Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Mini Project/Part 2 - Influences of fuctional groups/N(CH3)(CH2CN)/N(CH3)(CH2CN) MO & NBO/Gau-2370.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Mini Project/Part 2 - Influences of fuctional groups/N(CH3)(CH2CN)/N(CH3)(CH2CN) MO & NBO/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2394. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %chk=TC_N(CH3)3(CH2CN)_MO_NBO.chk ---------------------------------------------------------------------- # opt=tight rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- N(CH3)3(CH2CN) + MO ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.09186 1.51235 -0.01037 H -4.42242 2.55059 0.00666 H -4.45987 1.01416 -0.90689 H -4.44262 0.99273 0.88185 C -2.06897 0.05705 -0.02212 H -0.97622 0.08957 0.00359 H -2.42759 -0.42356 0.89233 C -2.05607 2.1758 1.22245 H -0.96591 2.16259 1.20512 H -2.41522 3.20459 1.23012 H -2.42735 1.64571 2.1 C -2.0711 2.22685 -1.24773 H -0.98073 2.21695 -1.23786 H -2.44534 1.72623 -2.14031 H -2.43665 3.25273 -1.20952 N -2.57807 1.49599 -0.02267 C -2.52781 -0.67897 -1.19644 N -2.90343 -1.24455 -2.13651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 estimate D2E/DX2 ! ! R2 R(1,3) 1.0897 estimate D2E/DX2 ! ! R3 R(1,4) 1.0905 estimate D2E/DX2 ! ! R4 R(1,16) 1.5139 estimate D2E/DX2 ! ! R5 R(5,6) 1.0935 estimate D2E/DX2 ! ! R6 R(5,7) 1.0935 estimate D2E/DX2 ! ! R7 R(5,16) 1.5263 estimate D2E/DX2 ! ! R8 R(5,17) 1.4599 estimate D2E/DX2 ! ! R9 R(8,9) 1.0904 estimate D2E/DX2 ! ! R10 R(8,10) 1.0897 estimate D2E/DX2 ! ! R11 R(8,11) 1.0904 estimate D2E/DX2 ! ! R12 R(8,16) 1.5116 estimate D2E/DX2 ! ! R13 R(12,13) 1.0905 estimate D2E/DX2 ! ! R14 R(12,14) 1.0897 estimate D2E/DX2 ! ! R15 R(12,15) 1.0897 estimate D2E/DX2 ! ! R16 R(12,16) 1.5139 estimate D2E/DX2 ! ! R17 R(17,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2429 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0988 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.2851 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2842 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.0303 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.8529 estimate D2E/DX2 ! ! A7 A(6,5,7) 108.7307 estimate D2E/DX2 ! ! A8 A(6,5,16) 107.7748 estimate D2E/DX2 ! ! A9 A(6,5,17) 110.3638 estimate D2E/DX2 ! ! A10 A(7,5,16) 107.773 estimate D2E/DX2 ! ! A11 A(7,5,17) 110.3656 estimate D2E/DX2 ! ! A12 A(16,5,17) 111.7258 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.9417 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.3244 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.0705 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.9423 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.4558 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.0692 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.2832 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0992 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.8533 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.2437 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.0282 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.2866 estimate D2E/DX2 ! ! A25 A(1,16,5) 110.1024 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4961 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.6458 estimate D2E/DX2 ! ! A28 A(5,16,8) 107.9685 estimate D2E/DX2 ! ! A29 A(5,16,12) 110.1032 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.4988 estimate D2E/DX2 ! ! A31 L(5,17,18,3,-1) 178.9963 estimate D2E/DX2 ! ! A32 L(5,17,18,3,-2) 179.4328 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.0185 estimate D2E/DX2 ! ! D2 D(2,1,16,8) 60.4594 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -59.697 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -61.0186 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -179.5777 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.2658 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.3316 estimate D2E/DX2 ! ! D8 D(4,1,16,8) -59.2275 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -179.3839 estimate D2E/DX2 ! ! D10 D(6,5,16,1) -178.0883 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -58.5956 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 60.9008 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -60.9024 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 58.5902 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 178.0867 estimate D2E/DX2 ! ! D16 D(17,5,16,1) 60.5051 estimate D2E/DX2 ! ! D17 D(17,5,16,8) 179.9978 estimate D2E/DX2 ! ! D18 D(17,5,16,12) -60.5057 estimate D2E/DX2 ! ! D19 D(9,8,16,1) -179.8431 estimate D2E/DX2 ! ! D20 D(9,8,16,5) 60.2813 estimate D2E/DX2 ! ! D21 D(9,8,16,12) -59.5968 estimate D2E/DX2 ! ! D22 D(10,8,16,1) -60.1199 estimate D2E/DX2 ! ! D23 D(10,8,16,5) -179.9955 estimate D2E/DX2 ! ! D24 D(10,8,16,12) 60.1264 estimate D2E/DX2 ! ! D25 D(11,8,16,1) 59.6033 estimate D2E/DX2 ! ! D26 D(11,8,16,5) -60.2723 estimate D2E/DX2 ! ! D27 D(11,8,16,12) 179.8495 estimate D2E/DX2 ! ! D28 D(13,12,16,1) 179.3729 estimate D2E/DX2 ! ! D29 D(13,12,16,5) -59.3432 estimate D2E/DX2 ! ! D30 D(13,12,16,8) 59.2181 estimate D2E/DX2 ! ! D31 D(14,12,16,1) -60.2791 estimate D2E/DX2 ! ! D32 D(14,12,16,5) 61.0049 estimate D2E/DX2 ! ! D33 D(14,12,16,8) 179.5661 estimate D2E/DX2 ! ! D34 D(15,12,16,1) 59.6844 estimate D2E/DX2 ! ! D35 D(15,12,16,5) -179.0316 estimate D2E/DX2 ! ! D36 D(15,12,16,8) -60.4704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091857 1.512351 -0.010366 2 1 0 -4.422424 2.550589 0.006662 3 1 0 -4.459868 1.014159 -0.906888 4 1 0 -4.442624 0.992726 0.881854 5 6 0 -2.068968 0.057047 -0.022123 6 1 0 -0.976218 0.089567 0.003588 7 1 0 -2.427588 -0.423556 0.892327 8 6 0 -2.056067 2.175795 1.222446 9 1 0 -0.965909 2.162590 1.205125 10 1 0 -2.415218 3.204590 1.230121 11 1 0 -2.427348 1.645714 2.099997 12 6 0 -2.071097 2.226847 -1.247726 13 1 0 -0.980732 2.216954 -1.237857 14 1 0 -2.445338 1.726226 -2.140306 15 1 0 -2.436652 3.252732 -1.209522 16 7 0 -2.578070 1.495988 -0.022672 17 6 0 -2.527813 -0.678969 -1.196444 18 7 0 -2.903435 -1.244549 -2.136508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089727 0.000000 3 H 1.089669 1.787902 0.000000 4 H 1.090460 1.786983 1.788954 0.000000 5 C 2.492012 3.428897 2.723100 2.706827 0.000000 6 H 3.425159 4.234735 3.717480 3.688227 1.093536 7 H 2.707837 3.689080 3.071541 2.462993 1.093530 8 C 2.470713 2.686679 3.414926 2.685388 2.457277 9 H 3.416399 3.678906 4.241137 3.682476 2.675105 10 H 2.685814 2.439968 3.680406 3.020597 3.405147 11 H 2.691098 3.030046 3.683932 2.443686 2.675013 12 C 2.474881 2.684592 2.700557 3.417939 2.492015 13 H 3.417938 3.674968 3.696031 4.239883 2.706930 14 H 2.700632 3.032807 2.467123 3.696029 2.722960 15 H 2.684512 2.432159 3.032524 3.674970 3.428922 16 N 1.513925 2.124779 2.134282 2.132604 1.526347 17 C 2.941920 3.932818 2.585220 3.283350 1.459893 18 N 3.678767 4.615580 3.006030 4.060174 2.619372 6 7 8 9 10 6 H 0.000000 7 H 1.777535 0.000000 8 C 2.646515 2.646438 0.000000 9 H 2.396085 2.987056 1.090375 0.000000 10 H 3.643964 3.643858 1.089709 1.785185 0.000000 11 H 2.987023 2.395902 1.090382 1.789905 1.785196 12 C 2.707862 3.425136 2.470745 2.691105 2.685912 13 H 2.463125 3.688276 2.685355 2.443632 3.020611 14 H 3.071359 3.717358 3.414930 3.683888 3.680522 15 H 3.689189 4.234731 2.686839 3.030183 2.440212 16 N 2.131816 2.131788 1.511603 2.133286 2.124931 17 C 2.106696 2.106714 3.771372 4.035038 4.580712 18 N 3.173962 3.174004 4.868198 5.150642 5.600659 11 12 13 14 15 11 H 0.000000 12 C 3.416413 0.000000 13 H 3.682430 1.090455 0.000000 14 H 4.241106 1.089668 1.788938 0.000000 15 H 3.679063 1.089738 1.786992 1.787920 0.000000 16 N 2.133274 1.513913 2.132594 2.134245 2.124797 17 C 4.034943 2.941936 3.283527 2.585081 3.932780 18 N 5.150559 3.678765 4.060341 3.005890 4.615488 16 17 18 16 N 0.000000 17 C 2.471984 0.000000 18 N 3.476306 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766480 1.7563624 1.7396433 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9044829650 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.393759744 A.U. after 15 cycles NFock= 15 Conv=0.58D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83534 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07107 -0.06116 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44266 0.47139 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64206 0.66895 Alpha virt. eigenvalues -- 0.68196 0.68248 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77621 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02748 1.09793 Alpha virt. eigenvalues -- 1.24654 1.25282 1.26098 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30692 1.34490 1.37103 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61378 1.63368 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82005 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86019 1.86806 1.89076 1.89090 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92029 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10268 2.11241 2.16831 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47905 2.49434 2.53355 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71234 2.73174 2.76835 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97322 4.09732 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.73728 2 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03729 3 2PX 0.00026 0.00000 -0.00008 -0.00007 0.00073 4 2PY 0.00000 0.00000 0.00014 -0.00005 0.00004 5 2PZ 0.00000 0.00000 -0.00004 -0.00012 -0.00005 6 3S -0.00024 0.00011 0.00171 0.00150 -0.01266 7 3PX -0.00008 0.00003 0.00078 0.00075 -0.00131 8 3PY -0.00001 -0.00004 -0.00129 0.00058 -0.00044 9 3PZ 0.00001 -0.00001 0.00014 0.00126 0.00076 10 4XX 0.00028 -0.00001 -0.00006 -0.00004 -0.00662 11 4YY 0.00001 -0.00001 -0.00009 -0.00013 -0.00647 12 4ZZ 0.00001 -0.00001 -0.00018 -0.00010 -0.00648 13 4XY 0.00000 0.00000 -0.00009 0.00004 -0.00003 14 4XZ 0.00000 0.00000 -0.00002 0.00009 0.00006 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00002 16 2 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00005 17 2S -0.00003 0.00001 0.00063 -0.00039 0.00215 18 3PX -0.00005 0.00000 0.00000 -0.00004 0.00003 19 3PY 0.00001 0.00000 -0.00003 -0.00003 0.00014 20 3PZ 0.00000 0.00000 -0.00001 -0.00008 -0.00005 21 3 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00004 22 2S -0.00001 -0.00004 -0.00035 0.00077 0.00220 23 3PX -0.00005 0.00000 -0.00006 0.00000 0.00004 24 3PY -0.00001 -0.00001 0.00010 0.00002 -0.00002 25 3PZ -0.00001 -0.00001 -0.00001 0.00003 -0.00014 26 4 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 27 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00144 28 3PX -0.00005 0.00000 -0.00005 -0.00005 0.00000 29 3PY -0.00001 0.00000 0.00007 -0.00005 -0.00007 30 3PZ 0.00001 0.00000 0.00001 -0.00006 0.00013 31 5 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 32 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00003 33 2PX -0.00008 -0.00008 -0.00045 -0.00003 0.00017 34 2PY 0.00024 -0.00012 0.00048 -0.00009 0.00006 35 2PZ 0.00000 -0.00021 -0.00045 -0.00010 -0.00010 36 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00013 37 3PX -0.00011 0.00011 0.00200 0.00090 -0.00161 38 3PY -0.00002 0.00013 0.00032 0.00198 -0.00053 39 3PZ -0.00019 0.00026 0.00346 0.00262 0.00091 40 4XX 0.00002 0.00011 -0.00853 -0.00007 0.00005 41 4YY 0.00024 0.00019 -0.00875 0.00003 -0.00005 42 4ZZ 0.00000 0.00037 -0.00858 -0.00008 -0.00002 43 4XY -0.00010 0.00009 0.00007 -0.00001 -0.00007 44 4XZ 0.00001 0.00014 -0.00005 -0.00003 -0.00001 45 4YZ 0.00001 0.00023 -0.00006 0.00004 0.00005 46 6 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00019 47 2S -0.00003 0.00008 0.00255 -0.00040 0.00084 48 3PX 0.00003 0.00000 0.00015 0.00000 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0.75510 34 2PY 0.59642 35 2PZ 0.73722 36 3S 0.55954 37 3PX 0.32051 38 3PY 0.13871 39 3PZ 0.28321 40 4XX -0.00584 41 4YY -0.00117 42 4ZZ -0.00558 43 4XY 0.00748 44 4XZ 0.00535 45 4YZ 0.01073 46 6 H 1S 0.51998 47 2S 0.24857 48 3PX 0.00844 49 3PY 0.00143 50 3PZ 0.00207 51 7 H 1S 0.51998 52 2S 0.24857 53 3PX 0.00264 54 3PY 0.00296 55 3PZ 0.00633 56 8 C 1S 1.99212 57 2S 0.69527 58 2PX 0.74250 59 2PY 0.72526 60 2PZ 0.62285 61 3S 0.61000 62 3PX 0.32176 63 3PY 0.30145 64 3PZ 0.18387 65 4XX -0.00681 66 4YY -0.00799 67 4ZZ -0.00566 68 4XY 0.00423 69 4XZ 0.00600 70 4YZ 0.00952 71 9 H 1S 0.52538 72 2S 0.27735 73 3PX 0.00817 74 3PY 0.00212 75 3PZ 0.00164 76 10 H 1S 0.52431 77 2S 0.27392 78 3PX 0.00264 79 3PY 0.00764 80 3PZ 0.00166 81 11 H 1S 0.52538 82 2S 0.27736 83 3PX 0.00268 84 3PY 0.00310 85 3PZ 0.00615 86 12 C 1S 1.99208 87 2S 0.69456 88 2PX 0.74271 89 2PY 0.71659 90 2PZ 0.63114 91 3S 0.61497 92 3PX 0.32260 93 3PY 0.29764 94 3PZ 0.19702 95 4XX -0.00691 96 4YY -0.00797 97 4ZZ -0.00598 98 4XY 0.00433 99 4XZ 0.00575 100 4YZ 0.00970 101 13 H 1S 0.52549 102 2S 0.27896 103 3PX 0.00815 104 3PY 0.00205 105 3PZ 0.00167 106 14 H 1S 0.52215 107 2S 0.26126 108 3PX 0.00267 109 3PY 0.00314 110 3PZ 0.00632 111 15 H 1S 0.52488 112 2S 0.27569 113 3PX 0.00266 114 3PY 0.00759 115 3PZ 0.00166 116 16 N 1S 1.99180 117 2S 0.78079 118 2PX 0.82885 119 2PY 0.80467 120 2PZ 0.83026 121 3S 0.89660 122 3PX 0.42177 123 3PY 0.41288 124 3PZ 0.42255 125 4XX -0.00251 126 4YY -0.00238 127 4ZZ -0.00304 128 4XY 0.00937 129 4XZ 0.00968 130 4YZ 0.00986 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.62949 134 2PY 0.66691 135 2PZ 0.73451 136 3S 0.33043 137 3PX 0.29188 138 3PY 0.24886 139 3PZ 0.03879 140 4XX -0.02174 141 4YY -0.01441 142 4ZZ 0.00280 143 4XY 0.00409 144 4XZ 0.00876 145 4YZ 0.00949 146 18 N 1S 1.99293 147 2S 0.85930 148 2PX 0.67978 149 2PY 0.70142 150 2PZ 0.84674 151 3S 1.18707 152 3PX 0.37977 153 3PY 0.36940 154 3PZ 0.40084 155 4XX -0.01914 156 4YY -0.01664 157 4ZZ -0.01267 158 4XY 0.00477 159 4XZ 0.01006 160 4YZ 0.01086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953252 0.389954 0.387881 0.388589 -0.042353 0.003579 2 H 0.389954 0.490776 -0.020525 -0.022773 0.003877 -0.000144 3 H 0.387881 -0.020525 0.469169 -0.021642 -0.006124 0.000103 4 H 0.388589 -0.022773 -0.021642 0.497746 -0.001304 0.000016 5 C -0.042353 0.003877 -0.006124 -0.001304 5.056394 0.386247 6 H 0.003579 -0.000144 0.000103 0.000016 0.386247 0.471662 7 H -0.002919 -0.000047 -0.000257 0.003120 0.386245 -0.020932 8 C -0.043516 -0.002943 0.003515 -0.002728 -0.045876 -0.002246 9 H 0.003738 0.000032 -0.000174 0.000011 -0.003097 0.003453 10 H -0.003012 0.002967 -0.000007 -0.000379 0.003615 -0.000018 11 H -0.002932 -0.000404 0.000025 0.003107 -0.003098 -0.000470 12 C -0.044242 -0.003287 -0.002681 0.003663 -0.042355 -0.002918 13 H 0.003663 0.000030 0.000029 -0.000188 -0.001305 0.003119 14 H -0.002682 -0.000363 0.002660 0.000029 -0.006126 -0.000257 15 H -0.003286 0.003275 -0.000364 0.000030 0.003877 -0.000047 16 N 0.229817 -0.028145 -0.027982 -0.029743 0.221229 -0.031023 17 C -0.005724 0.000176 0.009683 -0.001203 0.258829 -0.029262 18 N -0.001582 0.000025 0.002226 -0.000019 -0.080164 -0.000375 7 8 9 10 11 12 1 C -0.002919 -0.043516 0.003738 -0.003012 -0.002932 -0.044242 2 H -0.000047 -0.002943 0.000032 0.002967 -0.000404 -0.003287 3 H -0.000257 0.003515 -0.000174 -0.000007 0.000025 -0.002681 4 H 0.003120 -0.002728 0.000011 -0.000379 0.003107 0.003663 5 C 0.386245 -0.045876 -0.003097 0.003615 -0.003098 -0.042355 6 H -0.020932 -0.002246 0.003453 -0.000018 -0.000470 -0.002918 7 H 0.471666 -0.002246 -0.000470 -0.000018 0.003455 0.003579 8 C -0.002246 4.926313 0.389359 0.391930 0.389359 -0.043511 9 H -0.000470 0.389359 0.495949 -0.022246 -0.023093 -0.002932 10 H -0.000018 0.391930 -0.022246 0.488277 -0.022246 -0.003011 11 H 0.003455 0.389359 -0.023093 -0.022246 0.495954 0.003738 12 C 0.003579 -0.043511 -0.002932 -0.003011 0.003738 4.953246 13 H 0.000015 -0.002728 0.003107 -0.000379 0.000011 0.388589 14 H 0.000103 0.003515 0.000025 -0.000007 -0.000174 0.387881 15 H -0.000144 -0.002942 -0.000404 0.002966 0.000032 0.389954 16 N -0.031023 0.234966 -0.028728 -0.028045 -0.028729 0.229817 17 C -0.029258 0.004181 0.000126 -0.000216 0.000126 -0.005724 18 N -0.000374 -0.000043 0.000001 0.000000 0.000001 -0.001583 13 14 15 16 17 18 1 C 0.003663 -0.002682 -0.003286 0.229817 -0.005724 -0.001582 2 H 0.000030 -0.000363 0.003275 -0.028145 0.000176 0.000025 3 H 0.000029 0.002660 -0.000364 -0.027982 0.009683 0.002226 4 H -0.000188 0.000029 0.000030 -0.029743 -0.001203 -0.000019 5 C -0.001305 -0.006126 0.003877 0.221229 0.258829 -0.080164 6 H 0.003119 -0.000257 -0.000047 -0.031023 -0.029262 -0.000375 7 H 0.000015 0.000103 -0.000144 -0.031023 -0.029258 -0.000374 8 C -0.002728 0.003515 -0.002942 0.234966 0.004181 -0.000043 9 H 0.003107 0.000025 -0.000404 -0.028728 0.000126 0.000001 10 H -0.000379 -0.000007 0.002966 -0.028045 -0.000216 0.000000 11 H 0.000011 -0.000174 0.000032 -0.028729 0.000126 0.000001 12 C 0.388589 0.387881 0.389954 0.229817 -0.005724 -0.001583 13 H 0.497748 -0.021643 -0.022773 -0.029742 -0.001203 -0.000019 14 H -0.021643 0.469172 -0.020524 -0.027985 0.009687 0.002227 15 H -0.022773 -0.020524 0.490774 -0.028145 0.000176 0.000025 16 N -0.029742 -0.027985 -0.028145 6.853258 -0.037540 -0.001096 17 C -0.001203 0.009687 0.000176 -0.037540 4.680688 0.792333 18 N -0.000019 0.002227 0.000025 -0.001096 0.792333 6.682892 Mulliken charges: 1 1 C -0.208226 2 H 0.187519 3 H 0.204466 4 H 0.183670 5 C -0.088509 6 H 0.219512 7 H 0.219505 8 C -0.194361 9 H 0.185341 10 H 0.189826 11 H 0.185338 12 C -0.208221 13 H 0.183668 14 H 0.204463 15 H 0.187521 16 N -0.411161 17 C 0.354123 18 N -0.394475 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367429 5 C 0.350508 8 C 0.366145 12 C 0.367431 16 N -0.411161 17 C 0.354123 18 N -0.394475 Electronic spatial extent (au): = 2320.6269 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5873 Y= 8.6387 Z= 2.0299 Tot= 14.5950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7140 YY= -24.9691 ZZ= -40.0766 XY= -23.0769 XZ= -6.2716 YZ= -3.4029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.2059 YY= -1.0492 ZZ= -16.1567 XY= -23.0769 XZ= -6.2716 YZ= -3.4029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 204.4658 YYY= -65.1417 ZZZ= 65.2128 XYY= 67.2393 XXY= 33.9542 XXZ= 36.4839 XZZ= 108.1818 YZZ= -19.1828 YYZ= 20.9854 XYZ= 10.4141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1435.9895 YYYY= -562.2950 ZZZZ= -400.5321 XXXY= 40.1007 XXXZ= -203.0373 YYYX= 157.9117 YYYZ= -59.2533 ZZZX= -185.4694 ZZZY= -72.7606 XXYY= -311.7056 XXZZ= -387.4401 YYZZ= -165.1739 XXYZ= -49.5187 YYXZ= -60.0554 ZZXY= 49.1147 N-N= 3.159044829650D+02 E-N=-1.330067955579D+03 KE= 3.033943313349D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668347 21.960815 2 O -14.515146 21.963301 3 O -10.471391 15.887314 4 O -10.429869 15.884225 5 O -10.424564 15.884848 6 O -10.424554 15.882896 7 O -10.403068 15.874280 8 O -1.214694 1.767799 9 O -1.078755 2.253434 10 O -0.972396 1.571608 11 O -0.940045 1.425664 12 O -0.937386 1.421664 13 O -0.835336 1.536421 14 O -0.744016 1.384190 15 O -0.723673 1.201495 16 O -0.717816 1.173992 17 O -0.669171 1.321374 18 O -0.652236 1.056774 19 O -0.617214 1.177022 20 O -0.608550 1.205927 21 O -0.600368 1.270098 22 O -0.593333 1.182086 23 O -0.591765 1.246101 24 O -0.591128 1.178315 25 O -0.525539 2.046972 26 O -0.508917 1.479362 27 O -0.500470 1.459190 28 V -0.181821 1.690706 29 V -0.141171 1.515210 30 V -0.123807 1.241622 31 V -0.082987 1.576836 32 V -0.078086 1.435786 33 V -0.071075 1.592680 34 V -0.061157 1.451566 35 V -0.041490 1.283482 36 V -0.036922 1.206011 37 V -0.035579 1.382350 38 V -0.020977 0.989755 39 V -0.020227 1.150754 40 V -0.016723 1.456953 41 V 0.004118 1.340160 42 V 0.012926 1.885405 43 V 0.023803 1.118500 44 V 0.033565 1.132132 45 V 0.038972 1.695158 46 V 0.171892 1.422226 47 V 0.278943 1.736720 48 V 0.279580 1.763244 49 V 0.288434 1.831246 50 V 0.293885 1.791336 51 V 0.349914 2.150555 52 V 0.360615 2.219644 53 V 0.393674 2.048281 54 V 0.418947 1.876438 55 V 0.442656 1.889624 56 V 0.471392 2.234057 57 V 0.490411 2.239912 58 V 0.519988 1.883204 59 V 0.526424 2.607481 60 V 0.547531 2.502472 61 V 0.578543 2.330425 62 V 0.588190 2.403432 63 V 0.609404 2.541791 64 V 0.619224 2.195410 65 V 0.636515 2.376513 66 V 0.642065 2.202649 67 V 0.668954 2.491166 68 V 0.681957 2.117252 69 V 0.682476 2.232067 70 V 0.695439 2.260374 71 V 0.714819 2.540985 72 V 0.726550 2.381207 73 V 0.732811 2.464331 74 V 0.745155 2.345323 75 V 0.776213 2.508601 76 V 0.778252 2.644695 77 V 0.801484 2.417194 78 V 0.818587 3.491248 79 V 0.823865 2.292925 80 V 0.997690 2.417603 81 V 1.027475 2.361964 82 V 1.097933 2.726252 83 V 1.246540 2.456810 84 V 1.252818 2.640188 85 V 1.260979 2.517503 86 V 1.263148 2.563705 87 V 1.290616 2.562839 88 V 1.306918 2.577454 89 V 1.344901 2.648036 90 V 1.371031 2.654087 91 V 1.451715 2.820395 92 V 1.523599 2.940748 93 V 1.550289 3.162041 94 V 1.600060 3.231493 95 V 1.609356 3.164603 96 V 1.613784 3.154729 97 V 1.633679 2.951232 98 V 1.657535 3.337039 99 V 1.667028 3.288520 100 V 1.686955 3.372859 101 V 1.689591 3.090578 102 V 1.764045 3.075178 103 V 1.771875 3.178180 104 V 1.815524 2.887089 105 V 1.820049 3.056429 106 V 1.826506 2.875418 107 V 1.838240 3.141192 108 V 1.860193 3.205378 109 V 1.868059 3.299512 110 V 1.890761 3.234314 111 V 1.890896 3.400144 112 V 1.905180 3.356987 113 V 1.908767 3.390277 114 V 1.920292 3.184962 115 V 1.946581 3.321946 116 V 1.971692 3.582573 117 V 2.075321 3.269898 118 V 2.102684 3.508230 119 V 2.112414 3.502462 120 V 2.168309 3.522501 121 V 2.204125 3.374116 122 V 2.213503 3.366004 123 V 2.314507 3.574169 124 V 2.387696 3.698804 125 V 2.407943 3.723015 126 V 2.432891 3.733651 127 V 2.436523 3.608461 128 V 2.455371 3.595660 129 V 2.465560 3.665238 130 V 2.479052 3.830030 131 V 2.494345 3.929340 132 V 2.533546 3.915112 133 V 2.616156 4.493531 134 V 2.655564 3.792806 135 V 2.670425 3.904562 136 V 2.674515 3.899444 137 V 2.711563 4.080417 138 V 2.712339 4.107237 139 V 2.731736 4.215250 140 V 2.768353 4.285504 141 V 2.800231 4.289752 142 V 2.944048 5.217699 143 V 2.998144 5.257835 144 V 3.031268 4.966983 145 V 3.033513 4.946359 146 V 3.150063 5.538967 147 V 3.194210 5.054464 148 V 3.202232 5.058152 149 V 3.219739 5.088167 150 V 3.223459 5.112183 151 V 3.232695 5.216170 152 V 3.298952 5.172238 153 V 3.310950 5.146335 154 V 3.904784 10.327458 155 V 3.973219 10.477830 156 V 4.097320 10.384689 157 V 4.306939 10.109460 158 V 4.322870 10.125473 159 V 4.335511 10.131163 160 V 4.544554 10.579302 Total kinetic energy from orbitals= 3.033943313349D+02 ******************************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)3(CH2CN) + MO Storage needed: 77950 in NPA, 103219 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30175 2 C 1 S Val( 2S) 1.11895 -0.48845 3 C 1 S Ryd( 3S) 0.00134 1.10039 4 C 1 S Ryd( 4S) 0.00001 4.12381 5 C 1 px Val( 2p) 0.76792 -0.27221 6 C 1 px Ryd( 3p) 0.00351 0.39311 7 C 1 py Val( 2p) 1.29280 -0.31300 8 C 1 py Ryd( 3p) 0.00301 0.52227 9 C 1 pz Val( 2p) 1.29475 -0.31202 10 C 1 pz Ryd( 3p) 0.00309 0.51700 11 C 1 dxy Ryd( 3d) 0.00034 1.97510 12 C 1 dxz Ryd( 3d) 0.00038 2.00446 13 C 1 dyz Ryd( 3d) 0.00070 2.17269 14 C 1 dx2y2 Ryd( 3d) 0.00136 2.14757 15 C 1 dz2 Ryd( 3d) 0.00093 2.16766 16 H 2 S Val( 1S) 0.72527 -0.09951 17 H 2 S Ryd( 2S) 0.00048 0.46686 18 H 2 px Ryd( 2p) 0.00012 2.15676 19 H 2 py Ryd( 2p) 0.00033 2.75888 20 H 2 pz Ryd( 2p) 0.00006 2.16414 21 H 3 S Val( 1S) 0.71681 -0.09015 22 H 3 S Ryd( 2S) 0.00062 0.50400 23 H 3 px Ryd( 2p) 0.00013 2.19064 24 H 3 py Ryd( 2p) 0.00012 2.30720 25 H 3 pz Ryd( 2p) 0.00026 2.61481 26 H 4 S Val( 1S) 0.72951 -0.10256 27 H 4 S Ryd( 2S) 0.00050 0.46721 28 H 4 px Ryd( 2p) 0.00013 2.16636 29 H 4 py Ryd( 2p) 0.00012 2.31036 30 H 4 pz Ryd( 2p) 0.00026 2.60073 31 C 5 S Cor( 1S) 1.99915 -10.34205 32 C 5 S Val( 2S) 1.05526 -0.47724 33 C 5 S Ryd( 3S) 0.00201 1.23118 34 C 5 S Ryd( 4S) 0.00004 4.18105 35 C 5 px Val( 2p) 1.24049 -0.34098 36 C 5 px Ryd( 3p) 0.00350 0.61642 37 C 5 py Val( 2p) 0.85087 -0.30576 38 C 5 py Ryd( 3p) 0.00294 0.47454 39 C 5 pz Val( 2p) 1.19593 -0.33527 40 C 5 pz Ryd( 3p) 0.00304 0.53008 41 C 5 dxy Ryd( 3d) 0.00073 1.89851 42 C 5 dxz Ryd( 3d) 0.00055 1.94715 43 C 5 dyz Ryd( 3d) 0.00088 2.11911 44 C 5 dx2y2 Ryd( 3d) 0.00120 2.16110 45 C 5 dz2 Ryd( 3d) 0.00100 2.12189 46 H 6 S Val( 1S) 0.68974 -0.10785 47 H 6 S Ryd( 2S) 0.00091 0.44778 48 H 6 px Ryd( 2p) 0.00040 2.79477 49 H 6 py Ryd( 2p) 0.00005 2.13105 50 H 6 pz Ryd( 2p) 0.00007 2.20485 51 H 7 S Val( 1S) 0.68974 -0.10785 52 H 7 S Ryd( 2S) 0.00091 0.44778 53 H 7 px Ryd( 2p) 0.00008 2.25429 54 H 7 py Ryd( 2p) 0.00015 2.26532 55 H 7 pz Ryd( 2p) 0.00028 2.61107 56 C 8 S Cor( 1S) 1.99946 -10.30720 57 C 8 S Val( 2S) 1.11684 -0.49284 58 C 8 S Ryd( 3S) 0.00127 1.11985 59 C 8 S Ryd( 4S) 0.00001 4.12125 60 C 8 px Val( 2p) 1.22827 -0.31228 61 C 8 px Ryd( 3p) 0.00311 0.49819 62 C 8 py Val( 2p) 1.18762 -0.31029 63 C 8 py Ryd( 3p) 0.00327 0.50036 64 C 8 pz Val( 2p) 0.93844 -0.28969 65 C 8 pz Ryd( 3p) 0.00329 0.42703 66 C 8 dxy Ryd( 3d) 0.00047 1.99654 67 C 8 dxz Ryd( 3d) 0.00058 1.96172 68 C 8 dyz Ryd( 3d) 0.00092 2.07711 69 C 8 dx2y2 Ryd( 3d) 0.00088 2.28173 70 C 8 dz2 Ryd( 3d) 0.00088 2.14373 71 H 9 S Val( 1S) 0.72824 -0.10601 72 H 9 S Ryd( 2S) 0.00051 0.46549 73 H 9 px Ryd( 2p) 0.00039 2.81896 74 H 9 py Ryd( 2p) 0.00006 2.14285 75 H 9 pz Ryd( 2p) 0.00005 2.10251 76 H 10 S Val( 1S) 0.72219 -0.10115 77 H 10 S Ryd( 2S) 0.00046 0.46225 78 H 10 px Ryd( 2p) 0.00008 2.21852 79 H 10 py Ryd( 2p) 0.00037 2.74854 80 H 10 pz Ryd( 2p) 0.00005 2.11151 81 H 11 S Val( 1S) 0.72824 -0.10601 82 H 11 S Ryd( 2S) 0.00051 0.46550 83 H 11 px Ryd( 2p) 0.00008 2.21832 84 H 11 py Ryd( 2p) 0.00010 2.28820 85 H 11 pz Ryd( 2p) 0.00033 2.55776 86 C 12 S Cor( 1S) 1.99946 -10.30175 87 C 12 S Val( 2S) 1.11894 -0.48845 88 C 12 S Ryd( 3S) 0.00134 1.10038 89 C 12 S Ryd( 4S) 0.00001 4.12382 90 C 12 px Val( 2p) 1.23035 -0.30740 91 C 12 px Ryd( 3p) 0.00314 0.50231 92 C 12 py Val( 2p) 1.16899 -0.30386 93 C 12 py Ryd( 3p) 0.00311 0.49390 94 C 12 pz Val( 2p) 0.95614 -0.28597 95 C 12 pz Ryd( 3p) 0.00336 0.43615 96 C 12 dxy Ryd( 3d) 0.00048 1.99360 97 C 12 dxz Ryd( 3d) 0.00056 1.96703 98 C 12 dyz Ryd( 3d) 0.00097 2.06796 99 C 12 dx2y2 Ryd( 3d) 0.00086 2.28122 100 C 12 dz2 Ryd( 3d) 0.00084 2.15768 101 H 13 S Val( 1S) 0.72951 -0.10255 102 H 13 S Ryd( 2S) 0.00050 0.46721 103 H 13 px Ryd( 2p) 0.00039 2.82228 104 H 13 py Ryd( 2p) 0.00006 2.14438 105 H 13 pz Ryd( 2p) 0.00006 2.11080 106 H 14 S Val( 1S) 0.71681 -0.09015 107 H 14 S Ryd( 2S) 0.00062 0.50402 108 H 14 px Ryd( 2p) 0.00008 2.23023 109 H 14 py Ryd( 2p) 0.00011 2.28497 110 H 14 pz Ryd( 2p) 0.00033 2.59746 111 H 15 S Val( 1S) 0.72527 -0.09952 112 H 15 S Ryd( 2S) 0.00048 0.46686 113 H 15 px Ryd( 2p) 0.00008 2.22065 114 H 15 py Ryd( 2p) 0.00037 2.74600 115 H 15 pz Ryd( 2p) 0.00005 2.11309 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25952 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53825 119 N 16 S Ryd( 4S) 0.00001 3.83140 120 N 16 px Val( 2p) 1.35160 -0.51526 121 N 16 px Ryd( 3p) 0.00042 0.81936 122 N 16 py Val( 2p) 1.31863 -0.51304 123 N 16 py Ryd( 3p) 0.00025 0.75290 124 N 16 pz Val( 2p) 1.35338 -0.51616 125 N 16 pz Ryd( 3p) 0.00049 0.81983 126 N 16 dxy Ryd( 3d) 0.00081 1.83665 127 N 16 dxz Ryd( 3d) 0.00086 1.84468 128 N 16 dyz Ryd( 3d) 0.00084 1.97388 129 N 16 dx2y2 Ryd( 3d) 0.00103 2.08026 130 N 16 dz2 Ryd( 3d) 0.00100 2.01287 131 C 17 S Cor( 1S) 1.99940 -10.27352 132 C 17 S Val( 2S) 0.83805 -0.32312 133 C 17 S Ryd( 3S) 0.00738 0.93430 134 C 17 S Ryd( 4S) 0.00029 3.48945 135 C 17 px Val( 2p) 0.96014 -0.26076 136 C 17 px Ryd( 3p) 0.00387 0.49291 137 C 17 py Val( 2p) 0.98283 -0.24051 138 C 17 py Ryd( 3p) 0.00673 0.52223 139 C 17 pz Val( 2p) 0.97770 -0.17472 140 C 17 pz Ryd( 3p) 0.01285 0.55406 141 C 17 dxy Ryd( 3d) 0.00020 1.85690 142 C 17 dxz Ryd( 3d) 0.00046 2.19826 143 C 17 dyz Ryd( 3d) 0.00050 2.43695 144 C 17 dx2y2 Ryd( 3d) 0.00023 1.81649 145 C 17 dz2 Ryd( 3d) 0.00067 2.36257 146 N 18 S Cor( 1S) 1.99966 -14.24949 147 N 18 S Val( 2S) 1.59681 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73397 149 N 18 S Ryd( 4S) 0.00000 3.91902 150 N 18 px Val( 2p) 1.09382 -0.30822 151 N 18 px Ryd( 3p) 0.00054 0.65047 152 N 18 py Val( 2p) 1.12387 -0.31125 153 N 18 py Ryd( 3p) 0.00052 0.64719 154 N 18 pz Val( 2p) 1.35136 -0.32825 155 N 18 pz Ryd( 3p) 0.00164 0.64611 156 N 18 dxy Ryd( 3d) 0.00152 1.67375 157 N 18 dxz Ryd( 3d) 0.00310 1.81924 158 N 18 dyz Ryd( 3d) 0.00368 1.99472 159 N 18 dx2y2 Ryd( 3d) 0.00145 1.63329 160 N 18 dz2 Ryd( 3d) 0.00412 1.87032 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48855 1.99946 4.47442 0.01468 6.48855 H 2 0.27375 0.00000 0.72527 0.00098 0.72625 H 3 0.28206 0.00000 0.71681 0.00113 0.71794 H 4 0.26948 0.00000 0.72951 0.00101 0.73052 C 5 -0.35759 1.99915 4.34255 0.01589 6.35759 H 6 0.30883 0.00000 0.68974 0.00143 0.69117 H 7 0.30883 0.00000 0.68974 0.00143 0.69117 C 8 -0.48531 1.99946 4.47117 0.01468 6.48531 H 9 0.27075 0.00000 0.72824 0.00101 0.72925 H 10 0.27685 0.00000 0.72219 0.00096 0.72315 H 11 0.27075 0.00000 0.72824 0.00101 0.72925 C 12 -0.48855 1.99946 4.47442 0.01468 6.48855 H 13 0.26948 0.00000 0.72951 0.00101 0.73052 H 14 0.28206 0.00000 0.71681 0.00113 0.71794 H 15 0.27376 0.00000 0.72527 0.00098 0.72624 N 16 -0.28904 1.99950 5.28314 0.00641 7.28904 C 17 0.20869 1.99940 3.75873 0.03319 5.79131 N 18 -0.18625 1.99966 5.16585 0.02074 7.18625 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 6 1S( 0.69) H 7 1S( 0.69) C 8 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.72) H 11 1S( 0.73) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.72) H 15 1S( 0.73) N 16 [core]2S( 1.26)2p( 4.02) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) 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 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69130 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23954 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98975) BD ( 1) C 1 - H 2 ( 63.66%) 0.7979* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2443 -0.0224 0.8208 -0.0141 0.0141 -0.0007 -0.0069 -0.0001 0.0007 -0.0187 -0.0111 ( 36.34%) 0.6028* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0110 -0.0204 -0.0003 2. (1.98996) BD ( 1) C 1 - H 3 ( 64.14%) 0.8009* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2718 -0.0226 -0.3945 0.0089 -0.7072 0.0135 0.0040 0.0072 0.0158 -0.0039 0.0133 ( 35.86%) 0.5988* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0114 0.0099 0.0178 3. (1.99102) BD ( 1) C 1 - H 4 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2585 -0.0240 -0.4116 0.0076 0.7062 -0.0114 0.0037 -0.0067 -0.0165 -0.0045 0.0133 ( 36.52%) 0.6043* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 0.0100 -0.0174 4. (1.98447) BD ( 1) C 1 - N 16 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0394 0.0147 -0.0016 0.0069 0.0004 0.0013 0.0005 0.0000 -0.0355 0.0208 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8638 -0.0002 -0.0042 -0.0016 -0.0058 0.0003 -0.0005 0.0005 -0.0001 -0.0150 0.0089 5. (1.97039) BD ( 1) C 5 - H 6 ( 65.40%) 0.8087* C 5 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.8579 -0.0094 0.0400 -0.0233 0.0108 0.0098 0.0025 -0.0025 0.0010 0.0187 -0.0097 ( 34.60%) 0.5882* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 0.0019 -0.0012 6. (1.97039) BD ( 1) C 5 - H 7 ( 65.40%) 0.8087* C 5 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2961 0.0221 -0.3680 -0.0121 0.7174 -0.0095 0.0079 -0.0119 -0.0123 -0.0004 0.0102 ( 34.60%) 0.5882* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0059 0.0123 -0.0193 7. (1.97747) BD ( 1) C 5 - N 16 ( 35.48%) 0.5956* C 5 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 0.3088 0.0083 -0.8329 -0.0290 0.0234 -0.0032 0.0223 -0.0022 0.0034 0.0239 0.0182 ( 64.52%) 0.8033* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 -0.2818 -0.0023 0.8241 0.0002 0.0157 -0.0037 0.0103 0.0002 -0.0005 0.0132 0.0097 8. (1.98885) BD ( 1) C 5 - C 17 ( 51.35%) 0.7166* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.2818 0.0066 -0.4074 -0.0153 -0.6954 0.0019 0.0073 0.0131 0.0162 -0.0009 0.0141 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2154 0.0045 0.3525 -0.0151 0.5553 -0.0014 0.0049 0.0076 0.0151 -0.0047 0.0078 9. (1.99104) BD ( 1) C 8 - H 9 ( 63.55%) 0.7972* C 8 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.8560 -0.0053 -0.0216 0.0145 -0.0283 0.0231 -0.0031 -0.0048 0.0000 0.0192 -0.0113 ( 36.45%) 0.6037* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 -0.0022 -0.0032 10. (1.98974) BD ( 1) C 8 - H 10 ( 63.82%) 0.7988* C 8 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2897 0.0145 0.8061 -0.0031 -0.0075 0.0220 -0.0138 0.0012 -0.0037 -0.0135 -0.0111 ( 36.18%) 0.6015* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 -0.0222 -0.0036 11. (1.99104) BD ( 1) C 8 - H 11 ( 63.55%) 0.7972* C 8 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2982 0.0137 -0.4298 0.0212 0.6785 0.0114 0.0085 -0.0115 -0.0165 -0.0033 0.0064 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0060 0.0080 -0.0209 12. (1.98350) BD ( 1) C 8 - N 16 ( 33.36%) 0.5776* C 8 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3050 -0.0147 -0.4040 -0.0144 -0.7314 -0.0323 0.0107 0.0200 0.0263 -0.0034 0.0208 ( 66.64%) 0.8163* N 16 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.2993 -0.0023 0.3876 0.0031 0.7126 -0.0019 0.0044 0.0095 0.0109 -0.0011 0.0095 13. (1.99102) BD ( 1) C 12 - H 13 ( 63.48%) 0.7968* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.8568 -0.0049 -0.0171 0.0144 0.0233 -0.0231 -0.0030 0.0049 -0.0001 0.0192 -0.0113 ( 36.52%) 0.6043* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 -0.0022 0.0036 14. (1.98996) BD ( 1) C 12 - H 14 ( 64.14%) 0.8009* C 12 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3007 0.0144 -0.4049 0.0220 -0.6895 -0.0092 0.0082 0.0116 0.0158 -0.0026 0.0070 ( 35.86%) 0.5988* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0081 0.0211 15. (1.98975) BD ( 1) C 12 - H 15 ( 63.66%) 0.7979* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2942 0.0136 0.8032 -0.0014 0.0444 -0.0227 -0.0140 -0.0020 0.0055 -0.0132 -0.0108 ( 36.34%) 0.6028* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 -0.0223 0.0029 16. (1.98448) BD ( 1) C 12 - N 16 ( 33.12%) 0.5755* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2958 0.0142 0.4344 0.0174 -0.7199 -0.0324 -0.0114 0.0192 0.0280 0.0047 -0.0196 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2907 0.0011 -0.4124 -0.0012 0.7011 -0.0005 -0.0049 0.0088 0.0113 0.0015 -0.0086 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) 0.0002 -0.6910 0.0450 0.0044 0.2411 0.0192 0.3358 0.0347 0.5876 0.0513 -0.0039 -0.0079 -0.0102 0.0016 -0.0079 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 -0.6707 0.0407 -0.0003 -0.2296 -0.0030 -0.3762 -0.0034 -0.5922 -0.0068 -0.0163 -0.0265 -0.0422 0.0083 -0.0282 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8162 -0.0130 0.2885 -0.0046 -0.4997 0.0080 -0.0098 -0.0116 -0.0012 -0.0047 0.0171 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8148 0.0117 0.2880 0.0041 -0.4989 -0.0072 0.0323 0.0319 -0.0015 0.0068 -0.0443 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 -0.4777 0.0114 0.8226 -0.0176 -0.3054 0.0084 -0.0020 0.0103 -0.0113 0.0104 0.0079 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 -0.4806 -0.0078 0.8161 0.0120 -0.3138 -0.0058 0.0006 -0.0309 0.0314 -0.0360 -0.0284 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99950) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2190 0.0099 -0.3239 0.0115 -0.5447 0.0228 -0.0073 -0.0112 -0.0179 0.0030 -0.0123 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0011 -0.0283 0.0094 0.4574 -0.0183 -0.8367 0.1273 -0.2570 -0.0710 0.0208 0.0315 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 -0.0007 0.0187 0.0199 0.8383 0.0113 0.4546 0.2514 0.1367 0.0375 0.0476 0.0639 30. (0.00149) RY*( 3) C 1 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0464 -0.6204 -0.0001 -0.0026 0.0002 0.0369 -0.0347 0.0024 0.0095 0.0947 -0.0755 31. (0.00029) RY*( 4) C 1 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0353 0.7650 0.0007 -0.0088 0.0009 -0.0138 -0.0252 -0.0004 -0.0147 0.1695 -0.0847 32. (0.00002) RY*( 5) C 1 s( 0.29%)p27.39( 7.95%)d99.99( 91.76%) 33. (0.00002) RY*( 6) C 1 s( 1.35%)p 6.27( 8.46%)d66.85( 90.19%) 34. (0.00001) RY*( 7) C 1 s( 0.69%)p 0.88( 0.61%)d99.99( 98.70%) 35. (0.00002) RY*( 8) C 1 s( 4.91%)p 0.14( 0.71%)d19.21( 94.38%) 36. (0.00001) RY*( 9) C 1 s( 1.89%)p 0.35( 0.67%)d51.57( 97.44%) 37. (0.00000) RY*(10) C 1 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 38. (0.00048) RY*( 1) H 2 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0266 0.0354 0.0008 39. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 40. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 0.25%)p99.99( 99.75%) 42. (0.00062) RY*( 1) H 3 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0335 0.0234 -0.0074 43. (0.00006) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 46. (0.00050) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0272 -0.0184 0.0265 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00384) RY*( 1) C 5 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0265 0.7786 0.0094 0.2753 -0.0162 -0.4768 0.1293 -0.0314 -0.1464 -0.1917 0.1175 51. (0.00324) RY*( 2) C 5 s( 0.73%)p99.99( 88.44%)d14.90( 10.83%) 0.0000 -0.0011 0.0801 0.0293 -0.0104 -0.2999 0.0155 -0.4667 -0.0080 -0.7591 -0.0847 0.0428 -0.2778 0.1488 0.0012 52. (0.00182) RY*( 3) C 5 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 -0.0157 0.1789 0.0261 -0.1958 -0.0106 0.1790 -0.0047 0.0949 -0.0349 0.0534 0.0742 53. (0.00064) RY*( 4) C 5 s( 1.70%)p30.64( 51.97%)d27.31( 46.33%) 0.0000 0.0128 0.1262 -0.0294 0.0011 -0.2840 -0.0067 0.6572 -0.0020 -0.0843 0.1312 0.1942 -0.2899 0.4728 0.3175 54. (0.00038) RY*( 5) C 5 s( 1.68%)p 4.71( 7.89%)d53.94( 90.43%) 0.0000 0.0041 0.1294 -0.0024 0.0130 -0.1615 -0.0164 0.2069 -0.0062 -0.0977 -0.6188 -0.5211 0.0963 -0.2681 0.4107 55. (0.00038) RY*( 6) C 5 s( 6.59%)p 4.67( 30.81%)d 9.50( 62.60%) 0.0000 0.0081 0.2566 -0.0047 0.0075 -0.2730 -0.0389 0.4270 -0.0011 -0.2228 -0.0127 0.0676 0.0486 -0.4105 -0.6711 56. (0.00004) RY*( 7) C 5 s( 0.67%)p15.44( 10.30%)d99.99( 89.04%) 57. (0.00003) RY*( 8) C 5 s( 97.34%)p 0.00( 0.17%)d 0.03( 2.49%) 58. (0.00001) RY*( 9) C 5 s( 0.45%)p17.40( 7.83%)d99.99( 91.72%) 59. (0.00001) RY*(10) C 5 s( 3.02%)p 0.51( 1.55%)d31.60( 95.43%) 60. (0.00094) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.0356 -0.0668 -0.1205 61. (0.00005) RY*( 2) H 6 s( 0.32%)p99.99( 99.68%) 62. (0.00005) RY*( 3) H 6 s( 1.47%)p66.94( 98.53%) 63. (0.00001) RY*( 4) H 6 s( 0.29%)p99.99( 99.71%) 64. (0.00094) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.0788 -0.1072 -0.0505 65. (0.00005) RY*( 2) H 7 s( 0.51%)p99.99( 99.49%) 66. (0.00005) RY*( 3) H 7 s( 1.28%)p76.87( 98.72%) 67. (0.00001) RY*( 4) H 7 s( 0.29%)p99.99( 99.71%) 68. (0.00310) RY*( 1) C 8 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 0.0100 0.4401 -0.0206 -0.8089 0.0045 0.2501 -0.0318 -0.0914 0.1541 -0.2007 -0.1245 69. (0.00304) RY*( 2) C 8 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0169 0.7756 0.0060 0.2750 -0.0103 -0.4753 -0.0907 -0.1479 -0.0476 -0.0994 0.2330 70. (0.00137) RY*( 3) C 8 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0158 0.2068 -0.0187 0.2783 -0.0366 0.4985 0.0306 0.0658 0.0951 -0.0244 0.0626 71. (0.00027) RY*( 4) C 8 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0123 -0.2764 0.0153 -0.3344 0.0290 -0.6445 0.0461 0.0695 0.1279 -0.0325 0.0743 72. (0.00001) RY*( 5) C 8 s( 0.29%)p 3.18( 0.92%)d99.99( 98.79%) 73. (0.00002) RY*( 6) C 8 s( 1.86%)p 1.75( 3.26%)d50.91( 94.87%) 74. (0.00001) RY*( 7) C 8 s( 2.62%)p 1.17( 3.07%)d36.02( 94.31%) 75. (0.00001) RY*( 8) C 8 s( 0.15%)p31.89( 4.90%)d99.99( 94.95%) 76. (0.00001) RY*( 9) C 8 s( 1.66%)p 4.14( 6.86%)d55.25( 91.48%) 77. (0.00000) RY*(10) C 8 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 78. (0.00051) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0399 0.0200 0.0085 79. (0.00006) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 80. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*( 4) H 9 s( 0.24%)p99.99( 99.76%) 82. (0.00046) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0107 0.0410 0.0061 83. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 85. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 86. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0158 0.0003 0.0426 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 89. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 90. (0.00309) RY*( 1) C 12 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 -0.0198 -0.8894 0.0020 0.1532 -0.0055 -0.3093 0.1022 -0.1702 0.0287 0.1691 -0.1409 91. (0.00283) RY*( 2) C 12 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0071 -0.0035 0.0001 -0.0301 0.0201 0.8209 0.0108 0.4847 -0.0071 -0.0139 0.1418 0.1370 0.2248 92. (0.00149) RY*( 3) C 12 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0152 0.2382 -0.0219 0.3009 0.0380 -0.4889 0.0272 -0.0484 -0.0923 -0.0464 0.0472 93. (0.00029) RY*( 4) C 12 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0122 -0.2622 0.0175 -0.3719 -0.0282 0.6152 0.0523 -0.0711 -0.1482 -0.0168 0.0819 94. (0.00002) RY*( 5) C 12 s( 1.00%)p 7.07( 7.07%)d91.91( 91.93%) 95. (0.00002) RY*( 6) C 12 s( 2.08%)p 1.41( 2.93%)d45.64( 94.99%) 96. (0.00002) RY*( 7) C 12 s( 5.36%)p 0.47( 2.52%)d17.20( 92.12%) 97. (0.00002) RY*( 8) C 12 s( 0.22%)p20.87( 4.65%)d99.99( 95.13%) 98. (0.00001) RY*( 9) C 12 s( 0.48%)p 2.53( 1.21%)d99.99( 98.32%) 99. (0.00000) RY*(10) C 12 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 100. (0.00050) RY*( 1) H 13 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 0.0052 -0.0143 101. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 104. (0.00062) RY*( 1) H 14 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0059 0.0331 -0.0244 105. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 106. (0.00006) RY*( 3) H 14 s( 0.14%)p99.99( 99.86%) 107. (0.00001) RY*( 4) H 14 s( 0.09%)p99.99( 99.91%) 108. (0.00048) RY*( 1) H 15 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0071 0.0423 -0.0111 109. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.25%)p99.99( 99.75%) 112. (0.00075) RY*( 1) N 16 s( 37.08%)p 0.41( 15.13%)d 1.29( 47.79%) 0.0000 0.0008 0.6090 -0.0021 -0.0038 -0.2101 -0.0043 -0.0179 0.0010 0.3268 0.3970 0.3815 -0.3875 -0.1461 0.0563 113. (0.00075) RY*( 2) N 16 s( 34.91%)p 0.45( 15.64%)d 1.42( 49.45%) 0.0000 0.0008 0.5909 -0.0020 0.0043 0.3518 -0.0014 0.1791 -0.0039 -0.0231 -0.4860 0.0482 0.1395 0.4157 0.2525 114. (0.00068) RY*( 3) N 16 s( 14.49%)p 0.02( 0.23%)d 5.89( 85.28%) 0.0000 0.0008 0.3800 0.0225 0.0042 -0.0209 -0.0043 -0.0110 0.0043 -0.0409 0.4721 -0.7116 0.2908 0.1147 -0.1608 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.03%)d 8.97( 89.97%) 0.0000 0.0000 0.0005 0.0000 -0.0133 -0.2582 -0.0047 -0.0914 0.0081 0.1582 -0.2381 -0.4426 -0.1716 -0.3351 0.7109 116. (0.00061) RY*( 5) N 16 s( 5.16%)p 7.58( 39.11%)d10.80( 55.73%) 0.0000 0.0008 0.2243 -0.0363 -0.0079 -0.3061 -0.0019 -0.0702 -0.0140 -0.5406 0.0264 0.3090 0.5549 -0.3532 0.1685 117. (0.00057) RY*( 6) N 16 s( 6.33%)p 0.42( 2.64%)d14.38( 91.03%) 0.0000 0.0000 0.2507 0.0209 -0.0053 0.0778 0.0207 0.0210 0.0033 0.1393 -0.4635 -0.1661 -0.0222 -0.6047 -0.5493 118. (0.00040) RY*( 7) N 16 s( 1.66%)p32.19( 53.54%)d26.93( 44.79%) 0.0000 0.0003 0.1157 -0.0570 0.0061 -0.4014 -0.0014 0.0869 0.0091 -0.6055 -0.1713 -0.1582 -0.5567 0.2217 -0.1857 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.15%)d 0.51( 33.85%) 0.0000 0.0000 0.0001 0.0000 -0.0075 0.6643 -0.0026 0.2342 0.0046 -0.4066 0.2826 -0.0332 -0.2890 -0.3706 0.1913 120. (0.00021) RY*( 9) N 16 s( 0.92%)p99.99( 97.21%)d 2.02( 1.87%) 0.0000 0.0031 0.0956 0.0096 0.0011 0.2479 0.0021 -0.9440 0.0030 -0.1394 -0.0402 0.0039 -0.1179 0.0541 -0.0143 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0172 0.2909 -0.0362 0.4400 -0.0489 0.7292 0.0213 0.0305 0.0596 -0.0159 0.0330 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0000 0.0000 0.0193 0.7545 0.0068 0.2667 -0.0118 -0.4620 0.1639 0.1900 0.0174 0.0734 -0.2774 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.24( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0734 0.0075 0.3627 -0.0359 -0.8031 -0.0085 0.1288 0.0225 0.1070 -0.0920 0.1403 0.1180 125. (0.00086) RY*( 4) C 17 s( 67.53%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3202 -0.0111 -0.2645 -0.0147 0.1179 -0.0267 -0.3639 -0.0409 -0.1617 0.1049 -0.1910 -0.1789 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.05%)d 0.44( 29.12%) 127. (0.00002) RY*( 6) C 17 s( 23.01%)p 0.06( 1.32%)d 3.29( 75.67%) 128. (0.00001) RY*( 7) C 17 s( 2.01%)p 3.99( 8.03%)d44.73( 89.96%) 129. (0.00002) RY*( 8) C 17 s( 4.14%)p 0.89( 3.68%)d22.27( 92.18%) 130. (0.00002) RY*( 9) C 17 s( 2.85%)p 3.86( 11.02%)d30.19( 86.13%) 131. (0.00000) RY*(10) C 17 s( 0.43%)p 9.65( 4.11%)d99.99( 95.46%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.07%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0126 -0.2306 0.0163 -0.1239 0.0300 -0.4482 -0.0250 -0.0168 -0.0797 0.0330 -0.0225 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.54%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 0.0007 0.1379 0.0023 0.5496 0.0025 0.5425 0.1063 0.2196 0.2490 -0.0168 0.2245 134. (0.00002) RY*( 3) N 18 s( 4.75%)p16.56( 78.73%)d 3.47( 16.52%) 135. (0.00001) RY*( 4) N 18 s( 2.39%)p37.21( 89.08%)d 3.56( 8.53%) 136. (0.00000) RY*( 5) N 18 s( 95.93%)p 0.04( 3.99%)d 0.00( 0.09%) 137. (0.00000) RY*( 6) N 18 s( 0.17%)p44.27( 7.50%)d99.99( 92.33%) 138. (0.00000) RY*( 7) N 18 s( 0.79%)p 8.73( 6.87%)d99.99( 92.34%) 139. (0.00001) RY*( 8) N 18 s( 1.21%)p14.58( 17.69%)d66.87( 81.10%) 140. (0.00000) RY*( 9) N 18 s( 0.02%)p66.58( 1.04%)d99.99( 98.95%) 141. (0.00000) RY*(10) N 18 s( 1.38%)p 5.64( 7.81%)d65.59( 90.80%) 142. (0.00412) BD*( 1) C 1 - H 2 ( 36.34%) 0.6028* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2443 0.0224 -0.8208 0.0141 -0.0141 0.0007 0.0069 0.0001 -0.0007 0.0187 0.0111 ( 63.66%) -0.7979* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0110 0.0204 0.0003 143. (0.00555) BD*( 1) C 1 - H 3 ( 35.86%) 0.5988* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2718 0.0226 0.3945 -0.0089 0.7072 -0.0135 -0.0040 -0.0072 -0.0158 0.0039 -0.0133 ( 64.14%) -0.8009* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0114 -0.0099 -0.0178 144. (0.00443) BD*( 1) C 1 - H 4 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2585 0.0240 0.4116 -0.0076 -0.7062 0.0114 -0.0037 0.0067 0.0165 0.0045 -0.0133 ( 63.48%) -0.7968* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 -0.0100 0.0174 145. (0.01787) BD*( 1) C 1 - N 16 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0394 0.0147 -0.0016 0.0069 0.0004 0.0013 0.0005 0.0000 -0.0355 0.0208 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8638 -0.0002 -0.0042 -0.0016 -0.0058 0.0003 -0.0005 0.0005 -0.0001 -0.0150 0.0089 146. (0.01270) BD*( 1) C 5 - H 6 ( 34.60%) 0.5882* C 5 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.8579 0.0094 -0.0400 0.0233 -0.0108 -0.0098 -0.0025 0.0025 -0.0010 -0.0187 0.0097 ( 65.40%) -0.8087* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 -0.0019 0.0012 147. (0.01270) BD*( 1) C 5 - H 7 ( 34.60%) 0.5882* C 5 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2961 -0.0221 0.3680 0.0121 -0.7174 0.0095 -0.0079 0.0119 0.0123 0.0004 -0.0102 ( 65.40%) -0.8087* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0059 -0.0123 0.0193 148. (0.04331) BD*( 1) C 5 - N 16 ( 64.52%) 0.8033* C 5 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 0.3088 0.0083 -0.8329 -0.0290 0.0234 -0.0032 0.0223 -0.0022 0.0034 0.0239 0.0182 ( 35.48%) -0.5956* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 -0.2818 -0.0023 0.8241 0.0002 0.0157 -0.0037 0.0103 0.0002 -0.0005 0.0132 0.0097 149. (0.02336) BD*( 1) C 5 - C 17 ( 48.65%) 0.6975* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.2818 -0.0066 0.4074 0.0153 0.6954 -0.0019 -0.0073 -0.0131 -0.0162 0.0009 -0.0141 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2154 -0.0045 -0.3525 0.0151 -0.5553 0.0014 -0.0049 -0.0076 -0.0151 0.0047 -0.0078 150. (0.00470) BD*( 1) C 8 - H 9 ( 36.45%) 0.6037* C 8 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.8560 0.0053 0.0216 -0.0145 0.0283 -0.0231 0.0031 0.0048 0.0000 -0.0192 0.0113 ( 63.55%) -0.7972* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 0.0022 0.0032 151. (0.00406) BD*( 1) C 8 - H 10 ( 36.18%) 0.6015* C 8 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2897 -0.0145 -0.8061 0.0031 0.0075 -0.0220 0.0138 -0.0012 0.0037 0.0135 0.0111 ( 63.82%) -0.7988* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 0.0222 0.0036 152. (0.00470) BD*( 1) C 8 - H 11 ( 36.45%) 0.6037* C 8 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2982 -0.0137 0.4298 -0.0212 -0.6785 -0.0114 -0.0085 0.0115 0.0165 0.0033 -0.0064 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0060 -0.0080 0.0209 153. (0.01630) BD*( 1) C 8 - N 16 ( 66.64%) 0.8163* C 8 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3050 -0.0147 -0.4040 -0.0144 -0.7314 -0.0323 0.0107 0.0200 0.0263 -0.0034 0.0208 ( 33.36%) -0.5776* N 16 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.2993 -0.0023 0.3876 0.0031 0.7126 -0.0019 0.0044 0.0095 0.0109 -0.0011 0.0095 154. (0.00443) BD*( 1) C 12 - H 13 ( 36.52%) 0.6043* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.8568 0.0049 0.0171 -0.0144 -0.0233 0.0231 0.0030 -0.0049 0.0001 -0.0192 0.0113 ( 63.48%) -0.7968* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 0.0022 -0.0036 155. (0.00556) BD*( 1) C 12 - H 14 ( 35.86%) 0.5988* C 12 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3007 -0.0144 0.4049 -0.0220 0.6895 0.0092 -0.0082 -0.0116 -0.0158 0.0026 -0.0070 ( 64.14%) -0.8009* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0081 -0.0211 156. (0.00412) BD*( 1) C 12 - H 15 ( 36.34%) 0.6028* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2942 -0.0136 -0.8032 0.0014 -0.0444 0.0227 0.0140 0.0020 -0.0055 0.0132 0.0108 ( 63.66%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 0.0223 -0.0029 157. (0.01787) BD*( 1) C 12 - N 16 ( 66.88%) 0.8178* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2958 0.0142 0.4344 0.0174 -0.7199 -0.0324 -0.0114 0.0192 0.0280 0.0047 -0.0196 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2907 0.0011 -0.4124 -0.0012 0.7011 -0.0005 -0.0049 0.0088 0.0113 0.0015 -0.0086 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) 0.0002 -0.6910 0.0450 0.0044 0.2411 0.0192 0.3358 0.0347 0.5876 0.0513 -0.0039 -0.0079 -0.0102 0.0016 -0.0079 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 -0.6707 0.0407 -0.0003 -0.2296 -0.0030 -0.3762 -0.0034 -0.5922 -0.0068 -0.0163 -0.0265 -0.0422 0.0083 -0.0282 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8162 -0.0130 0.2885 -0.0046 -0.4997 0.0080 -0.0098 -0.0116 -0.0012 -0.0047 0.0171 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8148 0.0117 0.2880 0.0041 -0.4989 -0.0072 0.0323 0.0319 -0.0015 0.0068 -0.0443 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 -0.4777 0.0114 0.8226 -0.0176 -0.3054 0.0084 -0.0020 0.0103 -0.0113 0.0104 0.0079 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 -0.4806 -0.0078 0.8161 0.0120 -0.3138 -0.0058 0.0006 -0.0309 0.0314 -0.0360 -0.0284 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 ======================================================================================== 7. BD ( 1) C 5 - N 16 90.0 109.5 91.3 110.2 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 144.2 236.4 144.7 234.9 1.0 36.6 58.5 1.5 18. BD ( 2) C 17 - N 18 144.2 236.4 120.0 19.5 90.0 120.0 19.5 90.0 19. BD ( 3) C 17 - N 18 144.2 236.4 72.3 300.1 89.9 71.6 300.5 89.2 27. LP ( 1) N 18 -- -- 144.2 236.2 -- -- -- -- 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 /148. BD*( 1) C 5 - N 16 3.00 0.74 0.042 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 8 - N 16 2.58 0.76 0.040 3. BD ( 1) C 1 - H 4 /157. BD*( 1) C 12 - N 16 2.59 0.77 0.040 4. BD ( 1) C 1 - N 16 / 50. RY*( 1) C 5 1.22 1.81 0.042 4. BD ( 1) C 1 - N 16 / 69. RY*( 2) C 8 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 90. RY*( 1) C 12 1.27 1.59 0.040 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 5 - H 6 0.99 1.17 0.030 4. BD ( 1) C 1 - N 16 /148. BD*( 1) C 5 - N 16 0.56 0.94 0.021 4. BD ( 1) C 1 - N 16 /150. BD*( 1) C 8 - H 9 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 8 - N 16 0.71 0.96 0.023 4. BD ( 1) C 1 - N 16 /154. BD*( 1) C 12 - H 13 1.01 1.19 0.031 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 12 - N 16 0.64 0.96 0.022 5. BD ( 1) C 5 - H 6 /123. RY*( 2) C 17 1.12 1.45 0.036 5. BD ( 1) C 5 - H 6 /145. BD*( 1) C 1 - N 16 2.64 0.78 0.041 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 5 - C 17 0.97 0.99 0.028 5. BD ( 1) C 5 - H 6 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 5. BD ( 1) C 5 - H 6 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 5. BD ( 1) C 5 - H 6 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 6. BD ( 1) C 5 - H 7 /123. RY*( 2) C 17 1.12 1.45 0.036 6. BD ( 1) C 5 - H 7 /149. BD*( 1) C 5 - C 17 0.97 0.99 0.028 6. BD ( 1) C 5 - H 7 /157. BD*( 1) C 12 - N 16 2.64 0.78 0.041 6. BD ( 1) C 5 - H 7 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 6. BD ( 1) C 5 - H 7 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 6. BD ( 1) C 5 - H 7 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 7. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.86 1.60 0.033 7. BD ( 1) C 5 - N 16 / 68. RY*( 1) C 8 1.30 1.60 0.041 7. BD ( 1) C 5 - N 16 / 91. RY*( 2) C 12 0.86 1.60 0.033 7. BD ( 1) C 5 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 7. BD ( 1) C 5 - N 16 /142. BD*( 1) C 1 - H 2 0.95 1.19 0.030 7. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.53 0.97 0.020 7. BD ( 1) C 5 - N 16 /151. BD*( 1) C 8 - H 10 0.97 1.19 0.031 7. BD ( 1) C 5 - N 16 /156. BD*( 1) C 12 - H 15 0.95 1.19 0.030 7. BD ( 1) C 5 - N 16 /157. BD*( 1) C 12 - N 16 0.53 0.97 0.020 7. BD ( 1) C 5 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 7. BD ( 1) C 5 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 8. BD ( 1) C 5 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 8. BD ( 1) C 5 - C 17 /146. BD*( 1) C 5 - H 6 0.61 1.16 0.024 8. BD ( 1) C 5 - C 17 /147. BD*( 1) C 5 - H 7 0.61 1.16 0.024 8. BD ( 1) C 5 - C 17 /153. BD*( 1) C 8 - N 16 1.53 0.96 0.034 8. BD ( 1) C 5 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 9. BD ( 1) C 8 - H 9 /145. BD*( 1) C 1 - N 16 2.55 0.77 0.040 10. BD ( 1) C 8 - H 10 /148. BD*( 1) C 5 - N 16 2.64 0.74 0.040 11. BD ( 1) C 8 - H 11 /157. BD*( 1) C 12 - N 16 2.55 0.77 0.040 12. BD ( 1) C 8 - N 16 / 29. RY*( 2) C 1 0.82 1.60 0.032 12. BD ( 1) C 8 - N 16 / 51. RY*( 2) C 5 1.13 1.57 0.038 12. BD ( 1) C 8 - N 16 / 91. RY*( 2) C 12 0.82 1.60 0.032 12. BD ( 1) C 8 - N 16 /143. BD*( 1) C 1 - H 3 1.05 1.20 0.032 12. BD ( 1) C 8 - N 16 /145. BD*( 1) C 1 - N 16 0.68 0.97 0.023 12. BD ( 1) C 8 - N 16 /148. BD*( 1) C 5 - N 16 0.71 0.94 0.023 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 5 - C 17 1.59 1.18 0.039 12. BD ( 1) C 8 - N 16 /155. BD*( 1) C 12 - H 14 1.05 1.20 0.032 12. BD ( 1) C 8 - N 16 /157. BD*( 1) C 12 - N 16 0.68 0.97 0.023 13. BD ( 1) C 12 - H 13 /145. BD*( 1) C 1 - N 16 2.59 0.77 0.040 14. BD ( 1) C 12 - H 14 /153. BD*( 1) C 8 - N 16 2.58 0.76 0.040 15. BD ( 1) C 12 - H 15 /148. BD*( 1) C 5 - N 16 3.00 0.74 0.042 16. BD ( 1) C 12 - N 16 / 28. RY*( 1) C 1 1.27 1.59 0.040 16. BD ( 1) C 12 - N 16 / 50. RY*( 1) C 5 1.22 1.81 0.042 16. BD ( 1) C 12 - N 16 / 69. RY*( 2) C 8 0.95 1.60 0.035 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 1 - H 4 1.01 1.19 0.031 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 1 - N 16 0.64 0.96 0.022 16. BD ( 1) C 12 - N 16 /147. BD*( 1) C 5 - H 7 0.99 1.17 0.030 16. BD ( 1) C 12 - N 16 /148. BD*( 1) C 5 - N 16 0.56 0.94 0.021 16. BD ( 1) C 12 - N 16 /152. BD*( 1) C 8 - H 11 1.06 1.18 0.032 16. BD ( 1) C 12 - N 16 /153. BD*( 1) C 8 - N 16 0.71 0.96 0.023 17. BD ( 1) C 17 - N 18 / 52. RY*( 3) C 5 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /149. BD*( 1) C 5 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /146. BD*( 1) C 5 - H 6 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /147. BD*( 1) C 5 - H 7 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 53. RY*( 4) C 5 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /146. BD*( 1) C 5 - H 6 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /147. BD*( 1) C 5 - H 7 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /148. BD*( 1) C 5 - N 16 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.76 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.62 10.81 0.073 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.53 10.76 0.068 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.56 10.82 0.069 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.56 10.82 0.069 21. CR ( 1) C 5 /120. RY*( 9) N 16 0.74 11.12 0.081 21. CR ( 1) C 5 /122. RY*( 1) C 17 1.23 10.86 0.104 21. CR ( 1) C 5 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 22. CR ( 1) C 8 / 78. RY*( 1) H 9 0.54 10.77 0.068 22. CR ( 1) C 8 / 82. RY*( 1) H 10 0.55 10.76 0.069 22. CR ( 1) C 8 / 86. RY*( 1) H 11 0.54 10.77 0.068 23. CR ( 1) C 12 /100. RY*( 1) H 13 0.53 10.76 0.068 23. CR ( 1) C 12 /104. RY*( 1) H 14 0.62 10.81 0.073 23. CR ( 1) C 12 /108. RY*( 1) H 15 0.54 10.76 0.068 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.78 15.39 0.098 24. CR ( 1) N 16 / 70. RY*( 3) C 8 0.76 15.43 0.097 24. CR ( 1) N 16 / 92. RY*( 3) C 12 0.78 15.39 0.098 25. CR ( 1) C 17 / 51. RY*( 2) C 5 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /149. BD*( 1) C 5 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /149. BD*( 1) C 5 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.98975 -0.72135 148(v) 2. BD ( 1) C 1 - H 3 1.98996 -0.72016 153(v) 3. BD ( 1) C 1 - H 4 1.99102 -0.72199 157(v) 4. BD ( 1) C 1 - N 16 1.98447 -0.92014 90(v),50(v),150(v),154(v) 146(v),69(v),153(g),157(g) 148(g) 5. BD ( 1) C 5 - H 6 1.97039 -0.74003 159(v),158(v),145(v),123(v) 160(v),149(g) 6. BD ( 1) C 5 - H 7 1.97039 -0.74003 159(v),158(v),157(v),123(v) 160(v),149(g) 7. BD ( 1) C 5 - N 16 1.97747 -0.92417 160(v),158(v),68(v),151(v) 156(v),142(v),29(v),91(v) 124(v),145(g),157(g) 8. BD ( 1) C 5 - C 17 1.98885 -0.91560 158(g),132(v),153(v),146(g) 147(g) 9. BD ( 1) C 8 - H 9 1.99104 -0.72679 145(v) 10. BD ( 1) C 8 - H 10 1.98974 -0.72524 148(v) 11. BD ( 1) C 8 - H 11 1.99104 -0.72679 157(v) 12. BD ( 1) C 8 - N 16 1.98350 -0.92282 149(v),51(v),143(v),155(v) 91(v),29(v),148(g),145(g) 157(g) 13. BD ( 1) C 12 - H 13 1.99102 -0.72199 145(v) 14. BD ( 1) C 12 - H 14 1.98996 -0.72015 153(v) 15. BD ( 1) C 12 - H 15 1.98975 -0.72135 148(v) 16. BD ( 1) C 12 - N 16 1.98448 -0.92015 28(v),50(v),152(v),144(v) 147(v),69(v),153(g),145(g) 148(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 149(g),122(g),52(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50921 146(v),147(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50995 148(v),147(v),146(v),53(v) 20. CR ( 1) C 1 1.99945 -10.30163 42(v),38(v),46(v) 21. CR ( 1) C 5 1.99915 -10.34250 158(v),122(v),120(v),60(v) 64(v) 22. CR ( 1) C 8 1.99946 -10.30706 82(v),78(v),86(v) 23. CR ( 1) C 12 1.99945 -10.30162 104(v),108(v),100(v) 24. CR ( 1) N 16 1.99950 -14.50021 92(v),30(v),70(v) 25. CR ( 1) C 17 1.99940 -10.27372 51(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25137 122(v),149(v) 27. LP ( 1) N 18 1.96784 -0.68177 122(v),149(v),126(v) 28. RY*( 1) C 1 0.00309 0.66731 29. RY*( 2) C 1 0.00283 0.67229 30. RY*( 3) C 1 0.00149 0.89011 31. RY*( 4) C 1 0.00029 0.83123 32. RY*( 5) C 1 0.00002 1.86594 33. RY*( 6) C 1 0.00002 1.91188 34. RY*( 7) C 1 0.00001 2.14496 35. RY*( 8) C 1 0.00002 2.12784 36. RY*( 9) C 1 0.00001 2.14606 37. RY*( 10) C 1 0.00000 3.83417 38. RY*( 1) H 2 0.00048 0.46250 39. RY*( 2) H 2 0.00005 2.14850 40. RY*( 3) H 2 0.00005 2.16411 41. RY*( 4) H 2 0.00000 2.76652 42. RY*( 1) H 3 0.00062 0.50557 43. RY*( 2) H 3 0.00006 2.18386 44. RY*( 3) H 3 0.00005 2.16676 45. RY*( 4) H 3 0.00001 2.75521 46. RY*( 1) H 4 0.00050 0.46295 47. RY*( 2) H 4 0.00005 2.15159 48. RY*( 3) H 4 0.00006 2.15919 49. RY*( 4) H 4 0.00000 2.76596 50. RY*( 1) C 5 0.00384 0.88527 51. RY*( 2) C 5 0.00324 0.64936 52. RY*( 3) C 5 0.00182 1.19152 53. RY*( 4) C 5 0.00064 1.18576 54. RY*( 5) C 5 0.00038 1.82035 55. RY*( 6) C 5 0.00038 1.45730 56. RY*( 7) C 5 0.00004 1.99908 57. RY*( 8) C 5 0.00003 4.09640 58. RY*( 9) C 5 0.00001 1.97865 59. RY*( 10) C 5 0.00001 1.98949 60. RY*( 1) H 6 0.00094 0.47823 61. RY*( 2) H 6 0.00005 2.17477 62. RY*( 3) H 6 0.00005 2.17541 63. RY*( 4) H 6 0.00001 2.74346 64. RY*( 1) H 7 0.00094 0.47823 65. RY*( 2) H 7 0.00005 2.19078 66. RY*( 3) H 7 0.00005 2.15939 67. RY*( 4) H 7 0.00001 2.74348 68. RY*( 1) C 8 0.00310 0.67160 69. RY*( 2) C 8 0.00304 0.67767 70. RY*( 3) C 8 0.00137 0.93125 71. RY*( 4) C 8 0.00027 0.82956 72. RY*( 5) C 8 0.00001 1.98573 73. RY*( 6) C 8 0.00002 1.94155 74. RY*( 7) C 8 0.00001 2.00792 75. RY*( 8) C 8 0.00001 2.16448 76. RY*( 9) C 8 0.00001 2.02263 77. RY*( 10) C 8 0.00000 3.86304 78. RY*( 1) H 9 0.00051 0.46155 79. RY*( 2) H 9 0.00006 2.15850 80. RY*( 3) H 9 0.00005 2.14725 81. RY*( 4) H 9 0.00000 2.75749 82. RY*( 1) H 10 0.00046 0.45758 83. RY*( 2) H 10 0.00005 2.15804 84. RY*( 3) H 10 0.00005 2.15563 85. RY*( 4) H 10 0.00000 2.76452 86. RY*( 1) H 11 0.00051 0.46156 87. RY*( 2) H 11 0.00005 2.15189 88. RY*( 3) H 11 0.00005 2.15384 89. RY*( 4) H 11 0.00000 2.75747 90. RY*( 1) C 12 0.00309 0.66730 91. RY*( 2) C 12 0.00283 0.67226 92. RY*( 3) C 12 0.00149 0.89008 93. RY*( 4) C 12 0.00029 0.83126 94. RY*( 5) C 12 0.00002 2.02760 95. RY*( 6) C 12 0.00002 1.95531 96. RY*( 7) C 12 0.00002 2.06669 97. RY*( 8) C 12 0.00002 2.16817 98. RY*( 9) C 12 0.00001 1.97899 99. RY*( 10) C 12 0.00000 3.83410 100. RY*( 1) H 13 0.00050 0.46295 101. RY*( 2) H 13 0.00005 2.15607 102. RY*( 3) H 13 0.00005 2.15471 103. RY*( 4) H 13 0.00000 2.76598 104. RY*( 1) H 14 0.00062 0.50559 105. RY*( 2) H 14 0.00005 2.16448 106. RY*( 3) H 14 0.00006 2.18617 107. RY*( 4) H 14 0.00001 2.75521 108. RY*( 1) H 15 0.00048 0.46250 109. RY*( 2) H 15 0.00005 2.15465 110. RY*( 3) H 15 0.00005 2.15793 111. RY*( 4) H 15 0.00000 2.76650 112. RY*( 1) N 16 0.00075 1.54157 113. RY*( 2) N 16 0.00075 1.54341 114. RY*( 3) N 16 0.00068 1.71959 115. RY*( 4) N 16 0.00065 1.94746 116. RY*( 5) N 16 0.00061 1.72941 117. RY*( 6) N 16 0.00057 2.03463 118. RY*( 7) N 16 0.00040 1.26578 119. RY*( 8) N 16 0.00022 1.12452 120. RY*( 9) N 16 0.00021 0.77749 121. RY*( 10) N 16 0.00001 3.81912 122. RY*( 1) C 17 0.01850 0.52130 123. RY*( 2) C 17 0.00266 0.70690 124. RY*( 3) C 17 0.00211 0.69736 125. RY*( 4) C 17 0.00086 0.93527 126. RY*( 5) C 17 0.00009 3.80477 127. RY*( 6) C 17 0.00002 2.55439 128. RY*( 7) C 17 0.00001 1.91385 129. RY*( 8) C 17 0.00002 1.74159 130. RY*( 9) C 17 0.00002 2.04303 131. RY*( 10) C 17 0.00000 1.73311 132. RY*( 1) N 18 0.00222 1.54145 133. RY*( 2) N 18 0.00016 1.12184 134. RY*( 3) N 18 0.00002 1.06331 135. RY*( 4) N 18 0.00001 0.80419 136. RY*( 5) N 18 0.00000 3.81584 137. RY*( 6) N 18 0.00000 1.54102 138. RY*( 7) N 18 0.00000 1.63193 139. RY*( 8) N 18 0.00001 1.71607 140. RY*( 9) N 18 0.00000 1.61170 141. RY*( 10) N 18 0.00000 1.72538 142. BD*( 1) C 1 - H 2 0.00412 0.26946 143. BD*( 1) C 1 - H 3 0.00555 0.27686 144. BD*( 1) C 1 - H 4 0.00443 0.26685 145. BD*( 1) C 1 - N 16 0.01787 0.04441 146. BD*( 1) C 5 - H 6 0.01270 0.24913 147. BD*( 1) C 5 - H 7 0.01270 0.24914 148. BD*( 1) C 5 - N 16 0.04331 0.01932 149. BD*( 1) C 5 - C 17 0.02336 0.25338 150. BD*( 1) C 8 - H 9 0.00470 0.26295 151. BD*( 1) C 8 - H 10 0.00406 0.26671 152. BD*( 1) C 8 - H 11 0.00470 0.26293 153. BD*( 1) C 8 - N 16 0.01630 0.04341 154. BD*( 1) C 12 - H 13 0.00443 0.26686 155. BD*( 1) C 12 - H 14 0.00556 0.27686 156. BD*( 1) C 12 - H 15 0.00412 0.26945 157. BD*( 1) C 12 - N 16 0.01787 0.04442 158. BD*( 1) C 17 - N 18 0.00989 0.71768 159. BD*( 2) C 17 - N 18 0.02867 -0.07050 160. BD*( 3) C 17 - N 18 0.01520 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23954 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000429 -0.000000112 -0.000000375 2 1 0.000000385 0.000000142 0.000000597 3 1 -0.000000322 0.000000402 0.000000299 4 1 0.000000148 0.000000139 0.000000294 5 6 0.000000117 -0.000000390 -0.000000338 6 1 -0.000000165 -0.000000138 -0.000000291 7 1 -0.000000077 -0.000000069 -0.000000212 8 6 0.000000753 0.000000193 0.000000874 9 1 0.000000134 -0.000000368 -0.000000083 10 1 0.000000606 -0.000000383 0.000000203 11 1 0.000000601 -0.000000123 -0.000000118 12 6 -0.000000541 -0.000000576 -0.000000097 13 1 -0.000000038 -0.000000152 -0.000000160 14 1 -0.000000262 0.000000301 -0.000000086 15 1 0.000000222 -0.000000057 0.000000351 16 7 -0.000000378 0.000000339 -0.000000491 17 6 -0.000001128 0.000000792 -0.000000146 18 7 -0.000000483 0.000000059 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001128 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001052 RMS 0.000000209 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04557 Eigenvalues --- 0.04745 0.04872 0.04872 0.04903 0.05520 Eigenvalues --- 0.05784 0.05813 0.05814 0.05870 0.05894 Eigenvalues --- 0.05894 0.06261 0.14256 0.14509 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22525 0.29763 0.30959 0.30960 0.31190 Eigenvalues --- 0.34407 0.34408 0.34759 0.34760 0.34769 Eigenvalues --- 0.34769 0.34843 0.34844 0.34846 0.34851 Eigenvalues --- 0.34851 0.36978 1.28050 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R4 2.86090 0.00000 0.00000 0.00000 0.00000 2.86090 R5 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R6 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R7 2.88438 0.00000 0.00000 0.00000 0.00000 2.88438 R8 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85652 0.00000 0.00000 0.00000 0.00000 2.85652 R13 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R16 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A2 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A3 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A4 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A5 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A6 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A7 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A8 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A9 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A10 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A11 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A12 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A13 1.91885 0.00000 0.00000 0.00000 0.00000 1.91884 A14 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A15 1.90364 0.00000 0.00000 0.00000 0.00000 1.90364 A16 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A17 1.89291 0.00000 0.00000 0.00000 0.00000 1.89291 A18 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A19 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A20 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A21 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A22 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A23 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A24 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A25 1.92165 0.00000 0.00000 0.00000 0.00000 1.92165 A26 1.91107 0.00000 0.00000 0.00000 0.00000 1.91107 A27 1.91368 0.00000 0.00000 0.00000 0.00000 1.91368 A28 1.88441 0.00000 0.00000 0.00000 0.00000 1.88441 A29 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A30 1.91111 0.00000 0.00000 0.00000 0.00000 1.91112 A31 3.12407 0.00000 0.00000 0.00001 0.00001 3.12409 A32 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D1 3.12446 0.00000 0.00000 -0.00002 -0.00002 3.12444 D2 1.05522 0.00000 0.00000 -0.00002 -0.00002 1.05520 D3 -1.04191 0.00000 0.00000 -0.00002 -0.00002 -1.04193 D4 -1.06498 0.00000 0.00000 -0.00002 -0.00002 -1.06499 D5 -3.13422 0.00000 0.00000 -0.00002 -0.00002 -3.13424 D6 1.05184 0.00000 0.00000 -0.00002 -0.00002 1.05181 D7 1.03553 0.00000 0.00000 -0.00002 -0.00002 1.03552 D8 -1.03371 0.00000 0.00000 -0.00002 -0.00002 -1.03373 D9 -3.13084 0.00000 0.00000 -0.00002 -0.00002 -3.13086 D10 -3.10823 0.00000 0.00000 -0.00001 -0.00001 -3.10823 D11 -1.02269 0.00000 0.00000 0.00000 0.00000 -1.02269 D12 1.06292 0.00000 0.00000 0.00000 0.00000 1.06292 D13 -1.06295 0.00000 0.00000 -0.00001 -0.00001 -1.06295 D14 1.02259 0.00000 0.00000 0.00000 0.00000 1.02259 D15 3.10820 0.00000 0.00000 0.00000 0.00000 3.10820 D16 1.05601 0.00000 0.00000 -0.00001 -0.00001 1.05601 D17 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D18 -1.05602 0.00000 0.00000 0.00000 0.00000 -1.05603 D19 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D20 1.05211 0.00000 0.00000 0.00000 0.00000 1.05211 D21 -1.04016 0.00000 0.00000 0.00000 0.00000 -1.04016 D22 -1.04929 0.00000 0.00000 0.00000 0.00000 -1.04929 D23 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D24 1.04940 0.00000 0.00000 0.00000 0.00000 1.04941 D25 1.04027 0.00000 0.00000 0.00000 0.00000 1.04027 D26 -1.05195 0.00000 0.00000 0.00000 0.00000 -1.05195 D27 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D28 3.13065 0.00000 0.00000 0.00002 0.00002 3.13067 D29 -1.03573 0.00000 0.00000 0.00002 0.00002 -1.03572 D30 1.03355 0.00000 0.00000 0.00002 0.00002 1.03357 D31 -1.05207 0.00000 0.00000 0.00002 0.00002 -1.05205 D32 1.06474 0.00000 0.00000 0.00002 0.00002 1.06475 D33 3.13402 0.00000 0.00000 0.00002 0.00002 3.13404 D34 1.04169 0.00000 0.00000 0.00002 0.00002 1.04171 D35 -3.12469 0.00000 0.00000 0.00002 0.00002 -3.12467 D36 -1.05541 0.00000 0.00000 0.00002 0.00002 -1.05539 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.183639D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5263 -DE/DX = 0.0 ! ! R8 R(5,17) 1.4599 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5116 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0988 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.2851 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2842 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.0303 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.8529 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.7307 -DE/DX = 0.0 ! ! A8 A(6,5,16) 107.7748 -DE/DX = 0.0 ! ! A9 A(6,5,17) 110.3638 -DE/DX = 0.0 ! ! A10 A(7,5,16) 107.773 -DE/DX = 0.0 ! ! A11 A(7,5,17) 110.3656 -DE/DX = 0.0 ! ! A12 A(16,5,17) 111.7258 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.9417 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.3244 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.0705 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.9423 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.4558 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.0692 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2832 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0992 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.8533 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.2437 -DE/DX = 0.0 ! ! A23 A(14,12,16) 109.0282 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.2866 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1024 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.4961 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6458 -DE/DX = 0.0 ! ! A28 A(5,16,8) 107.9685 -DE/DX = 0.0 ! ! A29 A(5,16,12) 110.1032 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.4988 -DE/DX = 0.0 ! ! A31 L(5,17,18,3,-1) 178.9963 -DE/DX = 0.0 ! ! A32 L(5,17,18,3,-2) 179.4328 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.0185 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 60.4594 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -59.697 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -61.0186 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -179.5777 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 60.2658 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 59.3316 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -59.2275 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -179.3839 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) -178.0883 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.5956 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 60.9008 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -60.9024 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.5902 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 178.0867 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 60.5051 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 179.9978 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -60.5057 -DE/DX = 0.0 ! ! D19 D(9,8,16,1) -179.8431 -DE/DX = 0.0 ! ! D20 D(9,8,16,5) 60.2813 -DE/DX = 0.0 ! ! D21 D(9,8,16,12) -59.5968 -DE/DX = 0.0 ! ! D22 D(10,8,16,1) -60.1199 -DE/DX = 0.0 ! ! D23 D(10,8,16,5) -179.9955 -DE/DX = 0.0 ! ! D24 D(10,8,16,12) 60.1264 -DE/DX = 0.0 ! ! D25 D(11,8,16,1) 59.6033 -DE/DX = 0.0 ! ! D26 D(11,8,16,5) -60.2723 -DE/DX = 0.0 ! ! D27 D(11,8,16,12) 179.8495 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) 179.3729 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) -59.3432 -DE/DX = 0.0 ! ! D30 D(13,12,16,8) 59.2181 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -60.2791 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) 61.0049 -DE/DX = 0.0 ! ! D33 D(14,12,16,8) 179.5661 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) 59.6844 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -179.0316 -DE/DX = 0.0 ! ! D36 D(15,12,16,8) -60.4704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091857 1.512351 -0.010366 2 1 0 -4.422424 2.550589 0.006662 3 1 0 -4.459868 1.014159 -0.906888 4 1 0 -4.442624 0.992726 0.881854 5 6 0 -2.068968 0.057047 -0.022123 6 1 0 -0.976218 0.089567 0.003588 7 1 0 -2.427588 -0.423556 0.892327 8 6 0 -2.056067 2.175795 1.222446 9 1 0 -0.965909 2.162590 1.205125 10 1 0 -2.415218 3.204590 1.230121 11 1 0 -2.427348 1.645714 2.099997 12 6 0 -2.071097 2.226847 -1.247726 13 1 0 -0.980732 2.216954 -1.237857 14 1 0 -2.445338 1.726226 -2.140306 15 1 0 -2.436652 3.252732 -1.209522 16 7 0 -2.578070 1.495988 -0.022672 17 6 0 -2.527813 -0.678969 -1.196444 18 7 0 -2.903435 -1.244549 -2.136508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089727 0.000000 3 H 1.089669 1.787902 0.000000 4 H 1.090460 1.786983 1.788954 0.000000 5 C 2.492012 3.428897 2.723100 2.706827 0.000000 6 H 3.425159 4.234735 3.717480 3.688227 1.093536 7 H 2.707837 3.689080 3.071541 2.462993 1.093530 8 C 2.470713 2.686679 3.414926 2.685388 2.457277 9 H 3.416399 3.678906 4.241137 3.682476 2.675105 10 H 2.685814 2.439968 3.680406 3.020597 3.405147 11 H 2.691098 3.030046 3.683932 2.443686 2.675013 12 C 2.474881 2.684592 2.700557 3.417939 2.492015 13 H 3.417938 3.674968 3.696031 4.239883 2.706930 14 H 2.700632 3.032807 2.467123 3.696029 2.722960 15 H 2.684512 2.432159 3.032524 3.674970 3.428922 16 N 1.513925 2.124779 2.134282 2.132604 1.526347 17 C 2.941920 3.932818 2.585220 3.283350 1.459893 18 N 3.678767 4.615580 3.006030 4.060174 2.619372 6 7 8 9 10 6 H 0.000000 7 H 1.777535 0.000000 8 C 2.646515 2.646438 0.000000 9 H 2.396085 2.987056 1.090375 0.000000 10 H 3.643964 3.643858 1.089709 1.785185 0.000000 11 H 2.987023 2.395902 1.090382 1.789905 1.785196 12 C 2.707862 3.425136 2.470745 2.691105 2.685912 13 H 2.463125 3.688276 2.685355 2.443632 3.020611 14 H 3.071359 3.717358 3.414930 3.683888 3.680522 15 H 3.689189 4.234731 2.686839 3.030183 2.440212 16 N 2.131816 2.131788 1.511603 2.133286 2.124931 17 C 2.106696 2.106714 3.771372 4.035038 4.580712 18 N 3.173962 3.174004 4.868198 5.150642 5.600659 11 12 13 14 15 11 H 0.000000 12 C 3.416413 0.000000 13 H 3.682430 1.090455 0.000000 14 H 4.241106 1.089668 1.788938 0.000000 15 H 3.679063 1.089738 1.786992 1.787920 0.000000 16 N 2.133274 1.513913 2.132594 2.134245 2.124797 17 C 4.034943 2.941936 3.283527 2.585081 3.932780 18 N 5.150559 3.678765 4.060341 3.005890 4.615488 16 17 18 16 N 0.000000 17 C 2.471984 0.000000 18 N 3.476306 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766480 1.7563624 1.7396433 1\1\GINC-DYN1209-34\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\TC1309\28-Jan-2 014\0\\# opt=tight rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connec tivity int=ultrafine scf=conver=9\\N(CH3)3(CH2CN) + MO\\1,1\C,-4.09185 678,1.51235065,-0.01036565\H,-4.42242383,2.55058928,0.00666223\H,-4.45 98682,1.01415926,-0.90688767\H,-4.44262375,0.99272621,0.88185443\C,-2. 06896822,0.05704734,-0.02212288\H,-0.97621783,0.0895665,0.00358754\H,- 2.42758849,-0.42355643,0.89232744\C,-2.05606675,2.17579545,1.2224455\H ,-0.96590888,2.16259018,1.20512479\H,-2.41521783,3.20458953,1.23012104 \H,-2.42734781,1.6457143,2.09999715\C,-2.07109725,2.22684725,-1.247725 85\H,-0.98073165,2.21695444,-1.23785748\H,-2.44533756,1.72622618,-2.14 030625\H,-2.43665163,3.25273224,-1.20952164\N,-2.57807006,1.49598793,- 0.02267208\C,-2.52781339,-0.67896894,-1.19644352\N,-2.90343479,-1.2445 4908,-2.13650776\\Version=EM64M-G09RevD.01\HF=-306.3937597\RMSD=5.803e -10\RMSF=3.853e-07\Dipole=0.3773537,1.6137747,1.5481354\Quadrupole=12. 7921664,-0.7800388,-12.0121275,-17.1571034,-4.6627598,-2.529986\PG=C01 [X(C5H11N2)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 4 minutes 19.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 15:03:30 2014.