Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11004. 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 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\ZIHANG_N(CH3)4_fre.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --- fre --- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.33886 -0.58892 0.37279 H -1.66707 -0.15072 1.31551 H -2.05665 -0.36065 -0.41532 H -1.2321 -1.66856 0.47971 C 0.46691 -0.59796 -1.30489 H -0.2647 -0.36886 -2.07995 H 1.43393 -0.16688 -1.56472 H 0.55907 -1.67763 -1.18543 C 1.00479 -0.30908 1.08313 H 1.96745 0.11994 0.80441 H 0.65874 0.12691 2.02048 H 1.09309 -1.39093 1.18434 C -0.13284 1.49595 -0.15104 H -0.8596 1.70837 -0.93535 H -0.47084 1.91766 0.79572 H 0.83871 1.91128 -0.41945 N -0.00001 0.00001 0.00001 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 -1.338858 -0.588917 0.372792 2 1 0 -1.667067 -0.150722 1.315514 3 1 0 -2.056648 -0.360645 -0.415321 4 1 0 -1.232101 -1.668560 0.479710 5 6 0 0.466912 -0.597958 -1.304886 6 1 0 -0.264698 -0.368859 -2.079946 7 1 0 1.433925 -0.166884 -1.564719 8 1 0 0.559067 -1.677630 -1.185429 9 6 0 1.004790 -0.309077 1.083134 10 1 0 1.967448 0.119938 0.804408 11 1 0 0.658744 0.126911 2.020481 12 1 0 1.093089 -1.390934 1.184338 13 6 0 -0.132841 1.495953 -0.151042 14 1 0 -0.859601 1.708370 -0.935350 15 1 0 -0.470839 1.917657 0.795723 16 1 0 0.838706 1.911281 -0.419450 17 7 0 -0.000006 0.000010 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090162 1.786514 0.000000 4 H 1.090164 1.786504 1.786505 0.000000 5 C 2.464851 3.408868 2.686261 2.686562 0.000000 6 H 2.686665 3.680132 2.445839 3.029345 1.090164 7 H 3.408869 4.232275 3.680049 3.680002 1.090162 8 H 2.686162 3.679923 3.028115 2.445619 1.090162 9 C 2.464870 2.686614 3.408875 2.686261 2.464834 10 H 3.408875 3.680243 4.232263 3.679846 2.686281 11 H 2.686578 2.446110 3.680244 3.028694 3.408856 12 H 2.686299 3.028827 3.679843 2.445421 2.686474 13 C 2.464866 2.686294 2.686602 3.408865 2.464858 14 H 2.686717 3.028962 2.446257 3.680327 2.686139 15 H 2.686120 2.445268 3.028544 3.679720 3.408849 16 H 3.408874 3.679790 3.680318 4.232256 2.686728 17 N 1.509413 2.128936 2.128931 2.128919 1.509413 6 7 8 9 10 6 H 0.000000 7 H 1.786497 0.000000 8 H 1.786514 1.786502 0.000000 9 C 3.408849 2.686168 2.686631 0.000000 10 H 3.679796 2.445338 3.028901 1.090162 0.000000 11 H 4.232261 3.679793 3.680239 1.090162 1.786502 12 H 3.680187 3.028495 2.446052 1.090162 1.786501 13 C 2.686183 2.686683 3.408859 2.464859 2.686543 14 H 2.445177 3.028687 3.679695 3.408860 3.679957 15 H 3.679690 3.680370 4.232229 2.686714 3.029375 16 H 3.028826 2.446364 3.680381 2.686137 2.445567 17 N 2.128928 2.128939 2.128920 1.509408 2.128924 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 C 2.686335 3.408850 0.000000 14 H 3.680125 4.232229 1.090156 0.000000 15 H 2.445968 3.680172 1.090156 1.786491 0.000000 16 H 3.028139 3.679874 1.090158 1.786497 1.786503 17 N 2.128936 2.128901 1.509406 2.128918 2.128900 16 17 16 H 0.000000 17 N 2.128929 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 1.308583 -0.652094 -0.375128 2 1 0 1.657940 -0.226761 -1.316139 3 1 0 2.036530 -0.462203 0.413851 4 1 0 1.149282 -1.724815 -0.486261 5 6 0 -0.495750 -0.579550 1.302552 6 1 0 0.246043 -0.389456 2.078481 7 1 0 -1.440616 -0.102815 1.564095 8 1 0 -0.640466 -1.652963 1.178879 9 6 0 -1.018500 -0.255441 -1.084306 10 1 0 -1.959119 0.218951 -0.803878 11 1 0 -0.651436 0.166796 -2.019951 12 1 0 -1.159474 -1.331296 -1.189734 13 6 0 0.205664 1.487086 0.156883 14 1 0 0.941796 1.660719 0.941995 15 1 0 0.563993 1.895486 -0.788236 16 1 0 -0.744501 1.948282 0.426939 17 7 0 0.000007 0.000010 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175351 4.6175237 4.6174660 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 213.0915739028 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272299 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.77D+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= 7.42D-01 1.78D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.64D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.91D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.32D-06. 7 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.30D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 265 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 -0.69897 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58034 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02630 -0.02630 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63901 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86859 1.86860 1.86860 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92366 1.92366 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44141 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47242 2.47844 2.47844 2.47845 2.66409 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71268 2.71268 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75279 2.95984 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03762 3.20525 3.20525 3.20526 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32455 3.32455 3.96327 Alpha virt. eigenvalues -- 4.31131 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 0.87319 0.06605 -0.13957 0.44690 2 2S -0.00003 0.04417 0.00333 -0.00703 0.02183 3 2PX -0.00023 -0.00070 -0.00001 0.00004 -0.00028 4 2PY 0.00012 0.00033 0.00002 -0.00019 0.00013 5 2PZ 0.00007 0.00019 0.00016 -0.00002 0.00008 6 3S -0.00017 -0.01507 -0.00111 0.00228 -0.00467 7 3PX 0.00006 0.00151 -0.00029 0.00049 -0.00032 8 3PY -0.00003 -0.00050 0.00005 0.00149 0.00023 9 3PZ -0.00002 -0.00030 -0.00155 -0.00005 0.00011 10 4XX 0.00021 -0.00782 -0.00054 0.00118 -0.00413 11 4YY 0.00006 -0.00768 -0.00059 0.00135 -0.00413 12 4ZZ 0.00003 -0.00768 -0.00063 0.00120 -0.00414 13 4XY -0.00011 0.00007 -0.00001 -0.00007 -0.00001 14 4XZ -0.00006 0.00004 0.00012 0.00001 -0.00001 15 4YZ 0.00003 -0.00002 -0.00001 0.00004 0.00000 16 2 H 1S -0.00002 0.00001 -0.00013 -0.00009 -0.00015 17 2S -0.00004 0.00225 -0.00051 -0.00082 0.00093 18 3PX 0.00005 -0.00002 0.00005 -0.00003 0.00003 19 3PY -0.00001 0.00010 0.00004 -0.00008 0.00001 20 3PZ -0.00003 -0.00014 0.00001 -0.00003 -0.00005 21 3 H 1S -0.00002 -0.00001 0.00015 -0.00006 -0.00016 22 2S -0.00004 0.00216 0.00091 -0.00070 0.00093 23 3PX 0.00005 0.00005 -0.00003 -0.00003 0.00005 24 3PY -0.00002 0.00006 -0.00002 -0.00009 0.00000 25 3PZ 0.00000 0.00016 0.00004 0.00002 0.00003 26 4 H 1S -0.00002 0.00003 -0.00001 0.00016 -0.00015 27 2S -0.00004 0.00238 0.00011 0.00046 0.00098 28 3PX 0.00004 -0.00011 0.00002 -0.00001 0.00001 29 3PY -0.00004 -0.00014 -0.00003 0.00003 -0.00006 30 3PZ -0.00001 0.00000 0.00010 0.00002 -0.00001 31 5 C 1S 0.00000 -0.27572 -0.67942 -0.44598 0.49949 32 2S -0.00003 -0.01400 -0.03441 -0.02254 0.02450 33 2PX 0.00009 -0.00021 -0.00014 -0.00016 0.00013 34 2PY 0.00010 -0.00003 -0.00020 -0.00027 0.00013 35 2PZ -0.00023 0.00020 0.00059 0.00029 -0.00032 36 3S -0.00017 0.00496 0.01189 0.00763 -0.00558 37 3PX -0.00002 0.00148 -0.00028 0.00049 0.00006 38 3PY -0.00003 -0.00047 0.00007 0.00150 0.00021 39 3PZ 0.00006 -0.00032 -0.00159 -0.00006 -0.00023 40 4XX 0.00004 0.00248 0.00595 0.00391 -0.00460 41 4YY 0.00005 0.00238 0.00593 0.00403 -0.00459 42 4ZZ 0.00020 0.00242 0.00613 0.00392 -0.00459 43 4XY 0.00004 -0.00001 0.00000 0.00005 0.00000 44 4XZ -0.00008 -0.00012 0.00000 -0.00004 0.00000 45 4YZ -0.00010 0.00001 -0.00005 -0.00008 -0.00001 46 6 H 1S -0.00002 -0.00011 0.00008 -0.00009 -0.00015 47 2S -0.00004 -0.00122 -0.00128 -0.00160 0.00108 48 3PX 0.00000 -0.00009 -0.00012 -0.00005 0.00004 49 3PY -0.00002 0.00004 -0.00004 -0.00010 0.00000 50 3PZ 0.00005 0.00001 -0.00005 -0.00003 0.00005 51 7 H 1S -0.00002 0.00014 -0.00005 -0.00005 -0.00016 52 2S -0.00004 0.00003 -0.00194 -0.00141 0.00104 53 3PX -0.00003 0.00004 0.00013 0.00002 -0.00006 54 3PY -0.00001 -0.00004 -0.00005 -0.00012 0.00002 55 3PZ 0.00004 -0.00002 0.00006 -0.00002 0.00003 56 8 H 1S -0.00002 -0.00007 -0.00008 0.00014 -0.00014 57 2S -0.00004 -0.00100 -0.00209 -0.00044 0.00114 58 3PX -0.00002 -0.00009 0.00004 -0.00001 -0.00001 59 3PY -0.00003 0.00006 0.00010 0.00008 -0.00007 60 3PZ 0.00004 0.00002 0.00010 0.00002 0.00000 61 9 C 1S 0.00000 -0.35670 0.71725 -0.32352 0.48956 62 2S -0.00003 -0.01810 0.03630 -0.01634 0.02399 63 2PX 0.00018 -0.00032 0.00039 -0.00021 0.00025 64 2PY 0.00005 0.00000 0.00008 -0.00019 0.00005 65 2PZ 0.00019 -0.00016 0.00053 -0.00017 0.00026 66 3S -0.00017 0.00637 -0.01246 0.00549 -0.00541 67 3PX -0.00004 0.00150 -0.00033 0.00049 0.00016 68 3PY -0.00001 -0.00048 0.00004 0.00150 0.00015 69 3PZ -0.00005 -0.00026 -0.00158 -0.00004 0.00026 70 4XX 0.00013 0.00326 -0.00631 0.00287 -0.00451 71 4YY 0.00002 0.00309 -0.00628 0.00292 -0.00451 72 4ZZ 0.00015 0.00308 -0.00644 0.00282 -0.00450 73 4XY 0.00003 -0.00003 -0.00002 0.00008 0.00001 74 4XZ 0.00014 0.00006 -0.00008 0.00004 0.00001 75 4YZ 0.00004 -0.00001 0.00000 0.00008 0.00001 76 10 H 1S -0.00002 0.00013 0.00007 -0.00004 -0.00016 77 2S -0.00004 -0.00021 0.00217 -0.00105 0.00101 78 3PX -0.00005 0.00005 -0.00009 0.00001 -0.00006 79 3PY 0.00000 -0.00004 0.00004 -0.00011 0.00002 80 3PZ -0.00003 -0.00003 0.00012 0.00000 0.00001 81 11 H 1S -0.00002 -0.00010 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0.00000 0.00000 0.00000 124 2PY -0.00016 -0.00249 0.00000 0.00002 0.00000 125 2PZ -0.00007 -0.00115 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00002 0.00005 -0.00002 127 3PX -0.00054 -0.00249 0.00000 0.00002 0.00000 128 3PY -0.00313 -0.00761 -0.00001 0.00017 -0.00002 129 3PZ -0.00051 -0.00250 0.00000 0.00001 0.00000 130 4XX 0.00000 0.00014 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00027 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00016 0.00000 0.00000 0.00000 133 4XY 0.00005 0.00013 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00008 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00014 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09195 0.10133 113 3PX 0.00000 0.00000 0.00017 114 3PY 0.00000 0.00000 0.00000 0.00016 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 116 16 H 1S -0.00040 -0.00527 0.00006 0.00000 0.00002 117 2S -0.00527 -0.01262 0.00019 0.00001 -0.00002 118 3PX 0.00003 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00006 0.00018 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 -0.00002 -0.00038 0.00000 0.00000 0.00000 124 2PY -0.00022 -0.00346 0.00000 0.00002 0.00000 125 2PZ -0.00005 -0.00093 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00004 -0.00003 127 3PX -0.00023 -0.00089 0.00000 0.00001 0.00000 128 3PY -0.00377 -0.00995 0.00000 0.00022 -0.00005 129 3PZ -0.00018 -0.00176 0.00000 -0.00001 0.00000 130 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 131 4YY 0.00005 -0.00002 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00015 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00005 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00021 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00039 119 3PY 0.00000 0.00000 0.00000 0.00018 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 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 -0.00005 -0.00085 0.00000 0.00000 0.00000 124 2PY -0.00023 -0.00369 0.00000 0.00002 0.00000 125 2PZ -0.00001 -0.00022 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00003 0.00004 0.00000 127 3PX -0.00013 -0.00158 0.00000 -0.00001 0.00000 128 3PY -0.00392 -0.01051 -0.00005 0.00023 0.00000 129 3PZ -0.00013 -0.00051 0.00000 0.00001 0.00000 130 4XX 0.00000 0.00013 0.00000 0.00000 0.00000 131 4YY 0.00006 0.00005 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00007 0.00000 0.00000 0.00000 133 4XY 0.00006 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00001 0.00003 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 0.53113 124 2PY 0.00000 0.00000 0.00000 0.53113 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 0.15963 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 0.15963 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 0.18056 128 3PY 0.00000 0.00000 0.18056 129 3PZ 0.00000 0.00000 0.00000 0.18056 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00143 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00013 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00009 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 0.00160 132 4ZZ -0.00014 0.00146 133 4XY 0.00000 0.00000 0.00110 134 4XZ 0.00000 0.00000 0.00000 0.00128 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.61028 4 2PY 0.72736 5 2PZ 0.75325 6 3S 0.60779 7 3PX 0.16895 8 3PY 0.30566 9 3PZ 0.33588 10 4XX -0.00586 11 4YY -0.00699 12 4ZZ -0.00903 13 4XY 0.00758 14 4XZ 0.00988 15 4YZ 0.00402 16 2 H 1S 0.52577 17 2S 0.28074 18 3PX 0.00250 19 3PY 0.00275 20 3PZ 0.00662 21 3 H 1S 0.52577 22 2S 0.28073 23 3PX 0.00477 24 3PY 0.00219 25 3PZ 0.00490 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00155 29 3PY 0.00799 30 3PZ 0.00232 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.74370 34 2PY 0.73550 35 2PZ 0.61170 36 3S 0.60777 37 3PX 0.32471 38 3PY 0.31514 39 3PZ 0.17062 40 4XX -0.00935 41 4YY -0.00709 42 4ZZ -0.00551 43 4XY 0.00489 44 4XZ 0.01030 45 4YZ 0.00636 46 6 H 1S 0.52577 47 2S 0.28074 48 3PX 0.00447 49 3PY 0.00224 50 3PZ 0.00516 51 7 H 1S 0.52577 52 2S 0.28074 53 3PX 0.00669 54 3PY 0.00300 55 3PZ 0.00217 56 8 H 1S 0.52577 57 2S 0.28074 58 3PX 0.00234 59 3PY 0.00798 60 3PZ 0.00154 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.67168 64 2PY 0.76012 65 2PZ 0.65910 66 3S 0.60778 67 3PX 0.24064 68 3PY 0.34389 69 3PZ 0.22595 70 4XX -0.00799 71 4YY -0.00733 72 4ZZ -0.00722 73 4XY 0.00534 74 4XZ 0.01212 75 4YZ 0.00468 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00670 79 3PY 0.00322 80 3PZ 0.00194 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00221 84 3PY 0.00301 85 3PZ 0.00664 86 12 H 1S 0.52577 87 2S 0.28074 88 3PX 0.00206 89 3PY 0.00785 90 3PZ 0.00195 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.76221 94 2PY 0.56488 95 2PZ 0.76382 96 3S 0.60777 97 3PX 0.34632 98 3PY 0.11595 99 3PZ 0.34820 100 4XX -0.00950 101 4YY -0.00156 102 4ZZ -0.00910 103 4XY 0.00645 104 4XZ 0.00777 105 4YZ 0.00554 106 14 H 1S 0.52577 107 2S 0.28074 108 3PX 0.00491 109 3PY 0.00172 110 3PZ 0.00524 111 15 H 1S 0.52578 112 2S 0.28074 113 3PX 0.00293 114 3PY 0.00262 115 3PZ 0.00632 116 16 H 1S 0.52577 117 2S 0.28073 118 3PX 0.00632 119 3PY 0.00289 120 3PZ 0.00265 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82471 124 2PY 0.82472 125 2PZ 0.82472 126 3S 0.88667 127 3PX 0.41424 128 3PY 0.41424 129 3PZ 0.41424 130 4XX -0.00337 131 4YY -0.00228 132 4ZZ -0.00316 133 4XY 0.00984 134 4XZ 0.01160 135 4YZ 0.00943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928728 0.390121 0.390122 0.390121 -0.045929 -0.002991 2 H 0.390121 0.499888 -0.023036 -0.023035 0.003862 0.000010 3 H 0.390122 -0.023036 0.499890 -0.023038 -0.002988 0.003155 4 H 0.390121 -0.023035 -0.023038 0.499894 -0.002992 -0.000388 5 C -0.045929 0.003862 -0.002988 -0.002992 4.928710 0.390122 6 H -0.002991 0.000010 0.003155 -0.000388 0.390122 0.499898 7 H 0.003862 -0.000192 0.000011 0.000010 0.390122 -0.023038 8 H -0.002990 0.000011 -0.000390 0.003156 0.390123 -0.023035 9 C -0.045926 -0.002988 0.003862 -0.002992 -0.045928 0.003862 10 H 0.003862 0.000010 -0.000192 0.000011 -0.002993 0.000011 11 H -0.002987 0.003153 0.000010 -0.000389 0.003863 -0.000192 12 H -0.002992 -0.000389 0.000011 0.003158 -0.002988 0.000010 13 C -0.045926 -0.002993 -0.002987 0.003862 -0.045925 -0.002994 14 H -0.002987 -0.000389 0.003152 0.000010 -0.002993 0.003159 15 H -0.002993 0.003159 -0.000389 0.000011 0.003863 0.000011 16 H 0.003862 0.000011 0.000010 -0.000192 -0.002986 -0.000389 17 N 0.240697 -0.028836 -0.028840 -0.028838 0.240689 -0.028837 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045926 0.003862 -0.002987 -0.002992 2 H -0.000192 0.000011 -0.002988 0.000010 0.003153 -0.000389 3 H 0.000011 -0.000390 0.003862 -0.000192 0.000010 0.000011 4 H 0.000010 0.003156 -0.002992 0.000011 -0.000389 0.003158 5 C 0.390122 0.390123 -0.045928 -0.002993 0.003863 -0.002988 6 H -0.023038 -0.023035 0.003862 0.000011 -0.000192 0.000010 7 H 0.499899 -0.023038 -0.002992 0.003158 0.000011 -0.000389 8 H -0.023038 0.499899 -0.002988 -0.000389 0.000010 0.003153 9 C -0.002992 -0.002988 4.928713 0.390123 0.390122 0.390122 10 H 0.003158 -0.000389 0.390123 0.499895 -0.023037 -0.023037 11 H 0.000011 0.000010 0.390122 -0.023037 0.499892 -0.023036 12 H -0.000389 0.003153 0.390122 -0.023037 -0.023036 0.499899 13 C -0.002986 0.003863 -0.045926 -0.002992 -0.002988 0.003863 14 H -0.000389 0.000011 0.003862 0.000010 0.000011 -0.000192 15 H 0.000010 -0.000192 -0.002990 -0.000388 0.003154 0.000010 16 H 0.003151 0.000010 -0.002990 0.003156 -0.000390 0.000011 17 N -0.028839 -0.028839 0.240691 -0.028836 -0.028839 -0.028840 13 14 15 16 17 1 C -0.045926 -0.002987 -0.002993 0.003862 0.240697 2 H -0.002993 -0.000389 0.003159 0.000011 -0.028836 3 H -0.002987 0.003152 -0.000389 0.000010 -0.028840 4 H 0.003862 0.000010 0.000011 -0.000192 -0.028838 5 C -0.045925 -0.002993 0.003863 -0.002986 0.240689 6 H -0.002994 0.003159 0.000011 -0.000389 -0.028837 7 H -0.002986 -0.000389 0.000010 0.003151 -0.028839 8 H 0.003863 0.000011 -0.000192 0.000010 -0.028839 9 C -0.045926 0.003862 -0.002990 -0.002990 0.240691 10 H -0.002992 0.000010 -0.000388 0.003156 -0.028836 11 H -0.002988 0.000011 0.003154 -0.000390 -0.028839 12 H 0.003863 -0.000192 0.000010 0.000011 -0.028840 13 C 4.928707 0.390123 0.390123 0.390124 0.240689 14 H 0.390123 0.499896 -0.023037 -0.023037 -0.028838 15 H 0.390123 -0.023037 0.499899 -0.023036 -0.028839 16 H 0.390124 -0.023037 -0.023036 0.499892 -0.028839 17 N 0.240689 -0.028838 -0.028839 -0.028839 6.780286 Mulliken charges: 1 1 C -0.195655 2 H 0.181632 3 H 0.181636 4 H 0.181631 5 C -0.195630 6 H 0.181625 7 H 0.181629 8 H 0.181625 9 C -0.195638 10 H 0.181629 11 H 0.181632 12 H 0.181626 13 C -0.195636 14 H 0.181628 15 H 0.181626 16 H 0.181632 17 N -0.396991 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349244 5 C 0.349249 9 C 0.349248 13 C 0.349250 17 N -0.396991 APT charges: 1 1 C 0.190845 2 H 0.049968 3 H 0.049976 4 H 0.049961 5 C 0.190850 6 H 0.049968 7 H 0.049965 8 H 0.049966 9 C 0.190844 10 H 0.049964 11 H 0.049970 12 H 0.049967 13 C 0.190832 14 H 0.049970 15 H 0.049963 16 H 0.049969 17 N -0.362977 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340750 5 C 0.340749 9 C 0.340744 13 C 0.340733 17 N -0.362977 Electronic spatial extent (au): = 447.1159 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8377 ZZ= -25.8378 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3970 YYY= 1.0428 ZZZ= 0.3322 XYY= 0.2911 XXY= -0.5440 XXZ= -0.5379 XZZ= -0.6879 YZZ= -0.4985 YYZ= 0.2057 XYZ= 0.1717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.7711 YYYY= -169.1352 ZZZZ= -172.8941 XXXY= -4.5975 XXXZ= 0.6089 YYYX= 1.7693 YYYZ= 1.5963 ZZZX= 0.5611 ZZZY= -3.7940 XXYY= -59.5232 XXZZ= -55.7594 YYZZ= -60.3959 XXYZ= 2.1979 YYXZ= -1.1704 ZZXY= 2.8275 N-N= 2.130915739028D+02 E-N=-9.116438437986D+02 KE= 2.120122290751D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648800 21.960530 2 O -10.414342 15.884867 3 O -10.414340 15.884876 4 O -10.414339 15.884867 5 O -10.414322 15.880965 6 O -1.196463 1.779478 7 O -0.925563 1.425119 8 O -0.925562 1.425118 9 O -0.925558 1.425121 10 O -0.807464 1.477460 11 O -0.698967 1.209854 12 O -0.698965 1.209856 13 O -0.698965 1.209862 14 O -0.622469 1.005205 15 O -0.622468 1.005209 16 O -0.580345 1.123507 17 O -0.580345 1.123510 18 O -0.580344 1.123506 19 O -0.579346 1.322396 20 O -0.579345 1.322400 21 O -0.579342 1.322409 22 V -0.133013 1.097677 23 V -0.068621 1.894042 24 V -0.066625 1.237151 25 V -0.066623 1.237239 26 V -0.066623 1.237206 27 V -0.026307 1.422542 28 V -0.026305 1.422530 29 V -0.026304 1.422566 30 V -0.011621 0.925590 31 V -0.011619 0.925591 32 V -0.004251 1.250943 33 V -0.004249 1.250933 34 V -0.004249 1.250933 35 V 0.038869 1.082422 36 V 0.038870 1.082424 37 V 0.038872 1.082423 38 V 0.291647 1.860689 39 V 0.291650 1.860708 40 V 0.291651 1.860713 41 V 0.296802 1.612211 42 V 0.296804 1.612214 43 V 0.371323 2.562110 44 V 0.448442 1.799412 45 V 0.448444 1.799421 46 V 0.448447 1.799433 47 V 0.548246 2.690269 48 V 0.548248 2.690265 49 V 0.548250 2.690279 50 V 0.624800 2.184622 51 V 0.624803 2.184653 52 V 0.624811 2.184766 53 V 0.678514 2.039218 54 V 0.678518 2.039017 55 V 0.678522 2.038959 56 V 0.679689 2.465017 57 V 0.730030 2.008203 58 V 0.731187 2.542686 59 V 0.731189 2.542690 60 V 0.731195 2.542694 61 V 0.738257 2.409637 62 V 0.738258 2.409637 63 V 0.779160 2.515056 64 V 0.779162 2.515059 65 V 0.779163 2.515065 66 V 1.035899 2.366872 67 V 1.035899 2.366874 68 V 1.274947 2.475881 69 V 1.274948 2.475878 70 V 1.274968 2.475897 71 V 1.302848 2.559938 72 V 1.302849 2.559941 73 V 1.302852 2.559944 74 V 1.588212 3.270611 75 V 1.618803 3.118228 76 V 1.618809 3.118206 77 V 1.618811 3.118245 78 V 1.639007 2.948485 79 V 1.639014 2.948491 80 V 1.692757 3.372697 81 V 1.692764 3.372719 82 V 1.692776 3.372728 83 V 1.822268 2.892479 84 V 1.822270 2.892479 85 V 1.822273 2.892478 86 V 1.836605 2.834267 87 V 1.868587 3.234792 88 V 1.868596 3.234804 89 V 1.868599 3.234817 90 V 1.905981 3.698770 91 V 1.913215 3.202573 92 V 1.913219 3.202578 93 V 1.913222 3.202573 94 V 1.923660 3.138796 95 V 1.923665 3.138801 96 V 2.104972 3.465583 97 V 2.104978 3.465591 98 V 2.104982 3.465593 99 V 2.218197 3.347322 100 V 2.218197 3.347323 101 V 2.218203 3.347332 102 V 2.407205 3.679671 103 V 2.407211 3.679679 104 V 2.441410 3.628031 105 V 2.441415 3.628002 106 V 2.441420 3.627993 107 V 2.472423 3.568748 108 V 2.478440 3.769122 109 V 2.478441 3.769107 110 V 2.478448 3.769083 111 V 2.664093 3.788464 112 V 2.664098 3.788470 113 V 2.664103 3.788475 114 V 2.712676 4.020632 115 V 2.712678 4.020635 116 V 2.752782 4.201847 117 V 2.752784 4.201850 118 V 2.752788 4.201864 119 V 2.959841 4.909523 120 V 3.037604 4.951375 121 V 3.037609 4.951385 122 V 3.037617 4.951407 123 V 3.205249 5.056646 124 V 3.205254 5.056656 125 V 3.205256 5.056660 126 V 3.233272 5.099101 127 V 3.233275 5.099098 128 V 3.233275 5.099090 129 V 3.324548 5.147193 130 V 3.324550 5.147192 131 V 3.963267 10.541358 132 V 4.311307 10.095351 133 V 4.331754 10.115396 134 V 4.331760 10.115396 135 V 4.331763 10.115398 Total kinetic energy from orbitals= 2.120122290751D+02 Exact polarizability: 47.612 0.000 47.612 0.000 0.000 47.612 Approx polarizability: 63.536 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: fre 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 -0.47638 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) 0.90522 -0.27184 6 C 1 px Ryd( 3p) 0.00321 0.42926 7 C 1 py Val( 2p) 1.19275 -0.29415 8 C 1 py Ryd( 3p) 0.00311 0.50106 9 C 1 pz Val( 2p) 1.25633 -0.29908 10 C 1 pz Ryd( 3p) 0.00308 0.51695 11 C 1 dxy Ryd( 3d) 0.00075 1.97033 12 C 1 dxz Ryd( 3d) 0.00087 2.20745 13 C 1 dyz Ryd( 3d) 0.00046 2.01561 14 C 1 dx2y2 Ryd( 3d) 0.00092 2.17595 15 C 1 dz2 Ryd( 3d) 0.00077 2.13440 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) 0.00011 2.19100 19 H 2 py Ryd( 2p) 0.00008 2.24765 20 H 2 pz Ryd( 2p) 0.00030 2.66392 21 H 3 S Val( 1S) 0.72993 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47454 23 H 3 px Ryd( 2p) 0.00025 2.42984 24 H 3 py Ryd( 2p) 0.00006 2.17202 25 H 3 pz Ryd( 2p) 0.00020 2.50071 26 H 4 S Val( 1S) 0.72994 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00005 2.11910 29 H 4 py Ryd( 2p) 0.00039 2.81006 30 H 4 pz Ryd( 2p) 0.00006 2.17341 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11516 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13163 35 C 5 px Val( 2p) 1.23286 -0.29726 36 C 5 px Ryd( 3p) 0.00309 0.51109 37 C 5 py Val( 2p) 1.21272 -0.29570 38 C 5 py Ryd( 3p) 0.00310 0.50606 39 C 5 pz Val( 2p) 0.90872 -0.27211 40 C 5 pz Ryd( 3p) 0.00321 0.43015 41 C 5 dxy Ryd( 3d) 0.00053 2.05569 42 C 5 dxz Ryd( 3d) 0.00094 2.18832 43 C 5 dyz Ryd( 3d) 0.00062 1.94475 44 C 5 dx2y2 Ryd( 3d) 0.00079 2.23839 45 C 5 dz2 Ryd( 3d) 0.00089 2.07659 46 H 6 S Val( 1S) 0.72994 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00017 2.45522 49 H 6 py Ryd( 2p) 0.00006 2.17551 50 H 6 pz Ryd( 2p) 0.00027 2.47186 51 H 7 S Val( 1S) 0.72993 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00031 2.66751 54 H 7 py Ryd( 2p) 0.00010 2.27642 55 H 7 pz Ryd( 2p) 0.00009 2.15867 56 H 8 S Val( 1S) 0.72993 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00007 2.17532 59 H 8 py Ryd( 2p) 0.00039 2.81184 60 H 8 pz Ryd( 2p) 0.00005 2.11542 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 4.13162 65 C 9 px Val( 2p) 1.05600 -0.28354 66 C 9 px Ryd( 3p) 0.00316 0.46692 67 C 9 py Val( 2p) 1.27318 -0.30039 68 C 9 py Ryd( 3p) 0.00308 0.52115 69 C 9 pz Val( 2p) 1.02512 -0.28114 70 C 9 pz Ryd( 3p) 0.00317 0.45921 71 C 9 dxy Ryd( 3d) 0.00052 2.05032 72 C 9 dxz Ryd( 3d) 0.00123 2.10413 73 C 9 dyz Ryd( 3d) 0.00045 2.00499 74 C 9 dx2y2 Ryd( 3d) 0.00087 2.20778 75 C 9 dz2 Ryd( 3d) 0.00070 2.13653 76 H 10 S Val( 1S) 0.72994 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00034 2.64927 79 H 10 py Ryd( 2p) 0.00011 2.28887 80 H 10 pz Ryd( 2p) 0.00005 2.16446 81 H 11 S Val( 1S) 0.72993 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47454 83 H 11 px Ryd( 2p) 0.00006 2.19828 84 H 11 py Ryd( 2p) 0.00009 2.26342 85 H 11 pz Ryd( 2p) 0.00034 2.64087 86 H 12 S Val( 1S) 0.72994 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00007 2.14927 89 H 12 py Ryd( 2p) 0.00037 2.81445 90 H 12 pz Ryd( 2p) 0.00006 2.13885 91 C 13 S Cor( 1S) 1.99947 -10.29164 92 C 13 S Val( 2S) 1.11516 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10844 94 C 13 S Ryd( 4S) 0.00001 4.13163 95 C 13 px Val( 2p) 1.27831 -0.30078 96 C 13 px Ryd( 3p) 0.00307 0.52244 97 C 13 py Val( 2p) 0.79373 -0.26319 98 C 13 py Ryd( 3p) 0.00325 0.40142 99 C 13 pz Val( 2p) 1.28226 -0.30109 100 C 13 pz Ryd( 3p) 0.00307 0.52341 101 C 13 dxy Ryd( 3d) 0.00051 2.03274 102 C 13 dxz Ryd( 3d) 0.00081 2.25523 103 C 13 dyz Ryd( 3d) 0.00043 1.99374 104 C 13 dx2y2 Ryd( 3d) 0.00120 2.09773 105 C 13 dz2 Ryd( 3d) 0.00082 2.12434 106 H 14 S Val( 1S) 0.72994 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00020 2.47212 109 H 14 py Ryd( 2p) 0.00008 2.11743 110 H 14 pz Ryd( 2p) 0.00022 2.51306 111 H 15 S Val( 1S) 0.72994 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00009 2.24176 114 H 15 py Ryd( 2p) 0.00013 2.20255 115 H 15 pz Ryd( 2p) 0.00027 2.65830 116 H 16 S Val( 1S) 0.72993 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47454 118 H 16 px Ryd( 2p) 0.00027 2.66164 119 H 16 py Ryd( 2p) 0.00015 2.23008 120 H 16 pz Ryd( 2p) 0.00008 2.21088 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 1.57285 124 N 17 S Ryd( 4S) 0.00000 3.84417 125 N 17 px Val( 2p) 1.34529 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77526 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77525 129 N 17 pz Val( 2p) 1.34530 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00085 1.89335 132 N 17 dxz Ryd( 3d) 0.00099 2.06178 133 N 17 dyz Ryd( 3d) 0.00082 1.85415 134 N 17 dx2y2 Ryd( 3d) 0.00098 2.05253 135 N 17 dz2 Ryd( 3d) 0.00093 1.98789 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48343 1.99947 4.46947 0.01450 6.48343 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48342 1.99947 4.46946 0.01450 6.48342 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72993 0.00100 0.73094 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48342 1.99947 4.46946 0.01450 6.48342 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48342 1.99947 4.46946 0.01450 6.48342 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 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 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 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 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2613 0.0186 0.3441 -0.0176 -0.7402 0.0065 0.0044 -0.0075 -0.0154 -0.0033 0.0141 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0104 -0.0066 0.0195 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 0.5609 0.0133 0.1578 -0.0143 0.6286 -0.0178 0.0057 0.0181 0.0069 0.0054 0.0094 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0178 -0.0019 -0.0144 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 0.1411 -0.0257 0.8413 -0.0033 0.0836 0.0052 -0.0099 -0.0010 -0.0028 0.0173 0.0109 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0004 -0.0228 -0.0032 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 -0.7701 -0.0327 0.3838 0.0163 0.2208 0.0094 -0.0263 -0.0151 0.0075 0.0199 -0.0165 ( 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 0.7506 -0.0001 -0.3741 0.0001 -0.2152 0.0000 -0.0116 -0.0066 0.0033 0.0087 -0.0073 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 0.5927 -0.0193 0.1571 -0.0130 0.5989 0.0125 0.0064 0.0187 0.0059 0.0098 0.0019 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0132 -0.0021 -0.0188 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 -0.7419 0.0043 0.3839 -0.0171 0.1919 0.0197 -0.0168 -0.0046 0.0032 0.0095 -0.0110 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0199 -0.0078 -0.0087 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 0.1088 0.0069 0.8426 -0.0046 0.1129 -0.0251 -0.0036 -0.0011 -0.0087 0.0183 0.0100 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0042 -0.0226 0.0011 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 0.2918 0.0124 0.3411 0.0145 -0.7666 -0.0326 0.0089 -0.0199 -0.0233 -0.0014 0.0250 ( 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 -0.2844 0.0000 -0.3324 0.0000 0.7472 -0.0001 0.0039 -0.0087 -0.0102 -0.0006 0.0110 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 -0.7325 -0.0051 0.3783 -0.0112 0.2344 -0.0234 -0.0150 -0.0116 0.0063 0.0084 -0.0073 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0212 -0.0086 -0.0025 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 -0.3022 0.0234 -0.3370 0.0105 0.7278 0.0063 -0.0069 0.0139 0.0133 0.0001 -0.0103 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0044 0.0076 -0.0213 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 0.0998 0.0163 0.8483 -0.0105 0.0709 0.0180 -0.0020 0.0004 -0.0005 0.0197 0.0115 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0055 -0.0218 -0.0050 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 -0.5994 -0.0255 -0.1504 -0.0064 -0.6381 -0.0271 -0.0080 -0.0341 -0.0085 -0.0150 -0.0111 ( 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 0.5842 -0.0001 0.1465 0.0000 0.6220 -0.0001 -0.0035 -0.0150 -0.0038 -0.0066 -0.0049 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 0.5801 -0.0066 0.1202 0.0242 0.6194 -0.0082 0.0011 0.0195 0.0013 0.0095 0.0071 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0150 -0.0075 -0.0158 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 0.2811 -0.0013 0.3060 0.0209 -0.7496 0.0160 0.0033 -0.0115 -0.0097 0.0011 0.0169 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0076 -0.0121 0.0181 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 -0.7542 0.0170 0.3477 0.0202 0.2119 -0.0010 -0.0116 -0.0088 0.0030 0.0149 -0.0090 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0181 -0.0131 -0.0057 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 -0.1210 -0.0051 -0.8752 -0.0372 -0.0923 -0.0039 0.0094 0.0010 0.0072 -0.0335 -0.0196 ( 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 0.1180 0.0000 0.8530 -0.0001 0.0900 0.0000 0.0041 0.0004 0.0032 -0.0147 -0.0086 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 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 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0098 0.4250 0.0196 0.8486 0.0002 0.0073 -0.1375 0.0150 0.0822 -0.2607 -0.0703 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0048 0.2077 -0.0026 -0.1119 0.0212 0.9193 0.0486 -0.2761 0.0420 -0.0610 0.1214 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 -0.0379 0.5266 0.0189 -0.2624 0.0109 -0.1509 -0.0853 -0.0491 0.0245 0.0643 -0.0536 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0293 -0.6735 -0.0146 0.3356 -0.0084 0.1931 -0.1057 -0.0608 0.0303 0.0797 -0.0663 26. (0.00002) RY*( 5) C 1 s( 2.39%)p 0.97( 2.32%)d39.92( 95.29%) 27. (0.00001) RY*( 6) C 1 s( 0.72%)p11.02( 7.90%)d99.99( 91.38%) 28. (0.00001) RY*( 7) C 1 s( 0.17%)p 5.23( 0.90%)d99.99( 98.93%) 29. (0.00001) RY*( 8) C 1 s( 1.40%)p 5.10( 7.15%)d65.26( 91.45%) 30. (0.00001) RY*( 9) C 1 s( 0.96%)p 2.00( 1.92%)d99.99( 97.12%) 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 0.0210 0.0131 -0.0390 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 0.0359 0.0038 0.0289 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 0.0010 -0.0457 -0.0065 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.7217 -0.0142 -0.6163 0.0000 0.0004 -0.0469 -0.2139 0.1339 0.1804 -0.0191 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 0.0123 0.5317 0.0144 0.6230 0.0111 0.4795 0.1001 -0.1346 -0.0915 -0.0903 -0.2327 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0144 -0.1995 0.0168 -0.2332 -0.0378 0.5242 0.0287 -0.0645 -0.0755 -0.0045 0.0812 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 -0.0111 0.2552 -0.0130 0.2983 0.0292 -0.6704 0.0356 -0.0800 -0.0935 -0.0056 0.1006 48. (0.00001) RY*( 5) C 5 s( 0.27%)p 5.03( 1.34%)d99.99( 98.39%) 49. (0.00001) RY*( 6) C 5 s( 1.25%)p 5.40( 6.74%)d73.68( 92.01%) 50. (0.00001) RY*( 7) C 5 s( 1.78%)p 1.63( 2.90%)d53.65( 95.32%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.96%)d24.26( 96.04%) 52. (0.00002) RY*( 9) C 5 s( 2.34%)p 2.24( 5.25%)d39.45( 92.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0264 0.0043 0.0377 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0399 0.0155 0.0175 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0084 -0.0454 0.0024 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 -0.0024 -0.1051 0.0216 0.9353 -0.0028 -0.1216 0.1902 -0.0052 0.1916 -0.1387 -0.0815 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0160 -0.6925 0.0002 0.0066 0.0150 0.6489 0.0279 -0.0236 -0.0218 -0.1510 0.2724 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 0.0295 -0.4099 0.0074 -0.1028 0.0314 -0.4363 0.0260 0.1104 0.0277 0.0486 0.0360 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 -0.0228 0.5242 -0.0057 0.1315 -0.0243 0.5581 0.0323 0.1368 0.0343 0.0602 0.0446 70. (0.00001) RY*( 5) C 9 s( 0.21%)p18.70( 3.98%)d99.99( 95.81%) 71. (0.00002) RY*( 6) C 9 s( 4.07%)p 0.07( 0.28%)d23.53( 95.66%) 72. (0.00001) RY*( 7) C 9 s( 0.22%)p17.15( 3.69%)d99.99( 96.09%) 73. (0.00001) RY*( 8) C 9 s( 0.75%)p 5.56( 4.19%)d99.99( 95.06%) 74. (0.00001) RY*( 9) C 9 s( 0.39%)p20.50( 8.06%)d99.99( 91.55%) 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 -0.0426 0.0172 0.0050 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 0.0087 0.0152 -0.0428 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 -0.0112 -0.0437 -0.0102 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0217 0.9400 -0.0030 -0.1306 0.0001 0.0052 -0.2925 -0.0858 0.0173 -0.0472 -0.0581 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0187 -0.0022 -0.0970 0.0218 0.9439 0.0245 -0.1076 -0.2891 -0.0551 -0.0058 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 -0.0060 0.0828 -0.0431 0.5984 -0.0045 0.0631 0.0306 0.0032 0.0233 -0.1084 -0.0636 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 0.0046 -0.1059 0.0333 -0.7654 0.0035 -0.0807 0.0379 0.0040 0.0289 -0.1343 -0.0788 92. (0.00001) RY*( 5) C 13 s( 0.26%)p33.99( 8.78%)d99.99( 90.96%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 2.00%)d48.91( 97.99%) 94. (0.00001) RY*( 7) C 13 s( 0.15%)p56.34( 8.35%)d99.99( 91.50%) 95. (0.00002) RY*( 8) C 13 s( 3.95%)p 0.17( 0.66%)d24.14( 95.38%) 96. (0.00001) RY*( 9) C 13 s( 1.28%)p 0.31( 0.39%)d76.71( 98.33%) 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 0.0300 0.0151 0.0317 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0152 0.0243 -0.0363 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 -0.0362 0.0264 0.0115 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6067 -0.4263 0.6126 0.2720 0.0310 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 -0.4589 -0.0620 0.5432 -0.3653 0.5976 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 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0001 0.0003 -0.0002 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0004 0.0000 0.0182 0.2168 -0.0017 -0.0204 0.0082 0.0991 0.4412 0.7731 0.0664 0.0348 0.3801 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0002 0.0000 0.0044 0.0538 -0.0147 -0.1752 -0.0129 -0.1536 0.4368 -0.1946 -0.2039 -0.8199 -0.0006 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 -0.0001 0.0000 0.0072 0.0857 0.0135 0.1614 -0.0129 -0.1543 0.1079 -0.3633 -0.5145 0.2712 0.6786 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0001 -0.0106 -0.0048 0.9709 0.0413 -0.1669 -0.1215 -0.0882 0.0712 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 0.0022 0.0000 0.0067 -0.1318 -0.1309 0.0413 0.0126 -0.1444 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 0.0000 -0.0023 -0.0048 0.9709 0.0000 0.0106 0.0710 0.0400 0.0486 -0.1932 -0.1039 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 -0.2613 -0.0186 -0.3441 0.0176 0.7402 -0.0065 -0.0044 0.0075 0.0154 0.0033 -0.0141 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0104 0.0066 -0.0195 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 -0.5609 -0.0133 -0.1578 0.0143 -0.6286 0.0178 -0.0057 -0.0181 -0.0069 -0.0054 -0.0094 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0178 0.0019 0.0144 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 -0.1411 0.0257 -0.8413 0.0033 -0.0836 -0.0052 0.0099 0.0010 0.0028 -0.0173 -0.0109 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0004 0.0228 0.0032 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 -0.7701 -0.0327 0.3838 0.0163 0.2208 0.0094 -0.0263 -0.0151 0.0075 0.0199 -0.0165 ( 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 0.7506 -0.0001 -0.3741 0.0001 -0.2152 0.0000 -0.0116 -0.0066 0.0033 0.0087 -0.0073 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 -0.5927 0.0193 -0.1571 0.0130 -0.5989 -0.0125 -0.0064 -0.0187 -0.0059 -0.0098 -0.0019 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0132 0.0021 0.0188 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 0.7419 -0.0043 -0.3839 0.0171 -0.1919 -0.0197 0.0168 0.0046 -0.0032 -0.0095 0.0110 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0199 0.0078 0.0087 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 -0.1088 -0.0069 -0.8426 0.0046 -0.1129 0.0251 0.0036 0.0011 0.0087 -0.0183 -0.0100 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0042 0.0226 -0.0011 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 0.2918 0.0124 0.3411 0.0145 -0.7666 -0.0326 0.0089 -0.0199 -0.0233 -0.0014 0.0250 ( 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 -0.2844 0.0000 -0.3324 0.0000 0.7472 -0.0001 0.0039 -0.0087 -0.0102 -0.0006 0.0110 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 0.7325 0.0051 -0.3783 0.0112 -0.2344 0.0234 0.0150 0.0116 -0.0063 -0.0084 0.0073 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0212 0.0086 0.0025 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 0.3022 -0.0234 0.3370 -0.0105 -0.7278 -0.0063 0.0069 -0.0139 -0.0133 -0.0001 0.0103 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0044 -0.0076 0.0213 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0998 -0.0163 -0.8483 0.0105 -0.0709 -0.0180 0.0020 -0.0004 0.0005 -0.0197 -0.0115 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0055 0.0218 0.0050 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 -0.5994 -0.0255 -0.1504 -0.0064 -0.6381 -0.0271 -0.0080 -0.0341 -0.0085 -0.0150 -0.0111 ( 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 0.5842 -0.0001 0.1465 0.0000 0.6220 -0.0001 -0.0035 -0.0150 -0.0038 -0.0066 -0.0049 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5801 0.0066 -0.1202 -0.0242 -0.6194 0.0082 -0.0011 -0.0195 -0.0013 -0.0095 -0.0071 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0150 0.0075 0.0158 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 -0.2811 0.0013 -0.3060 -0.0209 0.7496 -0.0160 -0.0033 0.0115 0.0097 -0.0011 -0.0169 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0076 0.0121 -0.0181 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 0.7542 -0.0170 -0.3477 -0.0202 -0.2119 0.0010 0.0116 0.0088 -0.0030 -0.0149 0.0090 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0181 0.0131 0.0057 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 -0.1210 -0.0051 -0.8752 -0.0372 -0.0923 -0.0039 0.0094 0.0010 0.0072 -0.0335 -0.0196 ( 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 0.1180 0.0000 0.8530 -0.0001 0.0900 0.0000 0.0041 0.0004 0.0032 -0.0147 -0.0086 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.27 1.60 0.040 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.93 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.21 1.60 0.039 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 / 23. RY*( 2) C 1 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.99 1.60 0.036 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.18 1.60 0.039 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 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 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.05 1.60 0.037 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.61 1.60 0.028 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.67 1.60 0.029 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /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 / 22. RY*( 1) C 1 1.28 1.60 0.041 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.87 1.60 0.033 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /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 /117. RY*( 8) N 17 0.66 11.08 0.076 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 /116. RY*( 7) N 17 0.67 11.08 0.077 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /118. RY*( 9) N 17 0.86 11.08 0.087 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 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 44(v),88(v),125(v),134(v) 128(v),67(v),127(g),135(g) 131(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 89(v),129(v),120(v),133(v) 67(v),23(v),131(g),123(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 -0.90690 121(v),124(v),132(v),45(v) 23(v),89(v),123(g),127(g) 135(g),88(v) 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 -0.90690 22(v),66(v),126(v),122(v) 130(v),45(v),127(g),131(g) 123(g) 17. CR ( 1) C 1 1.99946 -10.29151 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 116(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29150 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29150 118(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 0.69104 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91447 25. RY*( 4) C 1 0.00027 0.83233 26. RY*( 5) C 1 0.00002 1.94806 27. RY*( 6) C 1 0.00001 2.05512 28. RY*( 7) C 1 0.00001 2.00897 29. RY*( 8) C 1 0.00001 2.04646 30. RY*( 9) C 1 0.00001 2.08684 31. RY*( 10) C 1 0.00000 3.88477 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00005 2.16490 34. RY*( 3) H 2 0.00005 2.16525 35. RY*( 4) H 2 0.00000 2.77211 36. RY*( 1) H 3 0.00050 0.46982 37. RY*( 2) H 3 0.00005 2.16720 38. RY*( 3) H 3 0.00005 2.16293 39. RY*( 4) H 3 0.00000 2.77213 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00005 2.16024 42. RY*( 3) H 4 0.00006 2.16992 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00304 0.69106 45. RY*( 2) C 5 0.00304 0.69107 46. RY*( 3) C 5 0.00145 0.91450 47. RY*( 4) C 5 0.00027 0.83229 48. RY*( 5) C 5 0.00001 2.02767 49. RY*( 6) C 5 0.00001 2.06532 50. RY*( 7) C 5 0.00001 1.91445 51. RY*( 8) C 5 0.00001 2.14561 52. RY*( 9) C 5 0.00002 1.99240 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00005 2.16244 56. RY*( 3) H 6 0.00005 2.16772 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00005 2.16718 60. RY*( 3) H 7 0.00005 2.16297 61. RY*( 4) H 7 0.00000 2.77213 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.16941 64. RY*( 3) H 8 0.00005 2.16072 65. RY*( 4) H 8 0.00000 2.77213 66. RY*( 1) C 9 0.00304 0.69106 67. RY*( 2) C 9 0.00304 0.69107 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83231 70. RY*( 5) C 9 0.00001 1.98626 71. RY*( 6) C 9 0.00002 2.09121 72. RY*( 7) C 9 0.00001 1.95725 73. RY*( 8) C 9 0.00001 2.11097 74. RY*( 9) C 9 0.00001 1.99976 75. RY*( 10) C 9 0.00000 3.88478 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00005 2.16806 78. RY*( 3) H 10 0.00005 2.16211 79. RY*( 4) H 10 0.00000 2.77211 80. RY*( 1) H 11 0.00050 0.46982 81. RY*( 2) H 11 0.00005 2.16195 82. RY*( 3) H 11 0.00005 2.16819 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00005 2.16508 86. RY*( 3) H 12 0.00005 2.16506 87. RY*( 4) H 12 0.00000 2.77212 88. RY*( 1) C 13 0.00304 0.69106 89. RY*( 2) C 13 0.00304 0.69105 90. RY*( 3) C 13 0.00145 0.91446 91. RY*( 4) C 13 0.00027 0.83234 92. RY*( 5) C 13 0.00001 1.90179 93. RY*( 6) C 13 0.00001 2.18945 94. RY*( 7) C 13 0.00001 1.87010 95. RY*( 8) C 13 0.00002 2.08193 96. RY*( 9) C 13 0.00001 2.10223 97. RY*( 10) C 13 0.00000 3.88477 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17032 100. RY*( 3) H 14 0.00005 2.15985 101. RY*( 4) H 14 0.00000 2.77213 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.16997 104. RY*( 3) H 15 0.00005 2.16020 105. RY*( 4) H 15 0.00000 2.77213 106. RY*( 1) H 16 0.00050 0.46983 107. RY*( 2) H 16 0.00006 2.17031 108. RY*( 3) H 16 0.00005 2.15983 109. RY*( 4) H 16 0.00000 2.77214 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57255 113. RY*( 4) N 17 0.00058 2.12427 114. RY*( 5) N 17 0.00058 2.12432 115. RY*( 6) N 17 0.00058 2.12431 116. RY*( 7) N 17 0.00022 0.79006 117. RY*( 8) N 17 0.00022 0.79008 118. RY*( 9) N 17 0.00022 0.79002 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00459 0.27782 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01803 0.06157 124. BD*( 1) C 5 - H 6 0.00459 0.27782 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01803 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27782 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01803 0.06157 132. BD*( 1) C 13 - H 14 0.00459 0.27784 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27784 135. BD*( 1) C 13 - N 17 0.01803 0.06158 ------------------------------- Total Lewis 41.82960 ( 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 --- -9.6080 -7.4402 -2.9397 0.0006 0.0009 0.0010 Low frequencies --- 182.2031 288.2799 288.4042 Diagonal vibrational polarizability: 1.4008571 1.4007805 1.4009621 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 -- 182.2030 288.2798 288.4042 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0197 0.0506 0.0506 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 0.00 0.01 -0.02 0.01 0.02 -0.01 2 1 0.14 0.20 0.15 0.13 0.23 0.13 -0.17 -0.20 -0.17 3 1 -0.08 -0.24 0.13 -0.08 -0.26 0.11 0.10 0.29 -0.17 4 1 -0.06 0.04 -0.28 -0.07 0.05 -0.33 0.09 -0.03 0.29 5 6 0.00 0.00 0.00 0.03 0.00 0.01 0.01 -0.03 -0.01 6 1 -0.13 0.25 0.06 0.02 0.04 0.00 0.03 -0.08 -0.02 7 1 -0.14 -0.20 -0.15 0.01 -0.03 0.01 0.02 -0.01 0.02 8 1 0.27 -0.05 0.08 0.07 -0.01 0.03 -0.03 -0.02 -0.04 9 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.01 0.00 10 1 0.08 0.24 -0.13 0.02 0.10 -0.02 0.13 0.40 -0.22 11 1 0.13 -0.25 -0.06 0.02 -0.12 -0.02 0.21 -0.39 -0.10 12 1 -0.21 0.01 0.20 -0.11 -0.01 0.12 -0.34 0.02 0.30 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.03 14 1 0.21 -0.01 -0.20 -0.35 0.02 0.31 -0.09 -0.01 0.09 15 1 -0.27 0.05 -0.08 0.43 -0.08 0.12 0.07 0.01 0.06 16 1 0.06 -0.04 0.28 -0.11 0.06 -0.46 -0.04 0.00 -0.06 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 -- 288.9352 360.7827 360.9864 Red. masses -- 1.0331 2.3445 2.3453 Frc consts -- 0.0508 0.1798 0.1801 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.01 -0.07 0.16 0.09 0.14 0.06 2 1 -0.13 -0.18 -0.13 0.17 -0.17 0.17 0.09 0.21 0.09 3 1 0.06 0.15 -0.12 -0.09 -0.05 0.25 0.00 0.25 0.11 4 1 0.02 -0.04 0.20 -0.04 -0.07 0.23 0.26 0.12 0.04 5 6 0.00 0.00 0.00 0.12 -0.13 -0.01 -0.11 -0.10 -0.09 6 1 -0.22 0.42 0.11 0.18 -0.15 -0.06 -0.21 -0.20 0.03 7 1 -0.25 -0.35 -0.25 0.10 -0.24 0.14 -0.14 -0.13 -0.15 8 1 0.46 -0.08 0.14 0.21 -0.13 -0.11 -0.11 -0.08 -0.24 9 6 -0.01 0.03 0.00 -0.04 0.17 0.00 -0.12 -0.03 0.12 10 1 -0.04 -0.08 0.08 0.03 0.25 0.08 -0.08 -0.02 0.26 11 1 -0.07 0.15 0.04 -0.02 0.24 0.04 -0.28 -0.07 0.04 12 1 0.07 0.02 -0.10 -0.18 0.20 -0.13 -0.15 -0.03 0.19 13 6 0.03 0.00 0.01 -0.09 0.03 -0.15 0.15 -0.01 -0.09 14 1 -0.07 -0.02 0.11 -0.10 0.21 -0.18 0.20 -0.05 -0.13 15 1 0.17 -0.03 0.05 -0.14 -0.08 -0.21 0.19 -0.15 -0.14 16 1 0.00 0.03 -0.12 -0.13 -0.02 -0.21 0.22 0.15 -0.11 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 -- 455.6688 455.7009 455.8624 Red. masses -- 2.3651 2.3650 2.3658 Frc consts -- 0.2893 0.2894 0.2897 IR Inten -- 0.2447 0.2446 0.2461 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 -0.10 0.09 -0.11 0.06 0.07 0.09 0.06 2 1 0.01 0.07 -0.11 0.28 -0.25 0.07 0.12 0.17 0.12 3 1 0.21 -0.03 -0.16 -0.02 -0.11 0.17 -0.09 0.27 0.17 4 1 0.20 -0.04 -0.17 -0.03 -0.10 0.17 0.32 0.05 0.06 5 6 -0.12 0.06 0.03 0.04 0.09 -0.17 0.06 0.09 0.06 6 1 -0.24 0.07 0.15 0.00 0.09 -0.13 0.19 0.26 -0.09 7 1 -0.10 0.22 -0.21 0.04 0.12 -0.22 0.12 0.17 0.12 8 1 -0.25 0.06 0.14 0.00 0.09 -0.13 0.04 0.07 0.32 9 6 0.03 0.12 0.10 -0.11 -0.04 0.06 -0.12 0.05 -0.13 10 1 0.13 0.22 0.24 -0.05 -0.05 0.26 -0.06 0.13 -0.06 11 1 -0.01 0.20 0.12 -0.35 -0.11 -0.07 -0.07 0.13 -0.07 12 1 -0.15 0.15 -0.04 -0.12 -0.06 0.20 -0.23 0.07 -0.24 13 6 -0.12 -0.09 -0.05 -0.06 0.04 0.11 0.03 -0.17 0.04 14 1 -0.17 0.14 -0.05 -0.12 -0.04 0.20 0.04 -0.33 0.06 15 1 -0.20 -0.08 -0.08 -0.07 0.30 0.22 0.08 -0.09 0.10 16 1 -0.21 -0.26 -0.11 -0.13 -0.14 0.19 0.08 -0.10 0.09 17 7 0.11 -0.10 0.04 0.08 0.04 -0.12 -0.07 -0.11 -0.08 10 11 12 A A A Frequencies -- 735.9504 939.7045 939.8838 Red. masses -- 4.0019 2.6869 2.6875 Frc consts -- 1.2771 1.3979 1.3988 IR Inten -- 0.0000 21.8502 21.8477 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.11 -0.06 -0.13 0.09 -0.01 -0.16 0.04 0.07 2 1 0.21 -0.10 -0.07 0.19 -0.13 0.01 -0.30 0.20 0.09 3 1 0.22 -0.10 -0.05 -0.27 0.07 0.12 -0.07 0.10 -0.04 4 1 0.21 -0.11 -0.06 -0.17 0.08 0.14 0.12 0.01 -0.07 5 6 -0.09 -0.10 0.23 -0.06 -0.10 0.19 0.06 -0.01 -0.08 6 1 -0.07 -0.09 0.22 -0.06 -0.03 0.17 -0.08 0.08 0.04 7 1 -0.09 -0.09 0.21 -0.04 0.03 0.02 0.11 0.22 -0.35 8 1 -0.08 -0.10 0.21 -0.11 -0.10 0.21 -0.15 -0.02 0.20 9 6 -0.18 -0.04 -0.19 0.08 0.02 0.00 -0.03 -0.07 -0.05 10 1 -0.17 -0.04 -0.17 0.18 0.02 0.31 0.14 0.14 0.15 11 1 -0.16 -0.04 -0.18 -0.29 -0.06 -0.18 0.00 0.12 0.05 12 1 -0.17 -0.05 -0.18 -0.01 0.02 0.16 -0.31 -0.01 -0.30 13 6 0.04 0.26 0.03 0.03 -0.02 -0.05 0.06 0.18 0.04 14 1 0.04 0.24 0.03 -0.09 -0.13 0.08 0.01 0.37 0.04 15 1 0.04 0.24 0.02 0.00 0.38 0.10 -0.05 0.10 -0.04 16 1 0.03 0.24 0.03 -0.07 -0.29 0.07 -0.08 -0.07 -0.04 17 7 0.00 0.00 0.00 0.12 0.02 -0.20 0.11 -0.20 0.04 13 14 15 A A A Frequencies -- 939.9941 1076.5880 1076.6781 Red. masses -- 2.6867 1.1939 1.1939 Frc consts -- 1.3987 0.8153 0.8154 IR Inten -- 21.8425 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.05 0.04 0.04 0.06 0.01 0.05 -0.04 2 1 0.13 0.04 0.04 -0.22 -0.04 -0.07 0.25 -0.20 -0.06 3 1 -0.23 0.20 0.12 0.35 -0.24 -0.16 -0.09 -0.09 0.09 4 1 0.35 -0.12 -0.02 -0.30 0.10 -0.07 -0.23 0.06 0.15 5 6 -0.04 -0.03 -0.03 -0.03 0.00 -0.01 0.02 -0.07 -0.03 6 1 0.18 0.20 -0.31 0.11 0.06 -0.16 -0.03 0.21 -0.05 7 1 0.03 0.02 0.17 0.00 -0.03 0.17 0.13 0.25 -0.21 8 1 0.00 -0.07 0.28 0.06 -0.02 0.06 -0.19 -0.10 0.39 9 6 0.14 0.02 0.17 0.05 -0.04 -0.04 0.00 0.03 -0.01 10 1 0.13 0.05 0.08 0.26 0.12 0.35 -0.05 -0.07 -0.01 11 1 0.18 0.07 0.21 -0.23 0.09 -0.09 -0.06 -0.08 -0.08 12 1 0.01 0.05 -0.02 -0.28 0.00 -0.08 0.11 0.00 0.14 13 6 -0.02 0.16 -0.01 -0.05 0.01 -0.01 -0.03 0.00 0.07 14 1 0.04 -0.22 0.02 0.05 -0.25 -0.05 0.13 0.17 -0.12 15 1 0.11 0.17 0.05 0.12 -0.06 0.03 -0.02 -0.43 -0.11 16 1 0.08 0.30 0.09 0.10 0.27 0.07 0.05 0.28 -0.12 17 7 -0.17 -0.12 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.7431 1183.4885 1183.6400 Red. masses -- 1.1939 1.3055 1.3054 Frc consts -- 0.8156 1.0774 1.0775 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 -0.02 0.00 -0.08 0.03 0.07 -0.01 2 1 0.22 -0.17 -0.05 0.30 -0.07 0.00 0.13 -0.20 -0.10 3 1 -0.08 -0.08 0.08 -0.30 0.11 0.14 0.07 -0.19 0.02 4 1 -0.20 0.05 0.13 0.08 -0.04 0.14 -0.33 0.12 0.11 5 6 0.06 0.01 0.03 -0.03 0.07 0.02 -0.07 -0.02 -0.03 6 1 -0.20 -0.14 0.32 0.05 -0.16 0.01 0.16 0.13 -0.30 7 1 0.00 0.05 -0.30 -0.12 -0.20 0.20 0.01 -0.01 0.26 8 1 -0.11 0.05 -0.15 0.17 0.09 -0.29 0.09 -0.06 0.17 9 6 -0.03 -0.06 0.04 0.04 -0.07 -0.03 -0.04 -0.05 0.05 10 1 0.02 0.13 -0.12 0.22 0.13 0.24 -0.04 0.09 -0.18 11 1 0.27 0.15 0.25 -0.11 0.12 0.00 0.26 0.10 0.24 12 1 -0.16 -0.01 -0.32 -0.27 -0.01 -0.15 -0.06 -0.02 -0.25 13 6 -0.05 0.01 -0.04 0.01 -0.01 0.08 0.08 -0.01 -0.01 14 1 0.01 -0.34 -0.01 0.09 0.29 -0.06 -0.08 0.23 0.09 15 1 0.14 0.09 0.07 -0.09 -0.32 -0.09 -0.12 0.16 -0.01 16 1 0.09 0.21 0.12 -0.02 0.07 -0.15 -0.09 -0.35 -0.05 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 -- 1305.6121 1305.6673 1305.7272 Red. masses -- 2.0668 2.0679 2.0676 Frc consts -- 2.0758 2.0770 2.0769 IR Inten -- 1.0842 1.0885 1.0856 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.03 0.03 -0.03 0.10 0.04 0.10 0.02 2 1 0.03 -0.03 -0.05 -0.36 0.07 0.00 0.00 -0.26 -0.16 3 1 -0.05 -0.03 0.07 0.30 0.00 -0.16 0.12 -0.30 0.03 4 1 -0.11 0.01 0.07 -0.04 0.02 -0.28 -0.32 0.14 0.06 5 6 0.09 -0.03 -0.02 0.04 -0.02 0.07 0.03 0.10 0.03 6 1 -0.18 0.08 0.21 -0.08 -0.02 0.18 -0.01 -0.28 0.15 7 1 0.08 0.09 -0.27 -0.03 0.01 -0.24 -0.16 -0.25 -0.02 8 1 -0.26 0.01 0.07 -0.14 0.03 -0.13 0.06 0.13 -0.31 9 6 0.09 -0.02 -0.05 0.01 -0.03 0.07 0.02 0.10 0.01 10 1 0.19 0.00 0.28 0.02 0.11 -0.15 -0.16 -0.23 -0.02 11 1 -0.28 0.11 -0.13 0.08 0.07 0.14 -0.06 -0.23 -0.17 12 1 -0.26 0.01 0.11 -0.05 0.00 -0.22 0.20 0.05 0.23 13 6 0.10 -0.02 -0.04 0.03 -0.02 0.10 0.03 0.06 0.02 14 1 -0.19 0.15 0.19 0.11 0.34 -0.06 0.01 0.02 0.04 15 1 -0.19 0.27 -0.02 -0.20 -0.26 -0.09 -0.04 -0.04 -0.05 16 1 -0.06 -0.36 0.01 -0.07 -0.01 -0.28 -0.05 -0.08 -0.03 17 7 -0.20 0.05 0.08 -0.07 0.06 -0.20 -0.06 -0.21 -0.04 22 23 24 A A A Frequencies -- 1454.6063 1454.8313 1454.9174 Red. masses -- 1.1447 1.1446 1.1447 Frc consts -- 1.4270 1.4274 1.4276 IR Inten -- 5.3914 5.3982 5.4049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.02 -0.02 0.02 0.01 0.02 -0.01 0.00 2 1 0.37 -0.27 0.04 0.10 -0.11 0.00 -0.10 0.07 -0.01 3 1 0.31 -0.23 -0.25 0.10 -0.09 -0.07 -0.06 0.07 0.04 4 1 0.45 -0.04 -0.11 0.12 -0.01 -0.04 -0.10 0.01 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 0.03 -0.08 6 1 0.01 0.04 -0.02 0.03 0.02 -0.03 -0.30 -0.23 0.32 7 1 0.01 0.04 -0.05 -0.01 0.02 -0.07 -0.01 -0.28 0.40 8 1 -0.01 0.00 -0.04 0.00 0.01 -0.07 -0.15 -0.01 0.47 9 6 -0.01 -0.01 -0.01 -0.05 -0.01 -0.06 -0.03 -0.01 -0.03 10 1 0.05 0.04 0.09 0.16 0.14 0.37 0.09 0.10 0.18 11 1 0.07 0.05 0.05 0.36 0.13 0.18 0.20 0.08 0.11 12 1 0.04 -0.02 0.07 0.28 -0.08 0.32 0.16 -0.05 0.15 13 6 0.01 0.06 0.01 0.00 -0.06 0.00 0.00 0.03 0.01 14 1 0.02 -0.31 0.07 -0.04 0.35 -0.05 0.03 -0.15 0.01 15 1 -0.02 -0.28 -0.15 -0.01 0.31 0.15 -0.01 -0.15 -0.07 16 1 -0.15 -0.29 -0.01 0.16 0.30 -0.01 -0.08 -0.13 -0.03 17 7 -0.02 0.03 0.01 -0.03 -0.02 -0.01 0.01 0.01 -0.03 25 26 27 A A A Frequencies -- 1486.7407 1486.7540 1486.8825 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3594 1.3594 1.3596 IR Inten -- 0.0001 0.0003 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 0.01 0.01 0.00 0.03 2 1 0.04 0.22 0.10 0.28 0.13 0.18 0.02 -0.23 -0.08 3 1 0.08 -0.12 -0.07 0.16 0.31 -0.23 -0.06 0.21 0.03 4 1 0.00 -0.03 0.27 -0.24 0.02 -0.04 -0.05 0.04 -0.33 5 6 0.00 -0.02 -0.01 -0.01 0.02 0.01 -0.03 -0.01 -0.01 6 1 -0.16 0.21 0.10 0.15 -0.29 -0.07 -0.11 -0.17 0.12 7 1 0.12 0.11 0.20 -0.09 -0.03 -0.21 0.16 0.32 0.05 8 1 0.01 0.00 -0.16 0.12 -0.02 0.20 0.40 -0.07 0.04 9 6 -0.01 0.03 0.00 -0.01 0.01 0.00 0.02 0.01 -0.02 10 1 -0.03 -0.20 0.27 0.00 -0.04 0.10 -0.14 -0.32 0.00 11 1 0.23 -0.32 -0.06 0.07 -0.13 -0.03 0.14 0.17 0.11 12 1 -0.07 0.05 -0.22 0.01 0.02 -0.10 -0.35 0.03 0.24 13 6 0.02 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.01 14 1 0.11 -0.21 -0.03 -0.29 -0.06 0.30 0.09 -0.06 -0.06 15 1 -0.28 0.18 -0.01 -0.31 -0.08 -0.17 -0.05 0.08 0.02 16 1 -0.06 0.10 -0.39 0.14 0.18 0.09 -0.04 0.01 -0.15 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 -- 1501.7161 1501.7517 1512.0019 Red. masses -- 1.0343 1.0344 1.1773 Frc consts -- 1.3743 1.3744 1.5858 IR Inten -- 0.0007 0.0003 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.01 0.01 0.02 0.05 -0.03 -0.02 2 1 0.21 -0.04 0.07 -0.12 -0.28 -0.16 -0.22 0.18 -0.02 3 1 0.07 0.31 -0.14 -0.15 0.04 0.14 -0.18 0.15 0.16 4 1 -0.20 0.04 -0.20 0.08 0.03 -0.28 -0.28 0.02 0.06 5 6 0.02 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.05 6 1 -0.01 0.28 -0.04 -0.20 0.16 0.14 0.18 0.14 -0.18 7 1 -0.05 -0.19 0.10 0.17 0.20 0.22 0.00 0.17 -0.23 8 1 -0.31 0.06 -0.14 0.13 -0.01 -0.17 0.09 0.00 -0.28 9 6 0.00 0.02 -0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.04 10 1 -0.08 -0.27 0.20 0.09 0.13 0.14 0.10 0.10 0.25 11 1 0.23 -0.16 0.01 0.00 -0.27 -0.11 0.24 0.10 0.12 12 1 -0.21 0.04 -0.07 0.21 0.00 -0.27 0.19 -0.06 0.21 13 6 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 0.06 0.01 14 1 0.06 0.18 -0.11 -0.26 0.07 0.22 0.04 -0.28 0.05 15 1 0.33 -0.09 0.08 -0.07 -0.16 -0.11 0.00 -0.25 -0.13 16 1 -0.02 -0.16 0.23 0.12 0.08 0.26 -0.14 -0.25 0.00 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 -- 1531.7445 1531.8761 1531.9235 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4627 1.4629 1.4630 IR Inten -- 53.4159 53.4195 53.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 2 1 0.27 -0.08 0.08 0.06 0.13 0.09 0.12 0.30 0.18 3 1 0.07 0.37 -0.15 0.08 0.00 -0.08 0.19 -0.06 -0.17 4 1 -0.25 0.05 -0.23 -0.07 0.00 0.12 -0.10 -0.03 0.31 5 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.01 6 1 -0.08 0.12 0.04 -0.16 0.34 0.07 -0.17 -0.12 0.18 7 1 0.06 0.04 0.11 0.08 -0.02 0.28 0.18 0.33 0.08 8 1 0.00 0.01 -0.12 -0.15 0.04 -0.26 0.37 -0.05 -0.03 9 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 10 1 0.13 0.35 -0.16 -0.09 -0.04 -0.26 0.04 0.08 -0.01 11 1 -0.28 0.05 -0.08 -0.09 0.37 0.13 -0.05 -0.01 -0.02 12 1 0.32 -0.05 -0.02 -0.12 -0.02 0.35 0.08 -0.01 -0.01 13 6 0.00 0.00 0.02 0.02 0.00 -0.01 -0.02 0.01 -0.01 14 1 0.20 -0.12 -0.15 -0.23 -0.03 0.23 0.02 0.24 -0.09 15 1 -0.03 0.20 0.08 -0.21 -0.11 -0.13 0.33 -0.12 0.07 16 1 -0.10 -0.03 -0.28 0.12 0.18 0.11 -0.02 -0.17 0.27 17 7 -0.01 -0.04 0.03 0.03 -0.03 -0.02 -0.04 -0.01 -0.03 34 35 36 A A A Frequencies -- 3087.2732 3087.3117 3087.3369 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7859 5.7860 5.7861 IR Inten -- 1.0641 1.0649 1.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 2 1 0.01 0.01 -0.03 -0.15 -0.20 0.43 -0.02 -0.03 0.06 3 1 0.02 0.00 0.02 -0.33 -0.09 -0.36 -0.04 -0.01 -0.04 4 1 -0.01 -0.04 0.00 0.08 0.49 0.05 0.01 0.05 0.01 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.03 6 1 -0.01 0.00 -0.01 0.15 0.04 0.16 -0.31 -0.08 -0.31 7 1 0.01 -0.01 0.00 -0.18 0.10 0.05 0.39 -0.20 -0.10 8 1 0.00 0.01 0.00 -0.03 -0.22 -0.03 0.06 0.44 0.06 9 6 -0.02 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 10 1 0.36 -0.18 -0.11 -0.09 0.05 0.03 -0.22 0.11 0.07 11 1 -0.15 -0.16 0.36 0.04 0.04 -0.10 0.09 0.10 -0.21 12 1 0.05 0.41 0.03 -0.01 -0.11 -0.01 -0.03 -0.26 -0.02 13 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.27 0.06 0.28 0.11 0.02 0.12 0.18 0.04 0.19 15 1 0.13 0.14 -0.35 0.06 0.06 -0.15 0.08 0.09 -0.22 16 1 -0.35 0.16 0.10 -0.14 0.06 0.04 -0.22 0.10 0.06 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 -- 3095.8658 3188.4671 3188.5143 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8306 6.6415 6.6416 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.03 -0.04 -0.03 0.01 0.04 -0.04 2 1 0.09 0.11 -0.25 -0.01 -0.01 0.02 -0.15 -0.19 0.42 3 1 0.19 0.05 0.21 0.27 0.07 0.30 0.12 0.04 0.12 4 1 -0.04 -0.28 -0.03 0.06 0.37 0.03 -0.05 -0.31 -0.04 5 6 0.01 0.01 -0.02 0.02 0.02 0.02 0.05 -0.03 0.01 6 1 0.20 0.05 0.20 -0.18 -0.05 -0.19 -0.20 -0.06 -0.21 7 1 -0.25 0.13 0.07 -0.03 0.02 0.01 -0.41 0.21 0.11 8 1 -0.04 -0.28 -0.04 -0.03 -0.23 -0.03 0.03 0.18 0.03 9 6 0.02 0.00 0.02 -0.04 0.02 0.03 -0.02 -0.01 0.03 10 1 -0.25 0.13 0.08 0.38 -0.20 -0.12 0.17 -0.09 -0.05 11 1 0.10 0.11 -0.25 0.10 0.12 -0.25 0.11 0.12 -0.27 12 1 -0.04 -0.28 -0.03 -0.02 -0.15 -0.01 0.01 0.12 0.01 13 6 0.00 -0.02 0.00 0.04 0.00 -0.02 -0.03 0.00 0.01 14 1 0.20 0.04 0.21 -0.09 -0.02 -0.11 0.08 0.02 0.09 15 1 0.09 0.11 -0.25 -0.08 -0.10 0.23 0.05 0.06 -0.15 16 1 -0.25 0.12 0.07 -0.35 0.17 0.10 0.25 -0.12 -0.07 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 -- 3188.5768 3189.3837 3189.4676 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6418 6.6533 6.6536 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 -0.04 -0.02 0.00 0.02 -0.04 2 1 0.04 0.05 -0.10 0.02 0.02 -0.06 -0.12 -0.16 0.35 3 1 -0.12 -0.03 -0.13 0.21 0.05 0.24 0.19 0.06 0.20 4 1 -0.01 -0.06 0.00 0.06 0.38 0.04 -0.02 -0.12 -0.02 5 6 0.01 0.04 0.02 0.03 0.03 0.02 -0.03 0.04 0.00 6 1 -0.20 -0.05 -0.20 -0.28 -0.07 -0.28 0.08 0.03 0.08 7 1 0.10 -0.05 -0.02 -0.08 0.05 0.03 0.34 -0.18 -0.09 8 1 -0.05 -0.39 -0.05 -0.03 -0.30 -0.04 -0.04 -0.27 -0.04 9 6 0.00 -0.05 0.01 0.03 0.01 -0.03 0.01 -0.05 0.00 10 1 -0.16 0.07 0.05 -0.24 0.13 0.07 -0.23 0.11 0.07 11 1 0.10 0.10 -0.23 -0.13 -0.15 0.31 0.05 0.04 -0.11 12 1 0.05 0.45 0.04 0.00 -0.08 -0.01 0.05 0.39 0.03 13 6 -0.02 0.01 -0.05 -0.04 0.00 0.03 0.03 -0.01 0.04 14 1 0.32 0.07 0.33 0.05 0.01 0.06 -0.27 -0.06 -0.28 15 1 -0.13 -0.14 0.34 0.09 0.11 -0.26 0.09 0.09 -0.22 16 1 0.06 -0.03 -0.03 0.33 -0.15 -0.09 -0.12 0.06 0.04 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 -- 3194.4534 3194.4874 3194.5203 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6663 6.6665 6.6666 IR Inten -- 0.7938 0.7924 0.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 -0.02 -0.03 -0.02 -0.01 0.00 -0.05 2 1 -0.12 -0.15 0.34 -0.01 -0.02 0.02 -0.09 -0.12 0.25 3 1 0.00 0.01 -0.01 0.20 0.05 0.23 0.26 0.07 0.28 4 1 -0.06 -0.38 -0.04 0.04 0.29 0.03 0.01 0.08 0.00 5 6 0.02 0.02 0.01 0.01 -0.05 -0.02 -0.05 0.00 -0.02 6 1 -0.15 -0.04 -0.15 0.10 0.02 0.10 0.29 0.08 0.30 7 1 -0.05 0.03 0.02 -0.29 0.14 0.07 0.32 -0.17 -0.09 8 1 -0.02 -0.17 -0.02 0.06 0.45 0.06 0.00 0.05 0.00 9 6 0.03 0.03 -0.04 0.03 -0.04 -0.02 -0.01 0.02 0.00 10 1 -0.15 0.09 0.04 -0.37 0.19 0.12 0.13 -0.06 -0.04 11 1 -0.17 -0.19 0.42 -0.03 -0.04 0.07 -0.02 -0.01 0.04 12 1 -0.03 -0.31 -0.03 0.05 0.35 0.03 -0.02 -0.17 -0.01 13 6 0.03 0.00 -0.04 0.02 0.00 -0.03 -0.04 0.01 -0.04 14 1 0.03 0.00 0.02 0.04 0.01 0.04 0.33 0.07 0.36 15 1 -0.12 -0.14 0.32 -0.09 -0.10 0.25 -0.07 -0.07 0.17 16 1 -0.28 0.13 0.07 -0.22 0.10 0.06 0.26 -0.12 -0.08 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 -- 390.84515 390.84611 390.85100 X 0.99900 0.04198 -0.01565 Y -0.04200 0.99912 -0.00097 Z 0.01560 0.00162 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22160 Rotational constants (GHZ): 4.61754 4.61752 4.61747 Zero-point vibrational energy 430822.5 (Joules/Mol) 102.96906 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.15 414.77 414.95 415.71 519.09 (Kelvin) 519.38 655.61 655.65 655.88 1058.87 1352.02 1352.28 1352.44 1548.97 1549.10 1549.19 1702.77 1702.99 1878.48 1878.56 1878.65 2092.85 2093.18 2093.30 2139.09 2139.10 2139.29 2160.63 2160.68 2175.43 2203.84 2204.03 2204.09 4441.89 4441.95 4441.98 4454.25 4587.49 4587.56 4587.65 4588.81 4588.93 4596.10 4596.15 4596.20 Zero-point correction= 0.164092 (Hartree/Particle) Thermal correction to Energy= 0.170743 Thermal correction to Enthalpy= 0.171687 Thermal correction to Gibbs Free Energy= 0.135156 Sum of electronic and zero-point Energies= -214.017181 Sum of electronic and thermal Energies= -214.010530 Sum of electronic and thermal Enthalpies= -214.009585 Sum of electronic and thermal Free Energies= -214.046117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.143 24.857 76.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.365 18.895 12.469 Vibration 1 0.630 1.864 2.306 Vibration 2 0.685 1.696 1.484 Vibration 3 0.685 1.695 1.483 Vibration 4 0.686 1.694 1.480 Vibration 5 0.735 1.553 1.119 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.779 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.680624D-62 -62.167093 -143.145020 Total V=0 0.204015D+14 13.309662 30.646628 Vib (Bot) 0.310380D-74 -74.508106 -171.561254 Vib (Bot) 1 0.110150D+01 0.041986 0.096676 Vib (Bot) 2 0.663981D+00 -0.177844 -0.409502 Vib (Bot) 3 0.663650D+00 -0.178061 -0.410001 Vib (Bot) 4 0.662239D+00 -0.178985 -0.412129 Vib (Bot) 5 0.507771D+00 -0.294332 -0.677724 Vib (Bot) 6 0.507416D+00 -0.294636 -0.678425 Vib (Bot) 7 0.374605D+00 -0.426426 -0.981882 Vib (Bot) 8 0.374569D+00 -0.426468 -0.981979 Vib (Bot) 9 0.374387D+00 -0.426679 -0.982466 Vib (V=0) 0.930354D+01 0.968648 2.230395 Vib (V=0) 1 0.170967D+01 0.232913 0.536302 Vib (V=0) 2 0.133119D+01 0.124239 0.286070 Vib (V=0) 3 0.133092D+01 0.124153 0.285872 Vib (V=0) 4 0.132980D+01 0.123785 0.285025 Vib (V=0) 5 0.121262D+01 0.083726 0.192786 Vib (V=0) 6 0.121237D+01 0.083635 0.192577 Vib (V=0) 7 0.112476D+01 0.051061 0.117573 Vib (V=0) 8 0.112474D+01 0.051053 0.117553 Vib (V=0) 9 0.112463D+01 0.051011 0.117456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874696D+05 4.941857 11.379047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003788 0.000000108 0.000003727 2 1 -0.000001078 -0.000001696 0.000001307 3 1 -0.000004285 0.000003067 -0.000000612 4 1 -0.000004217 -0.000003697 0.000002180 5 6 -0.000004778 -0.000005537 -0.000001993 6 1 -0.000003304 -0.000004240 0.000003457 7 1 0.000002350 0.000005729 0.000000149 8 1 -0.000000197 0.000000570 0.000001373 9 6 -0.000001326 -0.000005091 0.000007923 10 1 -0.000002429 -0.000000440 -0.000001286 11 1 -0.000003102 0.000002424 0.000001729 12 1 0.000003393 0.000002479 0.000002179 13 6 -0.000002398 0.000004150 0.000002230 14 1 -0.000006548 -0.000003407 -0.000002298 15 1 0.000003751 0.000004367 0.000005652 16 1 0.000005367 -0.000000107 -0.000004446 17 7 0.000022589 0.000001322 -0.000021271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022589 RMS 0.000005499 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 0.00336 0.00337 0.00338 0.01070 Eigenvalues --- 0.01072 0.01712 0.01713 0.01714 0.05295 Eigenvalues --- 0.06373 0.06374 0.06375 0.06859 0.06860 Eigenvalues --- 0.06863 0.07900 0.07901 0.10818 0.10818 Eigenvalues --- 0.10819 0.11207 0.11207 0.11209 0.13244 Eigenvalues --- 0.13245 0.19574 0.19575 0.19578 0.23928 Eigenvalues --- 0.42132 0.42136 0.42142 0.61870 0.67062 Eigenvalues --- 0.67077 0.67083 0.77901 0.77902 0.77904 Eigenvalues --- 0.90606 0.90609 0.90613 0.94098 0.94098 Angle between quadratic step and forces= 73.75 degrees. Linear search not attempted -- first point. TrRot= 0.000008 -0.000004 -0.000005 -0.000002 -0.000012 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.53007 0.00000 0.00000 -0.00006 -0.00006 -2.53014 Y1 -1.11289 0.00000 0.00000 0.00005 0.00006 -1.11284 Z1 0.70447 0.00000 0.00000 -0.00014 -0.00017 0.70430 X2 -3.15030 0.00000 0.00000 0.00013 0.00011 -3.15019 Y2 -0.28482 0.00000 0.00000 -0.00030 -0.00029 -0.28512 Z2 2.48596 0.00000 0.00000 0.00009 0.00005 2.48601 X3 -3.88650 0.00000 0.00000 -0.00012 -0.00010 -3.88660 Y3 -0.68152 0.00000 0.00000 0.00057 0.00059 -0.68093 Z3 -0.78484 0.00000 0.00000 0.00006 0.00000 -0.78484 X4 -2.32833 0.00000 0.00000 -0.00032 -0.00034 -2.32867 Y4 -3.15312 0.00000 0.00000 -0.00004 -0.00003 -3.15315 Z4 0.90652 0.00000 0.00000 -0.00060 -0.00063 0.90589 X5 0.88234 0.00000 0.00000 0.00010 0.00013 0.88247 Y5 -1.12998 -0.00001 0.00000 -0.00004 -0.00004 -1.13002 Z5 -2.46588 0.00000 0.00000 -0.00001 0.00000 -2.46588 X6 -0.50021 0.00000 0.00000 -0.00035 -0.00030 -0.50051 Y6 -0.69704 0.00000 0.00000 -0.00082 -0.00082 -0.69786 Z6 -3.93053 0.00000 0.00000 0.00019 0.00018 -3.93035 X7 2.70973 0.00000 0.00000 -0.00031 -0.00027 2.70946 Y7 -0.31537 0.00001 0.00000 0.00067 0.00066 -0.31471 Z7 -2.95689 0.00000 0.00000 -0.00041 -0.00039 -2.95728 X8 1.05648 0.00000 0.00000 0.00094 0.00096 1.05745 Y8 -3.17026 0.00000 0.00000 0.00007 0.00006 -3.17020 Z8 -2.24014 0.00000 0.00000 0.00027 0.00027 -2.23986 X9 1.89878 0.00000 0.00000 -0.00013 -0.00015 1.89863 Y9 -0.58407 -0.00001 0.00000 -0.00003 -0.00004 -0.58411 Z9 2.04683 0.00001 0.00000 0.00016 0.00017 2.04700 X10 3.71794 0.00000 0.00000 -0.00012 -0.00013 3.71781 Y10 0.22665 0.00000 0.00000 0.00009 0.00007 0.22672 Z10 1.52011 0.00000 0.00000 0.00036 0.00040 1.52051 X11 1.24485 0.00000 0.00000 -0.00041 -0.00044 1.24440 Y11 0.23983 0.00000 0.00000 -0.00007 -0.00008 0.23974 Z11 3.81816 0.00000 0.00000 0.00008 0.00009 3.81825 X12 2.06564 0.00000 0.00000 0.00000 -0.00003 2.06561 Y12 -2.62848 0.00000 0.00000 -0.00001 -0.00003 -2.62851 Z12 2.23807 0.00000 0.00000 0.00016 0.00017 2.23825 X13 -0.25103 0.00000 0.00000 0.00009 0.00012 -0.25091 Y13 2.82694 0.00000 0.00000 0.00000 0.00000 2.82694 Z13 -0.28543 0.00000 0.00000 -0.00002 -0.00003 -0.28545 X14 -1.62441 -0.00001 0.00000 -0.00070 -0.00066 -1.62507 Y14 3.22835 0.00000 0.00000 -0.00003 -0.00003 3.22832 Z14 -1.76756 0.00000 0.00000 0.00069 0.00067 -1.76689 X15 -0.88976 0.00000 0.00000 0.00115 0.00115 -0.88860 Y15 3.62385 0.00000 0.00000 0.00015 0.00015 3.62399 Z15 1.50370 0.00001 0.00000 0.00031 0.00029 1.50399 X16 1.58492 0.00001 0.00000 -0.00010 -0.00007 1.58486 Y16 3.61180 0.00000 0.00000 -0.00017 -0.00018 3.61162 Z16 -0.79265 0.00000 0.00000 -0.00106 -0.00105 -0.79369 X17 -0.00001 0.00002 0.00000 0.00007 0.00007 0.00006 Y17 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Z17 0.00002 -0.00002 0.00000 -0.00005 -0.00005 -0.00004 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001155 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.477430D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-013|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| ZZ1617|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||fre||1,1|C,-1.338858,-0.588917,0.372 792|H,-1.667067,-0.150722,1.315514|H,-2.056648,-0.360645,-0.415321|H,- 1.232101,-1.66856,0.47971|C,0.466912,-0.597958,-1.304886|H,-0.264698,- 0.368859,-2.079946|H,1.433925,-0.166884,-1.564719|H,0.559067,-1.67763, -1.185429|C,1.00479,-0.309077,1.083134|H,1.967448,0.119938,0.804408|H, 0.658744,0.126911,2.020481|H,1.093089,-1.390934,1.184338|C,-0.132841,1 .495953,-0.151042|H,-0.859601,1.70837,-0.93535|H,-0.470839,1.917657,0. 795723|H,0.838706,1.911281,-0.41945|N,-0.000006,0.00001,0.000008||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-214.1812723|RMSD=4.736e-009|RMSF=5. 499e-006|ZeroPoint=0.1640916|Thermal=0.1707427|Dipole=-0.0000096,-0.00 00021,0.0000022|DipoleDeriv=0.3542471,0.1246994,-0.0789607,0.1247094,0 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File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:55:10 2019.