0.00157 -0.47829 Z15 2.57545 0.00002 0.00000 -0.00029 -0.00036 2.57509 X16 -0.11116 -0.00001 0.00000 -0.00200 -0.00203 -0.11319 Y16 -1.77322 0.00000 0.00000 -0.00175 -0.00175 -1.77497 Z16 3.60948 0.00001 0.00000 -0.00080 -0.00080 3.60867 X17 0.00001 -0.00002 0.00000 0.00013 0.00014 0.00015 Y17 0.00000 -0.00003 0.00000 0.00005 0.00006 0.00005 Z17 -0.00001 0.00001 0.00000 0.00015 0.00015 0.00014 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002805 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-2.081486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| BD817|03-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||Title Card Required||1,1|C,-0.654463,1.160769,-0.708959|H,-0. 431597,2.078268,-0.163999|H,-0.259362,1.223142,-1.723084|H,-1.731606,0 .995196,-0.73713|C,1.493238,0.21564,0.045827|H,1.699916,1.140408,0.584 841|H,1.956038,-0.627454,0.55912|H,1.871331,0.285258,-0.974304|C,-0.30 1151,-1.278391,-0.743878|H,0.175901,-2.109723,-0.224493|H,-1.381074,-1 .424996,-0.770953|H,0.090455,-1.197264,-1.758031|C,-0.537625,-0.098018 ,1.407008|H,-0.315528,0.829454,1.935147|H,-1.615679,-0.253929,1.362869 |H,-0.058824,-0.938347,1.910052|N,0.000005,-0.000002,-0.000003||Versio 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1082,0.00002243,0.00003079,-0.00001427|||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 15:46:43 2019.