Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63892/Gau-3005.inp -scrdir=/home/scan-user-1/run/63892/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3006. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 18-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2710603.cx1b/rwf ----------------------------------------------------------- # rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ----------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------- NMe3CH2CN Energy ---------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.19178 0.62585 1.23727 H 1.2813 0.64192 1.23379 H -0.20038 1.64238 1.21519 H -0.17578 0.10146 2.11987 C 0.19176 0.62583 -1.2374 H 1.28128 0.64196 -1.23392 H -0.17576 0.10139 -2.11999 H -0.20044 1.64235 -1.21536 C -1.80628 -0.13625 -0.00005 H -2.14921 -0.65615 -0.89506 H -2.1492 -0.65617 0.89495 H -2.17714 0.88842 -0.00003 C 0.21267 -1.53736 -0.00004 H -0.18807 -2.03279 0.88866 H -0.18786 -2.03275 -0.88886 C 1.67139 -1.59563 0.00014 N 2.83077 -1.61885 0.00027 N -0.29521 -0.09777 -0.00006 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191780 0.625852 1.237267 2 1 0 1.281302 0.641922 1.233795 3 1 0 -0.200376 1.642382 1.215186 4 1 0 -0.175780 0.101458 2.119869 5 6 0 0.191763 0.625834 -1.237398 6 1 0 1.281283 0.641959 -1.233915 7 1 0 -0.175762 0.101394 -2.119987 8 1 0 -0.200444 1.642346 -1.215356 9 6 0 -1.806282 -0.136250 -0.000046 10 1 0 -2.149214 -0.656147 -0.895056 11 1 0 -2.149201 -0.656172 0.894954 12 1 0 -2.177136 0.888421 -0.000030 13 6 0 0.212670 -1.537361 -0.000037 14 1 0 -0.188067 -2.032789 0.888664 15 1 0 -0.187859 -2.032746 -0.888856 16 6 0 1.671391 -1.595633 0.000143 17 7 0 2.830771 -1.618849 0.000274 18 7 0 -0.295208 -0.097771 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089646 0.000000 3 H 1.089774 1.787914 0.000000 4 H 1.090447 1.788942 1.787037 0.000000 5 C 2.474665 2.700768 2.683713 3.417792 0.000000 6 H 2.700744 2.467710 3.032204 3.696355 1.089645 7 H 3.417791 3.696357 3.674048 4.239856 1.090447 8 H 2.683740 3.032286 2.430542 3.674053 1.089774 9 C 2.470626 3.414833 2.686867 2.684973 2.470626 10 H 3.416222 4.240922 3.678903 3.682143 2.690882 11 H 2.690902 3.683504 3.030481 2.443115 3.416222 12 H 2.685444 3.680201 2.439834 3.019720 2.685463 13 C 2.492158 2.722791 3.429015 2.707512 2.492171 14 H 2.708169 3.071194 3.689668 2.463945 3.425301 15 H 3.425298 3.717247 4.234822 3.688820 2.708070 16 C 2.941891 2.584709 3.932504 3.284113 2.942061 17 N 3.678738 3.005581 4.615138 4.060972 3.678967 18 N 1.513854 2.134225 2.124603 2.132613 1.513856 6 7 8 9 10 6 H 0.000000 7 H 1.788942 0.000000 8 H 1.787913 1.787037 0.000000 9 C 3.414835 2.684998 2.686838 0.000000 10 H 3.683505 2.443120 3.030407 1.090384 0.000000 11 H 4.240925 3.682151 3.678892 1.090384 1.790010 12 H 3.680201 3.019789 2.439822 1.089717 1.785369 13 C 2.722835 2.707505 3.429024 2.457495 2.675087 14 H 3.717339 3.688748 4.234816 2.646750 2.987121 15 H 3.071074 2.463815 3.689589 2.646880 2.396242 16 C 2.584938 3.284330 3.932647 3.771473 4.034976 17 N 3.005893 4.061278 4.615345 4.868302 5.150598 18 N 2.134229 2.132613 2.124604 1.511564 2.133107 11 12 13 14 15 11 H 0.000000 12 H 1.785370 0.000000 13 C 2.675058 3.405231 0.000000 14 H 2.396071 3.644124 1.093539 0.000000 15 H 2.987272 3.644235 1.093539 1.777520 0.000000 16 C 4.034872 4.580577 1.459884 2.106694 2.106703 17 N 5.150468 5.600495 2.619369 3.173952 3.173955 18 N 2.133107 2.124671 1.526552 2.132041 2.132046 16 17 18 16 C 0.000000 17 N 1.159613 0.000000 18 N 2.472065 3.476410 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): 4.4768666 1.7563353 1.7395437 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9035813156 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286519. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393784726 A.U. after 14 cycles Convg = 0.3780D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51516 -10.47141 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71780 -0.66919 -0.65226 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18185 -0.14118 -0.12383 -0.08297 -0.07805 Alpha virt. eigenvalues -- -0.07104 -0.06118 -0.04152 -0.03689 -0.03557 Alpha virt. eigenvalues -- -0.02099 -0.02020 -0.01676 0.00417 0.01283 Alpha virt. eigenvalues -- 0.02379 0.03358 0.03897 0.17188 0.27896 Alpha virt. eigenvalues -- 0.27961 0.28844 0.29384 0.34991 0.36057 Alpha virt. eigenvalues -- 0.39373 0.41898 0.44263 0.47135 0.49033 Alpha virt. eigenvalues -- 0.51997 0.52646 0.54754 0.57844 0.58818 Alpha virt. eigenvalues -- 0.60939 0.61926 0.63655 0.64208 0.66894 Alpha virt. eigenvalues -- 0.68193 0.68247 0.69545 0.71482 0.72656 Alpha virt. eigenvalues -- 0.73277 0.74515 0.77621 0.77828 0.80149 Alpha virt. eigenvalues -- 0.81857 0.82383 0.99765 1.02748 1.09788 Alpha virt. eigenvalues -- 1.24665 1.25284 1.26094 1.26314 1.29065 Alpha virt. eigenvalues -- 1.30697 1.34492 1.37105 1.45176 1.52363 Alpha virt. eigenvalues -- 1.55021 1.59997 1.60939 1.61381 1.63378 Alpha virt. eigenvalues -- 1.65756 1.66715 1.68692 1.68967 1.76405 Alpha virt. eigenvalues -- 1.77189 1.81545 1.82004 1.82648 1.83814 Alpha virt. eigenvalues -- 1.86011 1.86805 1.89068 1.89091 1.90519 Alpha virt. eigenvalues -- 1.90863 1.92024 1.94656 1.97169 2.07530 Alpha virt. eigenvalues -- 2.10264 2.11244 2.16832 2.20412 2.21358 Alpha virt. eigenvalues -- 2.31452 2.38775 2.40799 2.43289 2.43651 Alpha virt. eigenvalues -- 2.45529 2.46550 2.47895 2.49439 2.53353 Alpha virt. eigenvalues -- 2.61613 2.65551 2.67044 2.67453 2.71158 Alpha virt. eigenvalues -- 2.71228 2.73175 2.76829 2.80019 2.94405 Alpha virt. eigenvalues -- 2.99816 3.03131 3.03352 3.15003 3.19419 Alpha virt. eigenvalues -- 3.20221 3.21972 3.22345 3.23269 3.29891 Alpha virt. eigenvalues -- 3.31088 3.90473 3.97319 4.09731 4.30700 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66834 -14.51516 -10.47141 -10.42987 -10.42456 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.61763 2 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03133 3 2PX -0.00009 0.00000 0.00000 0.00015 0.00018 4 2PY -0.00013 0.00000 0.00016 0.00002 0.00023 5 2PZ -0.00021 0.00000 0.00000 0.00001 0.00055 6 3S -0.00024 0.00011 0.00171 0.00150 0.01094 7 3PX 0.00002 0.00002 0.00023 -0.00155 0.00007 8 3PY 0.00002 -0.00004 -0.00148 -0.00023 0.00011 9 3PZ 0.00008 -0.00002 -0.00020 -0.00015 -0.00159 10 4XX 0.00004 -0.00001 -0.00019 -0.00003 0.00538 11 4YY 0.00007 -0.00001 -0.00002 -0.00013 0.00539 12 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00556 13 4XY 0.00005 0.00000 -0.00002 0.00005 0.00001 14 4XZ 0.00008 0.00000 0.00000 0.00008 0.00002 15 4YZ 0.00012 0.00000 0.00007 0.00002 0.00003 16 2 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00007 17 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00196 18 3PX 0.00003 0.00001 -0.00002 -0.00003 -0.00009 19 3PY 0.00002 0.00000 0.00011 0.00001 -0.00001 20 3PZ 0.00004 0.00000 0.00001 0.00001 0.00010 21 3 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00008 22 2S -0.00003 0.00001 0.00063 -0.00039 -0.00190 23 3PX 0.00001 0.00000 0.00003 0.00009 0.00002 24 3PY 0.00004 0.00000 -0.00002 0.00002 -0.00010 25 3PZ 0.00004 0.00000 0.00000 0.00000 0.00009 26 4 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 27 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00108 28 3PX 0.00001 0.00000 -0.00002 0.00009 0.00006 29 3PY 0.00002 0.00000 0.00008 -0.00001 0.00009 30 3PZ 0.00005 0.00000 0.00002 0.00002 -0.00007 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.77763 32 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03930 33 2PX -0.00009 0.00000 0.00000 0.00015 -0.00024 34 2PY -0.00013 0.00000 0.00016 0.00002 -0.00032 35 2PZ 0.00021 0.00000 0.00000 -0.00001 0.00065 36 3S -0.00024 0.00011 0.00171 0.00150 -0.01322 37 3PX 0.00002 0.00002 0.00023 -0.00155 0.00006 38 3PY 0.00002 -0.00004 -0.00148 -0.00023 0.00009 39 3PZ -0.00008 0.00002 0.00020 0.00015 -0.00155 40 4XX 0.00004 -0.00001 -0.00019 -0.00003 -0.00683 41 4YY 0.00007 -0.00001 -0.00002 -0.00013 -0.00684 42 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00700 43 4XY 0.00005 0.00000 -0.00002 0.00005 -0.00001 44 4XZ -0.00008 0.00000 0.00000 -0.00008 0.00003 45 4YZ -0.00012 0.00000 -0.00007 -0.00002 0.00004 46 6 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00004 47 2S -0.00001 -0.00004 -0.00035 0.00077 0.00228 48 3PX 0.00003 0.00001 -0.00002 -0.00003 0.00012 49 3PY 0.00002 0.00000 0.00011 0.00001 0.00000 50 3PZ -0.00004 0.00000 -0.00001 -0.00001 0.00009 51 7 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 52 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00157 53 3PX 0.00001 0.00000 -0.00002 0.00009 -0.00007 54 3PY 0.00002 0.00000 0.00008 -0.00001 -0.00010 55 3PZ -0.00005 0.00000 -0.00002 -0.00002 -0.00009 56 8 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00004 57 2S -0.00003 0.00001 0.00063 -0.00039 0.00223 58 3PX 0.00001 0.00000 0.00003 0.00009 -0.00004 59 3PY 0.00004 0.00000 -0.00002 0.00002 0.00012 60 3PZ -0.00004 0.00000 0.00000 0.00000 0.00009 61 9 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00013 62 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00006 63 2PX 0.00028 0.00000 -0.00005 0.00093 -0.00001 64 2PY 0.00001 0.00000 0.00005 -0.00003 -0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 66 3S -0.00008 -0.00002 0.00035 -0.01614 0.00025 67 3PX -0.00002 -0.00001 -0.00018 -0.00158 0.00010 68 3PY -0.00004 -0.00001 -0.00048 0.00031 0.00010 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00158 70 4XX 0.00028 0.00000 -0.00005 -0.00896 -0.00001 71 4YY 0.00001 0.00000 0.00004 -0.00877 -0.00002 72 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00002 73 4XY 0.00000 -0.00001 -0.00006 0.00001 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 76 10 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 77 2S -0.00004 0.00000 -0.00039 0.00250 -0.00070 78 3PX -0.00005 0.00000 -0.00002 0.00002 -0.00003 79 3PY -0.00001 0.00000 0.00003 -0.00011 -0.00005 80 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00003 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00013 82 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 83 3PX -0.00005 0.00000 -0.00002 0.00002 0.00002 84 3PY -0.00001 0.00000 0.00003 -0.00011 0.00004 85 3PZ 0.00001 0.00000 0.00002 0.00016 0.00002 86 12 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00002 87 2S -0.00003 0.00001 0.00016 0.00227 -0.00007 88 3PX -0.00006 0.00000 0.00003 0.00001 -0.00001 89 3PY 0.00001 0.00000 0.00002 0.00019 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00007 93 2PX -0.00009 0.00025 0.00030 0.00013 -0.00001 94 2PY 0.00023 0.00000 0.00074 -0.00003 -0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00029 97 3PX 0.00020 -0.00032 -0.00364 -0.00337 0.00009 98 3PY 0.00009 -0.00002 -0.00167 0.00047 0.00012 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00191 100 4XX 0.00004 0.00054 -0.00865 -0.00004 -0.00002 101 4YY 0.00023 0.00007 -0.00872 -0.00001 -0.00001 102 4ZZ -0.00001 0.00006 -0.00849 -0.00006 -0.00002 103 4XY -0.00010 -0.00002 0.00009 -0.00008 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 106 14 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00018 107 2S -0.00003 0.00008 0.00255 -0.00040 0.00084 108 3PX 0.00001 0.00000 0.00001 0.00012 0.00004 109 3PY -0.00006 0.00000 0.00000 -0.00003 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-0.08001 2 2S 0.12820 -0.36057 0.37308 -0.38019 0.61873 3 2PX 0.00929 -0.00375 0.14729 0.05967 0.13296 4 2PY -0.03553 -0.09742 -0.02699 -0.07692 0.22041 5 2PZ -0.01891 -0.12175 0.18031 -0.21936 0.22940 6 3S 0.02482 -0.42032 0.28719 -0.34923 0.53591 7 3PX 0.15635 -0.05715 0.04828 -0.04153 0.14713 8 3PY 0.02044 -0.01205 0.06238 -0.13085 0.21934 9 3PZ -0.02237 -0.04176 0.14362 -0.21584 0.33581 10 4XX -0.04401 0.01090 0.11977 0.06278 0.11112 11 4YY 0.01346 -0.04774 -0.14605 -0.00939 0.03550 12 4ZZ -0.03051 0.14277 -0.12652 0.11288 -0.41322 13 4XY 0.12412 0.03754 -0.05445 0.12875 -0.14186 14 4XZ 0.21940 0.09048 -0.10602 0.21926 -0.21248 15 4YZ -0.11403 0.13101 -0.23880 0.23346 -0.32949 16 2 H 1S -0.01252 0.11075 -0.17408 0.06054 -0.22550 17 2S -0.09884 0.14805 -0.18999 0.14068 -0.36502 18 3PX 0.07254 -0.26504 0.37699 -0.16011 0.53720 19 3PY -0.11773 0.02702 0.05868 -0.04761 -0.00947 20 3PZ -0.17115 0.00662 -0.01731 -0.04061 0.00515 21 3 H 1S 0.01620 0.15999 -0.06299 0.15354 -0.24842 22 2S 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157 158 159 160 156 4YY 0.00157 157 4ZZ -0.00011 0.00159 158 4XY 0.00000 0.00000 0.00102 159 4XZ 0.00000 0.00000 0.00000 0.00107 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00114 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69456 3 2PX 0.75337 4 2PY 0.71641 5 2PZ 0.62068 6 3S 0.61497 7 3PX 0.33743 8 3PY 0.29617 9 3PZ 0.18364 10 4XX -0.00696 11 4YY -0.00829 12 4ZZ -0.00597 13 4XY 0.00462 14 4XZ 0.00558 15 4YZ 0.00993 16 2 H 1S 0.52215 17 2S 0.26124 18 3PX 0.00836 19 3PY 0.00212 20 3PZ 0.00165 21 3 H 1S 0.52488 22 2S 0.27573 23 3PX 0.00276 24 3PY 0.00750 25 3PZ 0.00164 26 4 H 1S 0.52550 27 2S 0.27896 28 3PX 0.00267 29 3PY 0.00300 30 3PZ 0.00620 31 5 C 1S 1.99208 32 2S 0.69456 33 2PX 0.75337 34 2PY 0.71641 35 2PZ 0.62067 36 3S 0.61496 37 3PX 0.33743 38 3PY 0.29617 39 3PZ 0.18364 40 4XX -0.00696 41 4YY -0.00829 42 4ZZ -0.00597 43 4XY 0.00462 44 4XZ 0.00558 45 4YZ 0.00993 46 6 H 1S 0.52216 47 2S 0.26125 48 3PX 0.00836 49 3PY 0.00212 50 3PZ 0.00165 51 7 H 1S 0.52550 52 2S 0.27896 53 3PX 0.00267 54 3PY 0.00300 55 3PZ 0.00620 56 8 H 1S 0.52488 57 2S 0.27573 58 3PX 0.00276 59 3PY 0.00750 60 3PZ 0.00164 61 9 C 1S 1.99212 62 2S 0.69529 63 2PX 0.55390 64 2PY 0.76937 65 2PZ 0.76731 66 3S 0.61004 67 3PX 0.10410 68 3PY 0.35275 69 3PZ 0.35012 70 4XX -0.00109 71 4YY -0.00844 72 4ZZ -0.00847 73 4XY 0.00540 74 4XZ 0.00528 75 4YZ 0.00661 76 10 H 1S 0.52539 77 2S 0.27735 78 3PX 0.00235 79 3PY 0.00353 80 3PZ 0.00605 81 11 H 1S 0.52539 82 2S 0.27735 83 3PX 0.00235 84 3PY 0.00353 85 3PZ 0.00605 86 12 H 1S 0.52432 87 2S 0.27394 88 3PX 0.00242 89 3PY 0.00724 90 3PZ 0.00228 91 13 C 1S 1.99236 92 2S 0.69446 93 2PX 0.69418 94 2PY 0.60669 95 2PZ 0.78777 96 3S 0.55962 97 3PX 0.23005 98 3PY 0.14366 99 3PZ 0.36892 100 4XX -0.00302 101 4YY -0.00296 102 4ZZ -0.00827 103 4XY 0.00978 104 4XZ 0.00706 105 4YZ 0.00835 106 14 H 1S 0.51996 107 2S 0.24853 108 3PX 0.00262 109 3PY 0.00313 110 3PZ 0.00619 111 15 H 1S 0.51996 112 2S 0.24853 113 3PX 0.00262 114 3PY 0.00313 115 3PZ 0.00619 116 16 C 1S 1.99209 117 2S 0.72393 118 2PX 0.80204 119 2PY 0.62178 120 2PZ 0.60709 121 3S 0.33043 122 3PX -0.11257 123 3PY 0.35271 124 3PZ 0.33937 125 4XX 0.01715 126 4YY -0.02567 127 4ZZ -0.02719 128 4XY 0.01058 129 4XZ 0.01400 130 4YZ 0.00011 131 17 N 1S 1.99293 132 2S 0.85930 133 2PX 0.95046 134 2PY 0.61983 135 2PZ 0.65764 136 3S 1.18713 137 3PX 0.41060 138 3PY 0.36085 139 3PZ 0.37854 140 4XX -0.01085 141 4YY -0.02001 142 4ZZ -0.02107 143 4XY 0.01460 144 4XZ 0.01452 145 4YZ 0.00002 146 18 N 1S 1.99180 147 2S 0.78079 148 2PX 0.82535 149 2PY 0.80627 150 2PZ 0.83214 151 3S 0.89658 152 3PX 0.42169 153 3PY 0.41147 154 3PZ 0.42403 155 4XX -0.00267 156 4YY -0.00233 157 4ZZ -0.00295 158 4XY 0.00910 159 4XZ 0.00939 160 4YZ 0.01044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953276 0.387876 0.389950 0.388594 -0.044263 -0.002679 2 H 0.387876 0.469158 -0.020523 -0.021643 -0.002679 0.002655 3 H 0.389950 -0.020523 0.490822 -0.022771 -0.003296 -0.000364 4 H 0.388594 -0.021643 -0.022771 0.497743 0.003664 0.000029 5 C -0.044263 -0.002679 -0.003296 0.003664 4.953264 0.387878 6 H -0.002679 0.002655 -0.000364 0.000029 0.387878 0.469164 7 H 0.003664 0.000029 0.000031 -0.000188 0.388593 -0.021644 8 H -0.003296 -0.000364 0.003286 0.000031 0.389952 -0.020524 9 C -0.043524 0.003517 -0.002946 -0.002730 -0.043524 0.003517 10 H 0.003739 -0.000174 0.000032 0.000012 -0.002935 0.000025 11 H -0.002935 0.000025 -0.000404 0.003111 0.003739 -0.000174 12 H -0.003011 -0.000007 0.002970 -0.000380 -0.003011 -0.000007 13 C -0.042341 -0.006131 0.003877 -0.001302 -0.042338 -0.006128 14 H -0.002912 -0.000257 -0.000047 0.003114 0.003576 0.000104 15 H 0.003576 0.000104 -0.000144 0.000015 -0.002912 -0.000258 16 C -0.005731 0.009696 0.000176 -0.001200 -0.005729 0.009692 17 N -0.001585 0.002230 0.000025 -0.000019 -0.001583 0.002228 18 N 0.229827 -0.027986 -0.028160 -0.029745 0.229826 -0.027986 7 8 9 10 11 12 1 C 0.003664 -0.003296 -0.043524 0.003739 -0.002935 -0.003011 2 H 0.000029 -0.000364 0.003517 -0.000174 0.000025 -0.000007 3 H 0.000031 0.003286 -0.002946 0.000032 -0.000404 0.002970 4 H -0.000188 0.000031 -0.002730 0.000012 0.003111 -0.000380 5 C 0.388593 0.389952 -0.043524 -0.002935 0.003739 -0.003011 6 H -0.021644 -0.020524 0.003517 0.000025 -0.000174 -0.000007 7 H 0.497744 -0.022771 -0.002730 0.003111 0.000012 -0.000380 8 H -0.022771 0.490818 -0.002946 -0.000404 0.000032 0.002970 9 C -0.002730 -0.002946 4.926276 0.389362 0.389363 0.391936 10 H 0.003111 -0.000404 0.389362 0.495955 -0.023090 -0.022236 11 H 0.000012 0.000032 0.389363 -0.023090 0.495954 -0.022235 12 H -0.000380 0.002970 0.391936 -0.022236 -0.022235 0.488294 13 C -0.001304 0.003877 -0.045829 -0.003095 -0.003097 0.003616 14 H 0.000015 -0.000144 -0.002245 -0.000471 0.003453 -0.000018 15 H 0.003115 -0.000047 -0.002245 0.003451 -0.000470 -0.000018 16 C -0.001199 0.000176 0.004182 0.000126 0.000126 -0.000216 17 N -0.000019 0.000025 -0.000043 0.000001 0.000001 0.000000 18 N -0.029744 -0.028159 0.234908 -0.028746 -0.028746 -0.028070 13 14 15 16 17 18 1 C -0.042341 -0.002912 0.003576 -0.005731 -0.001585 0.229827 2 H -0.006131 -0.000257 0.000104 0.009696 0.002230 -0.027986 3 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028160 4 H -0.001302 0.003114 0.000015 -0.001200 -0.000019 -0.029745 5 C -0.042338 0.003576 -0.002912 -0.005729 -0.001583 0.229826 6 H -0.006128 0.000104 -0.000258 0.009692 0.002228 -0.027986 7 H -0.001304 0.000015 0.003115 -0.001199 -0.000019 -0.029744 8 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028159 9 C -0.045829 -0.002245 -0.002245 0.004182 -0.000043 0.234908 10 H -0.003095 -0.000471 0.003451 0.000126 0.000001 -0.028746 11 H -0.003097 0.003453 -0.000470 0.000126 0.000001 -0.028746 12 H 0.003616 -0.000018 -0.000018 -0.000216 0.000000 -0.028070 13 C 5.056457 0.386239 0.386236 0.258804 -0.080162 0.221274 14 H 0.386239 0.471616 -0.020932 -0.029265 -0.000375 -0.031010 15 H 0.386236 -0.020932 0.471613 -0.029261 -0.000375 -0.031009 16 C 0.258804 -0.029265 -0.029261 4.680708 0.792269 -0.037516 17 N -0.080162 -0.000375 -0.000375 0.792269 6.682979 -0.001095 18 N 0.221274 -0.031010 -0.031009 -0.037516 -0.001095 6.853246 Mulliken atomic charges: 1 1 C -0.208226 2 H 0.204474 3 H 0.187486 4 H 0.183668 5 C -0.208224 6 H 0.204472 7 H 0.183666 8 H 0.187488 9 C -0.194299 10 H 0.185336 11 H 0.185335 12 H 0.189802 13 C -0.088654 14 H 0.219561 15 H 0.219562 16 C 0.354162 17 N -0.394502 18 N -0.411108 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367402 5 C 0.367403 9 C 0.366175 13 C 0.350469 16 C 0.354162 17 N -0.394502 18 N -0.411108 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 857.1940 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1139 Y= -0.2511 Z= -0.0006 Tot= 4.1215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4997 YY= -34.4538 ZZ= -34.6177 XY= 4.3360 XZ= -0.0008 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9760 YY= 3.0699 ZZ= 2.9060 XY= 4.3360 XZ= -0.0008 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -76.6385 YYY= 51.8985 ZZZ= -0.0029 XYY= -20.6957 XXY= 32.3723 XXZ= -0.0034 XZZ= -14.3082 YZZ= 18.6320 YYZ= -0.0016 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -623.0551 YYYY= -325.9848 ZZZZ= -178.0448 XXXY= 154.5704 XXXZ= -0.0267 YYYX= 111.9567 YYYZ= 0.0114 ZZZX= -0.0180 ZZZY= 0.0110 XXYY= -168.6296 XXZZ= -122.0028 YYZZ= -83.6363 XXYZ= 0.0076 YYXZ= -0.0085 ZZXY= 40.3285 N-N= 3.159035813156D+02 E-N=-1.330066038115D+03 KE= 3.033942348449D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668340 21.960815 2 O -14.515155 21.963301 3 O -10.471411 15.887320 4 O -10.429873 15.884226 5 O -10.424557 15.884827 6 O -10.424548 15.882916 7 O -10.403077 15.874281 8 O -1.214687 1.767770 9 O -1.078763 2.253410 10 O -0.972403 1.571556 11 O -0.940054 1.425689 12 O -0.937378 1.421726 13 O -0.835321 1.536425 14 O -0.744010 1.384102 15 O -0.723669 1.201346 16 O -0.717796 1.174025 17 O -0.669188 1.321386 18 O -0.652256 1.056718 19 O -0.617228 1.176936 20 O -0.608539 1.206096 21 O -0.600362 1.270164 22 O -0.593335 1.182014 23 O -0.591762 1.246226 24 O -0.591127 1.178292 25 O -0.525545 2.047001 26 O -0.508923 1.479348 27 O -0.500475 1.459201 28 V -0.181853 1.690956 29 V -0.141177 1.515252 30 V -0.123829 1.241446 31 V -0.082966 1.575657 32 V -0.078054 1.435458 33 V -0.071041 1.592560 34 V -0.061176 1.452651 35 V -0.041521 1.283554 36 V -0.036894 1.206057 37 V -0.035572 1.382525 38 V -0.020989 0.989749 39 V -0.020201 1.152989 40 V -0.016765 1.454810 41 V 0.004166 1.340665 42 V 0.012830 1.884922 43 V 0.023788 1.118288 44 V 0.033575 1.131945 45 V 0.038975 1.695320 46 V 0.171882 1.422245 47 V 0.278956 1.736854 48 V 0.279610 1.763441 49 V 0.288435 1.831266 50 V 0.293837 1.791192 51 V 0.349907 2.149639 52 V 0.360575 2.220844 53 V 0.393728 2.047839 54 V 0.418977 1.876554 55 V 0.442631 1.889652 56 V 0.471352 2.234626 57 V 0.490332 2.239437 58 V 0.519969 1.883184 59 V 0.526464 2.607529 60 V 0.547537 2.502725 61 V 0.578436 2.328766 62 V 0.588180 2.404396 63 V 0.609395 2.541849 64 V 0.619257 2.195847 65 V 0.636548 2.376608 66 V 0.642085 2.202286 67 V 0.668938 2.491105 68 V 0.681929 2.117716 69 V 0.682475 2.232021 70 V 0.695451 2.260263 71 V 0.714822 2.540939 72 V 0.726556 2.381287 73 V 0.732772 2.465043 74 V 0.745152 2.344537 75 V 0.776213 2.508523 76 V 0.778282 2.644833 77 V 0.801490 2.417101 78 V 0.818572 3.490956 79 V 0.823833 2.292928 80 V 0.997654 2.417738 81 V 1.027478 2.362028 82 V 1.097875 2.726139 83 V 1.246648 2.456668 84 V 1.252844 2.641482 85 V 1.260943 2.516255 86 V 1.263136 2.563969 87 V 1.290647 2.562870 88 V 1.306971 2.577587 89 V 1.344917 2.648072 90 V 1.371047 2.654100 91 V 1.451759 2.820299 92 V 1.523632 2.940726 93 V 1.550210 3.162231 94 V 1.599974 3.232201 95 V 1.609385 3.163900 96 V 1.613811 3.154026 97 V 1.633775 2.951381 98 V 1.657561 3.338060 99 V 1.667151 3.287258 100 V 1.686925 3.373283 101 V 1.689668 3.090817 102 V 1.764051 3.075144 103 V 1.771889 3.178383 104 V 1.815454 2.887184 105 V 1.820041 3.056250 106 V 1.826482 2.875690 107 V 1.838143 3.140907 108 V 1.860113 3.204860 109 V 1.868051 3.299817 110 V 1.890680 3.233848 111 V 1.890915 3.398691 112 V 1.905191 3.355740 113 V 1.908629 3.392991 114 V 1.920241 3.184972 115 V 1.946565 3.321999 116 V 1.971692 3.582635 117 V 2.075298 3.269735 118 V 2.102640 3.508245 119 V 2.112437 3.502684 120 V 2.168320 3.522532 121 V 2.204125 3.374146 122 V 2.213582 3.366072 123 V 2.314522 3.573847 124 V 2.387754 3.698805 125 V 2.407994 3.723077 126 V 2.432888 3.733567 127 V 2.436506 3.608298 128 V 2.455294 3.594535 129 V 2.465499 3.666928 130 V 2.478951 3.829443 131 V 2.494388 3.929540 132 V 2.533533 3.915211 133 V 2.616127 4.493498 134 V 2.655510 3.792774 135 V 2.670439 3.904523 136 V 2.674530 3.899529 137 V 2.711582 4.080505 138 V 2.712280 4.107114 139 V 2.731750 4.215232 140 V 2.768290 4.285417 141 V 2.800188 4.289684 142 V 2.944047 5.217972 143 V 2.998162 5.257287 144 V 3.031313 4.967048 145 V 3.033522 4.946389 146 V 3.150033 5.539114 147 V 3.194191 5.054503 148 V 3.202215 5.058083 149 V 3.219719 5.088140 150 V 3.223448 5.112410 151 V 3.232687 5.216069 152 V 3.298912 5.172011 153 V 3.310883 5.146273 154 V 3.904734 10.327324 155 V 3.973193 10.477792 156 V 4.097315 10.384825 157 V 4.306999 10.109418 158 V 4.322857 10.125547 159 V 4.335521 10.131200 160 V 4.544500 10.579313 Total kinetic energy from orbitals= 3.033942348449D+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: NMe3CH2CN Energy Storage needed: 77950 in NPA, 103219 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30173 2 C 1 S Val( 2S) 1.11892 -0.48843 3 C 1 S Ryd( 3S) 0.00134 1.10043 4 C 1 S Ryd( 4S) 0.00001 4.12384 5 C 1 px Val( 2p) 1.24647 -0.30822 6 C 1 px Ryd( 3p) 0.00308 0.50512 7 C 1 py Val( 2p) 1.17040 -0.30385 8 C 1 py Ryd( 3p) 0.00318 0.49572 9 C 1 pz Val( 2p) 0.93864 -0.28515 10 C 1 pz Ryd( 3p) 0.00334 0.43154 11 C 1 dxy Ryd( 3d) 0.00051 2.01835 12 C 1 dxz Ryd( 3d) 0.00054 1.95580 13 C 1 dyz Ryd( 3d) 0.00098 2.07357 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.27674 15 C 1 dz2 Ryd( 3d) 0.00085 2.14312 16 H 2 S Val( 1S) 0.71680 -0.09012 17 H 2 S Ryd( 2S) 0.00062 0.50403 18 H 2 px Ryd( 2p) 0.00040 2.83598 19 H 2 py Ryd( 2p) 0.00006 2.15995 20 H 2 pz Ryd( 2p) 0.00005 2.11688 21 H 3 S Val( 1S) 0.72529 -0.09957 22 H 3 S Ryd( 2S) 0.00048 0.46696 23 H 3 px Ryd( 2p) 0.00008 2.23788 24 H 3 py Ryd( 2p) 0.00037 2.73545 25 H 3 pz Ryd( 2p) 0.00005 2.10632 26 H 4 S Val( 1S) 0.72950 -0.10253 27 H 4 S Ryd( 2S) 0.00050 0.46719 28 H 4 px Ryd( 2p) 0.00008 2.22441 29 H 4 py Ryd( 2p) 0.00010 2.28419 30 H 4 pz Ryd( 2p) 0.00033 2.56888 31 C 5 S Cor( 1S) 1.99946 -10.30173 32 C 5 S Val( 2S) 1.11893 -0.48844 33 C 5 S Ryd( 3S) 0.00134 1.10043 34 C 5 S Ryd( 4S) 0.00001 4.12384 35 C 5 px Val( 2p) 1.24647 -0.30822 36 C 5 px Ryd( 3p) 0.00308 0.50512 37 C 5 py Val( 2p) 1.17040 -0.30385 38 C 5 py Ryd( 3p) 0.00318 0.49570 39 C 5 pz Val( 2p) 0.93863 -0.28516 40 C 5 pz Ryd( 3p) 0.00334 0.43154 41 C 5 dxy Ryd( 3d) 0.00051 2.01837 42 C 5 dxz Ryd( 3d) 0.00054 1.95578 43 C 5 dyz Ryd( 3d) 0.00098 2.07359 44 C 5 dx2y2 Ryd( 3d) 0.00083 2.27671 45 C 5 dz2 Ryd( 3d) 0.00085 2.14311 46 H 6 S Val( 1S) 0.71681 -0.09012 47 H 6 S Ryd( 2S) 0.00062 0.50400 48 H 6 px Ryd( 2p) 0.00040 2.83598 49 H 6 py Ryd( 2p) 0.00006 2.15995 50 H 6 pz Ryd( 2p) 0.00005 2.11687 51 H 7 S Val( 1S) 0.72950 -0.10253 52 H 7 S Ryd( 2S) 0.00050 0.46719 53 H 7 px Ryd( 2p) 0.00008 2.22440 54 H 7 py Ryd( 2p) 0.00010 2.28421 55 H 7 pz Ryd( 2p) 0.00033 2.56887 56 H 8 S Val( 1S) 0.72529 -0.09958 57 H 8 S Ryd( 2S) 0.00048 0.46696 58 H 8 px Ryd( 2p) 0.00008 2.23790 59 H 8 py Ryd( 2p) 0.00037 2.73542 60 H 8 pz Ryd( 2p) 0.00005 2.10632 61 C 9 S Cor( 1S) 1.99946 -10.30719 62 C 9 S Val( 2S) 1.11686 -0.49285 63 C 9 S Ryd( 3S) 0.00127 1.11989 64 C 9 S Ryd( 4S) 0.00001 4.12122 65 C 9 px Val( 2p) 0.77194 -0.27696 66 C 9 px Ryd( 3p) 0.00341 0.39038 67 C 9 py Val( 2p) 1.29366 -0.31854 68 C 9 py Ryd( 3p) 0.00324 0.52189 69 C 9 pz Val( 2p) 1.28863 -0.31675 70 C 9 pz Ryd( 3p) 0.00302 0.51323 71 C 9 dxy Ryd( 3d) 0.00039 1.99736 72 C 9 dxz Ryd( 3d) 0.00038 1.99334 73 C 9 dyz Ryd( 3d) 0.00073 2.17702 74 C 9 dx2y2 Ryd( 3d) 0.00130 2.13221 75 C 9 dz2 Ryd( 3d) 0.00092 2.16097 76 H 10 S Val( 1S) 0.72825 -0.10602 77 H 10 S Ryd( 2S) 0.00051 0.46552 78 H 10 px Ryd( 2p) 0.00012 2.15614 79 H 10 py Ryd( 2p) 0.00012 2.31034 80 H 10 pz Ryd( 2p) 0.00026 2.59774 81 H 11 S Val( 1S) 0.72825 -0.10602 82 H 11 S Ryd( 2S) 0.00051 0.46552 83 H 11 px Ryd( 2p) 0.00012 2.15613 84 H 11 py Ryd( 2p) 0.00012 2.31035 85 H 11 pz Ryd( 2p) 0.00026 2.59773 86 H 12 S Val( 1S) 0.72220 -0.10118 87 H 12 S Ryd( 2S) 0.00046 0.46229 88 H 12 px Ryd( 2p) 0.00012 2.17712 89 H 12 py Ryd( 2p) 0.00032 2.74197 90 H 12 pz Ryd( 2p) 0.00006 2.15931 91 C 13 S Cor( 1S) 1.99915 -10.34209 92 C 13 S Val( 2S) 1.05532 -0.47728 93 C 13 S Ryd( 3S) 0.00201 1.23111 94 C 13 S Ryd( 4S) 0.00004 4.18097 95 C 13 px Val( 2p) 1.08889 -0.32454 96 C 13 px Ryd( 3p) 0.00308 0.47825 97 C 13 py Val( 2p) 0.87916 -0.30933 98 C 13 py Ryd( 3p) 0.00209 0.44652 99 C 13 pz Val( 2p) 1.31921 -0.34818 100 C 13 pz Ryd( 3p) 0.00431 0.69609 101 C 13 dxy Ryd( 3d) 0.00078 1.91300 102 C 13 dxz Ryd( 3d) 0.00059 2.01185 103 C 13 dyz Ryd( 3d) 0.00078 2.10300 104 C 13 dx2y2 Ryd( 3d) 0.00127 2.11867 105 C 13 dz2 Ryd( 3d) 0.00095 2.10093 106 H 14 S Val( 1S) 0.68972 -0.10785 107 H 14 S Ryd( 2S) 0.00091 0.44773 108 H 14 px Ryd( 2p) 0.00010 2.26584 109 H 14 py Ryd( 2p) 0.00015 2.27371 110 H 14 pz Ryd( 2p) 0.00027 2.59103 111 H 15 S Val( 1S) 0.68972 -0.10785 112 H 15 S Ryd( 2S) 0.00091 0.44773 113 H 15 px Ryd( 2p) 0.00010 2.26579 114 H 15 py Ryd( 2p) 0.00015 2.27369 115 H 15 pz Ryd( 2p) 0.00027 2.59113 116 C 16 S Cor( 1S) 1.99940 -10.27353 117 C 16 S Val( 2S) 0.83805 -0.32313 118 C 16 S Ryd( 3S) 0.00738 0.93426 119 C 16 S Ryd( 4S) 0.00029 3.48946 120 C 16 px Val( 2p) 0.99081 -0.12123 121 C 16 px Ryd( 3p) 0.01876 0.58853 122 C 16 py Val( 2p) 0.97900 -0.27816 123 C 16 py Ryd( 3p) 0.00236 0.51187 124 C 16 pz Val( 2p) 0.95089 -0.27664 125 C 16 pz Ryd( 3p) 0.00233 0.46881 126 C 16 dxy Ryd( 3d) 0.00057 2.21761 127 C 16 dxz Ryd( 3d) 0.00080 2.23675 128 C 16 dyz Ryd( 3d) 0.00003 1.59032 129 C 16 dx2y2 Ryd( 3d) 0.00048 2.67027 130 C 16 dz2 Ryd( 3d) 0.00019 1.95615 131 N 17 S Cor( 1S) 1.99966 -14.24950 132 N 17 S Val( 2S) 1.59681 -0.75083 133 N 17 S Ryd( 3S) 0.00415 1.73398 134 N 17 S Ryd( 4S) 0.00000 3.91900 135 N 17 px Val( 2p) 1.50992 -0.34033 136 N 17 px Ryd( 3p) 0.00217 0.64271 137 N 17 py Val( 2p) 0.99992 -0.30260 138 N 17 py Ryd( 3p) 0.00030 0.64970 139 N 17 pz Val( 2p) 1.05918 -0.30481 140 N 17 pz Ryd( 3p) 0.00023 0.65134 141 N 17 dxy Ryd( 3d) 0.00408 1.71470 142 N 17 dxz Ryd( 3d) 0.00431 1.72567 143 N 17 dyz Ryd( 3d) 0.00001 1.57985 144 N 17 dx2y2 Ryd( 3d) 0.00411 2.18754 145 N 17 dz2 Ryd( 3d) 0.00137 1.78352 146 N 18 S Cor( 1S) 1.99950 -14.50011 147 N 18 S Val( 2S) 1.25953 -0.83729 148 N 18 S Ryd( 3S) 0.00071 1.53819 149 N 18 S Ryd( 4S) 0.00001 3.83144 150 N 18 px Val( 2p) 1.34619 -0.51608 151 N 18 px Ryd( 3p) 0.00047 0.80263 152 N 18 py Val( 2p) 1.32194 -0.51302 153 N 18 py Ryd( 3p) 0.00030 0.76318 154 N 18 pz Val( 2p) 1.35548 -0.51535 155 N 18 pz Ryd( 3p) 0.00039 0.82624 156 N 18 dxy Ryd( 3d) 0.00080 1.83077 157 N 18 dxz Ryd( 3d) 0.00083 1.83593 158 N 18 dyz Ryd( 3d) 0.00087 1.98401 159 N 18 dx2y2 Ryd( 3d) 0.00100 2.07908 160 N 18 dz2 Ryd( 3d) 0.00103 2.01854 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48856 1.99946 4.47443 0.01468 6.48856 H 2 0.28207 0.00000 0.71680 0.00113 0.71793 H 3 0.27373 0.00000 0.72529 0.00098 0.72627 H 4 0.26949 0.00000 0.72950 0.00101 0.73051 C 5 -0.48856 1.99946 4.47442 0.01468 6.48856 H 6 0.28207 0.00000 0.71681 0.00113 0.71793 H 7 0.26949 0.00000 0.72950 0.00101 0.73051 H 8 0.27373 0.00000 0.72529 0.00098 0.72627 C 9 -0.48525 1.99946 4.47110 0.01468 6.48525 H 10 0.27074 0.00000 0.72825 0.00101 0.72926 H 11 0.27074 0.00000 0.72825 0.00101 0.72926 H 12 0.27683 0.00000 0.72220 0.00096 0.72317 C 13 -0.35761 1.99915 4.34258 0.01588 6.35761 H 14 0.30885 0.00000 0.68972 0.00143 0.69115 H 15 0.30885 0.00000 0.68972 0.00143 0.69115 C 16 0.20866 1.99940 3.75876 0.03319 5.79134 N 17 -0.18622 1.99966 5.16582 0.02074 7.18622 N 18 -0.28904 1.99950 5.28314 0.00641 7.28904 ======================================================================= * 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( 0.72) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.72) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.72) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) C 16 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 17 [core]2S( 1.60)2p( 3.57)3d( 0.01) N 18 [core]2S( 1.26)2p( 4.02) 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 53.68732 0.31268 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69126 ( 99.228% of 40) ================== ============================ Total Lewis 53.68732 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23959 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31268 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98996) BD ( 1) C 1 - H 2 ( 64.14%) 0.8009* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.8540 -0.0076 0.0027 0.0142 -0.0174 0.0227 -0.0021 -0.0044 -0.0001 0.0190 -0.0110 ( 35.86%) 0.5988* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0231 -0.0022 -0.0033 2. (1.98974) BD ( 1) C 1 - H 3 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.3162 0.0147 0.7954 -0.0010 -0.0310 0.0221 -0.0148 0.0019 -0.0049 -0.0124 -0.0110 ( 36.34%) 0.6028* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0062 -0.0221 -0.0032 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 -0.2971 0.0138 -0.4244 0.0209 0.6830 0.0117 0.0085 -0.0116 -0.0164 -0.0032 0.0065 ( 36.52%) 0.6043* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0079 -0.0211 4. (1.98448) BD ( 1) C 1 - N 18 ( 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 -0.2845 -0.0135 -0.4304 -0.0172 -0.7268 -0.0328 0.0108 0.0186 0.0281 -0.0048 0.0204 ( 66.88%) 0.8178* N 18 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2813 -0.0006 0.4089 0.0013 0.7070 -0.0008 0.0044 0.0083 0.0114 -0.0015 0.0092 5. (1.98996) BD ( 1) C 5 - H 6 ( 64.14%) 0.8009* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.8540 -0.0076 0.0027 0.0142 0.0174 -0.0227 -0.0021 0.0044 0.0001 0.0190 -0.0110 ( 35.86%) 0.5988* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0231 -0.0022 0.0033 6. (1.99102) BD ( 1) C 5 - H 7 ( 63.48%) 0.7968* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2971 0.0138 -0.4244 0.0209 -0.6830 -0.0117 0.0085 0.0116 0.0164 -0.0032 0.0065 ( 36.52%) 0.6043* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0079 0.0211 7. (1.98974) BD ( 1) C 5 - H 8 ( 63.66%) 0.7979* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.3162 0.0147 0.7954 -0.0010 0.0310 -0.0221 -0.0148 -0.0019 0.0049 -0.0124 -0.0110 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0062 -0.0221 0.0032 8. (1.98448) BD ( 1) C 5 - N 18 ( 33.12%) 0.5755* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2845 0.0135 0.4304 0.0172 -0.7268 -0.0328 -0.0108 0.0186 0.0281 0.0048 -0.0204 ( 66.88%) 0.8178* N 18 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2813 0.0006 -0.4089 -0.0013 0.7070 -0.0008 -0.0044 0.0083 0.0114 0.0015 -0.0092 9. (1.99104) BD ( 1) C 9 - H 10 ( 63.55%) 0.7972* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2521 -0.0239 -0.4133 0.0079 -0.7068 0.0116 0.0038 0.0067 0.0165 -0.0046 0.0133 ( 36.45%) 0.6037* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0113 0.0099 0.0177 10. (1.99104) BD ( 1) C 9 - H 11 ( 63.55%) 0.7972* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2521 -0.0239 -0.4133 0.0079 0.7068 -0.0116 0.0038 -0.0067 -0.0165 -0.0046 0.0133 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0113 0.0099 -0.0177 11. (1.98973) BD ( 1) C 9 - H 12 ( 63.81%) 0.7988* C 9 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2769 -0.0214 0.8106 -0.0158 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0178 -0.0110 ( 36.19%) 0.6015* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0115 -0.0201 0.0000 12. (1.98350) BD ( 1) C 9 - N 18 ( 33.36%) 0.5776* C 9 s( 20.56%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.8893 -0.0380 -0.0179 -0.0042 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0350 0.0207 ( 66.64%) 0.8163* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 0.8642 -0.0009 0.0236 -0.0042 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0151 0.0094 13. (1.97039) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.3138 0.0061 -0.3741 -0.0178 0.7066 -0.0193 0.0044 -0.0094 -0.0133 0.0001 0.0132 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0079 0.0130 -0.0180 14. (1.97039) BD ( 1) C 13 - H 15 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.3136 0.0061 -0.3741 -0.0178 -0.7067 0.0193 0.0044 0.0094 0.0133 0.0001 0.0132 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0079 0.0130 0.0180 15. (1.98886) BD ( 1) C 13 - C 16 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 0.8538 0.0035 -0.0061 -0.0164 0.0001 0.0000 0.0023 0.0000 0.0000 0.0229 -0.0126 ( 48.65%) 0.6975* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 -0.6914 0.0068 0.0321 -0.0143 -0.0001 0.0000 -0.0043 0.0000 0.0000 0.0163 -0.0105 16. (1.97746) BD ( 1) C 13 - N 18 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0205 0.0000 0.2705 0.0135 -0.8464 -0.0272 0.0000 0.0000 0.0164 0.0000 0.0000 0.0275 0.0197 ( 64.52%) 0.8033* N 18 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4906 0.0010 -0.0003 -0.3072 0.0037 0.8152 0.0022 0.0000 0.0000 0.0110 0.0000 0.0000 0.0127 0.0097 17. (1.99595) BD ( 1) C 16 - N 17 ( 42.68%) 0.6533* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.7184 0.0646 0.0033 -0.0050 0.0001 0.0000 0.0004 0.0000 0.0000 0.0133 -0.0084 ( 57.32%) 0.7571* N 17 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.7373 -0.0081 0.0345 -0.0005 -0.0001 0.0000 -0.0042 0.0000 0.0000 0.0517 -0.0303 18. (1.98640) BD ( 2) C 16 - N 17 ( 47.13%) 0.6865* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 0.0233 0.0025 0.0000 0.0000 ( 52.87%) 0.7271* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 -0.0637 0.0031 0.0000 0.0000 19. (1.96826) BD ( 3) C 16 - N 17 ( 49.36%) 0.7026* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 0.0210 -0.0024 0.9989 -0.0225 0.0000 0.0000 0.0202 0.0000 0.0000 -0.0009 -0.0011 ( 50.64%) 0.7116* N 17 s( 0.03%)p99.99( 99.57%)d15.36( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 0.0320 0.0017 0.9972 0.0153 0.0000 0.0000 -0.0634 0.0000 0.0000 -0.0051 -0.0003 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 9 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 23. (1.99915) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99940) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99965) CR ( 1) N 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99950) CR ( 1) N 18 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 27. (1.96784) LP ( 1) N 17 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 0.6704 -0.0274 -0.0096 -0.0017 0.0001 0.0000 0.0014 0.0000 0.0000 -0.0224 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 0.0102 0.4785 0.0126 0.6349 -0.0128 -0.5274 -0.0679 -0.0871 -0.0994 0.0099 0.2580 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0069 -0.0035 -0.0183 -0.7717 0.0137 0.5597 0.0004 -0.0313 0.0834 0.1505 -0.1045 0.2213 0.0131 30. (0.00149) RY*( 3) C 1 s( 59.58%)p 0.65( 38.82%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0156 0.1777 -0.0221 0.2798 -0.0378 0.5256 0.0192 0.0508 0.1018 -0.0339 0.0390 31. (0.00029) RY*( 4) C 1 s( 37.63%)p 1.56( 58.69%)d 0.10( 3.68%) 0.0000 0.0167 0.5869 0.1777 0.0107 -0.2396 0.0170 -0.3641 0.0291 -0.6290 0.0678 0.0707 0.1335 -0.0352 0.0900 32. (0.00002) RY*( 5) C 1 s( 0.36%)p 4.07( 1.48%)d99.99( 98.15%) 33. (0.00002) RY*( 6) C 1 s( 0.64%)p 5.10( 3.25%)d99.99( 96.11%) 34. (0.00002) RY*( 7) C 1 s( 3.02%)p 0.87( 2.62%)d31.20( 94.35%) 35. (0.00002) RY*( 8) C 1 s( 1.43%)p 3.32( 4.75%)d65.46( 93.81%) 36. (0.00002) RY*( 9) C 1 s( 3.68%)p 1.71( 6.28%)d24.48( 90.04%) 37. (0.00000) RY*(10) C 1 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 38. (0.00062) RY*( 1) H 2 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0062 0.0374 0.0170 39. (0.00006) RY*( 2) H 2 s( 0.13%)p99.99( 99.87%) 40. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 41. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 42. (0.00048) RY*( 1) H 3 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0084 0.0418 0.0118 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.25%)p99.99( 99.75%) 46. (0.00050) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0039 -0.0102 0.0408 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 0.0102 0.4784 0.0126 0.6349 0.0128 0.5273 -0.0679 0.0870 0.0995 0.0100 0.2580 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0070 -0.0035 -0.0183 -0.7717 0.0137 0.5597 -0.0004 0.0312 0.0834 -0.1505 0.1044 0.2213 0.0131 52. (0.00149) RY*( 3) C 5 s( 59.58%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0156 0.1778 -0.0221 0.2798 0.0378 -0.5256 0.0192 -0.0508 -0.1018 -0.0339 0.0391 53. (0.00029) RY*( 4) C 5 s( 37.63%)p 1.56( 58.69%)d 0.10( 3.68%) 0.0000 0.0167 0.5869 0.1777 0.0107 -0.2396 0.0170 -0.3640 -0.0291 0.6290 0.0678 -0.0707 -0.1336 -0.0352 0.0900 54. (0.00002) RY*( 5) C 5 s( 0.36%)p 4.07( 1.48%)d99.99( 98.15%) 55. (0.00002) RY*( 6) C 5 s( 0.64%)p 5.10( 3.25%)d99.99( 96.11%) 56. (0.00002) RY*( 7) C 5 s( 3.03%)p 0.87( 2.62%)d31.19( 94.35%) 57. (0.00002) RY*( 8) C 5 s( 1.43%)p 3.32( 4.75%)d65.54( 93.82%) 58. (0.00002) RY*( 9) C 5 s( 3.68%)p 1.71( 6.28%)d24.48( 90.05%) 59. (0.00000) RY*(10) C 5 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 60. (0.00062) RY*( 1) H 6 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0063 0.0374 -0.0170 61. (0.00006) RY*( 2) H 6 s( 0.13%)p99.99( 99.87%) 62. (0.00005) RY*( 3) H 6 s( 0.02%)p99.99( 99.98%) 63. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 64. (0.00050) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0039 -0.0102 -0.0408 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 68. (0.00048) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0084 0.0418 -0.0118 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.25%)p99.99( 99.75%) 72. (0.00309) RY*( 1) C 9 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0064 -0.0007 0.0027 0.0296 -0.0232 -0.9537 0.0000 0.0000 -0.2874 0.0000 0.0000 -0.0329 -0.0727 73. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.34%)d 0.11( 9.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.9503 0.0000 0.2960 0.0948 0.0000 0.0000 74. (0.00137) RY*( 3) C 9 s( 61.04%)p 0.61( 37.08%)d 0.03( 1.88%) 0.0000 -0.0071 0.7812 0.0068 0.0440 -0.6072 0.0025 -0.0086 0.0000 0.0000 -0.0095 0.0000 0.0000 0.1125 -0.0779 75. (0.00027) RY*( 4) C 9 s( 36.54%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5739 0.1891 -0.0351 0.7760 -0.0014 0.0373 0.0000 0.0000 -0.0261 0.0000 0.0000 0.1464 -0.0880 76. (0.00002) RY*( 5) C 9 s( 0.28%)p29.83( 8.33%)d99.99( 91.39%) 77. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 8.85%)d10.30( 91.15%) 78. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.87%)d99.99( 99.13%) 79. (0.00002) RY*( 8) C 9 s( 4.20%)p 0.09( 0.38%)d22.72( 95.42%) 80. (0.00001) RY*( 9) C 9 s( 2.10%)p 0.28( 0.59%)d46.30( 97.31%) 81. (0.00000) RY*(10) C 9 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 82. (0.00051) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0294 -0.0048 -0.0342 83. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00006) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 85. (0.00000) RY*( 4) H 10 s( 0.24%)p99.99( 99.76%) 86. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0294 -0.0048 0.0342 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00006) 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. (0.00046) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0205 0.0376 0.0000 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 94. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.9536 0.0000 0.0627 0.2928 0.0000 0.0000 95. (0.00323) RY*( 2) C 13 s( 0.72%)p99.99( 88.45%)d14.94( 10.83%) 0.0000 -0.0011 0.0799 0.0293 0.0027 0.9398 0.0201 -0.0287 0.0000 0.0000 0.2589 0.0000 0.0000 -0.1869 0.0796 96. (0.00182) RY*( 3) C 13 s( 87.78%)p 0.12( 10.35%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 0.0016 -0.1135 0.0322 -0.2994 0.0000 0.0000 0.1247 0.0000 0.0000 0.0358 -0.0426 97. (0.00064) RY*( 4) C 13 s( 1.69%)p30.68( 51.90%)d27.44( 46.41%) 0.0000 0.0128 0.1261 -0.0293 0.0044 -0.1463 -0.0055 0.7053 0.0000 0.0000 0.6340 0.0000 0.0001 0.1635 0.1881 98. (0.00038) RY*( 5) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0007 0.0100 -0.0261 -0.0006 0.9913 -0.1285 -0.0006 0.0000 99. (0.00037) RY*( 6) C 13 s( 8.29%)p 4.67( 38.67%)d 6.40( 53.03%) 0.0000 0.0090 0.2877 -0.0055 0.0187 0.0803 -0.0399 0.6151 0.0000 0.0001 -0.5513 -0.0011 0.0001 -0.4264 -0.2111 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.37( 10.30%)d99.99( 89.03%) 101. (0.00003) RY*( 8) C 13 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.50%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.94%)d10.18( 91.06%) 103. (0.00001) RY*(10) C 13 s( 3.48%)p 0.13( 0.44%)d27.64( 96.08%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1181 -0.0377 0.0700 105. (0.00005) RY*( 2) H 14 s( 1.78%)p55.18( 98.22%) 106. (0.00005) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 107. (0.00001) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00094) RY*( 1) H 15 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1181 -0.0377 -0.0700 109. (0.00005) RY*( 2) H 15 s( 1.78%)p55.18( 98.22%) 110. (0.00005) RY*( 3) H 15 s( 0.01%)p99.99( 99.99%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.01851) RY*( 1) C 16 s( 17.98%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 0.0628 -0.8998 -0.0080 0.0193 0.0000 -0.0001 -0.0142 0.0000 0.0000 0.0669 -0.0399 113. (0.00266) RY*( 2) C 16 s( 0.00%)p 1.00( 85.43%)d 0.17( 14.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0236 0.9240 0.0000 -0.3801 -0.0347 0.0000 -0.0001 114. (0.00211) RY*( 3) C 16 s( 15.14%)p 5.25( 79.45%)d 0.36( 5.41%) 0.0000 -0.0184 0.3817 0.0735 0.0214 0.1522 -0.0310 -0.8774 0.0000 0.0000 0.2257 0.0000 0.0000 0.0545 0.0127 115. (0.00086) RY*( 4) C 16 s( 67.55%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3203 0.0324 0.3298 0.0007 0.3278 0.0000 0.0001 -0.3106 0.0000 0.0000 -0.1039 -0.0027 116. (0.00009) RY*( 5) C 16 s( 66.82%)p 0.06( 4.05%)d 0.44( 29.13%) 117. (0.00003) RY*( 6) C 16 s( 0.00%)p 1.00( 6.99%)d13.30( 93.01%) 118. (0.00002) RY*( 7) C 16 s( 6.43%)p 2.08( 13.37%)d12.48( 80.21%) 119. (0.00002) RY*( 8) C 16 s( 22.25%)p 0.01( 0.15%)d 3.49( 77.60%) 120. (0.00001) RY*( 9) C 16 s( 0.00%)p 1.00( 7.63%)d12.11( 92.37%) 121. (0.00001) RY*(10) C 16 s( 3.77%)p 0.01( 0.04%)d25.54( 96.20%) 122. (0.00222) RY*( 1) N 17 s( 72.05%)p 0.38( 27.07%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 -0.0363 0.5013 -0.0010 0.1346 0.0000 0.0001 0.0457 0.0000 0.0000 -0.0713 0.0411 123. (0.00016) RY*( 2) N 17 s( 21.24%)p 2.90( 61.54%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1178 -0.0034 -0.7480 0.0009 0.2364 0.0000 -0.0001 0.0464 0.0001 0.0000 0.3545 -0.2107 124. (0.00002) RY*( 3) N 17 s( 6.60%)p12.61( 83.27%)d 1.53( 10.12%) 125. (0.00000) RY*( 4) N 17 s( 96.06%)p 0.04( 3.89%)d 0.00( 0.05%) 126. (0.00001) RY*( 5) N 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 127. (0.00000) RY*( 6) N 17 s( 0.08%)p34.28( 2.66%)d99.99( 97.27%) 128. (0.00000) RY*( 7) N 17 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 129. (0.00000) RY*( 8) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 130. (0.00001) RY*( 9) N 17 s( 3.09%)p 5.80( 17.92%)d25.56( 78.99%) 131. (0.00000) RY*(10) N 17 s( 0.80%)p 5.69( 4.56%)d99.99( 94.63%) 132. (0.00075) RY*( 1) N 18 s( 72.15%)p 0.10( 6.86%)d 0.29( 20.99%) 0.0000 0.0011 0.8494 -0.0029 0.0035 -0.2616 -0.0030 -0.0129 0.0000 0.0000 0.4382 0.0000 0.0000 0.0438 -0.1263 133. (0.00075) RY*( 2) N 18 s( 0.00%)p 1.00( 23.86%)d 3.19( 76.14%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0070 -0.4885 -0.0001 -0.4633 0.7394 0.0000 0.0001 134. (0.00068) RY*( 3) N 18 s( 14.27%)p 0.02( 0.22%)d 5.99( 85.51%) 0.0000 0.0008 0.3771 0.0225 -0.0029 0.0444 -0.0068 0.0126 0.0000 0.0000 -0.5299 0.0003 0.0000 0.2841 0.7026 135. (0.00065) RY*( 4) N 18 s( 0.00%)p 1.00( 10.08%)d 8.92( 89.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0163 -0.3170 0.0000 0.8836 0.3441 0.0000 -0.0004 136. (0.00061) RY*( 5) N 18 s( 5.22%)p 7.49( 39.12%)d10.65( 55.66%) 0.0000 0.0008 0.2257 -0.0361 0.0149 0.5767 0.0063 0.2415 0.0000 0.0002 -0.2859 -0.0002 0.0000 0.4201 -0.5462 137. (0.00057) RY*( 6) N 18 s( 6.32%)p 0.44( 2.76%)d14.38( 90.92%) 0.0000 0.0000 0.2506 0.0211 -0.0108 -0.1529 0.0187 -0.0609 0.0000 0.0000 -0.5963 -0.0001 -0.0001 -0.6816 -0.2985 138. (0.00040) RY*( 7) N 18 s( 1.65%)p32.42( 53.49%)d27.19( 44.86%) 0.0000 0.0004 0.1151 -0.0570 -0.0089 0.5873 -0.0067 0.4358 0.0000 0.0001 0.2832 0.0001 0.0000 -0.5171 0.3177 139. (0.00022) RY*( 8) N 18 s( 0.00%)p 1.00( 66.10%)d 0.51( 33.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0092 0.8130 0.0000 0.0662 0.5785 0.0000 0.0000 140. (0.00020) RY*( 9) N 18 s( 0.94%)p99.99( 97.20%)d 1.98( 1.86%) 0.0000 0.0031 0.0965 0.0097 -0.0038 0.4755 0.0003 -0.8637 0.0000 -0.0001 0.0923 0.0000 -0.0001 -0.0920 0.0402 141. (0.00001) RY*(10) N 18 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 142. (0.00556) BD*( 1) C 1 - H 2 ( 35.86%) 0.5988* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.8540 0.0076 -0.0027 -0.0142 0.0174 -0.0227 0.0021 0.0044 0.0001 -0.0190 0.0110 ( 64.14%) -0.8009* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0231 0.0022 0.0033 143. (0.00412) BD*( 1) C 1 - H 3 ( 36.34%) 0.6028* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.3162 -0.0147 -0.7954 0.0010 0.0310 -0.0221 0.0148 -0.0019 0.0049 0.0124 0.0110 ( 63.66%) -0.7979* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0062 0.0221 0.0032 144. (0.00444) 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 0.2971 -0.0138 0.4244 -0.0209 -0.6830 -0.0117 -0.0085 0.0116 0.0164 0.0032 -0.0065 ( 63.48%) -0.7968* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0079 0.0211 145. (0.01787) BD*( 1) C 1 - N 18 ( 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 -0.2845 -0.0135 -0.4304 -0.0172 -0.7268 -0.0328 0.0108 0.0186 0.0281 -0.0048 0.0204 ( 33.12%) -0.5755* N 18 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2813 -0.0006 0.4089 0.0013 0.7070 -0.0008 0.0044 0.0083 0.0114 -0.0015 0.0092 146. (0.00556) BD*( 1) C 5 - H 6 ( 35.86%) 0.5988* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.8540 0.0076 -0.0027 -0.0142 -0.0174 0.0227 0.0021 -0.0044 -0.0001 -0.0190 0.0110 ( 64.14%) -0.8009* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0231 0.0022 -0.0033 147. (0.00444) BD*( 1) C 5 - H 7 ( 36.52%) 0.6043* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2971 -0.0138 0.4244 -0.0209 0.6830 0.0117 -0.0085 -0.0116 -0.0164 0.0032 -0.0065 ( 63.48%) -0.7968* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0079 -0.0211 148. (0.00412) BD*( 1) C 5 - H 8 ( 36.34%) 0.6028* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.3162 -0.0147 -0.7954 0.0010 -0.0310 0.0221 0.0148 0.0019 -0.0049 0.0124 0.0110 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0062 0.0221 -0.0032 149. (0.01787) BD*( 1) C 5 - N 18 ( 66.88%) 0.8178* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2845 0.0135 0.4304 0.0172 -0.7268 -0.0328 -0.0108 0.0186 0.0281 0.0048 -0.0204 ( 33.12%) -0.5755* N 18 s( 25.35%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2813 0.0006 -0.4089 -0.0013 0.7070 -0.0008 -0.0044 0.0083 0.0114 0.0015 -0.0092 150. (0.00470) BD*( 1) C 9 - H 10 ( 36.45%) 0.6037* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2521 0.0239 0.4133 -0.0079 0.7068 -0.0116 -0.0038 -0.0067 -0.0165 0.0046 -0.0133 ( 63.55%) -0.7972* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0113 -0.0099 -0.0177 151. (0.00470) BD*( 1) C 9 - H 11 ( 36.45%) 0.6037* C 9 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2521 0.0239 0.4133 -0.0079 -0.7068 0.0116 -0.0038 0.0067 0.0165 0.0046 -0.0133 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0113 -0.0099 0.0177 152. (0.00406) BD*( 1) C 9 - H 12 ( 36.19%) 0.6015* C 9 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2769 0.0214 -0.8106 0.0158 0.0000 0.0000 0.0086 0.0000 0.0000 0.0178 0.0110 ( 63.81%) -0.7988* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0115 0.0201 0.0000 153. (0.01630) BD*( 1) C 9 - N 18 ( 66.64%) 0.8163* C 9 s( 20.56%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.8893 -0.0380 -0.0179 -0.0042 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0350 0.0207 ( 33.36%) -0.5776* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 0.8642 -0.0009 0.0236 -0.0042 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0151 0.0094 154. (0.01269) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.3138 -0.0061 0.3741 0.0178 -0.7066 0.0193 -0.0044 0.0094 0.0133 -0.0001 -0.0132 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0079 -0.0130 0.0180 155. (0.01269) BD*( 1) C 13 - H 15 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.3136 -0.0061 0.3741 0.0178 0.7067 -0.0193 -0.0044 -0.0094 -0.0133 -0.0001 -0.0132 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0079 -0.0130 -0.0180 156. (0.02336) BD*( 1) C 13 - C 16 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 -0.8538 -0.0035 0.0061 0.0164 -0.0001 0.0000 -0.0023 0.0000 0.0000 -0.0229 0.0126 ( 51.35%) -0.7166* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 0.6914 -0.0068 -0.0321 0.0143 0.0001 0.0000 0.0043 0.0000 0.0000 -0.0163 0.0105 157. (0.04335) BD*( 1) C 13 - N 18 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0205 0.0000 0.2705 0.0135 -0.8464 -0.0272 0.0000 0.0000 0.0164 0.0000 0.0000 0.0275 0.0197 ( 35.48%) -0.5956* N 18 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4906 0.0010 -0.0003 -0.3072 0.0037 0.8152 0.0022 0.0000 0.0000 0.0110 0.0000 0.0000 0.0127 0.0097 158. (0.00989) BD*( 1) C 16 - N 17 ( 57.32%) 0.7571* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.7184 0.0646 0.0033 -0.0050 0.0001 0.0000 0.0004 0.0000 0.0000 0.0133 -0.0084 ( 42.68%) -0.6533* N 17 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.7373 -0.0081 0.0345 -0.0005 -0.0001 0.0000 -0.0042 0.0000 0.0000 0.0517 -0.0303 159. (0.02867) BD*( 2) C 16 - N 17 ( 52.87%) 0.7271* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 0.0233 0.0025 0.0000 0.0000 ( 47.13%) -0.6865* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 -0.0637 0.0031 0.0000 0.0000 160. (0.01521) BD*( 3) C 16 - N 17 ( 50.64%) 0.7116* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 0.0210 -0.0024 0.9989 -0.0225 0.0000 0.0000 0.0202 0.0000 0.0000 -0.0009 -0.0011 ( 49.36%) -0.7026* N 17 s( 0.03%)p99.99( 99.57%)d15.36( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 0.0320 0.0017 0.9972 0.0153 0.0000 0.0000 -0.0634 0.0000 0.0000 -0.0051 -0.0003 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 ======================================================================================== 16. BD ( 1) C 13 - N 18 90.0 109.4 90.0 108.0 1.4 -- -- -- 17. BD ( 1) C 16 - N 17 90.0 358.9 90.0 359.9 1.0 90.0 177.4 1.5 18. BD ( 2) C 16 - N 17 90.0 358.9 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 16 - N 17 90.0 358.9 90.0 268.9 89.9 90.0 268.1 89.2 27. LP ( 1) N 17 -- -- 90.0 359.0 -- -- -- -- 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 /153. BD*( 1) C 9 - N 18 2.58 0.76 0.040 2. BD ( 1) C 1 - H 3 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 5 - N 18 2.59 0.77 0.040 4. BD ( 1) C 1 - N 18 / 50. RY*( 1) C 5 1.27 1.59 0.040 4. BD ( 1) C 1 - N 18 / 73. RY*( 2) C 9 0.95 1.60 0.035 4. BD ( 1) C 1 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 18 /147. BD*( 1) C 5 - H 7 1.01 1.19 0.031 4. BD ( 1) C 1 - N 18 /149. BD*( 1) C 5 - N 18 0.64 0.96 0.022 4. BD ( 1) C 1 - N 18 /150. BD*( 1) C 9 - H 10 1.06 1.18 0.032 4. BD ( 1) C 1 - N 18 /153. BD*( 1) C 9 - N 18 0.71 0.96 0.023 4. BD ( 1) C 1 - N 18 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 4. BD ( 1) C 1 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 5. BD ( 1) C 5 - H 6 /153. BD*( 1) C 9 - N 18 2.58 0.76 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 18 2.59 0.77 0.040 7. BD ( 1) C 5 - H 8 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 8. BD ( 1) C 5 - N 18 / 28. RY*( 1) C 1 1.27 1.59 0.040 8. BD ( 1) C 5 - N 18 / 73. RY*( 2) C 9 0.95 1.60 0.035 8. BD ( 1) C 5 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 8. BD ( 1) C 5 - N 18 /144. BD*( 1) C 1 - H 4 1.01 1.19 0.031 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 1 - N 18 0.64 0.96 0.022 8. BD ( 1) C 5 - N 18 /151. BD*( 1) C 9 - H 11 1.06 1.18 0.032 8. BD ( 1) C 5 - N 18 /153. BD*( 1) C 9 - N 18 0.71 0.96 0.023 8. BD ( 1) C 5 - N 18 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 8. BD ( 1) C 5 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 9. BD ( 1) C 9 - H 10 /145. BD*( 1) C 1 - N 18 2.55 0.77 0.040 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 5 - N 18 2.55 0.77 0.040 11. BD ( 1) C 9 - H 12 /157. BD*( 1) C 13 - N 18 2.64 0.74 0.040 12. BD ( 1) C 9 - N 18 / 29. RY*( 2) C 1 0.82 1.60 0.032 12. BD ( 1) C 9 - N 18 / 51. RY*( 2) C 5 0.82 1.60 0.032 12. BD ( 1) C 9 - N 18 / 95. RY*( 2) C 13 1.13 1.57 0.038 12. BD ( 1) C 9 - N 18 /142. BD*( 1) C 1 - H 2 1.05 1.20 0.032 12. BD ( 1) C 9 - N 18 /145. BD*( 1) C 1 - N 18 0.68 0.97 0.023 12. BD ( 1) C 9 - N 18 /146. BD*( 1) C 5 - H 6 1.05 1.20 0.032 12. BD ( 1) C 9 - N 18 /149. BD*( 1) C 5 - N 18 0.68 0.97 0.023 12. BD ( 1) C 9 - N 18 /156. BD*( 1) C 13 - C 16 1.59 1.18 0.039 12. BD ( 1) C 9 - N 18 /157. BD*( 1) C 13 - N 18 0.71 0.94 0.023 13. BD ( 1) C 13 - H 14 /113. RY*( 2) C 16 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /149. BD*( 1) C 5 - N 18 2.63 0.78 0.041 13. BD ( 1) C 13 - H 14 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /113. RY*( 2) C 16 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /145. BD*( 1) C 1 - N 18 2.63 0.78 0.041 14. BD ( 1) C 13 - H 15 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 15. BD ( 1) C 13 - C 16 /122. RY*( 1) N 17 2.55 2.46 0.071 15. BD ( 1) C 13 - C 16 /153. BD*( 1) C 9 - N 18 1.53 0.96 0.034 15. BD ( 1) C 13 - C 16 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /158. BD*( 1) C 16 - N 17 5.11 1.63 0.082 16. BD ( 1) C 13 - N 18 / 29. RY*( 2) C 1 0.86 1.60 0.033 16. BD ( 1) C 13 - N 18 / 51. RY*( 2) C 5 0.86 1.60 0.033 16. BD ( 1) C 13 - N 18 / 72. RY*( 1) C 9 1.30 1.60 0.041 16. BD ( 1) C 13 - N 18 /114. RY*( 3) C 16 0.61 1.62 0.028 16. BD ( 1) C 13 - N 18 /143. BD*( 1) C 1 - H 3 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /145. BD*( 1) C 1 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /148. BD*( 1) C 5 - H 8 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /149. BD*( 1) C 5 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /152. BD*( 1) C 9 - H 12 0.97 1.19 0.031 16. BD ( 1) C 13 - N 18 /158. BD*( 1) C 16 - N 17 2.05 1.64 0.052 16. BD ( 1) C 13 - N 18 /160. BD*( 3) C 16 - N 17 2.08 0.85 0.038 17. BD ( 1) C 16 - N 17 / 96. RY*( 3) C 13 0.54 2.41 0.032 17. BD ( 1) C 16 - N 17 /112. RY*( 1) C 16 1.17 1.74 0.040 17. BD ( 1) C 16 - N 17 /156. BD*( 1) C 13 - C 16 5.25 1.47 0.079 18. BD ( 2) C 16 - N 17 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 16 - N 17 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 16 - N 17 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 16 - N 17 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /157. BD*( 1) C 13 - N 18 6.39 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.62 10.81 0.073 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.54 10.76 0.068 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 0.62 10.81 0.073 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.53 10.76 0.068 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.54 10.76 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.54 10.77 0.068 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.54 10.77 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.55 10.76 0.069 23. CR ( 1) C 13 /104. RY*( 1) H 14 0.56 10.82 0.069 23. CR ( 1) C 13 /108. RY*( 1) H 15 0.56 10.82 0.069 23. CR ( 1) C 13 /112. RY*( 1) C 16 1.23 10.86 0.104 23. CR ( 1) C 13 /140. RY*( 9) N 18 0.74 11.12 0.081 23. CR ( 1) C 13 /158. BD*( 1) C 16 - N 17 3.56 11.06 0.177 24. CR ( 1) C 16 / 95. RY*( 2) C 13 1.10 10.92 0.098 24. CR ( 1) C 16 /122. RY*( 1) N 17 0.91 11.82 0.093 24. CR ( 1) C 16 /123. RY*( 2) N 17 0.85 11.40 0.088 24. CR ( 1) C 16 /158. BD*( 1) C 16 - N 17 0.74 10.99 0.081 25. CR ( 1) N 17 /112. RY*( 1) C 16 6.68 14.77 0.282 25. CR ( 1) N 17 /156. BD*( 1) C 13 - C 16 4.76 14.50 0.236 26. CR ( 1) N 18 / 30. RY*( 3) C 1 0.78 15.39 0.098 26. CR ( 1) N 18 / 52. RY*( 3) C 5 0.78 15.39 0.098 26. CR ( 1) N 18 / 74. RY*( 3) C 9 0.76 15.43 0.097 27. LP ( 1) N 17 /112. RY*( 1) C 16 16.69 1.20 0.127 27. LP ( 1) N 17 /116. RY*( 5) C 16 0.81 4.49 0.054 27. LP ( 1) N 17 /156. BD*( 1) C 13 - C 16 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 1.98996 -0.72016 153(v) 2. BD ( 1) C 1 - H 3 1.98974 -0.72132 157(v) 3. BD ( 1) C 1 - H 4 1.99102 -0.72199 149(v) 4. BD ( 1) C 1 - N 18 1.98448 -0.92019 50(v),94(v),150(v),147(v) 155(v),73(v),153(g),149(g) 157(g) 5. BD ( 1) C 5 - H 6 1.98996 -0.72017 153(v) 6. BD ( 1) C 5 - H 7 1.99102 -0.72199 145(v) 7. BD ( 1) C 5 - H 8 1.98974 -0.72133 157(v) 8. BD ( 1) C 5 - N 18 1.98448 -0.92019 28(v),94(v),151(v),144(v) 154(v),73(v),153(g),145(g) 157(g) 9. BD ( 1) C 9 - H 10 1.99104 -0.72680 145(v) 10. BD ( 1) C 9 - H 11 1.99104 -0.72680 149(v) 11. BD ( 1) C 9 - H 12 1.98973 -0.72526 157(v) 12. BD ( 1) C 9 - N 18 1.98350 -0.92284 156(v),95(v),142(v),146(v) 51(v),29(v),157(g),145(g) 149(g) 13. BD ( 1) C 13 - H 14 1.97039 -0.74004 159(v),158(v),149(v),113(v) 160(v),156(g) 14. BD ( 1) C 13 - H 15 1.97039 -0.74004 159(v),158(v),145(v),113(v) 160(v),156(g) 15. BD ( 1) C 13 - C 16 1.98886 -0.91561 158(g),122(v),153(v),154(g) 155(g) 16. BD ( 1) C 13 - N 18 1.97746 -0.92402 160(v),158(v),72(v),152(v) 143(v),148(v),29(v),51(v) 114(v),145(g),149(g) 17. BD ( 1) C 16 - N 17 1.99595 -1.21720 156(g),112(g),96(v) 18. BD ( 2) C 16 - N 17 1.98640 -0.50922 154(v),155(v) 19. BD ( 3) C 16 - N 17 1.96826 -0.50996 157(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99945 -10.30161 38(v),42(v),46(v) 21. CR ( 1) C 5 1.99945 -10.30161 60(v),68(v),64(v) 22. CR ( 1) C 9 1.99946 -10.30705 90(v),82(v),86(v) 23. CR ( 1) C 13 1.99915 -10.34253 158(v),112(v),140(v),104(v) 108(v) 24. CR ( 1) C 16 1.99940 -10.27373 95(v),122(v),123(v),158(g) 25. CR ( 1) N 17 1.99965 -14.25138 112(v),156(v) 26. CR ( 1) N 18 1.99950 -14.50021 30(v),52(v),74(v) 27. LP ( 1) N 17 1.96784 -0.68178 112(v),156(v),116(v) 28. RY*( 1) C 1 0.00309 0.66744 29. RY*( 2) C 1 0.00283 0.67221 30. RY*( 3) C 1 0.00149 0.89026 31. RY*( 4) C 1 0.00029 0.83114 32. RY*( 5) C 1 0.00002 1.99560 33. RY*( 6) C 1 0.00002 1.91516 34. RY*( 7) C 1 0.00002 2.02526 35. RY*( 8) C 1 0.00002 2.18465 36. RY*( 9) C 1 0.00002 2.07609 37. RY*( 10) C 1 0.00000 3.83414 38. RY*( 1) H 2 0.00062 0.50560 39. RY*( 2) H 2 0.00006 2.18104 40. RY*( 3) H 2 0.00005 2.16971 41. RY*( 4) H 2 0.00001 2.75524 42. RY*( 1) H 3 0.00048 0.46260 43. RY*( 2) H 3 0.00005 2.16545 44. RY*( 3) H 3 0.00005 2.14716 45. RY*( 4) H 3 0.00000 2.76639 46. RY*( 1) H 4 0.00050 0.46292 47. RY*( 2) H 4 0.00005 2.16177 48. RY*( 3) H 4 0.00005 2.14903 49. RY*( 4) H 4 0.00000 2.76598 50. RY*( 1) C 5 0.00309 0.66743 51. RY*( 2) C 5 0.00283 0.67219 52. RY*( 3) C 5 0.00149 0.89025 53. RY*( 4) C 5 0.00029 0.83115 54. RY*( 5) C 5 0.00002 1.99563 55. RY*( 6) C 5 0.00002 1.91514 56. RY*( 7) C 5 0.00002 2.02530 57. RY*( 8) C 5 0.00002 2.18460 58. RY*( 9) C 5 0.00002 2.07607 59. RY*( 10) C 5 0.00000 3.83414 60. RY*( 1) H 6 0.00062 0.50558 61. RY*( 2) H 6 0.00006 2.18102 62. RY*( 3) H 6 0.00005 2.16970 63. RY*( 4) H 6 0.00001 2.75526 64. RY*( 1) H 7 0.00050 0.46292 65. RY*( 2) H 7 0.00005 2.16177 66. RY*( 3) H 7 0.00005 2.14902 67. RY*( 4) H 7 0.00000 2.76598 68. RY*( 1) H 8 0.00048 0.46260 69. RY*( 2) H 8 0.00005 2.16544 70. RY*( 3) H 8 0.00005 2.14715 71. RY*( 4) H 8 0.00000 2.76639 72. RY*( 1) C 9 0.00309 0.67158 73. RY*( 2) C 9 0.00304 0.67770 74. RY*( 3) C 9 0.00137 0.93131 75. RY*( 4) C 9 0.00027 0.82951 76. RY*( 5) C 9 0.00002 1.88111 77. RY*( 6) C 9 0.00001 1.86965 78. RY*( 7) C 9 0.00001 2.13142 79. RY*( 8) C 9 0.00002 2.10212 80. RY*( 9) C 9 0.00001 2.13804 81. RY*( 10) C 9 0.00000 3.86300 82. RY*( 1) H 10 0.00051 0.46156 83. RY*( 2) H 10 0.00005 2.14609 84. RY*( 3) H 10 0.00006 2.15969 85. RY*( 4) H 10 0.00000 2.75738 86. RY*( 1) H 11 0.00051 0.46156 87. RY*( 2) H 11 0.00005 2.14609 88. RY*( 3) H 11 0.00006 2.15969 89. RY*( 4) H 11 0.00000 2.75738 90. RY*( 1) H 12 0.00046 0.45762 91. RY*( 2) H 12 0.00005 2.15429 92. RY*( 3) H 12 0.00006 2.15931 93. RY*( 4) H 12 0.00000 2.76443 94. RY*( 1) C 13 0.00384 0.88518 95. RY*( 2) C 13 0.00323 0.64916 96. RY*( 3) C 13 0.00182 1.19143 97. RY*( 4) C 13 0.00064 1.18696 98. RY*( 5) C 13 0.00038 1.94411 99. RY*( 6) C 13 0.00037 1.33232 100. RY*( 7) C 13 0.00004 1.99917 101. RY*( 8) C 13 0.00003 4.09606 102. RY*( 9) C 13 0.00001 1.97681 103. RY*( 10) C 13 0.00001 1.99135 104. RY*( 1) H 14 0.00094 0.47820 105. RY*( 2) H 14 0.00005 2.16392 106. RY*( 3) H 14 0.00005 2.18617 107. RY*( 4) H 14 0.00001 2.74344 108. RY*( 1) H 15 0.00094 0.47820 109. RY*( 2) H 15 0.00005 2.16394 110. RY*( 3) H 15 0.00005 2.18617 111. RY*( 4) H 15 0.00001 2.74344 112. RY*( 1) C 16 0.01851 0.52134 113. RY*( 2) C 16 0.00266 0.70700 114. RY*( 3) C 16 0.00211 0.69737 115. RY*( 4) C 16 0.00086 0.93524 116. RY*( 5) C 16 0.00009 3.80471 117. RY*( 6) C 16 0.00003 1.72054 118. RY*( 7) C 16 0.00002 2.01406 119. RY*( 8) C 16 0.00002 2.54462 120. RY*( 9) C 16 0.00001 1.86768 121. RY*( 10) C 16 0.00001 1.83892 122. RY*( 1) N 17 0.00222 1.54153 123. RY*( 2) N 17 0.00016 1.12187 124. RY*( 3) N 17 0.00002 0.98121 125. RY*( 4) N 17 0.00000 3.82187 126. RY*( 5) N 17 0.00001 0.64922 127. RY*( 6) N 17 0.00000 1.66221 128. RY*( 7) N 17 0.00000 1.72674 129. RY*( 8) N 17 0.00000 1.57985 130. RY*( 9) N 17 0.00001 1.83734 131. RY*( 10) N 17 0.00000 1.65082 132. RY*( 1) N 18 0.00075 1.51336 133. RY*( 2) N 18 0.00075 1.57136 134. RY*( 3) N 18 0.00068 1.72019 135. RY*( 4) N 18 0.00065 1.94763 136. RY*( 5) N 18 0.00061 1.72856 137. RY*( 6) N 18 0.00057 2.03323 138. RY*( 7) N 18 0.00040 1.26647 139. RY*( 8) N 18 0.00022 1.12508 140. RY*( 9) N 18 0.00020 0.77789 141. RY*( 10) N 18 0.00001 3.81913 142. BD*( 1) C 1 - H 2 0.00556 0.27691 143. BD*( 1) C 1 - H 3 0.00412 0.26936 144. BD*( 1) C 1 - H 4 0.00444 0.26689 145. BD*( 1) C 1 - N 18 0.01787 0.04448 146. BD*( 1) C 5 - H 6 0.00556 0.27691 147. BD*( 1) C 5 - H 7 0.00444 0.26689 148. BD*( 1) C 5 - H 8 0.00412 0.26936 149. BD*( 1) C 5 - N 18 0.01787 0.04448 150. BD*( 1) C 9 - H 10 0.00470 0.26293 151. BD*( 1) C 9 - H 11 0.00470 0.26293 152. BD*( 1) C 9 - H 12 0.00406 0.26668 153. BD*( 1) C 9 - N 18 0.01630 0.04347 154. BD*( 1) C 13 - H 14 0.01269 0.24914 155. BD*( 1) C 13 - H 15 0.01269 0.24914 156. BD*( 1) C 13 - C 16 0.02336 0.25338 157. BD*( 1) C 13 - N 18 0.04335 0.01911 158. BD*( 1) C 16 - N 17 0.00989 0.71765 159. BD*( 2) C 16 - N 17 0.02867 -0.07051 160. BD*( 3) C 16 - N 17 0.01521 -0.07047 ------------------------------- Total Lewis 53.68732 ( 99.4210%) Valence non-Lewis 0.23959 ( 0.4437%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-30-8-1\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\18-Oc t-2012\0\\# rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\ \NMe3CH2CN Energy\\1,1\C,0,0.19177975,0.62585193,1.23726732\H,0,1.2813 0155,0.64192165,1.23379494\H,0,-0.20037628,1.64238234,1.21518648\H,0,- 0.17577988,0.10145807,2.11986898\C,0,0.19176258,0.6258343,-1.23739801\ H,0,1.28128289,0.64195941,-1.23391528\H,0,-0.17576215,0.10139374,-2.11 998655\H,0,-0.20044358,1.64234631,-1.21535573\C,0,-1.80628184,-0.13625 003,-0.00004618\H,0,-2.14921353,-0.65614718,-0.89505597\H,0,-2.1492005 7,-0.65617218,0.89495428\H,0,-2.17713624,0.8884212,-0.00003004\C,0,0.2 1267008,-1.53736147,-0.00003688\H,0,-0.18806727,-2.03278864,0.88866415 \H,0,-0.18785916,-2.03274601,-0.88885561\C,0,1.67139102,-1.59563333,0. 00014254\N,0,2.83077114,-1.61884929,0.00027356\N,0,-0.29520806,-0.0977 7067,-0.00005584\\Version=EM64L-G09RevC.01\HF=-306.3937847\RMSD=3.780e -09\Dipole=-2.150236,0.720311,-0.000239\Quadrupole=-4.4429854,2.282413 2,2.1605722,3.2237359,-0.0006285,0.0003427\PG=C01 [X(C5H11N2)]\\@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 3 minutes 3.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 15:28:23 2012.