Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6384. 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 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\im915\2ndyearlab\project\IM_N(CH3)4_OPT_freq_ultrafine .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- N(CH3)4_opt_IM_freq2 -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.46131 -0.25382 0.28093 H -2.05896 0.23874 -0.48634 H -1.70729 0.15046 1.26305 H -1.64256 -1.32869 0.26313 C 0.35521 -0.55542 -1.35796 H -0.25669 -0.06087 -2.11262 H 1.41149 -0.36697 -1.551 H 0.15995 -1.62798 -1.36261 C 0.26579 1.48582 0.02116 H 0.00629 1.87677 1.0052 H 1.32281 1.65816 -0.18262 H -0.34531 1.96457 -0.74426 C 0.84032 -0.67658 1.05586 H 0.64123 -1.74817 1.03222 H 1.89283 -0.48722 0.84403 H 0.57628 -0.26882 2.03184 N -0.00001 0.00001 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461313 -0.253823 0.280934 2 1 0 -2.058960 0.238743 -0.486337 3 1 0 -1.707289 0.150457 1.263052 4 1 0 -1.642558 -1.328693 0.263128 5 6 0 0.355207 -0.555424 -1.357959 6 1 0 -0.256688 -0.060869 -2.112619 7 1 0 1.411490 -0.366969 -1.550998 8 1 0 0.159954 -1.627977 -1.362610 9 6 0 0.265790 1.485822 0.021158 10 1 0 0.006288 1.876773 1.005197 11 1 0 1.322807 1.658163 -0.182620 12 1 0 -0.345312 1.964570 -0.744263 13 6 0 0.840321 -0.676578 1.055864 14 1 0 0.641226 -1.748174 1.032216 15 1 0 1.892833 -0.487217 0.844025 16 1 0 0.576276 -0.268820 2.031841 17 7 0 -0.000014 0.000005 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090185 1.786569 0.000000 4 H 1.090189 1.786601 1.786595 0.000000 5 C 2.465092 2.686751 3.409084 2.686435 0.000000 6 H 2.686531 2.445965 3.680225 3.028562 1.090189 7 H 3.409072 3.680274 4.232421 3.680105 1.090189 8 H 2.686642 3.029204 3.680153 2.445740 1.090190 9 C 2.465103 2.686488 2.686734 3.409081 2.465085 10 H 2.686605 3.028707 2.446018 3.680268 3.409081 11 H 3.409090 3.680128 3.680303 4.232421 2.686566 12 H 2.686588 2.445730 3.029076 3.680118 2.686581 13 C 2.465108 3.409109 2.686490 2.686703 2.465067 14 H 2.686667 3.680332 3.028796 2.446044 2.686521 15 H 3.409082 4.232440 3.680094 3.680287 2.686574 16 H 2.686572 3.680124 2.445710 3.029010 3.409070 17 N 1.509552 2.129032 2.129020 2.128996 1.509548 6 7 8 9 10 6 H 0.000000 7 H 1.786598 0.000000 8 H 1.786598 1.786610 0.000000 9 C 2.686678 2.686473 3.409070 0.000000 10 H 3.680270 3.680096 4.232422 1.090191 0.000000 11 H 3.028989 2.445707 3.680125 1.090189 1.786595 12 H 2.445947 3.028737 3.680223 1.090190 1.786600 13 C 3.409078 2.686600 2.686462 2.465092 2.686593 14 H 3.680113 3.028866 2.445662 3.409094 3.680233 15 H 3.680212 2.445871 3.028769 2.686496 3.028775 16 H 4.232449 3.680211 3.680072 2.686637 2.445905 17 N 2.129025 2.128992 2.128995 1.509553 2.129018 11 12 13 14 15 11 H 0.000000 12 H 1.786603 0.000000 13 C 2.686569 3.409083 0.000000 14 H 3.680151 4.232446 1.090191 0.000000 15 H 2.445728 3.680110 1.090190 1.786602 0.000000 16 H 3.028929 3.680232 1.090191 1.786605 1.786596 17 N 2.129012 2.129008 1.509562 2.129035 2.128998 16 17 16 H 0.000000 17 N 2.129027 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 1.458309 -0.279198 -0.272339 2 1 0 2.060100 0.206047 0.496356 3 1 0 1.716130 0.117413 -1.254546 4 1 0 1.621458 -1.356876 -0.249841 5 6 0 -0.371523 -0.544569 1.357989 6 1 0 0.244613 -0.057618 2.114142 7 1 0 -1.425499 -0.337809 1.544799 8 1 0 -0.194261 -1.620211 1.367399 9 6 0 -0.240791 1.489970 -0.027725 10 1 0 0.030341 1.873021 -1.011735 11 1 0 -1.295827 1.680669 0.169875 12 1 0 0.374231 1.961168 0.739239 13 6 0 -0.846000 -0.666205 -1.057923 14 1 0 -0.664980 -1.740887 -1.029500 15 1 0 -1.896289 -0.458535 -0.852297 16 1 0 -0.570087 -0.266396 -2.033905 17 7 0 0.000014 0.000005 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168326 4.6167976 4.6167445 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 213.0768109165 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= 6.02D-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) = -214.181272430 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 2.07D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.82D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.50D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.93D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.71D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.28D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.91D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 266 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73119 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27486 1.27488 1.27489 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63903 1.63904 1.69269 1.69270 Alpha virt. eigenvalues -- 1.69271 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86849 1.86850 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92355 1.92355 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40716 2.40716 2.44137 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47833 2.47833 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95976 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03757 3.20520 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32439 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 -0.15763 -0.25408 0.79126 0.52012 2 2S -0.00003 -0.00800 -0.01288 0.04007 0.02554 3 2PX -0.00026 0.00018 0.00022 -0.00070 -0.00038 4 2PY 0.00005 0.00007 -0.00016 0.00012 0.00007 5 2PZ 0.00005 0.00008 0.00005 0.00019 0.00007 6 3S -0.00017 0.00284 0.00450 -0.01385 -0.00594 7 3PX 0.00006 -0.00072 -0.00045 0.00140 -0.00025 8 3PY -0.00001 -0.00095 0.00126 -0.00011 0.00006 9 3PZ -0.00001 -0.00104 -0.00085 -0.00083 0.00009 10 4XX 0.00025 0.00147 0.00227 -0.00709 -0.00478 11 4YY 0.00002 0.00133 0.00229 -0.00693 -0.00478 12 4ZZ 0.00002 0.00137 0.00217 -0.00696 -0.00478 13 4XY -0.00005 0.00007 -0.00009 0.00003 0.00000 14 4XZ -0.00005 0.00008 0.00006 0.00008 -0.00001 15 4YZ 0.00001 0.00001 0.00002 0.00000 0.00000 16 2 H 1S -0.00002 0.00015 0.00000 0.00006 -0.00016 17 2S -0.00004 0.00038 -0.00060 0.00226 0.00112 18 3PX 0.00005 -0.00003 -0.00001 0.00000 0.00005 19 3PY 0.00000 0.00000 -0.00011 0.00007 0.00003 20 3PZ 0.00000 -0.00003 0.00001 0.00015 0.00004 21 3 H 1S -0.00002 -0.00007 -0.00015 -0.00004 -0.00015 22 2S -0.00004 -0.00071 -0.00138 0.00177 0.00116 23 3PX 0.00005 0.00004 0.00003 -0.00003 0.00003 24 3PY 0.00000 0.00007 -0.00007 0.00008 0.00002 25 3PZ -0.00002 0.00007 0.00002 -0.00014 -0.00006 26 4 H 1S -0.00002 -0.00011 0.00012 0.00004 -0.00015 27 2S -0.00004 -0.00092 -0.00002 0.00217 0.00114 28 3PX 0.00005 0.00004 0.00001 -0.00005 0.00002 29 3PY -0.00003 0.00003 0.00005 -0.00015 -0.00007 30 3PZ -0.00001 0.00007 0.00005 0.00005 0.00000 31 5 C 1S 0.00000 -0.21560 -0.59923 -0.56878 0.50690 32 2S -0.00003 -0.01094 -0.03036 -0.02878 0.02487 33 2PX 0.00007 0.00003 -0.00007 -0.00024 0.00009 34 2PY 0.00010 0.00004 -0.00028 -0.00014 0.00014 35 2PZ -0.00024 0.00025 0.00048 0.00046 -0.00034 36 3S -0.00017 0.00385 0.01052 0.00987 -0.00571 37 3PX -0.00002 -0.00070 -0.00041 0.00135 0.00013 38 3PY -0.00002 -0.00094 0.00127 -0.00009 0.00011 39 3PZ 0.00006 -0.00106 -0.00090 -0.00085 -0.00024 40 4XX 0.00003 0.00187 0.00521 0.00506 -0.00466 41 4YY 0.00005 0.00182 0.00533 0.00496 -0.00466 42 4ZZ 0.00022 0.00201 0.00534 0.00507 -0.00466 43 4XY 0.00003 0.00000 0.00001 0.00002 0.00000 44 4XZ -0.00007 0.00005 0.00001 -0.00011 -0.00001 45 4YZ -0.00010 0.00005 -0.00010 -0.00002 0.00000 46 6 H 1S -0.00002 0.00014 -0.00003 -0.00006 -0.00016 47 2S -0.00004 0.00021 -0.00161 -0.00174 0.00108 48 3PX 0.00000 -0.00004 -0.00004 -0.00013 0.00003 49 3PY -0.00001 -0.00001 -0.00013 -0.00003 0.00002 50 3PZ 0.00005 -0.00003 -0.00004 -0.00002 0.00006 51 7 H 1S -0.00002 -0.00006 -0.00011 0.00011 -0.00015 52 2S -0.00004 -0.00082 -0.00204 -0.00086 0.00113 53 3PX -0.00003 0.00006 0.00009 0.00011 -0.00006 54 3PY -0.00001 0.00006 -0.00009 -0.00003 0.00001 55 3PZ 0.00005 0.00006 0.00003 0.00002 0.00002 56 8 H 1S -0.00002 -0.00011 0.00009 -0.00008 -0.00015 57 2S -0.00004 -0.00109 -0.00104 -0.00183 0.00110 58 3PX -0.00001 0.00005 0.00000 -0.00010 0.00000 59 3PY -0.00003 0.00004 0.00011 0.00008 -0.00007 60 3PZ 0.00004 0.00006 0.00005 0.00004 0.00001 61 9 C 1S 0.00000 -0.42530 0.73152 -0.17228 0.49024 62 2S -0.00003 -0.02156 0.03702 -0.00871 0.02403 63 2PX 0.00004 0.00002 0.00013 -0.00015 0.00005 64 2PY -0.00027 0.00040 -0.00066 0.00014 -0.00036 65 2PZ 0.00000 0.00010 0.00009 0.00008 0.00000 66 3S -0.00017 0.00751 -0.01269 0.00295 -0.00542 67 3PX -0.00001 -0.00070 -0.00043 0.00134 0.00010 68 3PY 0.00007 -0.00099 0.00130 -0.00011 -0.00031 69 3PZ 0.00000 -0.00104 -0.00086 -0.00081 0.00004 70 4XX 0.00002 0.00370 -0.00642 0.00158 -0.00452 71 4YY 0.00026 0.00384 -0.00657 0.00152 -0.00451 72 4ZZ 0.00001 0.00372 -0.00643 0.00147 -0.00452 73 4XY -0.00005 0.00005 0.00005 -0.00010 -0.00001 74 4XZ 0.00000 0.00002 0.00001 -0.00001 0.00000 75 4YZ -0.00001 0.00009 0.00007 0.00006 0.00000 76 10 H 1S -0.00002 -0.00009 -0.00006 -0.00012 -0.00015 77 2S -0.00004 -0.00150 0.00152 -0.00107 0.00107 78 3PX 0.00000 0.00004 0.00008 -0.00008 0.00001 79 3PY 0.00005 0.00004 0.00000 0.00001 0.00003 80 3PZ -0.00002 0.00011 -0.00013 0.00001 -0.00006 81 11 H 1S -0.00002 -0.00008 0.00001 0.00015 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0.00000 0.00000 125 2PZ -0.00006 -0.00088 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00002 -0.00003 0.00003 127 3PX -0.00063 -0.00121 -0.00001 0.00001 0.00002 128 3PY -0.00224 -0.00848 0.00003 0.00002 0.00005 129 3PZ -0.00131 -0.00291 0.00003 0.00001 0.00001 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00009 0.00075 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00024 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00009 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09196 0.10133 113 3PX 0.00000 0.00000 0.00048 114 3PY 0.00000 0.00000 0.00000 0.00013 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 116 16 H 1S -0.00040 -0.00527 0.00002 0.00000 0.00006 117 2S -0.00527 -0.01262 -0.00004 0.00002 0.00019 118 3PX 0.00007 0.00022 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00002 -0.00004 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 -0.00024 -0.00412 0.00001 0.00000 0.00000 124 2PY -0.00001 -0.00013 0.00000 0.00000 0.00000 125 2PZ -0.00004 -0.00052 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00003 0.00001 0.00003 127 3PX -0.00284 -0.01004 0.00005 0.00002 0.00006 128 3PY -0.00033 -0.00057 0.00001 -0.00001 0.00001 129 3PZ -0.00102 -0.00199 0.00002 0.00001 0.00000 130 4XX 0.00012 0.00084 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00018 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00028 0.00000 0.00000 0.00000 133 4XY 0.00001 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09196 0.10133 118 3PX 0.00000 0.00000 0.00013 119 3PY 0.00000 0.00000 0.00000 0.00016 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 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 -0.00001 -0.00019 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.00027 -0.00457 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00466 0.00002 0.00001 -0.00001 127 3PX -0.00051 -0.00088 -0.00002 0.00000 0.00002 128 3PY -0.00017 -0.00019 0.00000 -0.00002 0.00001 129 3PZ -0.00350 -0.01153 0.00005 0.00002 0.00010 130 4XX -0.00001 -0.00023 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00018 0.00000 0.00000 0.00000 132 4ZZ 0.00015 0.00083 0.00000 0.00000 0.00001 133 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40083 123 2PX 0.00000 0.00000 0.53110 124 2PY 0.00000 0.00000 0.00000 0.53110 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53110 126 3S -0.03896 0.38782 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64208 127 3PX 0.00000 0.18059 128 3PY 0.00000 0.00000 0.18059 129 3PZ 0.00000 0.00000 0.00000 0.18059 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00158 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00015 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00012 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 -0.00013 0.00152 133 4XY 0.00000 0.00000 0.00104 134 4XZ 0.00000 0.00000 0.00000 0.00115 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.57255 4 2PY 0.75894 5 2PZ 0.75929 6 3S 0.60783 7 3PX 0.12503 8 3PY 0.34254 9 3PZ 0.34294 10 4XX -0.00222 11 4YY -0.00726 12 4ZZ -0.00835 13 4XY 0.00531 14 4XZ 0.00746 15 4YZ 0.00466 16 2 H 1S 0.52576 17 2S 0.28075 18 3PX 0.00376 19 3PY 0.00325 20 3PZ 0.00485 21 3 H 1S 0.52576 22 2S 0.28075 23 3PX 0.00201 24 3PY 0.00291 25 3PZ 0.00695 26 4 H 1S 0.52576 27 2S 0.28075 28 3PX 0.00172 29 3PY 0.00788 30 3PZ 0.00226 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.75348 34 2PY 0.73905 35 2PZ 0.59826 36 3S 0.60784 37 3PX 0.33616 38 3PY 0.31933 39 3PZ 0.15502 40 4XX -0.00754 41 4YY -0.00708 42 4ZZ -0.00421 43 4XY 0.00345 44 4XZ 0.00745 45 4YZ 0.00753 46 6 H 1S 0.52576 47 2S 0.28075 48 3PX 0.00382 49 3PY 0.00307 50 3PZ 0.00497 51 7 H 1S 0.52576 52 2S 0.28075 53 3PX 0.00769 54 3PY 0.00228 55 3PZ 0.00189 56 8 H 1S 0.52576 57 2S 0.28075 58 3PX 0.00233 59 3PY 0.00799 60 3PZ 0.00154 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.76076 64 2PY 0.56406 65 2PZ 0.76597 66 3S 0.60784 67 3PX 0.34466 68 3PY 0.11512 69 3PZ 0.35074 70 4XX -0.00759 71 4YY -0.00147 72 4ZZ -0.00839 73 4XY 0.00531 74 4XZ 0.00519 75 4YZ 0.00654 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00256 79 3PY 0.00249 80 3PZ 0.00681 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00763 84 3PY 0.00176 85 3PZ 0.00247 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00391 89 3PY 0.00294 90 3PZ 0.00501 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.70091 94 2PY 0.72566 95 2PZ 0.66421 96 3S 0.60784 97 3PX 0.27482 98 3PY 0.30369 99 3PZ 0.23199 100 4XX -0.00679 101 4YY -0.00691 102 4ZZ -0.00665 103 4XY 0.00465 104 4XZ 0.00838 105 4YZ 0.00691 106 14 H 1S 0.52576 107 2S 0.28075 108 3PX 0.00203 109 3PY 0.00802 110 3PZ 0.00181 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00780 114 3PY 0.00220 115 3PZ 0.00186 116 16 H 1S 0.52576 117 2S 0.28075 118 3PX 0.00217 119 3PY 0.00265 120 3PZ 0.00704 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82466 124 2PY 0.82466 125 2PZ 0.82466 126 3S 0.88677 127 3PX 0.41429 128 3PY 0.41429 129 3PZ 0.41429 130 4XX -0.00241 131 4YY -0.00225 132 4ZZ -0.00280 133 4XY 0.00922 134 4XZ 0.01031 135 4YZ 0.00999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928676 0.390116 0.390115 0.390116 -0.045904 -0.002987 2 H 0.390116 0.499896 -0.023037 -0.023034 -0.002988 0.003154 3 H 0.390115 -0.023037 0.499898 -0.023035 0.003860 0.000010 4 H 0.390116 -0.023034 -0.023035 0.499901 -0.002988 -0.000389 5 C -0.045904 -0.002988 0.003860 -0.002988 4.928685 0.390115 6 H -0.002987 0.003154 0.000010 -0.000389 0.390115 0.499898 7 H 0.003861 0.000010 -0.000192 0.000011 0.390116 -0.023035 8 H -0.002989 -0.000388 0.000010 0.003156 0.390116 -0.023036 9 C -0.045904 -0.002988 -0.002987 0.003860 -0.045906 -0.002988 10 H -0.002986 -0.000389 0.003154 0.000010 0.003860 0.000010 11 H 0.003860 0.000010 0.000010 -0.000192 -0.002989 -0.000389 12 H -0.002989 0.003156 -0.000388 0.000010 -0.002987 0.003154 13 C -0.045904 0.003860 -0.002989 -0.002987 -0.045909 0.003860 14 H -0.002986 0.000010 -0.000389 0.003154 -0.002989 0.000010 15 H 0.003860 -0.000192 0.000010 0.000010 -0.002988 0.000010 16 H -0.002989 0.000010 0.003156 -0.000388 0.003860 -0.000192 17 N 0.240652 -0.028835 -0.028836 -0.028839 0.240651 -0.028837 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.045904 -0.002986 0.003860 -0.002989 2 H 0.000010 -0.000388 -0.002988 -0.000389 0.000010 0.003156 3 H -0.000192 0.000010 -0.002987 0.003154 0.000010 -0.000388 4 H 0.000011 0.003156 0.003860 0.000010 -0.000192 0.000010 5 C 0.390116 0.390116 -0.045906 0.003860 -0.002989 -0.002987 6 H -0.023035 -0.023036 -0.002988 0.000010 -0.000389 0.003154 7 H 0.499901 -0.023034 -0.002988 0.000010 0.003156 -0.000389 8 H -0.023034 0.499900 0.003861 -0.000192 0.000010 0.000010 9 C -0.002988 0.003861 4.928684 0.390115 0.390115 0.390116 10 H 0.000010 -0.000192 0.390115 0.499898 -0.023036 -0.023035 11 H 0.003156 0.000010 0.390115 -0.023036 0.499900 -0.023035 12 H -0.000389 0.000010 0.390116 -0.023035 -0.023035 0.499897 13 C -0.002988 -0.002989 -0.045905 -0.002988 -0.002989 0.003860 14 H -0.000389 0.003156 0.003860 0.000010 0.000010 -0.000192 15 H 0.003155 -0.000389 -0.002989 -0.000389 0.003156 0.000010 16 H 0.000010 0.000010 -0.002987 0.003155 -0.000389 0.000010 17 N -0.028838 -0.028838 0.240650 -0.028837 -0.028837 -0.028838 13 14 15 16 17 1 C -0.045904 -0.002986 0.003860 -0.002989 0.240652 2 H 0.003860 0.000010 -0.000192 0.000010 -0.028835 3 H -0.002989 -0.000389 0.000010 0.003156 -0.028836 4 H -0.002987 0.003154 0.000010 -0.000388 -0.028839 5 C -0.045909 -0.002989 -0.002988 0.003860 0.240651 6 H 0.003860 0.000010 0.000010 -0.000192 -0.028837 7 H -0.002988 -0.000389 0.003155 0.000010 -0.028838 8 H -0.002989 0.003156 -0.000389 0.000010 -0.028838 9 C -0.045905 0.003860 -0.002989 -0.002987 0.240650 10 H -0.002988 0.000010 -0.000389 0.003155 -0.028837 11 H -0.002989 0.000010 0.003156 -0.000389 -0.028837 12 H 0.003860 -0.000192 0.000010 0.000010 -0.028838 13 C 4.928681 0.390115 0.390115 0.390114 0.240654 14 H 0.390115 0.499896 -0.023035 -0.023035 -0.028836 15 H 0.390115 -0.023035 0.499904 -0.023035 -0.028838 16 H 0.390114 -0.023035 -0.023035 0.499898 -0.028836 17 N 0.240654 -0.028836 -0.028838 -0.028836 6.780499 Mulliken charges: 1 1 C -0.195617 2 H 0.181630 3 H 0.181629 4 H 0.181624 5 C -0.195615 6 H 0.181629 7 H 0.181625 8 H 0.181625 9 C -0.195617 10 H 0.181628 11 H 0.181625 12 H 0.181629 13 C -0.195613 14 H 0.181628 15 H 0.181624 16 H 0.181627 17 N -0.397061 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349266 5 C 0.349263 9 C 0.349265 13 C 0.349267 17 N -0.397061 APT charges: 1 1 C 0.190854 2 H 0.049962 3 H 0.049957 4 H 0.049958 5 C 0.190865 6 H 0.049960 7 H 0.049957 8 H 0.049956 9 C 0.190872 10 H 0.049957 11 H 0.049957 12 H 0.049961 13 C 0.190880 14 H 0.049961 15 H 0.049954 16 H 0.049954 17 N -0.362964 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340730 5 C 0.340738 9 C 0.340747 13 C 0.340749 17 N -0.362964 Electronic spatial extent (au): = 447.1686 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= -25.8372 YY= -25.8373 ZZ= -25.8375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0002 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9055 YYY= 1.0526 ZZZ= 0.4831 XYY= -0.3377 XXY= -0.3936 XXZ= -0.4282 XZZ= -0.5671 YZZ= -0.6586 YYZ= -0.0553 XYZ= -0.0747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.7115 YYYY= -169.0360 ZZZZ= -171.3561 XXXY= -1.8892 XXXZ= -1.1335 YYYX= -2.1474 YYYZ= 0.0312 ZZZX= 0.1728 ZZZY= -2.3611 XXYY= -60.8533 XXZZ= -58.5293 YYZZ= -59.2027 XXYZ= 2.3303 YYXZ= 0.9611 ZZXY= 4.0371 N-N= 2.130768109165D+02 E-N=-9.116140834798D+02 KE= 2.120109141071D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648785 21.960539 2 O -10.414353 15.884879 3 O -10.414352 15.884880 4 O -10.414351 15.884881 5 O -10.414333 15.880958 6 O -1.196363 1.779366 7 O -0.925520 1.425033 8 O -0.925519 1.425036 9 O -0.925516 1.425037 10 O -0.807444 1.477560 11 O -0.698921 1.209715 12 O -0.698918 1.209724 13 O -0.698916 1.209731 14 O -0.622457 1.005178 15 O -0.622454 1.005181 16 O -0.580348 1.123459 17 O -0.580347 1.123461 18 O -0.580346 1.123460 19 O -0.579324 1.322459 20 O -0.579322 1.322460 21 O -0.579319 1.322460 22 V -0.133036 1.098035 23 V -0.068667 1.893961 24 V -0.066640 1.237535 25 V -0.066638 1.237626 26 V -0.066636 1.237595 27 V -0.026328 1.422759 28 V -0.026328 1.422780 29 V -0.026326 1.422769 30 V -0.011613 0.925559 31 V -0.011613 0.925558 32 V -0.004283 1.250496 33 V -0.004282 1.250558 34 V -0.004280 1.250543 35 V 0.038858 1.082412 36 V 0.038859 1.082411 37 V 0.038860 1.082414 38 V 0.291636 1.860483 39 V 0.291640 1.860505 40 V 0.291641 1.860510 41 V 0.296797 1.612237 42 V 0.296799 1.612238 43 V 0.371254 2.561441 44 V 0.448423 1.799526 45 V 0.448426 1.799533 46 V 0.448427 1.799536 47 V 0.548233 2.690025 48 V 0.548235 2.690026 49 V 0.548239 2.690033 50 V 0.624791 2.184389 51 V 0.624794 2.184394 52 V 0.624802 2.184524 53 V 0.678505 2.039144 54 V 0.678509 2.039186 55 V 0.678512 2.039055 56 V 0.679610 2.465192 57 V 0.730007 2.008319 58 V 0.731185 2.542682 59 V 0.731187 2.542688 60 V 0.731189 2.542688 61 V 0.738269 2.409718 62 V 0.738269 2.409715 63 V 0.779146 2.514970 64 V 0.779146 2.514958 65 V 0.779148 2.514950 66 V 1.035911 2.366743 67 V 1.035912 2.366743 68 V 1.274865 2.475786 69 V 1.274879 2.475803 70 V 1.274890 2.475816 71 V 1.302819 2.559885 72 V 1.302822 2.559887 73 V 1.302823 2.559890 74 V 1.588125 3.270710 75 V 1.618694 3.118669 76 V 1.618698 3.118635 77 V 1.618701 3.118649 78 V 1.639034 2.948447 79 V 1.639037 2.948450 80 V 1.692687 3.372127 81 V 1.692699 3.372183 82 V 1.692708 3.372126 83 V 1.822240 2.892482 84 V 1.822243 2.892485 85 V 1.822250 2.892474 86 V 1.836581 2.834228 87 V 1.868484 3.234577 88 V 1.868488 3.234595 89 V 1.868496 3.234611 90 V 1.905961 3.698346 91 V 1.913140 3.202424 92 V 1.913149 3.202431 93 V 1.913151 3.202432 94 V 1.923548 3.138711 95 V 1.923551 3.138715 96 V 2.104997 3.465429 97 V 2.105003 3.465429 98 V 2.105007 3.465432 99 V 2.218190 3.347285 100 V 2.218194 3.347292 101 V 2.218196 3.347295 102 V 2.407157 3.679571 103 V 2.407163 3.679576 104 V 2.441367 3.627603 105 V 2.441371 3.627572 106 V 2.441376 3.627556 107 V 2.472254 3.568503 108 V 2.478326 3.769389 109 V 2.478332 3.769374 110 V 2.478342 3.769309 111 V 2.664021 3.788372 112 V 2.664026 3.788378 113 V 2.664034 3.788386 114 V 2.712544 4.020371 115 V 2.712545 4.020374 116 V 2.752604 4.201468 117 V 2.752610 4.201472 118 V 2.752615 4.201485 119 V 2.959764 4.909466 120 V 3.037564 4.951206 121 V 3.037567 4.951213 122 V 3.037568 4.951219 123 V 3.205195 5.056491 124 V 3.205198 5.056498 125 V 3.205203 5.056501 126 V 3.233213 5.098882 127 V 3.233214 5.098884 128 V 3.233218 5.098885 129 V 3.324391 5.146970 130 V 3.324393 5.146974 131 V 3.963047 10.540523 132 V 4.311208 10.095484 133 V 4.331707 10.115320 134 V 4.331711 10.115315 135 V 4.331714 10.115320 Total kinetic energy from orbitals= 2.120109141071D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4_opt_IM_freq2 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 -10.29167 2 C 1 S Val( 2S) 1.11523 -0.47641 3 C 1 S Ryd( 3S) 0.00132 1.10843 4 C 1 S Ryd( 4S) 0.00001 4.13153 5 C 1 px Val( 2p) 0.81271 -0.26468 6 C 1 px Ryd( 3p) 0.00324 0.40619 7 C 1 py Val( 2p) 1.27033 -0.30016 8 C 1 py Ryd( 3p) 0.00308 0.52042 9 C 1 pz Val( 2p) 1.27118 -0.30023 10 C 1 pz Ryd( 3p) 0.00308 0.52063 11 C 1 dxy Ryd( 3d) 0.00043 1.96109 12 C 1 dxz Ryd( 3d) 0.00061 2.07562 13 C 1 dyz Ryd( 3d) 0.00054 2.08533 14 C 1 dx2y2 Ryd( 3d) 0.00129 2.19515 15 C 1 dz2 Ryd( 3d) 0.00089 2.18624 16 H 2 S Val( 1S) 0.72994 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00020 2.32079 19 H 2 py Ryd( 2p) 0.00011 2.29372 20 H 2 pz Ryd( 2p) 0.00019 2.48794 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00009 2.14366 24 H 3 py Ryd( 2p) 0.00009 2.25129 25 H 3 pz Ryd( 2p) 0.00032 2.70750 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00007 2.11783 29 H 4 py Ryd( 2p) 0.00037 2.81681 30 H 4 pz Ryd( 2p) 0.00006 2.16779 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10845 34 C 5 S Ryd( 4S) 0.00001 4.13152 35 C 5 px Val( 2p) 1.25691 -0.29912 36 C 5 px Ryd( 3p) 0.00308 0.51707 37 C 5 py Val( 2p) 1.22149 -0.29638 38 C 5 py Ryd( 3p) 0.00309 0.50823 39 C 5 pz Val( 2p) 0.87581 -0.26957 40 C 5 pz Ryd( 3p) 0.00322 0.42195 41 C 5 dxy Ryd( 3d) 0.00042 1.99721 42 C 5 dxz Ryd( 3d) 0.00065 2.06895 43 C 5 dyz Ryd( 3d) 0.00071 2.00441 44 C 5 dx2y2 Ryd( 3d) 0.00093 2.32357 45 C 5 dz2 Ryd( 3d) 0.00106 2.10928 46 H 6 S Val( 1S) 0.72994 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00014 2.36859 49 H 6 py Ryd( 2p) 0.00010 2.28346 50 H 6 pz Ryd( 2p) 0.00026 2.45040 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47458 53 H 7 px Ryd( 2p) 0.00036 2.78937 54 H 7 py Ryd( 2p) 0.00006 2.18042 55 H 7 pz Ryd( 2p) 0.00008 2.13264 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47458 58 H 8 px Ryd( 2p) 0.00006 2.18099 59 H 8 py Ryd( 2p) 0.00039 2.81473 60 H 8 pz Ryd( 2p) 0.00005 2.10671 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10844 64 C 9 S Ryd( 4S) 0.00001 4.13152 65 C 9 px Val( 2p) 1.27479 -0.30051 66 C 9 px Ryd( 3p) 0.00307 0.52153 67 C 9 py Val( 2p) 0.79184 -0.26307 68 C 9 py Ryd( 3p) 0.00325 0.40099 69 C 9 pz Val( 2p) 1.28758 -0.30150 70 C 9 pz Ryd( 3p) 0.00307 0.52473 71 C 9 dxy Ryd( 3d) 0.00042 1.96375 72 C 9 dxz Ryd( 3d) 0.00059 2.12016 73 C 9 dyz Ryd( 3d) 0.00050 2.05812 74 C 9 dx2y2 Ryd( 3d) 0.00133 2.18222 75 C 9 dz2 Ryd( 3d) 0.00092 2.17915 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00007 2.20700 79 H 10 py Ryd( 2p) 0.00013 2.19013 80 H 10 pz Ryd( 2p) 0.00030 2.70530 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47458 83 H 11 px Ryd( 2p) 0.00035 2.78955 84 H 11 py Ryd( 2p) 0.00008 2.12125 85 H 11 pz Ryd( 2p) 0.00007 2.19163 86 H 12 S Val( 1S) 0.72994 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00014 2.37285 89 H 12 py Ryd( 2p) 0.00015 2.23533 90 H 12 pz Ryd( 2p) 0.00020 2.49424 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11524 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13152 95 C 13 px Val( 2p) 1.12786 -0.28912 96 C 13 px Ryd( 3p) 0.00313 0.48485 97 C 13 py Val( 2p) 1.18861 -0.29383 98 C 13 py Ryd( 3p) 0.00311 0.50003 99 C 13 pz Val( 2p) 1.03774 -0.28213 100 C 13 pz Ryd( 3p) 0.00316 0.46238 101 C 13 dxy Ryd( 3d) 0.00051 1.95975 102 C 13 dxz Ryd( 3d) 0.00086 2.01599 103 C 13 dyz Ryd( 3d) 0.00070 2.01719 104 C 13 dx2y2 Ryd( 3d) 0.00092 2.31263 105 C 13 dz2 Ryd( 3d) 0.00078 2.19783 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00005 2.15926 109 H 14 py Ryd( 2p) 0.00039 2.81210 110 H 14 pz Ryd( 2p) 0.00005 2.13106 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00039 2.77888 114 H 15 py Ryd( 2p) 0.00006 2.17482 115 H 15 pz Ryd( 2p) 0.00005 2.14873 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00006 2.18095 119 H 16 py Ryd( 2p) 0.00008 2.23567 120 H 16 pz Ryd( 2p) 0.00036 2.68581 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57275 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77527 127 N 17 py Val( 2p) 1.34526 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77527 129 N 17 pz Val( 2p) 1.34526 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77527 131 N 17 dxy Ryd( 3d) 0.00080 1.83397 132 N 17 dxz Ryd( 3d) 0.00089 1.93798 133 N 17 dyz Ryd( 3d) 0.00086 1.90785 134 N 17 dx2y2 Ryd( 3d) 0.00105 2.12908 135 N 17 dz2 Ryd( 3d) 0.00097 2.04011 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48340 1.99947 4.46944 0.01449 6.48340 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01449 6.48340 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 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29510 1.99950 5.28969 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 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 0.4593 0.0177 0.3871 -0.0118 0.6113 -0.0156 0.0088 0.0136 0.0141 -0.0009 0.0080 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0158 -0.0088 -0.0143 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 0.1872 0.0225 0.3170 -0.0106 -0.7740 0.0089 0.0022 -0.0045 -0.0142 -0.0032 0.0170 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0090 -0.0070 0.0200 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 -0.1123 -0.0238 0.8494 -0.0101 -0.0209 0.0052 0.0014 -0.0002 0.0017 0.0200 0.0110 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0072 -0.0219 -0.0003 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8582 -0.0364 0.1643 0.0070 0.1603 0.0068 -0.0126 -0.0123 0.0023 0.0316 -0.0183 ( 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 0.8364 -0.0001 -0.1601 0.0000 -0.1562 0.0000 -0.0055 -0.0054 0.0010 0.0139 -0.0080 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 0.4918 -0.0153 0.3915 -0.0166 0.5826 0.0137 0.0120 0.0149 0.0124 0.0024 0.0009 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0111 -0.0081 -0.0185 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 0.8296 -0.0081 -0.1699 0.0126 -0.1322 -0.0217 0.0091 0.0025 -0.0010 -0.0173 0.0116 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0217 0.0026 0.0074 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 -0.1445 0.0091 0.8448 -0.0053 0.0082 -0.0242 0.0076 0.0005 -0.0040 0.0179 0.0114 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0025 -0.0226 0.0039 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.2187 0.0093 0.3205 0.0136 -0.7992 -0.0339 0.0062 -0.0156 -0.0228 -0.0024 0.0290 ( 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 -0.2131 0.0000 -0.3123 0.0000 0.7789 -0.0001 0.0027 -0.0068 -0.0100 -0.0011 0.0127 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 0.2173 -0.0081 0.2859 0.0213 -0.7782 0.0133 0.0028 -0.0100 -0.0090 0.0008 0.0183 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0047 -0.0116 0.0194 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 0.8320 -0.0105 -0.1337 -0.0240 -0.1567 0.0033 0.0023 0.0073 -0.0005 -0.0192 0.0098 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0213 0.0078 0.0038 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 0.4894 -0.0129 0.3557 0.0201 0.6071 -0.0112 0.0079 0.0172 0.0094 0.0054 0.0070 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0114 -0.0133 -0.0150 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.1417 0.0060 -0.8768 -0.0372 0.0163 0.0007 -0.0111 0.0002 -0.0013 -0.0334 -0.0203 ( 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 -0.1381 0.0000 0.8546 -0.0001 -0.0159 0.0000 -0.0049 0.0001 -0.0006 -0.0146 -0.0089 13. (1.99119) 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 -0.1530 0.0177 0.8426 -0.0031 -0.0347 0.0193 0.0092 -0.0006 0.0045 0.0172 0.0110 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0012 -0.0229 -0.0023 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 0.8212 0.0005 -0.1720 0.0148 -0.1749 0.0218 0.0093 0.0105 -0.0024 -0.0156 0.0088 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0229 0.0023 0.0011 15. (1.99119) 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 -0.2280 0.0190 -0.3240 0.0175 0.7600 0.0053 -0.0053 0.0112 0.0145 0.0016 -0.0126 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0031 0.0060 -0.0220 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.4979 0.0211 0.3921 0.0166 0.6226 0.0264 0.0174 0.0276 0.0217 0.0042 0.0096 ( 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 -0.4852 0.0001 -0.3821 0.0001 -0.6068 0.0001 0.0076 0.0121 0.0095 0.0018 0.0042 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0001 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 0.0003 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 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0041 0.1781 0.0215 0.9322 0.0000 -0.0019 -0.2633 -0.0081 0.0350 -0.1518 -0.0715 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 0.0039 0.1685 -0.0007 -0.0303 0.0215 0.9335 0.0008 -0.2890 -0.0298 -0.0451 0.1112 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 0.0070 -0.0423 0.5868 0.0081 -0.1123 0.0079 -0.1096 -0.0407 -0.0397 0.0076 0.1024 -0.0593 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0326 -0.7505 -0.0062 0.1437 -0.0061 0.1402 -0.0504 -0.0491 0.0094 0.1267 -0.0735 26. (0.00001) RY*( 5) C 1 s( 0.49%)p14.76( 7.21%)d99.99( 92.30%) 27. (0.00001) RY*( 6) C 1 s( 0.45%)p18.99( 8.55%)d99.99( 91.00%) 28. (0.00001) RY*( 7) C 1 s( 0.02%)p13.04( 0.23%)d99.99( 99.75%) 29. (0.00002) RY*( 8) C 1 s( 3.56%)p 0.70( 2.48%)d26.43( 93.97%) 30. (0.00001) RY*( 9) C 1 s( 1.12%)p 1.53( 1.72%)d86.39( 97.16%) 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 0.0316 0.0176 0.0287 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 0.0181 0.0141 -0.0401 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 0.0144 -0.0439 -0.0006 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 0.0211 0.9156 -0.0001 -0.0022 0.0058 0.2497 0.0396 -0.2539 -0.0035 0.1174 -0.1378 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 -0.0020 -0.0881 0.0204 0.8851 0.0076 0.3309 0.0138 0.0157 -0.2009 -0.1732 -0.1673 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0108 -0.1495 0.0158 -0.2191 -0.0394 0.5464 0.0202 -0.0504 -0.0739 -0.0079 0.0939 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0083 0.1912 -0.0122 0.2803 0.0304 -0.6989 0.0250 -0.0624 -0.0915 -0.0098 0.1162 48. (0.00001) RY*( 5) C 5 s( 0.13%)p 1.58( 0.20%)d99.99( 99.68%) 49. (0.00001) RY*( 6) C 5 s( 0.80%)p 8.42( 6.73%)d99.99( 92.47%) 50. (0.00001) RY*( 7) C 5 s( 1.72%)p 2.54( 4.37%)d54.68( 93.91%) 51. (0.00001) RY*( 8) C 5 s( 0.02%)p99.99( 4.21%)d99.99( 95.77%) 52. (0.00002) RY*( 9) C 5 s( 2.98%)p 1.57( 4.68%)d31.00( 92.34%) 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 0.0222 0.0161 0.0372 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 -0.0434 0.0052 0.0148 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 0.0049 -0.0452 0.0078 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 0.0216 0.9369 0.0035 0.1514 -0.0001 -0.0025 -0.2758 -0.0431 -0.0075 0.1299 -0.0630 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 0.0000 -0.0003 0.0004 0.0176 0.0219 0.9489 -0.0080 -0.0239 -0.3084 -0.0175 0.0523 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 0.0070 0.0070 -0.0969 -0.0432 0.5995 0.0008 -0.0111 -0.0359 0.0007 -0.0041 -0.1081 -0.0657 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0054 0.1239 0.0333 -0.7668 -0.0006 0.0143 -0.0444 0.0008 -0.0051 -0.1338 -0.0813 70. (0.00001) RY*( 5) C 9 s( 0.36%)p22.02( 7.85%)d99.99( 91.79%) 71. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 9.57%)d 9.45( 90.42%) 73. (0.00002) RY*( 8) C 9 s( 3.91%)p 0.45( 1.74%)d24.13( 94.35%) 74. (0.00001) RY*( 9) C 9 s( 1.36%)p 0.56( 0.76%)d71.71( 97.87%) 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 0.0093 0.0232 -0.0388 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0428 0.0157 0.0076 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00006) 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 0.0229 0.0267 0.0300 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.5937 0.0171 0.7404 0.0002 0.0086 0.0367 -0.0815 0.1317 -0.2708 -0.0120 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 -0.0119 -0.5150 -0.0097 -0.4209 0.0156 0.6770 -0.0831 -0.0105 -0.0432 -0.0422 0.2969 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 0.0070 0.0245 -0.3404 0.0193 -0.2681 0.0307 -0.4257 0.0563 0.0895 0.0705 0.0136 0.0312 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0189 0.4354 -0.0149 0.3429 -0.0237 0.5445 0.0697 0.1107 0.0872 0.0168 0.0385 92. (0.00001) RY*( 5) C 13 s( 1.05%)p 0.89( 0.93%)d93.17( 98.01%) 93. (0.00002) RY*( 6) C 13 s( 2.65%)p 0.33( 0.87%)d36.48( 96.48%) 94. (0.00001) RY*( 7) C 13 s( 1.60%)p 1.32( 2.11%)d60.33( 96.29%) 95. (0.00001) RY*( 8) C 13 s( 0.06%)p99.99( 7.38%)d99.99( 92.56%) 96. (0.00001) RY*( 9) C 13 s( 0.28%)p31.30( 8.89%)d99.99( 90.83%) 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 0.0025 -0.0459 -0.0047 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0459 0.0045 0.0023 103. (0.00005) 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 0.0062 0.0121 -0.0441 107. (0.00005) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8268 -0.4157 0.0416 -0.0518 -0.3730 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.1827 -0.5491 0.7367 -0.1599 0.3111 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 -0.0001 0.0000 0.0001 0.0001 0.0002 0.0001 0.0000 0.0001 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.78%)d16.29( 94.22%) 0.0000 0.0000 0.0002 0.0000 -0.0103 -0.1230 -0.0045 -0.0537 -0.0166 -0.1985 -0.3345 -0.6958 -0.5875 0.0023 -0.0318 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.77%)d16.32( 94.23%) 0.0000 0.0000 0.0000 0.0000 -0.0134 -0.1607 0.0141 0.1692 0.0045 0.0539 -0.0097 -0.1055 0.1354 0.9551 -0.0215 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.78%)d16.30( 94.22%) 0.0000 0.0000 0.0000 0.0000 0.0107 0.1280 0.0135 0.1609 -0.0103 -0.1229 0.3932 -0.0113 -0.2562 0.0581 0.8476 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.0000 0.0040 -0.0048 0.9709 -0.0187 -0.1383 -0.1602 -0.0453 0.1009 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0001 0.0000 -0.0048 0.9709 0.0000 -0.0021 0.0000 -0.0036 -0.0956 -0.1035 -0.0176 0.1513 -0.1195 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0021 -0.0048 0.9709 0.0000 -0.0040 -0.0822 -0.0180 -0.0129 -0.1754 -0.1392 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) 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 -0.4593 -0.0177 -0.3871 0.0118 -0.6113 0.0156 -0.0088 -0.0136 -0.0141 0.0009 -0.0080 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0158 0.0088 0.0143 121. (0.00458) 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 -0.1872 -0.0225 -0.3170 0.0106 0.7740 -0.0089 -0.0022 0.0045 0.0142 0.0032 -0.0170 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0090 0.0070 -0.0200 122. (0.00458) 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 0.1123 0.0238 -0.8494 0.0101 0.0209 -0.0052 -0.0014 0.0002 -0.0017 -0.0200 -0.0110 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0072 0.0219 0.0003 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8582 -0.0364 0.1643 0.0070 0.1603 0.0068 -0.0126 -0.0123 0.0023 0.0316 -0.0183 ( 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 0.8364 -0.0001 -0.1601 0.0000 -0.1562 0.0000 -0.0055 -0.0054 0.0010 0.0139 -0.0080 124. (0.00458) 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 -0.4918 0.0153 -0.3915 0.0166 -0.5826 -0.0137 -0.0120 -0.0149 -0.0124 -0.0024 -0.0009 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0111 0.0081 0.0185 125. (0.00458) 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 -0.8296 0.0081 0.1699 -0.0126 0.1322 0.0217 -0.0091 -0.0025 0.0010 0.0173 -0.0116 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0217 -0.0026 -0.0074 126. (0.00458) 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 0.1445 -0.0091 -0.8448 0.0053 -0.0082 0.0242 -0.0076 -0.0005 0.0040 -0.0179 -0.0114 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0025 0.0226 -0.0039 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.2187 0.0093 0.3205 0.0136 -0.7992 -0.0339 0.0062 -0.0156 -0.0228 -0.0024 0.0290 ( 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 -0.2131 0.0000 -0.3123 0.0000 0.7789 -0.0001 0.0027 -0.0068 -0.0100 -0.0011 0.0127 128. (0.00458) 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 -0.2173 0.0081 -0.2859 -0.0213 0.7782 -0.0133 -0.0028 0.0100 0.0090 -0.0008 -0.0183 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0047 0.0116 -0.0194 129. (0.00458) 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 -0.8320 0.0105 0.1337 0.0240 0.1567 -0.0033 -0.0023 -0.0073 0.0005 0.0192 -0.0098 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0213 -0.0078 -0.0038 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4894 0.0129 -0.3557 -0.0201 -0.6071 0.0112 -0.0079 -0.0172 -0.0094 -0.0054 -0.0070 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0114 0.0133 0.0150 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.1417 0.0060 -0.8768 -0.0372 0.0163 0.0007 -0.0111 0.0002 -0.0013 -0.0334 -0.0203 ( 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 -0.1381 0.0000 0.8546 -0.0001 -0.0159 0.0000 -0.0049 0.0001 -0.0006 -0.0146 -0.0089 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1530 -0.0177 -0.8426 0.0031 0.0347 -0.0193 -0.0092 0.0006 -0.0045 -0.0172 -0.0110 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0012 0.0229 0.0023 133. (0.00458) 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 -0.8212 -0.0005 0.1720 -0.0148 0.1749 -0.0218 -0.0093 -0.0105 0.0024 0.0156 -0.0088 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0229 -0.0023 -0.0011 134. (0.00458) 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 0.2280 -0.0190 0.3240 -0.0175 -0.7600 -0.0053 0.0053 -0.0112 -0.0145 -0.0016 0.0126 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0031 -0.0060 0.0220 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.4979 0.0211 0.3921 0.0166 0.6226 0.0264 0.0174 0.0276 0.0217 0.0042 0.0096 ( 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 -0.4852 0.0001 -0.3821 0.0001 -0.6068 0.0001 0.0076 0.0121 0.0095 0.0018 0.0042 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.13 1.60 0.038 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.23 1.60 0.040 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.81 1.60 0.032 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.05 1.60 0.037 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 1.15 1.60 0.038 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.26 1.60 0.040 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - 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 / 22. RY*( 1) C 1 1.27 1.60 0.040 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.24 1.60 0.040 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.09 1.60 0.037 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.86 1.60 0.033 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.75 1.60 0.031 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.53 1.60 0.026 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.56 1.60 0.027 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.72 1.60 0.030 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /117. RY*( 8) N 17 0.83 11.08 0.086 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 0.71 11.08 0.079 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /118. RY*( 9) N 17 0.86 11.08 0.087 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 131(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90679 66(v),44(v),125(v),129(v) 133(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 89(v),67(v),121(v),128(v) 134(v),23(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90679 22(v),45(v),88(v),122(v) 126(v),132(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99119 -0.71140 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71140 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90678 124(v),120(v),130(v),23(v) 44(v),67(v),127(g),123(g) 131(g),66(v),45(v) 17. CR ( 1) C 1 1.99946 -10.29153 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 116(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 118(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91446 25. RY*( 4) C 1 0.00027 0.83223 26. RY*( 5) C 1 0.00001 1.86847 27. RY*( 6) C 1 0.00001 1.93957 28. RY*( 7) C 1 0.00001 2.07244 29. RY*( 8) C 1 0.00002 2.12940 30. RY*( 9) C 1 0.00001 2.13535 31. RY*( 10) C 1 0.00000 3.88479 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00005 2.16768 34. RY*( 3) H 2 0.00005 2.16240 35. RY*( 4) H 2 0.00000 2.77206 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00005 2.16174 38. RY*( 3) H 3 0.00005 2.16835 39. RY*( 4) H 3 0.00000 2.77206 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00005 2.16020 42. RY*( 3) H 4 0.00006 2.16986 43. RY*( 4) H 4 0.00000 2.77205 44. RY*( 1) C 5 0.00304 0.69101 45. RY*( 2) C 5 0.00304 0.69100 46. RY*( 3) C 5 0.00145 0.91451 47. RY*( 4) C 5 0.00027 0.83218 48. RY*( 5) C 5 0.00001 2.00282 49. RY*( 6) C 5 0.00001 1.96374 50. RY*( 7) C 5 0.00001 1.94365 51. RY*( 8) C 5 0.00001 2.20802 52. RY*( 9) C 5 0.00002 2.02698 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16452 56. RY*( 3) H 6 0.00005 2.16555 57. RY*( 4) H 6 0.00000 2.77206 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00005 2.16782 60. RY*( 3) H 7 0.00005 2.16225 61. RY*( 4) H 7 0.00000 2.77205 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.16899 64. RY*( 3) H 8 0.00005 2.16109 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69100 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83220 70. RY*( 5) C 9 0.00001 1.85997 71. RY*( 6) C 9 0.00001 2.09960 72. RY*( 7) C 9 0.00001 1.91128 73. RY*( 8) C 9 0.00002 2.13114 74. RY*( 9) C 9 0.00001 2.14321 75. RY*( 10) C 9 0.00000 3.88480 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.16920 78. RY*( 3) H 10 0.00005 2.16087 79. RY*( 4) H 10 0.00000 2.77205 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00005 2.15999 82. RY*( 3) H 11 0.00006 2.17009 83. RY*( 4) H 11 0.00000 2.77205 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17009 86. RY*( 3) H 12 0.00005 2.15998 87. RY*( 4) H 12 0.00000 2.77205 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69100 90. RY*( 3) C 13 0.00145 0.91451 91. RY*( 4) C 13 0.00027 0.83216 92. RY*( 5) C 13 0.00001 1.95762 93. RY*( 6) C 13 0.00002 2.00674 94. RY*( 7) C 13 0.00001 1.98405 95. RY*( 8) C 13 0.00001 2.15630 96. RY*( 9) C 13 0.00001 2.04048 97. RY*( 10) C 13 0.00000 3.88482 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00005 2.16556 100. RY*( 3) H 14 0.00005 2.16450 101. RY*( 4) H 14 0.00000 2.77205 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00005 2.16695 104. RY*( 3) H 15 0.00005 2.16311 105. RY*( 4) H 15 0.00000 2.77205 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00005 2.16478 108. RY*( 3) H 16 0.00005 2.16530 109. RY*( 4) H 16 0.00000 2.77205 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57245 113. RY*( 4) N 17 0.00058 2.12395 114. RY*( 5) N 17 0.00058 2.12402 115. RY*( 6) N 17 0.00058 2.12398 116. RY*( 7) N 17 0.00022 0.79024 117. RY*( 8) N 17 0.00022 0.79017 118. RY*( 9) N 17 0.00022 0.79023 119. RY*( 10) N 17 0.00000 3.84402 120. BD*( 1) C 1 - H 2 0.00458 0.27780 121. BD*( 1) C 1 - H 3 0.00458 0.27780 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27780 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06146 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 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 --- -5.3709 0.0006 0.0009 0.0010 4.9091 7.9341 Low frequencies --- 182.2339 287.9158 288.6033 Diagonal vibrational polarizability: 1.4014429 1.4014781 1.4013677 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 -- 182.2338 287.9156 288.6032 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0197 0.0505 0.0507 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 0.03 -0.01 0.00 0.00 -0.02 2 1 -0.02 -0.24 0.16 0.00 0.02 0.00 0.03 0.34 -0.25 3 1 0.07 0.25 0.12 0.00 0.06 0.00 -0.11 -0.36 -0.19 4 1 -0.06 -0.01 -0.28 0.02 0.03 -0.03 0.07 0.02 0.39 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.02 -0.01 6 1 -0.20 0.21 0.03 0.27 -0.28 -0.04 -0.19 0.18 0.03 7 1 -0.07 -0.25 -0.12 0.11 0.30 0.16 -0.06 -0.29 -0.12 8 1 0.27 0.05 0.09 -0.32 -0.07 -0.13 0.29 0.03 0.07 9 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 0.03 10 1 -0.27 -0.05 -0.09 0.05 0.02 0.04 0.12 0.04 0.07 11 1 0.06 0.01 0.28 -0.05 -0.03 -0.08 -0.01 0.00 -0.09 12 1 0.21 0.03 -0.19 -0.11 -0.01 0.07 -0.08 -0.03 0.12 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 14 1 -0.22 -0.03 0.19 -0.31 -0.06 0.30 -0.20 -0.01 0.14 15 1 0.02 0.24 -0.16 0.03 0.34 -0.25 0.00 0.23 -0.13 16 1 0.20 -0.21 -0.03 0.31 -0.33 -0.04 0.15 -0.14 -0.02 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 -- 288.7209 360.5133 360.8065 Red. masses -- 1.0331 2.3441 2.3449 Frc consts -- 0.0507 0.1795 0.1799 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.04 0.02 0.17 0.03 0.17 -0.03 2 1 0.00 0.24 -0.12 -0.11 0.05 0.26 -0.04 0.25 -0.03 3 1 -0.05 -0.24 -0.09 0.19 0.00 0.21 -0.06 0.25 -0.02 4 1 0.06 0.02 0.30 0.06 0.03 0.23 0.21 0.20 -0.07 5 6 -0.02 -0.01 -0.01 0.11 -0.13 -0.02 -0.13 -0.09 -0.07 6 1 0.08 -0.14 -0.01 0.15 -0.19 -0.02 -0.22 -0.19 0.06 7 1 0.02 0.14 0.04 0.11 -0.23 0.10 -0.15 -0.10 -0.19 8 1 -0.18 -0.04 -0.07 0.19 -0.12 -0.18 -0.16 -0.10 -0.17 9 6 0.00 0.00 0.01 -0.02 -0.01 -0.17 0.17 0.03 -0.02 10 1 -0.45 -0.07 -0.14 -0.01 -0.17 -0.23 0.25 -0.04 -0.03 11 1 0.09 0.02 0.47 -0.03 0.00 -0.24 0.20 0.21 -0.03 12 1 0.35 0.05 -0.30 -0.05 0.14 -0.24 0.25 -0.06 -0.03 13 6 0.02 0.01 -0.02 -0.13 0.12 0.03 -0.07 -0.10 0.12 14 1 0.04 0.01 -0.05 -0.25 0.09 -0.07 -0.04 -0.10 0.24 15 1 0.01 -0.02 -0.02 -0.08 0.23 0.15 -0.05 -0.11 0.22 16 1 0.02 0.04 -0.01 -0.18 0.16 0.03 -0.20 -0.22 0.04 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 -- 455.4379 455.6649 455.7797 Red. masses -- 2.3647 2.3657 2.3660 Frc consts -- 0.2890 0.2894 0.2896 IR Inten -- 0.2464 0.2470 0.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 -0.03 -0.11 0.08 -0.07 -0.07 0.08 0.10 2 1 0.06 0.17 -0.03 -0.01 0.11 -0.17 -0.27 0.18 0.21 3 1 0.05 0.17 -0.02 -0.33 0.16 -0.10 0.07 0.12 0.16 4 1 0.35 0.10 -0.08 0.02 0.10 -0.18 0.09 0.11 0.15 5 6 -0.08 0.09 0.05 -0.02 -0.07 0.18 0.11 0.08 0.02 6 1 -0.13 0.20 0.02 0.03 -0.05 0.13 0.25 0.22 -0.19 7 1 -0.08 0.25 -0.13 -0.01 -0.09 0.23 0.14 0.07 0.21 8 1 -0.20 0.07 0.29 0.02 -0.07 0.16 0.16 0.09 0.16 9 6 -0.02 -0.19 0.01 0.08 -0.05 -0.10 0.11 -0.04 0.08 10 1 -0.08 -0.13 0.02 0.17 -0.29 -0.17 0.17 0.07 0.14 11 1 -0.04 -0.29 0.02 0.09 0.15 -0.19 0.15 0.15 0.14 12 1 -0.08 -0.12 0.01 0.12 0.04 -0.19 0.22 -0.28 0.14 13 6 -0.09 0.09 -0.02 0.09 0.07 -0.07 -0.09 -0.09 -0.15 14 1 -0.29 0.06 -0.20 0.10 0.06 -0.22 -0.06 -0.08 -0.14 15 1 -0.03 0.27 0.12 0.05 0.04 -0.27 -0.10 -0.10 -0.18 16 1 -0.13 0.20 0.02 0.30 0.22 0.05 -0.04 -0.07 -0.13 17 7 0.08 -0.13 -0.01 -0.07 -0.05 0.12 -0.10 -0.06 -0.09 10 11 12 A A A Frequencies -- 735.6590 939.4192 939.5792 Red. masses -- 4.0027 2.6870 2.6865 Frc consts -- 1.2763 1.3971 1.3974 IR Inten -- 0.0000 21.8481 21.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 -0.05 -0.18 -0.01 0.04 -0.15 0.07 0.01 2 1 0.24 -0.04 -0.04 -0.21 0.10 0.00 -0.08 -0.07 0.04 3 1 0.24 -0.04 -0.05 -0.26 0.12 0.07 0.12 -0.10 0.01 4 1 0.24 -0.05 -0.04 0.16 0.04 -0.05 -0.37 0.04 0.11 5 6 -0.06 -0.09 0.23 0.05 -0.03 -0.04 -0.01 -0.05 0.18 6 1 -0.05 -0.08 0.22 -0.07 0.10 -0.03 -0.12 -0.14 0.33 7 1 -0.07 -0.09 0.22 0.05 0.21 -0.31 -0.05 -0.01 -0.08 8 1 -0.06 -0.10 0.22 -0.15 -0.07 0.31 -0.07 -0.06 0.02 9 6 -0.04 0.26 0.00 0.00 0.21 0.00 0.06 -0.09 -0.03 10 1 -0.04 0.24 -0.01 -0.08 0.19 -0.03 -0.12 0.20 0.03 11 1 -0.05 0.24 0.00 -0.05 -0.06 0.00 0.02 -0.42 0.05 12 1 -0.03 0.24 0.00 -0.08 0.26 0.02 -0.10 -0.01 0.05 13 6 -0.15 -0.12 -0.18 0.04 -0.05 0.00 -0.01 -0.01 -0.09 14 1 -0.13 -0.12 -0.17 -0.27 -0.11 -0.26 -0.02 0.00 0.14 15 1 -0.14 -0.11 -0.17 0.13 0.22 0.20 0.06 0.03 0.21 16 1 -0.13 -0.10 -0.18 -0.04 0.12 0.05 -0.28 -0.21 -0.26 17 7 0.00 0.00 0.00 0.14 -0.19 0.00 0.17 0.13 -0.11 13 14 15 A A A Frequencies -- 939.6474 1076.4087 1076.5498 Red. masses -- 2.6883 1.1938 1.1938 Frc consts -- 1.3985 0.8150 0.8152 IR Inten -- 21.8502 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.06 0.00 0.05 -0.06 -0.01 -0.05 -0.02 2 1 -0.34 0.09 0.14 -0.12 -0.11 0.13 -0.26 0.14 0.05 3 1 0.32 0.00 0.02 0.39 -0.14 -0.03 0.01 0.13 0.06 4 1 0.15 0.00 0.09 -0.27 0.01 0.18 0.32 0.00 0.00 5 6 -0.07 -0.08 0.11 0.06 -0.05 0.00 -0.01 -0.02 -0.01 6 1 0.10 0.13 -0.17 -0.14 0.11 0.06 0.03 0.09 -0.12 7 1 -0.03 -0.01 0.25 0.06 0.24 -0.35 0.01 0.05 0.05 8 1 0.00 -0.07 0.28 -0.21 -0.09 0.31 0.00 -0.02 0.13 9 6 -0.03 0.05 -0.06 -0.04 -0.01 0.05 0.06 0.01 0.05 10 1 0.01 0.33 0.06 0.13 -0.35 -0.03 -0.14 -0.15 -0.07 11 1 0.01 0.13 0.11 -0.02 0.30 -0.12 -0.03 -0.32 -0.12 12 1 0.08 -0.34 0.09 0.10 0.08 -0.11 -0.15 0.42 -0.03 13 6 0.14 0.11 0.15 -0.02 0.01 0.01 -0.04 0.07 -0.01 14 1 0.08 0.10 0.16 0.07 0.02 0.03 0.30 0.13 0.30 15 1 0.14 0.07 0.17 -0.05 -0.06 -0.09 -0.13 -0.26 -0.15 16 1 -0.01 -0.01 0.05 0.06 -0.01 0.02 0.02 -0.20 -0.10 17 7 -0.08 -0.07 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.5583 1183.3618 1183.4497 Red. masses -- 1.1938 1.3056 1.3054 Frc consts -- 0.8152 1.0772 1.0772 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.02 -0.02 -0.08 0.01 0.08 -0.02 2 1 -0.31 0.08 0.11 -0.33 0.04 0.12 0.10 -0.15 0.05 3 1 0.21 0.05 0.04 0.29 0.03 0.02 0.21 -0.16 -0.07 4 1 0.17 0.00 0.09 0.10 0.00 0.14 -0.35 0.03 0.10 5 6 0.05 0.05 0.03 -0.04 0.07 0.01 -0.07 -0.04 -0.03 6 1 -0.14 -0.20 0.35 0.08 -0.14 0.05 0.14 0.13 -0.31 7 1 -0.02 -0.06 -0.24 -0.06 -0.20 0.21 -0.01 0.01 0.27 8 1 -0.07 0.03 -0.27 0.14 0.10 -0.31 0.11 -0.01 0.16 9 6 0.02 0.00 -0.04 0.00 0.00 0.08 0.08 0.01 0.00 10 1 -0.06 0.23 0.03 0.02 -0.35 -0.05 -0.16 0.09 -0.04 11 1 0.02 -0.14 0.08 -0.03 0.07 -0.15 0.01 -0.36 -0.02 12 1 -0.04 -0.10 0.07 0.01 0.28 -0.10 -0.14 0.22 0.05 13 6 -0.05 -0.02 0.06 0.06 -0.05 -0.02 -0.03 -0.06 0.06 14 1 0.07 -0.01 -0.19 -0.24 -0.11 -0.13 -0.06 -0.07 -0.26 15 1 -0.13 -0.06 -0.32 0.17 0.21 0.23 -0.05 0.07 -0.17 16 1 0.31 0.19 0.24 -0.15 0.07 -0.03 0.20 0.20 0.23 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 -- 1305.6201 1305.6793 1305.7161 Red. masses -- 2.0663 2.0670 2.0676 Frc consts -- 2.0753 2.0761 2.0769 IR Inten -- 1.0861 1.0842 1.0888 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.07 -0.01 -0.07 0.08 0.06 -0.05 -0.01 2 1 0.33 -0.11 -0.05 0.10 0.21 -0.18 -0.09 0.10 0.01 3 1 -0.20 -0.20 -0.10 -0.31 0.14 0.08 -0.07 0.11 0.02 4 1 -0.28 0.01 -0.17 0.24 -0.04 -0.24 0.08 -0.04 0.00 5 6 0.05 0.07 0.06 -0.01 -0.05 0.05 0.09 -0.06 -0.01 6 1 -0.06 -0.17 0.30 0.01 0.11 -0.08 -0.22 0.16 0.10 7 1 -0.05 -0.18 -0.23 0.01 0.11 -0.04 0.09 0.20 -0.28 8 1 -0.14 0.03 -0.29 0.00 -0.05 0.07 -0.26 -0.11 0.19 9 6 0.05 0.04 0.07 -0.03 -0.04 0.08 0.09 -0.03 -0.02 10 1 -0.16 -0.22 -0.09 0.06 -0.27 0.01 -0.22 0.15 -0.04 11 1 -0.04 -0.19 -0.21 -0.04 0.18 -0.20 0.05 -0.27 0.01 12 1 -0.05 0.30 -0.01 0.11 0.17 -0.16 -0.20 0.13 0.11 13 6 0.03 0.05 0.04 -0.03 -0.07 0.08 0.09 -0.06 -0.02 14 1 0.01 0.04 0.01 0.00 -0.07 -0.33 -0.31 -0.12 -0.06 15 1 -0.02 -0.08 -0.04 -0.04 0.18 -0.24 0.19 0.22 0.21 16 1 -0.02 -0.08 -0.03 0.16 0.22 0.24 -0.25 0.15 -0.04 17 7 -0.11 -0.13 -0.14 0.05 0.14 -0.17 -0.19 0.11 0.04 22 23 24 A A A Frequencies -- 1454.4305 1454.4965 1454.7575 Red. masses -- 1.1448 1.1448 1.1446 Frc consts -- 1.4268 1.4269 1.4273 IR Inten -- 5.3677 5.3730 5.3832 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.01 0.04 0.00 -0.01 -0.03 0.01 0.01 2 1 -0.30 0.14 0.16 -0.21 0.07 0.13 0.18 -0.08 -0.09 3 1 -0.36 0.12 -0.06 -0.23 0.07 -0.05 0.18 -0.09 0.02 4 1 -0.36 -0.07 0.06 -0.25 -0.04 0.06 0.18 0.04 -0.06 5 6 0.02 0.03 -0.07 -0.02 -0.01 0.04 0.01 0.01 0.00 6 1 -0.19 -0.24 0.28 0.14 0.13 -0.19 -0.02 -0.03 0.04 7 1 0.04 -0.20 0.37 -0.03 0.11 -0.23 0.00 -0.03 0.01 8 1 -0.12 0.00 0.39 0.10 0.01 -0.26 -0.03 0.00 0.02 9 6 0.00 -0.01 0.01 0.01 -0.08 0.00 0.01 -0.04 0.00 10 1 0.00 0.04 0.02 -0.10 0.40 0.14 -0.08 0.21 0.07 11 1 0.01 0.07 -0.02 0.09 0.42 -0.03 0.05 0.22 -0.04 12 1 0.00 0.06 -0.04 -0.16 0.37 -0.12 -0.10 0.22 -0.07 13 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.05 -0.04 -0.06 14 1 0.09 0.01 0.06 -0.05 0.00 -0.06 0.31 0.04 0.36 15 1 0.02 0.06 0.06 -0.03 -0.07 -0.07 0.11 0.25 0.39 16 1 0.09 0.06 0.05 -0.05 -0.07 -0.04 0.33 0.29 0.19 17 7 0.02 0.00 -0.03 0.02 -0.03 0.01 -0.02 -0.02 -0.02 25 26 27 A A A Frequencies -- 1486.6375 1486.6801 1486.7932 Red. masses -- 1.0439 1.0439 1.0438 Frc consts -- 1.3592 1.3593 1.3595 IR Inten -- 0.0001 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.01 0.03 0.00 2 1 0.11 -0.12 -0.02 0.10 -0.23 0.04 -0.11 -0.27 0.27 3 1 -0.05 0.21 0.06 -0.12 0.18 0.02 -0.20 -0.29 -0.18 4 1 0.02 0.01 0.27 0.09 0.02 0.33 0.22 0.05 -0.04 5 6 0.02 0.02 0.01 0.02 -0.02 0.00 0.02 -0.01 0.00 6 1 0.13 0.12 -0.15 -0.27 0.27 0.04 -0.13 0.18 0.00 7 1 -0.08 -0.39 -0.06 0.08 0.10 0.24 0.03 -0.01 0.13 8 1 -0.39 -0.05 0.00 -0.10 -0.04 -0.23 -0.13 -0.03 -0.13 9 6 0.00 0.00 -0.02 0.00 0.00 0.03 -0.03 -0.01 0.00 10 1 0.09 -0.10 -0.03 -0.19 0.14 0.02 0.36 0.14 0.16 11 1 0.05 0.04 0.22 -0.08 -0.04 -0.36 -0.05 -0.22 0.09 12 1 -0.16 0.06 0.08 0.23 -0.11 -0.10 0.19 0.16 -0.27 13 6 -0.02 -0.02 0.02 -0.02 0.02 0.00 0.01 -0.02 0.00 14 1 0.36 0.05 -0.20 0.00 0.01 -0.21 0.03 0.00 0.17 15 1 0.04 0.36 -0.08 0.02 -0.07 0.22 -0.01 0.10 -0.20 16 1 -0.12 -0.19 -0.09 0.24 -0.23 -0.03 -0.22 0.18 0.02 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 -- 1501.6821 1501.7153 1511.8842 Red. masses -- 1.0344 1.0344 1.1772 Frc consts -- 1.3743 1.3744 1.5854 IR Inten -- 0.0001 0.0006 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 -0.02 0.02 0.06 -0.01 -0.01 2 1 0.16 -0.01 -0.14 -0.02 0.30 -0.17 -0.23 0.11 0.13 3 1 0.03 0.31 0.13 0.20 0.02 0.08 -0.26 0.10 -0.05 4 1 -0.08 -0.01 0.28 -0.19 -0.04 -0.21 -0.28 -0.06 0.06 5 6 0.00 0.02 0.01 0.02 0.00 0.01 -0.02 -0.02 0.06 6 1 0.25 -0.11 -0.12 -0.09 0.25 -0.08 0.14 0.16 -0.19 7 1 -0.09 -0.27 -0.19 0.00 -0.18 0.13 -0.04 0.13 -0.25 8 1 -0.14 -0.01 0.16 -0.31 -0.05 -0.15 0.09 0.00 -0.27 9 6 -0.01 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.06 0.00 10 1 0.02 0.19 0.09 0.33 0.01 0.09 0.08 -0.26 -0.10 11 1 -0.08 -0.15 -0.24 0.01 -0.13 0.25 -0.06 -0.28 0.03 12 1 0.27 -0.01 -0.21 0.00 0.18 -0.13 0.11 -0.25 0.09 13 6 0.02 0.00 -0.01 0.00 0.02 -0.01 -0.03 -0.03 -0.04 14 1 -0.21 -0.03 0.27 -0.21 -0.03 -0.07 0.19 0.02 0.22 15 1 -0.05 -0.17 -0.12 -0.01 -0.26 0.23 0.06 0.15 0.23 16 1 -0.09 0.27 0.08 0.27 -0.08 0.03 0.20 0.18 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.7134 1531.7641 1531.8356 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4626 1.4627 1.4628 IR Inten -- 53.4310 53.4230 53.4047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 2 1 0.22 -0.10 -0.13 -0.03 0.00 0.03 0.02 0.34 -0.23 3 1 -0.04 0.36 0.13 -0.02 -0.04 -0.02 0.27 0.10 0.12 4 1 -0.06 -0.01 0.38 0.01 0.00 -0.03 -0.27 -0.05 -0.16 5 6 -0.01 -0.02 -0.01 0.02 -0.01 0.01 0.01 -0.01 -0.01 6 1 -0.21 -0.01 0.17 -0.14 0.31 -0.07 -0.18 0.12 0.06 7 1 0.09 0.32 0.14 0.02 -0.16 0.21 0.06 0.14 0.16 8 1 0.25 0.03 -0.12 -0.30 -0.06 -0.21 0.04 0.00 -0.17 9 6 -0.01 0.00 -0.02 0.02 0.01 0.00 0.00 0.01 0.01 10 1 0.24 -0.14 0.00 -0.31 -0.16 -0.15 -0.06 0.15 0.04 11 1 0.06 0.00 0.35 0.05 0.26 -0.05 -0.06 -0.07 -0.20 12 1 -0.20 0.18 0.04 -0.19 -0.17 0.27 0.18 -0.05 -0.10 13 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.01 14 1 -0.07 -0.01 0.15 -0.18 -0.03 0.30 0.30 0.04 0.06 15 1 -0.02 -0.06 -0.09 -0.06 -0.15 -0.19 0.02 0.34 -0.24 16 1 -0.06 0.15 0.04 -0.13 0.31 0.08 -0.31 0.02 -0.07 17 7 -0.01 -0.03 -0.04 0.05 0.00 -0.01 0.00 -0.04 0.03 34 35 36 A A A Frequencies -- 3086.9509 3087.0391 3087.0562 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7846 5.7849 5.7850 IR Inten -- 1.0643 1.0654 1.0645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.01 0.01 2 1 0.04 0.04 0.06 0.18 0.15 0.24 0.19 0.16 0.26 3 1 0.02 0.03 -0.06 0.07 0.12 -0.30 0.08 0.14 -0.33 4 1 0.01 -0.08 0.00 0.04 -0.32 0.01 0.05 -0.36 0.01 5 6 -0.01 -0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 -0.28 -0.22 -0.33 -0.08 -0.06 -0.09 0.00 0.00 0.00 7 1 0.47 -0.10 -0.08 0.13 -0.03 -0.02 -0.01 0.00 0.00 8 1 -0.08 0.47 0.00 -0.02 0.15 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 10 1 0.07 0.09 -0.26 -0.10 -0.14 0.37 0.02 0.02 -0.06 11 1 -0.28 0.05 0.05 0.39 -0.06 -0.07 -0.08 0.01 0.01 12 1 0.17 0.12 0.21 -0.23 -0.17 -0.28 0.04 0.03 0.05 13 6 0.01 0.00 0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 14 1 0.02 -0.11 0.00 0.04 -0.20 0.01 -0.08 0.44 -0.02 15 1 -0.11 0.02 0.02 -0.21 0.04 0.04 0.42 -0.09 -0.09 16 1 0.03 0.04 -0.09 0.05 0.08 -0.18 -0.12 -0.17 0.39 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 -- 3095.5975 3188.1757 3188.2560 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8295 6.6402 6.6406 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.05 0.03 0.01 0.02 0.01 2 1 -0.16 -0.13 -0.21 0.03 0.02 0.04 -0.10 -0.08 -0.14 3 1 -0.07 -0.11 0.26 0.08 0.14 -0.34 0.00 0.01 -0.01 4 1 -0.04 0.29 -0.01 -0.06 0.43 -0.01 0.02 -0.17 0.01 5 6 -0.01 -0.01 0.02 -0.04 0.04 0.00 0.01 0.04 0.02 6 1 -0.16 -0.13 -0.20 0.01 0.02 0.02 -0.17 -0.13 -0.20 7 1 0.28 -0.06 -0.05 0.40 -0.08 -0.06 0.04 0.00 0.00 8 1 -0.05 0.28 0.00 0.06 -0.39 0.00 0.06 -0.32 0.00 9 6 0.00 0.02 0.00 0.05 0.01 -0.03 -0.03 -0.01 -0.05 10 1 -0.07 -0.10 0.26 -0.09 -0.12 0.33 -0.08 -0.10 0.26 11 1 0.28 -0.05 -0.05 -0.43 0.07 0.08 0.19 -0.03 -0.04 12 1 -0.16 -0.12 -0.20 -0.04 -0.03 -0.06 0.27 0.20 0.34 13 6 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.02 -0.05 0.02 14 1 -0.05 0.28 -0.01 0.01 -0.05 0.00 -0.09 0.49 -0.02 15 1 0.28 -0.06 -0.06 0.03 -0.01 -0.01 -0.23 0.04 0.05 16 1 -0.07 -0.11 0.26 -0.01 -0.01 0.02 0.08 0.09 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.3149 3189.1354 3189.1742 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6408 6.6523 6.6524 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 -0.05 0.00 0.04 -0.04 0.01 0.03 0.03 2 1 0.24 0.20 0.32 0.05 0.05 0.06 -0.22 -0.18 -0.29 3 1 -0.07 -0.11 0.25 -0.09 -0.15 0.37 0.03 0.06 -0.12 4 1 -0.02 0.16 -0.01 0.04 -0.31 0.00 0.04 -0.26 0.01 5 6 0.04 0.02 0.02 -0.04 0.00 -0.01 0.00 -0.04 -0.02 6 1 -0.24 -0.20 -0.29 0.16 0.14 0.20 0.14 0.11 0.17 7 1 -0.30 0.07 0.05 0.35 -0.07 -0.06 -0.13 0.02 0.02 8 1 0.03 -0.11 0.00 0.00 -0.07 0.00 -0.06 0.37 0.00 9 6 0.01 0.00 -0.01 0.04 0.01 0.02 0.02 0.00 -0.05 10 1 -0.03 -0.04 0.10 0.03 0.03 -0.07 -0.11 -0.14 0.39 11 1 -0.13 0.02 0.02 -0.29 0.05 0.06 -0.26 0.04 0.04 12 1 -0.01 -0.01 -0.02 -0.22 -0.16 -0.28 0.10 0.07 0.11 13 6 -0.04 0.00 0.04 0.00 -0.04 0.02 -0.04 0.01 0.03 14 1 0.00 -0.05 0.01 -0.07 0.37 -0.01 0.01 -0.11 0.01 15 1 0.43 -0.09 -0.09 -0.05 0.00 0.02 0.38 -0.08 -0.08 16 1 0.10 0.15 -0.35 0.09 0.12 -0.29 0.07 0.11 -0.25 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 -- 3194.1812 3194.2444 3194.2913 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6652 6.6655 6.6657 IR Inten -- 0.7929 0.7922 0.7923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 -0.01 -0.04 0.00 -0.01 0.00 -0.06 2 1 0.07 0.06 0.10 0.12 0.09 0.16 0.24 0.20 0.30 3 1 0.04 0.06 -0.15 0.04 0.06 -0.16 -0.10 -0.16 0.39 4 1 -0.05 0.32 -0.01 -0.05 0.37 -0.01 0.00 0.00 -0.01 5 6 0.04 -0.04 -0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 6 1 0.02 0.00 0.01 0.23 0.19 0.28 0.16 0.12 0.19 7 1 -0.40 0.08 0.06 0.24 -0.05 -0.04 0.10 -0.03 -0.02 8 1 -0.07 0.43 0.00 -0.04 0.18 0.00 -0.03 0.14 0.00 9 6 0.03 0.00 0.00 -0.05 -0.01 0.01 -0.01 0.00 -0.06 10 1 -0.02 -0.03 0.09 0.04 0.07 -0.18 -0.11 -0.15 0.40 11 1 -0.26 0.05 0.05 0.41 -0.07 -0.08 -0.03 0.00 0.00 12 1 -0.08 -0.06 -0.10 0.13 0.10 0.17 0.24 0.18 0.29 13 6 0.04 -0.04 0.00 -0.02 -0.02 0.03 0.02 0.02 -0.03 14 1 -0.08 0.44 -0.02 -0.03 0.17 0.00 0.03 -0.12 0.00 15 1 -0.39 0.08 0.08 0.23 -0.05 -0.04 -0.16 0.04 0.03 16 1 0.02 0.01 -0.04 0.10 0.15 -0.35 -0.08 -0.11 0.28 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 -- 390.90462 390.90759 390.91208 X 0.99998 -0.00685 0.00038 Y 0.00685 0.99995 -0.00747 Z -0.00033 0.00747 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61683 4.61680 4.61674 Zero-point vibrational energy 430776.0 (Joules/Mol) 102.95795 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.19 414.25 415.24 415.40 518.70 (Kelvin) 519.12 655.27 655.60 655.76 1058.45 1351.61 1351.84 1351.94 1548.71 1548.91 1548.93 1702.59 1702.72 1878.49 1878.58 1878.63 2092.60 2092.69 2093.07 2138.94 2139.00 2139.16 2160.58 2160.63 2175.26 2203.79 2203.86 2203.97 4441.43 4441.56 4441.58 4453.87 4587.07 4587.18 4587.27 4588.45 4588.50 4595.71 4595.80 4595.87 Zero-point correction= 0.164074 (Hartree/Particle) Thermal correction to Energy= 0.170727 Thermal correction to Enthalpy= 0.171671 Thermal correction to Gibbs Free Energy= 0.135136 Sum of electronic and zero-point Energies= -214.017198 Sum of electronic and thermal Energies= -214.010546 Sum of electronic and thermal Enthalpies= -214.009602 Sum of electronic and thermal Free Energies= -214.046136 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.133 24.862 76.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.355 18.901 12.475 Vibration 1 0.630 1.864 2.305 Vibration 2 0.685 1.696 1.486 Vibration 3 0.685 1.695 1.482 Vibration 4 0.685 1.695 1.481 Vibration 5 0.735 1.554 1.120 Vibration 6 0.735 1.553 1.119 Vibration 7 0.814 1.349 0.780 Vibration 8 0.814 1.348 0.779 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.694566D-62 -62.158287 -143.124744 Total V=0 0.204325D+14 13.310322 30.648148 Vib (Bot) 0.316664D-74 -74.499401 -171.541210 Vib (Bot) 1 0.110131D+01 0.041908 0.096497 Vib (Bot) 2 0.664952D+00 -0.177210 -0.408040 Vib (Bot) 3 0.663121D+00 -0.178408 -0.410798 Vib (Bot) 4 0.662808D+00 -0.178612 -0.411270 Vib (Bot) 5 0.508242D+00 -0.293930 -0.676798 Vib (Bot) 6 0.507730D+00 -0.294367 -0.677806 Vib (Bot) 7 0.374866D+00 -0.426124 -0.981186 Vib (Bot) 8 0.374610D+00 -0.426421 -0.981871 Vib (Bot) 9 0.374480D+00 -0.426571 -0.982217 Vib (V=0) 0.931552D+01 0.969207 2.231682 Vib (V=0) 1 0.170949D+01 0.232867 0.536197 Vib (V=0) 2 0.133196D+01 0.124492 0.286653 Vib (V=0) 3 0.133050D+01 0.124015 0.285554 Vib (V=0) 4 0.133025D+01 0.123933 0.285367 Vib (V=0) 5 0.121296D+01 0.083846 0.193062 Vib (V=0) 6 0.121259D+01 0.083715 0.192761 Vib (V=0) 7 0.112492D+01 0.051122 0.117712 Vib (V=0) 8 0.112477D+01 0.051062 0.117575 Vib (V=0) 9 0.112469D+01 0.051032 0.117506 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874900D+05 4.941958 11.379280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062354 0.000008548 -0.000011145 2 1 0.000008246 -0.000011226 0.000011629 3 1 -0.000000693 -0.000009017 -0.000012031 4 1 -0.000005524 0.000018358 0.000000698 5 6 -0.000016206 0.000026831 0.000059192 6 1 0.000013839 -0.000008563 0.000011990 7 1 -0.000019040 -0.000011133 -0.000005596 8 1 0.000011378 0.000019267 -0.000008538 9 6 -0.000012650 -0.000062341 0.000003168 10 1 0.000003738 -0.000002476 -0.000020612 11 1 -0.000020632 0.000003678 0.000004602 12 1 0.000013130 -0.000001248 0.000014663 13 6 -0.000036309 0.000033676 -0.000045953 14 1 0.000007732 0.000022276 0.000004719 15 1 -0.000018455 -0.000009849 0.000011266 16 1 0.000008789 -0.000013658 -0.000017609 17 7 0.000000304 -0.000003122 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062354 RMS 0.000021068 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 0.00337 0.01069 Eigenvalues --- 0.01071 0.01711 0.01713 0.01714 0.05293 Eigenvalues --- 0.06371 0.06372 0.06372 0.06856 0.06857 Eigenvalues --- 0.06859 0.07899 0.07899 0.10818 0.10818 Eigenvalues --- 0.10819 0.11207 0.11207 0.11207 0.13243 Eigenvalues --- 0.13243 0.19570 0.19572 0.19573 0.23921 Eigenvalues --- 0.42127 0.42130 0.42131 0.61843 0.67035 Eigenvalues --- 0.67042 0.67049 0.77893 0.77894 0.77895 Eigenvalues --- 0.90599 0.90602 0.90605 0.94086 0.94087 Angle between quadratic step and forces= 55.35 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000001 0.000001 0.000001 0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.76148 0.00006 0.00000 0.00026 0.00027 -2.76121 Y1 -0.47966 0.00001 0.00000 0.00003 0.00002 -0.47963 Z1 0.53089 -0.00001 0.00000 0.00000 0.00000 0.53089 X2 -3.89087 0.00001 0.00000 0.00021 0.00021 -3.89066 Y2 0.45116 -0.00001 0.00000 0.00007 0.00006 0.45122 Z2 -0.91904 0.00001 0.00000 0.00013 0.00014 -0.91890 X3 -3.22631 0.00000 0.00000 0.00022 0.00022 -3.22608 Y3 0.28432 -0.00001 0.00000 -0.00013 -0.00014 0.28418 Z3 2.38682 -0.00001 0.00000 0.00001 0.00002 2.38684 X4 -3.10398 -0.00001 0.00000 0.00004 0.00005 -3.10394 Y4 -2.51087 0.00002 0.00000 0.00011 0.00011 -2.51076 Z4 0.49724 0.00000 0.00000 -0.00009 -0.00009 0.49715 X5 0.67124 -0.00002 0.00000 -0.00007 -0.00007 0.67117 Y5 -1.04960 0.00003 0.00000 0.00010 0.00011 -1.04949 Z5 -2.56617 0.00006 0.00000 0.00020 0.00019 -2.56598 X6 -0.48507 0.00001 0.00000 -0.00003 -0.00004 -0.48511 Y6 -0.11503 -0.00001 0.00000 0.00005 0.00005 -0.11497 Z6 -3.99227 0.00001 0.00000 0.00021 0.00021 -3.99206 X7 2.66733 -0.00002 0.00000 -0.00014 -0.00014 2.66718 Y7 -0.69347 -0.00001 0.00000 -0.00001 0.00000 -0.69347 Z7 -2.93096 -0.00001 0.00000 -0.00004 -0.00004 -2.93100 X8 0.30227 0.00001 0.00000 0.00006 0.00007 0.30234 Y8 -3.07643 0.00002 0.00000 0.00013 0.00013 -3.07630 Z8 -2.57496 -0.00001 0.00000 -0.00001 -0.00001 -2.57497 X9 0.50227 -0.00001 0.00000 -0.00008 -0.00008 0.50219 Y9 2.80780 -0.00006 0.00000 -0.00024 -0.00024 2.80755 Z9 0.03998 0.00000 0.00000 -0.00001 -0.00001 0.03997 X10 0.01188 0.00000 0.00000 -0.00040 -0.00040 0.01148 Y10 3.54659 0.00000 0.00000 -0.00009 -0.00009 3.54650 Z10 1.89955 -0.00002 0.00000 -0.00022 -0.00022 1.89933 X11 2.49974 -0.00002 0.00000 -0.00009 -0.00009 2.49965 Y11 3.13347 0.00000 0.00000 -0.00007 -0.00006 3.13341 Z11 -0.34510 0.00000 0.00000 0.00035 0.00035 -0.34475 X12 -0.65255 0.00001 0.00000 0.00025 0.00025 -0.65230 Y12 3.71250 0.00000 0.00000 -0.00019 -0.00019 3.71231 Z12 -1.40645 0.00001 0.00000 -0.00017 -0.00017 -1.40662 X13 1.58798 -0.00004 0.00000 -0.00012 -0.00011 1.58787 Y13 -1.27855 0.00003 0.00000 0.00012 0.00013 -1.27842 Z13 1.99529 -0.00005 0.00000 -0.00017 -0.00017 1.99512 X14 1.21174 0.00001 0.00000 -0.00020 -0.00019 1.21156 Y14 -3.30357 0.00002 0.00000 0.00019 0.00019 -3.30338 Z14 1.95061 0.00000 0.00000 0.00010 0.00010 1.95070 X15 3.57694 -0.00002 0.00000 -0.00011 -0.00010 3.57684 Y15 -0.92071 -0.00001 0.00000 -0.00021 -0.00020 -0.92091 Z15 1.59498 0.00001 0.00000 -0.00011 -0.00011 1.59486 X16 1.08900 0.00001 0.00000 0.00012 0.00013 1.08913 Y16 -0.50800 -0.00001 0.00000 0.00016 0.00016 -0.50784 Z16 3.83962 -0.00002 0.00000 -0.00019 -0.00019 3.83943 X17 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 Y17 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.685326D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|IM91 5|17-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity int=ultrafine||N(CH3)4_opt_IM_freq2||1,1|C,-1.461313,-0.253823,0.2 80934|H,-2.05896,0.238743,-0.486337|H,-1.707289,0.150457,1.263052|H,-1 .642558,-1.328693,0.263128|C,0.355207,-0.555424,-1.357959|H,-0.256688, -0.060869,-2.112619|H,1.41149,-0.366969,-1.550998|H,0.159954,-1.627977 ,-1.36261|C,0.26579,1.485822,0.021158|H,0.006288,1.876773,1.005197|H,1 .322807,1.658163,-0.18262|H,-0.345312,1.96457,-0.744263|C,0.840321,-0. 676578,1.055864|H,0.641226,-1.748174,1.032216|H,1.892833,-0.487217,0.8 44025|H,0.576276,-0.26882,2.031841|N,-0.000014,0.000005,0.||Version=EM 64W-G09RevD.01|State=1-A|HF=-214.1812724|RMSD=4.595e-009|RMSF=2.107e-0 05|ZeroPoint=0.1640739|Thermal=0.1707266|Dipole=-0.0000028,0.0000073,0 .0000103|DipoleDeriv=0.4085031,0.058681,-0.0649393,0.058701,0.0808764, 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 3 minutes 58.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:57:25 2018.