Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66386/Gau-9793.inp -scrdir=/home/scan-user-1/run/66386/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9794. 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 21-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2966592.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-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)+ MO ecm10 --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.58576 -0.88684 1.23746 H 0.65849 -0.25028 2.11985 H -0.36339 -1.42203 1.23459 H 1.4163 -1.59196 1.21505 C 0.58561 -0.8869 -1.23741 C 1.975 0.73896 -0.0001 H 0.65826 -0.2504 -2.11984 H 1.41613 -1.59204 -1.21504 H -0.36356 -1.42207 -1.23441 H 2.79161 0.01739 -0.00014 H 2.02713 1.35973 -0.89503 H 2.02724 1.35977 0.8948 C -0.46835 1.00218 0.00004 H -0.35391 1.62888 -0.88877 H -0.35389 1.62883 0.88888 N 0.66692 -0.01859 0. C -1.77675 0.35461 0.00003 N -2.80521 -0.1811 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585756 -0.886838 1.237463 2 1 0 0.658486 -0.250284 2.119849 3 1 0 -0.363390 -1.422033 1.234585 4 1 0 1.416302 -1.591956 1.215048 5 6 0 0.585605 -0.886900 -1.237409 6 6 0 1.974998 0.738957 -0.000098 7 1 0 0.658261 -0.250395 -2.119837 8 1 0 1.416132 -1.592042 -1.215044 9 1 0 -0.363557 -1.422066 -1.234405 10 1 0 2.791612 0.017392 -0.000137 11 1 0 2.027127 1.359733 -0.895029 12 1 0 2.027242 1.359765 0.894804 13 6 0 -0.468348 1.002176 0.000037 14 1 0 -0.353905 1.628878 -0.888770 15 1 0 -0.353893 1.628832 0.888875 16 7 0 0.666923 -0.018587 0.000000 17 6 0 -1.776746 0.354605 0.000030 18 7 0 -2.805211 -0.181102 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090457 0.000000 3 H 1.089642 1.789111 0.000000 4 H 1.089725 1.786906 1.787893 0.000000 5 C 2.474872 3.417861 2.701428 2.683600 0.000000 6 C 2.470781 2.684395 3.415023 2.687355 2.470782 7 H 3.417862 4.239686 3.697114 3.673673 1.090457 8 H 2.683585 3.673671 3.032538 2.430092 1.089725 9 H 2.701443 3.697116 2.468990 3.032587 1.089642 10 H 2.686091 3.019308 3.681103 2.440933 2.686085 11 H 3.416454 3.681688 4.241232 3.679402 2.691202 12 H 2.691194 2.442639 3.683609 3.031248 3.416454 13 C 2.492134 2.707769 2.722483 3.428947 2.492127 14 H 3.425297 3.688899 3.717094 4.234791 2.708019 15 H 2.707961 2.463998 3.070405 3.689642 3.425296 16 N 1.513857 2.132490 2.134340 2.124477 1.513856 17 C 2.941741 3.284795 2.584211 3.932038 2.941648 18 N 3.678051 4.061501 3.004434 4.613898 3.677899 6 7 8 9 10 6 C 0.000000 7 H 2.684382 0.000000 8 H 2.687375 1.786907 0.000000 9 H 3.415022 1.789110 1.787893 0.000000 10 H 1.089731 3.019276 2.440947 3.681107 0.000000 11 H 1.090404 2.442634 3.031287 3.683606 1.785259 12 H 1.090404 3.681683 3.679413 4.241231 1.785258 13 C 2.457483 2.707776 3.428944 2.722458 3.405457 14 H 2.646788 2.464077 3.689690 3.070475 3.644288 15 H 2.646863 3.688943 4.234796 3.717041 3.644350 16 N 1.511600 2.132491 2.124478 2.134338 2.124994 17 C 3.771381 3.284680 3.931960 2.584085 4.580787 18 N 4.867947 4.061294 4.613762 3.004230 5.600342 11 12 13 14 15 11 H 0.000000 12 H 1.789833 0.000000 13 C 2.675142 2.675154 0.000000 14 H 2.396204 2.987209 1.093540 0.000000 15 H 2.987304 2.396297 1.093541 1.777645 0.000000 16 N 2.133307 2.133307 1.526695 2.132169 2.132171 17 C 4.034955 4.035009 1.459881 2.106707 2.106706 18 N 5.150410 5.150492 2.619366 3.174086 3.174104 16 17 18 16 N 0.000000 17 C 2.472001 0.000000 18 N 3.475935 1.159622 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585756 -0.886838 1.237463 2 1 0 0.658486 -0.250284 2.119849 3 1 0 -0.363390 -1.422033 1.234585 4 1 0 1.416302 -1.591956 1.215048 5 6 0 0.585605 -0.886900 -1.237409 6 6 0 1.974998 0.738957 -0.000098 7 1 0 0.658261 -0.250395 -2.119837 8 1 0 1.416132 -1.592042 -1.215044 9 1 0 -0.363557 -1.422066 -1.234405 10 1 0 2.791612 0.017392 -0.000137 11 1 0 2.027127 1.359733 -0.895029 12 1 0 2.027242 1.359765 0.894804 13 6 0 -0.468348 1.002176 0.000037 14 1 0 -0.353905 1.628878 -0.888770 15 1 0 -0.353893 1.628832 0.888875 16 7 0 0.666923 -0.018587 0.000000 17 6 0 -1.776746 0.354605 0.000030 18 7 0 -2.805211 -0.181102 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764092 1.7566027 1.7398256 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9059154960 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=85286740. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770617 A.U. after 14 cycles Convg = 0.2964D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66834 -14.51517 -10.47141 -10.42987 -10.42454 Alpha occ. eigenvalues -- -10.42453 -10.40309 -1.21465 -1.07878 -0.97238 Alpha occ. eigenvalues -- -0.94003 -0.93738 -0.83531 -0.74398 -0.72367 Alpha occ. eigenvalues -- -0.71778 -0.66919 -0.65227 -0.61721 -0.60852 Alpha occ. eigenvalues -- -0.60031 -0.59333 -0.59178 -0.59113 -0.52556 Alpha occ. eigenvalues -- -0.50893 -0.50049 Alpha virt. eigenvalues -- -0.18186 -0.14118 -0.12385 -0.08296 -0.07805 Alpha virt. eigenvalues -- -0.07104 -0.06115 -0.04152 -0.03686 -0.03555 Alpha virt. eigenvalues -- -0.02102 -0.02014 -0.01678 0.00423 0.01268 Alpha virt. eigenvalues -- 0.02377 0.03356 0.03899 0.17195 0.27892 Alpha virt. eigenvalues -- 0.27961 0.28841 0.29387 0.34993 0.36060 Alpha virt. eigenvalues -- 0.39376 0.41901 0.44262 0.47135 0.49025 Alpha virt. eigenvalues -- 0.51998 0.52649 0.54759 0.57845 0.58817 Alpha virt. eigenvalues -- 0.60934 0.61924 0.63659 0.64210 0.66890 Alpha virt. eigenvalues -- 0.68190 0.68248 0.69542 0.71480 0.72659 Alpha virt. eigenvalues -- 0.73279 0.74517 0.77622 0.77833 0.80153 Alpha virt. eigenvalues -- 0.81863 0.82386 0.99762 1.02749 1.09783 Alpha virt. eigenvalues -- 1.24653 1.25277 1.26099 1.26316 1.29063 Alpha virt. eigenvalues -- 1.30700 1.34488 1.37108 1.45163 1.52364 Alpha virt. eigenvalues -- 1.55013 1.59994 1.60939 1.61376 1.63373 Alpha virt. eigenvalues -- 1.65744 1.66724 1.68688 1.68972 1.76401 Alpha virt. eigenvalues -- 1.77197 1.81554 1.82012 1.82649 1.83819 Alpha virt. eigenvalues -- 1.86021 1.86798 1.89071 1.89083 1.90518 Alpha virt. eigenvalues -- 1.90862 1.92023 1.94658 1.97158 2.07532 Alpha virt. eigenvalues -- 2.10267 2.11237 2.16841 2.20411 2.21354 Alpha virt. eigenvalues -- 2.31451 2.38769 2.40795 2.43288 2.43650 Alpha virt. eigenvalues -- 2.45538 2.46552 2.47907 2.49435 2.53349 Alpha virt. eigenvalues -- 2.61609 2.65560 2.67035 2.67459 2.71163 Alpha virt. eigenvalues -- 2.71224 2.73171 2.76826 2.80021 2.94401 Alpha virt. eigenvalues -- 2.99813 3.03127 3.03360 3.15003 3.19419 Alpha virt. eigenvalues -- 3.20228 3.21968 3.22347 3.23267 3.29887 Alpha virt. eigenvalues -- 3.31091 3.90466 3.97324 4.09722 4.30695 Alpha virt. eigenvalues -- 4.32291 4.33553 4.54450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66834 -14.51517 -10.47141 -10.42987 -10.42454 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.75409 2 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03813 3 2PX 0.00002 0.00000 0.00008 -0.00012 0.00006 4 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00038 5 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00064 6 3S -0.00024 0.00011 0.00171 0.00150 -0.01289 7 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00001 8 3PY -0.00003 0.00003 0.00119 0.00095 -0.00007 9 3PZ 0.00008 -0.00002 -0.00020 -0.00015 0.00157 10 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00661 11 4YY 0.00010 -0.00001 -0.00007 -0.00006 -0.00663 12 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00678 13 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 14 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 15 4YZ -0.00014 0.00000 -0.00006 -0.00005 0.00005 16 2 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 17 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00149 18 3PX 0.00000 0.00000 0.00006 -0.00008 0.00002 19 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00012 20 3PZ 0.00005 0.00000 0.00002 0.00002 0.00008 21 3 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00004 22 2S -0.00001 -0.00004 -0.00035 0.00077 0.00223 23 3PX -0.00002 -0.00001 0.00007 0.00003 -0.00010 24 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00006 25 3PZ 0.00004 0.00000 0.00001 0.00001 -0.00009 26 4 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00005 27 2S -0.00003 0.00001 0.00063 -0.00039 0.00218 28 3PX 0.00001 0.00000 -0.00003 -0.00007 0.00009 29 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 30 3PZ 0.00004 0.00000 0.00000 0.00000 -0.00009 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.64616 32 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03275 33 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00005 34 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00031 35 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00057 36 3S -0.00024 0.00011 0.00171 0.00150 0.01135 37 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00001 38 3PY -0.00003 0.00003 0.00119 0.00095 -0.00009 39 3PZ -0.00008 0.00002 0.00020 0.00015 0.00159 40 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00563 41 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00565 42 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00582 43 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 44 4XZ 0.00001 0.00000 -0.00004 0.00006 0.00000 45 4YZ 0.00014 0.00000 0.00006 0.00005 0.00004 46 6 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00009 47 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00004 48 2PX -0.00024 0.00000 0.00007 -0.00083 0.00000 49 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 51 3S -0.00008 -0.00002 0.00035 -0.01613 0.00017 52 3PX -0.00001 0.00000 -0.00008 0.00153 -0.00003 53 3PY 0.00004 0.00001 0.00051 0.00048 -0.00009 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00159 55 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00001 56 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00001 57 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00001 58 4XY 0.00013 0.00000 -0.00008 -0.00009 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 61 7 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 62 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00116 63 3PX 0.00000 0.00000 0.00006 -0.00008 -0.00001 64 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00011 65 3PZ -0.00005 0.00000 -0.00002 -0.00002 0.00007 66 8 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00007 67 2S -0.00003 0.00001 0.00063 -0.00039 -0.00196 68 3PX 0.00001 0.00000 -0.00003 -0.00007 -0.00007 69 3PY -0.00004 0.00000 0.00001 -0.00006 0.00008 70 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00009 71 9 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00006 72 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00202 73 3PX -0.00002 -0.00001 0.00007 0.00003 0.00008 74 3PY -0.00003 0.00000 -0.00009 0.00001 0.00006 75 3PZ -0.00004 0.00000 -0.00001 -0.00001 -0.00010 76 10 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00002 77 2S -0.00003 0.00001 0.00016 0.00227 -0.00005 78 3PX 0.00006 0.00000 -0.00001 0.00008 0.00000 79 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00014 82 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 83 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 84 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00005 85 3PZ -0.00001 0.00000 -0.00002 -0.00016 -0.00002 86 12 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 87 2S -0.00004 0.00000 -0.00039 0.00250 -0.00071 88 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 89 3PY 0.00003 0.00000 -0.00002 0.00008 0.00005 90 3PZ 0.00001 0.00000 0.00002 0.00016 -0.00003 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00005 93 2PX 0.00019 -0.00022 0.00009 -0.00013 0.00000 94 2PY -0.00016 -0.00012 -0.00079 -0.00004 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-0.042363 -0.045861 14 H 0.003575 0.000015 0.000104 -0.000144 -0.002909 -0.002243 15 H -0.002909 0.003115 -0.000258 -0.000047 0.003575 -0.002243 16 N 0.229802 -0.029749 -0.027975 -0.028178 0.229803 0.234955 17 C -0.005732 -0.001196 0.009708 0.000176 -0.005733 0.004179 18 N -0.001592 -0.000019 0.002236 0.000025 -0.001593 -0.000043 7 8 9 10 11 12 1 C 0.003664 -0.003300 -0.002670 -0.003004 0.003737 -0.002939 2 H -0.000188 0.000031 0.000028 -0.000381 0.000012 0.003113 3 H 0.000028 -0.000364 0.002647 -0.000007 -0.000174 0.000025 4 H 0.000031 0.003292 -0.000364 0.002962 0.000031 -0.000403 5 C 0.388592 0.389955 0.387875 -0.003004 -0.002939 0.003737 6 C -0.002731 -0.002936 0.003513 0.391930 0.389357 0.389357 7 H 0.497774 -0.022788 -0.021625 -0.000381 0.003113 0.000012 8 H -0.022788 0.490845 -0.020523 0.002962 -0.000403 0.000031 9 H -0.021625 -0.020523 0.469100 -0.000007 0.000025 -0.000174 10 H -0.000381 0.002962 -0.000007 0.488258 -0.022243 -0.022244 11 H 0.003113 -0.000403 0.000025 -0.022243 0.495975 -0.023102 12 H 0.000012 0.000031 -0.000174 -0.022244 -0.023102 0.495976 13 C -0.001309 0.003879 -0.006133 0.003615 -0.003098 -0.003097 14 H 0.003114 -0.000047 -0.000258 -0.000018 0.003451 -0.000470 15 H 0.000015 -0.000144 0.000104 -0.000018 -0.000470 0.003450 16 N -0.029749 -0.028178 -0.027976 -0.028050 -0.028725 -0.028725 17 C -0.001197 0.000176 0.009710 -0.000215 0.000126 0.000126 18 N -0.000019 0.000025 0.002238 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 C -0.042361 0.003575 -0.002909 0.229802 -0.005732 -0.001592 2 H -0.001310 0.000015 0.003115 -0.029749 -0.001196 -0.000019 3 H -0.006132 0.000104 -0.000258 -0.027975 0.009708 0.002236 4 H 0.003879 -0.000144 -0.000047 -0.028178 0.000176 0.000025 5 C -0.042363 -0.002909 0.003575 0.229803 -0.005733 -0.001593 6 C -0.045861 -0.002243 -0.002243 0.234955 0.004179 -0.000043 7 H -0.001309 0.003114 0.000015 -0.029749 -0.001197 -0.000019 8 H 0.003879 -0.000047 -0.000144 -0.028178 0.000176 0.000025 9 H -0.006133 -0.000258 0.000104 -0.027976 0.009710 0.002238 10 H 0.003615 -0.000018 -0.000018 -0.028050 -0.000215 0.000000 11 H -0.003098 0.003451 -0.000470 -0.028725 0.000126 0.000001 12 H -0.003097 -0.000470 0.003450 -0.028725 0.000126 0.000001 13 C 5.056547 0.386203 0.386199 0.221361 0.258897 -0.080155 14 H 0.386203 0.471596 -0.020923 -0.030996 -0.029239 -0.000371 15 H 0.386199 -0.020923 0.471597 -0.030995 -0.029236 -0.000371 16 N 0.221361 -0.030996 -0.030995 6.853183 -0.037606 -0.001103 17 C 0.258897 -0.029239 -0.029236 -0.037606 4.680683 0.792181 18 N -0.080155 -0.000371 -0.000371 -0.001103 0.792181 6.683015 Mulliken atomic charges: 1 1 C -0.208183 2 H 0.183641 3 H 0.204486 4 H 0.187487 5 C -0.208184 6 C -0.194355 7 H 0.183642 8 H 0.187486 9 H 0.204488 10 H 0.189844 11 H 0.185324 12 H 0.185324 13 C -0.088760 14 H 0.219560 15 H 0.219559 16 N -0.411098 17 C 0.354194 18 N -0.394456 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367432 5 C 0.367432 6 C 0.366138 13 C 0.350358 16 N -0.411098 17 C 0.354194 18 N -0.394456 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.1602 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6734 Y= 1.0122 Z= 0.0000 Tot= 5.7630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9000 YY= -33.6699 ZZ= -34.6180 XY= -1.8544 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5040 YY= 2.7261 ZZ= 1.7780 XY= -1.8544 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0269 YYY= 1.2408 ZZZ= 0.0003 XYY= 5.5361 XXY= 5.1643 XXZ= 0.0000 XZZ= 5.7465 YZZ= -0.9962 YYZ= -0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1218 YYYY= -189.5960 ZZZZ= -178.0736 XXXY= -9.8027 XXXZ= -0.0016 YYYX= -3.1210 YYYZ= 0.0001 ZZZX= 0.0010 ZZZY= -0.0002 XXYY= -126.8860 XXZZ= -134.7153 YYZZ= -55.9491 XXYZ= -0.0004 YYXZ= -0.0001 ZZXY= -0.0443 N-N= 3.159059154960D+02 E-N=-1.330070722981D+03 KE= 3.033939970346D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668341 21.960818 2 O -14.515171 21.963301 3 O -10.471411 15.887323 4 O -10.429871 15.884227 5 O -10.424544 15.884840 6 O -10.424535 15.882901 7 O -10.403094 15.874281 8 O -1.214653 1.767751 9 O -1.078777 2.253399 10 O -0.972385 1.571562 11 O -0.940033 1.425697 12 O -0.937384 1.421718 13 O -0.835308 1.536375 14 O -0.743978 1.384111 15 O -0.723671 1.201350 16 O -0.717782 1.173986 17 O -0.669194 1.321495 18 O -0.652266 1.056776 19 O -0.617210 1.176850 20 O -0.608523 1.206201 21 O -0.600312 1.270262 22 O -0.593332 1.181382 23 O -0.591775 1.246114 24 O -0.591129 1.178708 25 O -0.525565 2.046893 26 O -0.508930 1.479477 27 O -0.500490 1.459200 28 V -0.181863 1.691569 29 V -0.141181 1.515407 30 V -0.123853 1.241165 31 V -0.082963 1.576501 32 V -0.078053 1.435035 33 V -0.071037 1.594114 34 V -0.061149 1.450661 35 V -0.041516 1.283434 36 V -0.036857 1.204956 37 V -0.035554 1.382807 38 V -0.021021 0.989763 39 V -0.020141 1.154850 40 V -0.016785 1.453016 41 V 0.004226 1.341253 42 V 0.012684 1.884974 43 V 0.023772 1.117874 44 V 0.033561 1.131628 45 V 0.038987 1.695906 46 V 0.171954 1.422302 47 V 0.278922 1.736951 48 V 0.279607 1.763503 49 V 0.288409 1.831227 50 V 0.293868 1.791165 51 V 0.349928 2.151216 52 V 0.360598 2.219197 53 V 0.393759 2.047267 54 V 0.419014 1.876659 55 V 0.442620 1.889426 56 V 0.471348 2.235290 57 V 0.490246 2.239170 58 V 0.519981 1.883046 59 V 0.526492 2.608018 60 V 0.547589 2.502916 61 V 0.578446 2.328843 62 V 0.588167 2.404324 63 V 0.609336 2.542078 64 V 0.619238 2.195461 65 V 0.636586 2.376618 66 V 0.642098 2.202255 67 V 0.668899 2.490536 68 V 0.681897 2.117649 69 V 0.682478 2.231492 70 V 0.695422 2.260946 71 V 0.714801 2.541056 72 V 0.726586 2.381265 73 V 0.732785 2.465868 74 V 0.745173 2.343596 75 V 0.776223 2.508585 76 V 0.778330 2.644880 77 V 0.801526 2.416388 78 V 0.818634 3.492136 79 V 0.823864 2.293033 80 V 0.997617 2.417430 81 V 1.027492 2.362089 82 V 1.097832 2.725275 83 V 1.246534 2.456568 84 V 1.252772 2.639402 85 V 1.260991 2.518821 86 V 1.263158 2.563914 87 V 1.290626 2.562825 88 V 1.306995 2.577883 89 V 1.344881 2.648132 90 V 1.371078 2.654136 91 V 1.451631 2.819767 92 V 1.523639 2.940714 93 V 1.550132 3.162493 94 V 1.599940 3.233685 95 V 1.609394 3.163559 96 V 1.613761 3.153591 97 V 1.633735 2.951330 98 V 1.657436 3.337234 99 V 1.667242 3.286303 100 V 1.686875 3.373677 101 V 1.689725 3.091217 102 V 1.764011 3.075245 103 V 1.771972 3.178192 104 V 1.815538 2.887037 105 V 1.820121 3.056959 106 V 1.826493 2.875804 107 V 1.838189 3.140332 108 V 1.860214 3.205130 109 V 1.867984 3.299347 110 V 1.890714 3.233907 111 V 1.890834 3.395891 112 V 1.905181 3.366406 113 V 1.908621 3.385569 114 V 1.920228 3.184801 115 V 1.946577 3.322015 116 V 1.971584 3.582375 117 V 2.075321 3.269797 118 V 2.102668 3.507991 119 V 2.112374 3.502533 120 V 2.168411 3.522948 121 V 2.204107 3.373898 122 V 2.213545 3.366235 123 V 2.314511 3.573926 124 V 2.387690 3.698651 125 V 2.407952 3.722937 126 V 2.432878 3.733324 127 V 2.436495 3.608546 128 V 2.455380 3.596317 129 V 2.465522 3.664834 130 V 2.479071 3.830142 131 V 2.494350 3.929312 132 V 2.533491 3.915255 133 V 2.616094 4.493792 134 V 2.655599 3.792893 135 V 2.670355 3.904341 136 V 2.674592 3.899315 137 V 2.711629 4.080633 138 V 2.712237 4.106932 139 V 2.731714 4.215314 140 V 2.768261 4.285334 141 V 2.800210 4.289620 142 V 2.944014 5.218033 143 V 2.998134 5.256887 144 V 3.031266 4.967026 145 V 3.033598 4.946432 146 V 3.150033 5.539436 147 V 3.194194 5.054453 148 V 3.202282 5.058088 149 V 3.219684 5.088136 150 V 3.223473 5.112817 151 V 3.232674 5.215270 152 V 3.298873 5.172002 153 V 3.310914 5.146319 154 V 3.904660 10.327320 155 V 3.973241 10.478012 156 V 4.097224 10.384311 157 V 4.306950 10.109385 158 V 4.322907 10.125564 159 V 4.335530 10.131223 160 V 4.544496 10.579208 Total kinetic energy from orbitals= 3.033939970346D+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)+ MO ecm10 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 -10.30172 2 C 1 S Val( 2S) 1.11892 -0.48842 3 C 1 S Ryd( 3S) 0.00134 1.10041 4 C 1 S Ryd( 4S) 0.00001 4.12386 5 C 1 px Val( 2p) 1.29634 -0.31274 6 C 1 px Ryd( 3p) 0.00299 0.51962 7 C 1 py Val( 2p) 1.12062 -0.29929 8 C 1 py Ryd( 3p) 0.00328 0.48123 9 C 1 pz Val( 2p) 0.93850 -0.28514 10 C 1 pz Ryd( 3p) 0.00334 0.43145 11 C 1 dxy Ryd( 3d) 0.00088 2.32126 12 C 1 dxz Ryd( 3d) 0.00017 1.84542 13 C 1 dyz Ryd( 3d) 0.00135 2.18403 14 C 1 dx2y2 Ryd( 3d) 0.00046 1.97399 15 C 1 dz2 Ryd( 3d) 0.00085 2.14296 16 H 2 S Val( 1S) 0.72952 -0.10255 17 H 2 S Ryd( 2S) 0.00050 0.46724 18 H 2 px Ryd( 2p) 0.00006 2.16586 19 H 2 py Ryd( 2p) 0.00012 2.34292 20 H 2 pz Ryd( 2p) 0.00033 2.56862 21 H 3 S Val( 1S) 0.71679 -0.09010 22 H 3 S Ryd( 2S) 0.00062 0.50403 23 H 3 px Ryd( 2p) 0.00030 2.67060 24 H 3 py Ryd( 2p) 0.00016 2.32534 25 H 3 pz Ryd( 2p) 0.00005 2.11691 26 H 4 S Val( 1S) 0.72531 -0.09952 27 H 4 S Ryd( 2S) 0.00048 0.46695 28 H 4 px Ryd( 2p) 0.00022 2.54406 29 H 4 py Ryd( 2p) 0.00022 2.42955 30 H 4 pz Ryd( 2p) 0.00005 2.10629 31 C 5 S Cor( 1S) 1.99946 -10.30172 32 C 5 S Val( 2S) 1.11892 -0.48841 33 C 5 S Ryd( 3S) 0.00134 1.10041 34 C 5 S Ryd( 4S) 0.00001 4.12386 35 C 5 px Val( 2p) 1.29634 -0.31274 36 C 5 px Ryd( 3p) 0.00299 0.51962 37 C 5 py Val( 2p) 1.12060 -0.29929 38 C 5 py Ryd( 3p) 0.00328 0.48123 39 C 5 pz Val( 2p) 0.93853 -0.28514 40 C 5 pz Ryd( 3p) 0.00334 0.43146 41 C 5 dxy Ryd( 3d) 0.00088 2.32125 42 C 5 dxz Ryd( 3d) 0.00017 1.84542 43 C 5 dyz Ryd( 3d) 0.00135 2.18402 44 C 5 dx2y2 Ryd( 3d) 0.00046 1.97399 45 C 5 dz2 Ryd( 3d) 0.00085 2.14298 46 C 6 S Cor( 1S) 1.99946 -10.30721 47 C 6 S Val( 2S) 1.11685 -0.49285 48 C 6 S Ryd( 3S) 0.00127 1.11978 49 C 6 S Ryd( 4S) 0.00001 4.12129 50 C 6 px Val( 2p) 0.90257 -0.28770 51 C 6 px Ryd( 3p) 0.00338 0.42949 52 C 6 py Val( 2p) 1.16313 -0.30779 53 C 6 py Ryd( 3p) 0.00326 0.48288 54 C 6 pz Val( 2p) 1.28863 -0.31676 55 C 6 pz Ryd( 3p) 0.00302 0.51319 56 C 6 dxy Ryd( 3d) 0.00123 2.19099 57 C 6 dxz Ryd( 3d) 0.00017 1.85127 58 C 6 dyz Ryd( 3d) 0.00094 2.31909 59 C 6 dx2y2 Ryd( 3d) 0.00047 1.93860 60 C 6 dz2 Ryd( 3d) 0.00092 2.16067 61 H 7 S Val( 1S) 0.72952 -0.10255 62 H 7 S Ryd( 2S) 0.00050 0.46724 63 H 7 px Ryd( 2p) 0.00006 2.16585 64 H 7 py Ryd( 2p) 0.00012 2.34289 65 H 7 pz Ryd( 2p) 0.00033 2.56866 66 H 8 S Val( 1S) 0.72531 -0.09952 67 H 8 S Ryd( 2S) 0.00048 0.46695 68 H 8 px Ryd( 2p) 0.00022 2.54404 69 H 8 py Ryd( 2p) 0.00022 2.42957 70 H 8 pz Ryd( 2p) 0.00005 2.10629 71 H 9 S Val( 1S) 0.71679 -0.09010 72 H 9 S Ryd( 2S) 0.00062 0.50405 73 H 9 px Ryd( 2p) 0.00030 2.67062 74 H 9 py Ryd( 2p) 0.00016 2.32532 75 H 9 pz Ryd( 2p) 0.00005 2.11691 76 H 10 S Val( 1S) 0.72217 -0.10114 77 H 10 S Ryd( 2S) 0.00046 0.46220 78 H 10 px Ryd( 2p) 0.00029 2.50015 79 H 10 py Ryd( 2p) 0.00015 2.41900 80 H 10 pz Ryd( 2p) 0.00006 2.15932 81 H 11 S Val( 1S) 0.72824 -0.10603 82 H 11 S Ryd( 2S) 0.00051 0.46554 83 H 11 px Ryd( 2p) 0.00006 2.10102 84 H 11 py Ryd( 2p) 0.00018 2.36560 85 H 11 pz Ryd( 2p) 0.00026 2.59762 86 H 12 S Val( 1S) 0.72824 -0.10603 87 H 12 S Ryd( 2S) 0.00051 0.46554 88 H 12 px Ryd( 2p) 0.00006 2.10103 89 H 12 py Ryd( 2p) 0.00018 2.36562 90 H 12 pz Ryd( 2p) 0.00026 2.59758 91 C 13 S Cor( 1S) 1.99915 -10.34210 92 C 13 S Val( 2S) 1.05538 -0.47731 93 C 13 S Ryd( 3S) 0.00201 1.23123 94 C 13 S Ryd( 4S) 0.00004 4.18092 95 C 13 px Val( 2p) 0.92132 -0.31019 96 C 13 px Ryd( 3p) 0.00333 0.47116 97 C 13 py Val( 2p) 1.04665 -0.32370 98 C 13 py Ryd( 3p) 0.00184 0.45365 99 C 13 pz Val( 2p) 1.31922 -0.34818 100 C 13 pz Ryd( 3p) 0.00430 0.69620 101 C 13 dxy Ryd( 3d) 0.00140 2.07476 102 C 13 dxz Ryd( 3d) 0.00037 1.82410 103 C 13 dyz Ryd( 3d) 0.00100 2.29067 104 C 13 dx2y2 Ryd( 3d) 0.00065 1.95679 105 C 13 dz2 Ryd( 3d) 0.00095 2.10102 106 H 14 S Val( 1S) 0.68972 -0.10785 107 H 14 S Ryd( 2S) 0.00091 0.44771 108 H 14 px Ryd( 2p) 0.00006 2.16029 109 H 14 py Ryd( 2p) 0.00019 2.37913 110 H 14 pz Ryd( 2p) 0.00027 2.59111 111 H 15 S Val( 1S) 0.68972 -0.10785 112 H 15 S Ryd( 2S) 0.00091 0.44771 113 H 15 px Ryd( 2p) 0.00006 2.16030 114 H 15 py Ryd( 2p) 0.00019 2.37910 115 H 15 pz Ryd( 2p) 0.00027 2.59114 116 N 16 S Cor( 1S) 1.99950 -14.50013 117 N 16 S Val( 2S) 1.25958 -0.83730 118 N 16 S Ryd( 3S) 0.00071 1.53818 119 N 16 S Ryd( 4S) 0.00001 3.83134 120 N 16 px Val( 2p) 1.32828 -0.51444 121 N 16 px Ryd( 3p) 0.00033 0.76768 122 N 16 py Val( 2p) 1.33979 -0.51461 123 N 16 py Ryd( 3p) 0.00044 0.79821 124 N 16 pz Val( 2p) 1.35548 -0.51534 125 N 16 pz Ryd( 3p) 0.00039 0.82625 126 N 16 dxy Ryd( 3d) 0.00110 2.10098 127 N 16 dxz Ryd( 3d) 0.00070 1.70619 128 N 16 dyz Ryd( 3d) 0.00101 2.11368 129 N 16 dx2y2 Ryd( 3d) 0.00070 1.80862 130 N 16 dz2 Ryd( 3d) 0.00103 2.01863 131 C 17 S Cor( 1S) 1.99940 -10.27354 132 C 17 S Val( 2S) 0.83807 -0.32317 133 C 17 S Ryd( 3S) 0.00738 0.93434 134 C 17 S Ryd( 4S) 0.00029 3.48952 135 C 17 px Val( 2p) 0.99192 -0.15445 136 C 17 px Ryd( 3p) 0.01578 0.56754 137 C 17 py Val( 2p) 0.97786 -0.24497 138 C 17 py Ryd( 3p) 0.00535 0.53284 139 C 17 pz Val( 2p) 0.95088 -0.27666 140 C 17 pz Ryd( 3p) 0.00233 0.46878 141 C 17 dxy Ryd( 3d) 0.00047 2.51513 142 C 17 dxz Ryd( 3d) 0.00055 2.09226 143 C 17 dyz Ryd( 3d) 0.00028 1.73483 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37268 145 C 17 dz2 Ryd( 3d) 0.00019 1.95617 146 N 18 S Cor( 1S) 1.99966 -14.24952 147 N 18 S Val( 2S) 1.59681 -0.75085 148 N 18 S Ryd( 3S) 0.00415 1.73386 149 N 18 S Ryd( 4S) 0.00000 3.91893 150 N 18 px Val( 2p) 1.39884 -0.33178 151 N 18 px Ryd( 3p) 0.00154 0.64312 152 N 18 py Val( 2p) 1.11103 -0.31120 153 N 18 py Ryd( 3p) 0.00094 0.64926 154 N 18 pz Val( 2p) 1.05919 -0.30483 155 N 18 pz Ryd( 3p) 0.00023 0.65133 156 N 18 dxy Ryd( 3d) 0.00411 2.03480 157 N 18 dxz Ryd( 3d) 0.00350 1.69250 158 N 18 dyz Ryd( 3d) 0.00083 1.61298 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86739 160 N 18 dz2 Ryd( 3d) 0.00137 1.78351 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48852 1.99946 4.47439 0.01468 6.48852 H 2 0.26947 0.00000 0.72952 0.00101 0.73053 H 3 0.28208 0.00000 0.71679 0.00113 0.71792 H 4 0.27372 0.00000 0.72531 0.00098 0.72628 C 5 -0.48852 1.99946 4.47439 0.01468 6.48852 C 6 -0.48533 1.99946 4.47118 0.01468 6.48533 H 7 0.26947 0.00000 0.72952 0.00101 0.73053 H 8 0.27372 0.00000 0.72531 0.00098 0.72628 H 9 0.28208 0.00000 0.71679 0.00113 0.71792 H 10 0.27687 0.00000 0.72217 0.00096 0.72313 H 11 0.27074 0.00000 0.72824 0.00101 0.72926 H 12 0.27074 0.00000 0.72824 0.00101 0.72926 C 13 -0.35761 1.99915 4.34257 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 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 -0.18627 1.99966 5.16587 0.02074 7.18627 ======================================================================= * Total * 1.00000 13.99608 39.87160 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87160 ( 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( 1.12)2p( 3.36)3p( 0.01) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.72) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) 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 53.68731 0.31269 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 53.68731 ( 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 0.31269 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99102) BD ( 1) C 1 - H 2 ( 63.48%) 0.7967* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0584 -0.0021 0.5149 -0.0250 0.6829 0.0117 0.0019 0.0024 0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 -0.0211 2. (1.98996) BD ( 1) C 1 - H 3 ( 64.14%) 0.8009* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5188 -0.0041 0.0004 0.7487 -0.0135 0.4108 0.0088 0.0169 -0.0226 -0.0149 -0.0039 -0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0033 3. (1.98974) BD ( 1) C 1 - H 4 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0003 0.6581 -0.0134 -0.5474 -0.0061 -0.0313 0.0221 -0.0184 -0.0040 0.0034 0.0058 -0.0110 ( 36.34%) 0.6028* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 -0.0032 4. (1.98448) 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 -0.0437 -0.0037 -0.5140 -0.0215 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 0.0512 -0.0011 0.4936 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 5. (1.99102) BD ( 1) C 5 - H 7 ( 63.48%) 0.7967* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0584 -0.0021 0.5149 -0.0250 -0.6829 -0.0117 0.0019 -0.0024 -0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 0.0211 6. (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 0.5148 0.0023 -0.0003 0.6581 -0.0134 -0.5474 -0.0061 0.0312 -0.0221 -0.0184 0.0040 -0.0034 0.0058 -0.0110 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 0.0032 7. (1.98996) BD ( 1) C 5 - H 9 ( 64.14%) 0.8009* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5188 -0.0041 0.0004 0.7487 -0.0135 0.4107 0.0088 -0.0170 0.0226 -0.0149 0.0039 0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 -0.0033 8. (1.98448) BD ( 1) C 5 - N 16 ( 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 -0.0438 -0.0037 -0.5140 -0.0215 -0.7269 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 0.0513 -0.0011 0.4937 0.0009 0.7070 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 9. (1.98974) BD ( 1) C 6 - H 10 ( 63.82%) 0.7988* C 6 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.6314 0.0112 -0.5788 0.0241 0.0000 0.0000 -0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 0.0000 10. (1.99104) BD ( 1) C 6 - H 11 ( 63.55%) 0.7972* C 6 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0233 0.0248 0.4836 0.0045 -0.7068 0.0116 -0.0018 0.0020 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 11. (1.99104) BD ( 1) C 6 - H 12 ( 63.55%) 0.7972* C 6 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0234 0.0248 0.4836 0.0045 0.7068 -0.0116 -0.0018 -0.0020 0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 12. (1.98351) BD ( 1) C 6 - N 16 ( 33.36%) 0.5776* C 6 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7721 -0.0313 -0.4417 -0.0219 0.0001 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.7474 0.0013 0.4346 -0.0041 -0.0001 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 13. (1.97040) 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 0.5110 0.0071 -0.0006 0.0963 -0.0138 0.4786 0.0127 -0.7066 0.0193 0.0025 -0.0019 -0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 0.0180 14. (1.97041) 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 0.5110 0.0071 -0.0006 0.0963 -0.0138 0.4786 0.0127 0.7067 -0.0193 0.0025 0.0019 0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 -0.0180 15. (1.97744) BD ( 1) C 13 - N 16 ( 35.48%) 0.5956* C 13 s( 20.80%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0204 0.0000 -0.6428 -0.0248 0.6136 0.0174 0.0000 0.0000 0.0320 0.0000 0.0000 0.0011 0.0197 ( 64.52%) 0.8033* N 16 s( 24.06%)p 3.15( 75.90%)d 0.00( 0.04%) 0.0000 -0.4905 0.0010 -0.0003 0.6600 -0.0022 -0.5687 -0.0037 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0024 0.0097 16. (1.98886) BD ( 1) C 13 - C 17 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5195 0.0093 -0.0016 0.7524 0.0110 0.4036 -0.0128 0.0000 0.0000 -0.0205 0.0000 0.0000 -0.0105 0.0126 ( 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 -0.6222 0.0128 -0.3032 -0.0093 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0124 0.0105 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.94%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6909 -0.0450 -0.0044 -0.6288 -0.0591 -0.3474 -0.0266 0.0000 0.0000 0.0114 0.0000 0.0000 0.0068 -0.0084 ( 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 0.6635 0.0069 0.3234 0.0044 0.0000 0.0000 0.0412 0.0000 0.0000 0.0315 -0.0303 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 -0.0192 -0.0134 0.0000 0.0000 ( 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 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 0.0574 0.0279 0.0000 0.0000 19. (1.96825) 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 0.0257 -0.0157 -0.0026 -0.4604 0.0087 0.8867 -0.0209 0.0000 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.49( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4502 -0.0058 0.8904 0.0143 0.0000 0.0000 0.0385 0.0000 0.0000 -0.0506 0.0004 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 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 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 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 0.0001 0.0000 0.0002 0.0000 0.0000 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 -0.0001 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 -0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96783) 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 -0.5929 0.0232 -0.3131 0.0146 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 -0.0030 -0.1174 -0.0159 -0.7864 -0.0128 -0.5271 -0.0286 0.0291 0.1290 0.0624 0.2580 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0073 -0.0035 0.0226 0.9453 -0.0032 -0.1231 0.0004 -0.0319 0.2311 -0.1821 0.0197 0.0499 0.0134 30. (0.00149) RY*( 3) C 1 s( 59.57%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0031 -0.0224 0.0268 -0.3306 -0.0378 0.5257 -0.0182 0.0042 -0.1137 -0.0345 0.0391 31. (0.00029) RY*( 4) C 1 s( 37.64%)p 1.56( 58.68%)d 0.10( 3.67%) 0.0000 0.0167 0.5870 0.1777 -0.0013 0.0360 -0.0200 0.4343 0.0291 -0.6290 0.0070 0.0020 -0.1510 -0.0760 0.0900 32. (0.00002) RY*( 5) C 1 s( 0.72%)p 7.93( 5.70%)d99.99( 93.58%) 33. (0.00002) RY*( 6) C 1 s( 0.15%)p21.83( 3.18%)d99.99( 96.68%) 34. (0.00002) RY*( 7) C 1 s( 3.54%)p 0.69( 2.44%)d26.55( 94.02%) 35. (0.00001) RY*( 8) C 1 s( 1.08%)p 0.72( 0.78%)d91.14( 98.15%) 36. (0.00002) RY*( 9) C 1 s( 3.65%)p 1.72( 6.29%)d24.68( 90.06%) 37. (0.00000) RY*(10) C 1 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 38. (0.00050) RY*( 1) H 2 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0010 0.0109 0.0408 39. (0.00006) 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( 0.23%)p99.99( 99.77%) 42. (0.00062) RY*( 1) H 3 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0125 -0.0358 0.0169 43. (0.00006) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 44. (0.00005) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 45. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 46. (0.00048) RY*( 1) H 4 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0326 0.0118 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( 0.25%)p99.99( 99.75%) 50. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 -0.0030 -0.1174 -0.0159 -0.7864 0.0128 0.5272 -0.0286 -0.0291 -0.1290 0.0624 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 0.0073 -0.0035 0.0226 0.9453 -0.0032 -0.1231 -0.0004 0.0318 0.2311 0.1821 -0.0198 0.0499 0.0134 52. (0.00149) RY*( 3) C 5 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0031 -0.0224 0.0268 -0.3306 0.0378 -0.5257 -0.0182 -0.0042 0.1137 -0.0345 0.0391 53. (0.00029) RY*( 4) C 5 s( 37.64%)p 1.56( 58.68%)d 0.10( 3.67%) 0.0000 0.0167 0.5870 0.1777 -0.0013 0.0360 -0.0200 0.4343 -0.0291 0.6290 0.0070 -0.0019 0.1510 -0.0760 0.0900 54. (0.00002) RY*( 5) C 5 s( 0.72%)p 7.92( 5.70%)d99.99( 93.58%) 55. (0.00002) RY*( 6) C 5 s( 0.15%)p21.88( 3.18%)d99.99( 96.68%) 56. (0.00002) RY*( 7) C 5 s( 3.54%)p 0.69( 2.44%)d26.55( 94.02%) 57. (0.00001) RY*( 8) C 5 s( 1.08%)p 0.72( 0.78%)d91.10( 98.14%) 58. (0.00002) RY*( 9) C 5 s( 3.65%)p 1.72( 6.29%)d24.68( 90.06%) 59. (0.00000) RY*(10) C 5 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 60. (0.00310) RY*( 1) C 6 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0059 -0.0008 -0.0135 -0.4831 0.0191 0.8229 0.0000 0.0000 -0.1831 0.0000 0.0000 0.2238 -0.0727 61. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0207 0.9503 0.0000 -0.2144 -0.2248 0.0000 0.0000 62. (0.00137) RY*( 3) C 6 s( 61.04%)p 0.61( 37.08%)d 0.03( 1.88%) 0.0000 -0.0070 0.7812 0.0068 -0.0375 0.5286 -0.0232 0.2990 0.0000 0.0000 0.0894 0.0000 0.0000 0.0689 -0.0779 63. (0.00027) RY*( 4) C 6 s( 36.54%)p 1.66( 60.47%)d 0.08( 2.99%) 0.0000 0.0170 0.5739 0.1891 0.0301 -0.6633 0.0180 -0.4044 0.0000 0.0001 0.1090 0.0000 0.0000 0.1012 -0.0881 64. (0.00002) RY*( 5) C 6 s( 2.93%)p 1.24( 3.64%)d31.88( 93.43%) 65. (0.00001) RY*( 6) C 6 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 66. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 4.87%)d19.53( 95.13%) 67. (0.00002) RY*( 8) C 6 s( 1.51%)p 3.36( 5.07%)d61.99( 93.43%) 68. (0.00001) RY*( 9) C 6 s( 2.14%)p 0.27( 0.59%)d45.35( 97.27%) 69. (0.00000) RY*(10) C 6 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 70. (0.00050) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0010 0.0108 -0.0408 71. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 72. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 73. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 74. (0.00048) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0326 -0.0118 75. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*( 4) H 8 s( 0.25%)p99.99( 99.75%) 78. (0.00062) RY*( 1) H 9 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0125 -0.0357 -0.0169 79. (0.00006) RY*( 2) H 9 s( 0.13%)p99.99( 99.87%) 80. (0.00005) RY*( 3) H 9 s( 0.02%)p99.99( 99.98%) 81. (0.00001) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 82. (0.00046) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0362 -0.0229 0.0000 83. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00006) 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 0.0238 0.0184 -0.0340 87. (0.00005) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 88. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 89. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 90. (0.00051) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0184 0.0340 91. (0.00005) RY*( 2) H 12 s( 0.01%)p99.99( 99.99%) 92. (0.00005) RY*( 3) H 12 s( 0.01%)p 1.00( 99.99%) 93. (0.00000) RY*( 4) H 12 s( 0.24%)p99.99( 99.76%) 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 0.9535 0.0000 0.0851 -0.2872 0.0000 0.0000 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.44%)d14.78( 10.83%) 0.0000 -0.0011 0.0804 0.0293 0.0073 -0.8389 -0.0189 -0.4246 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.3188 0.0796 96. (0.00182) RY*( 3) C 13 s( 87.79%)p 0.12( 10.36%)d 0.02( 1.85%) 0.0000 0.0025 0.9369 0.0108 0.0140 -0.0434 -0.0290 0.3173 0.0000 0.0000 0.0972 0.0000 0.0000 -0.0849 -0.0428 97. (0.00064) RY*( 4) C 13 s( 1.71%)p30.36( 51.97%)d27.07( 46.32%) 0.0000 0.0129 0.1268 -0.0294 -0.0065 0.4663 0.0027 -0.5497 0.0000 0.0000 0.4801 0.0000 0.0000 -0.4444 0.1878 98. (0.00038) RY*( 5) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0100 0.0263 -0.0001 0.9318 0.3620 0.0000 0.0000 99. (0.00037) RY*( 6) C 13 s( 8.26%)p 4.67( 38.61%)d 6.43( 53.13%) 0.0000 0.0091 0.2872 -0.0057 -0.0355 0.2235 0.0261 -0.5781 0.0000 0.0000 -0.6574 -0.0001 0.0000 0.2334 -0.2113 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.32( 10.29%)d99.99( 89.04%) 101. (0.00003) RY*( 8) C 13 s( 97.30%)p 0.00( 0.18%)d 0.03( 2.52%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 103. (0.00001) RY*(10) C 13 s( 3.50%)p 0.13( 0.44%)d27.45( 96.06%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1217 -0.0235 -0.0700 105. (0.00005) RY*( 2) H 14 s( 1.36%)p72.53( 98.64%) 106. (0.00005) RY*( 3) H 14 s( 0.43%)p99.99( 99.57%) 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 -0.1217 -0.0235 0.0701 109. (0.00005) RY*( 2) H 15 s( 1.36%)p72.53( 98.64%) 110. (0.00005) RY*( 3) H 15 s( 0.43%)p99.99( 99.57%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.00075) RY*( 1) N 16 s( 72.43%)p 0.09( 6.85%)d 0.29( 20.72%) 0.0000 0.0011 0.8511 -0.0028 -0.0045 0.2226 0.0009 0.1374 0.0000 0.0000 0.2732 0.0000 0.0000 -0.3422 -0.1242 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.80%)d 3.20( 76.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.4878 0.0000 0.7615 -0.4268 0.0000 -0.0001 114. (0.00068) RY*( 3) N 16 s( 13.96%)p 0.02( 0.21%)d 6.15( 85.83%) 0.0000 0.0008 0.3729 0.0226 -0.0007 -0.0316 0.0074 -0.0323 0.0000 0.0000 -0.0480 0.0002 0.0001 0.5997 0.7046 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.13%)d 8.87( 89.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.3178 0.0000 0.6103 0.7254 0.0000 -0.0003 116. (0.00061) RY*( 5) N 16 s( 5.26%)p 7.41( 39.01%)d10.59( 55.73%) 0.0000 0.0008 0.2266 -0.0360 -0.0100 -0.3909 -0.0127 -0.4869 0.0000 -0.0001 0.1982 -0.0002 -0.0001 0.4701 -0.5450 117. (0.00057) RY*( 6) N 16 s( 6.31%)p 0.43( 2.73%)d14.42( 90.96%) 0.0000 0.0000 0.2503 0.0212 0.0184 0.1055 -0.0112 0.1252 0.0000 0.0000 -0.8967 0.0000 0.0000 0.1327 -0.2966 118. (0.00040) RY*( 7) N 16 s( 1.66%)p32.30( 53.65%)d26.91( 44.69%) 0.0000 0.0003 0.1156 -0.0571 0.0045 -0.3071 0.0101 -0.6649 0.0000 0.0000 -0.2798 0.0001 0.0000 -0.5174 0.3176 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.12%)d 0.51( 33.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 -0.0092 0.8131 0.0000 0.2182 -0.5396 0.0001 0.0000 120. (0.00020) RY*( 9) N 16 s( 0.94%)p99.99( 97.20%)d 1.99( 1.86%) 0.0000 0.0032 0.0963 0.0098 0.0035 -0.8310 0.0016 0.5305 0.0000 0.0003 -0.0291 0.0001 -0.0002 -0.1267 0.0415 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01851) RY*( 1) C 17 s( 17.98%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0589 0.7988 -0.0231 0.4145 0.0000 0.0000 0.0487 0.0000 0.0000 0.0481 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.43%)d 0.17( 14.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0236 0.9240 0.0000 0.3170 0.2126 0.0000 0.0000 124. (0.00211) RY*( 3) C 17 s( 15.13%)p 5.25( 79.46%)d 0.36( 5.41%) 0.0000 -0.0184 0.3816 0.0735 -0.0336 -0.5544 0.0170 0.6970 0.0000 0.0001 0.1679 0.0000 0.0000 -0.1605 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.56%)p 0.32( 21.72%)d 0.16( 10.72%) 0.0000 -0.0087 0.7569 0.3204 -0.0281 -0.1322 -0.0161 -0.4457 0.0000 0.0000 -0.2554 0.0000 0.0000 0.2049 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.12%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 6.97%)d13.35( 93.03%) 128. (0.00002) RY*( 7) C 17 s( 23.29%)p 0.28( 6.59%)d 3.01( 70.13%) 129. (0.00001) RY*( 8) C 17 s( 8.92%)p 0.68( 6.11%)d 9.52( 84.97%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.66%)d12.06( 92.34%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 132. (0.00222) RY*( 1) N 18 s( 72.02%)p 0.38( 27.09%)d 0.01( 0.89%) 0.0000 0.0254 0.8481 0.0180 0.0314 -0.3750 0.0183 -0.3591 0.0000 -0.0001 -0.0352 0.0000 0.0000 -0.0771 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.56%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1177 0.0034 0.7699 0.0008 0.1509 0.0000 0.0000 0.3235 0.0000 0.0000 0.1522 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.64%)p12.53( 83.15%)d 1.54( 10.22%) 135. (0.00000) RY*( 4) N 18 s( 96.02%)p 0.04( 3.89%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.84%)p 4.20( 11.91%)d30.06( 85.25%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.88( 8.99%)d99.99( 90.60%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.63( 4.33%)d99.99( 94.91%) 142. (0.00444) BD*( 1) C 1 - H 2 ( 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 -0.0584 0.0021 -0.5149 0.0250 -0.6829 -0.0117 -0.0019 -0.0024 -0.0200 0.0089 -0.0065 ( 63.48%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 0.0211 143. (0.00556) BD*( 1) C 1 - H 3 ( 35.86%) 0.5988* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5188 0.0041 -0.0004 -0.7487 0.0135 -0.4108 -0.0088 -0.0169 0.0226 0.0149 0.0039 0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0033 144. (0.00412) BD*( 1) C 1 - H 4 ( 36.34%) 0.6028* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0003 -0.6581 0.0134 0.5474 0.0061 0.0313 -0.0221 0.0184 0.0040 -0.0034 -0.0058 0.0110 ( 63.66%) -0.7979* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 0.0032 145. (0.01786) 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 -0.0437 -0.0037 -0.5140 -0.0215 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 0.0512 -0.0011 0.4936 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 146. (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 -0.0584 0.0021 -0.5149 0.0250 0.6829 0.0117 -0.0019 0.0024 0.0200 0.0089 -0.0065 ( 63.48%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 -0.0211 147. (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 -0.5148 -0.0023 0.0003 -0.6581 0.0134 0.5474 0.0061 -0.0312 0.0221 0.0184 -0.0040 0.0034 -0.0058 0.0110 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 -0.0032 148. (0.00556) BD*( 1) C 5 - H 9 ( 35.86%) 0.5988* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5188 0.0041 -0.0004 -0.7487 0.0135 -0.4107 -0.0088 0.0170 -0.0226 0.0149 -0.0039 -0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 0.0033 149. (0.01786) BD*( 1) C 5 - N 16 ( 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 -0.0438 -0.0037 -0.5140 -0.0215 -0.7269 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 0.0513 -0.0011 0.4937 0.0009 0.7070 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 150. (0.00406) BD*( 1) C 6 - H 10 ( 36.18%) 0.6015* C 6 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.6314 -0.0112 0.5788 -0.0241 0.0000 0.0000 0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7988* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0000 151. (0.00470) BD*( 1) C 6 - H 11 ( 36.45%) 0.6037* C 6 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0233 -0.0248 -0.4836 -0.0045 0.7068 -0.0116 0.0018 -0.0020 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 152. (0.00470) BD*( 1) C 6 - H 12 ( 36.45%) 0.6037* C 6 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0234 -0.0248 -0.4836 -0.0045 -0.7068 0.0116 0.0018 0.0020 -0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 153. (0.01630) BD*( 1) C 6 - N 16 ( 66.64%) 0.8163* C 6 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7721 -0.0313 -0.4417 -0.0219 0.0001 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.7474 0.0013 0.4346 -0.0041 -0.0001 0.0000 0.0136 0.0000 0.0000 0.0068 -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 -0.5110 -0.0071 0.0006 -0.0963 0.0138 -0.4786 -0.0127 0.7066 -0.0193 -0.0025 0.0019 0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 -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 -0.5110 -0.0071 0.0006 -0.0963 0.0138 -0.4786 -0.0127 -0.7067 0.0193 -0.0025 -0.0019 -0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 0.0180 156. (0.04336) BD*( 1) C 13 - N 16 ( 64.52%) 0.8033* C 13 s( 20.80%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0204 0.0000 -0.6428 -0.0248 0.6136 0.0174 0.0000 0.0000 0.0320 0.0000 0.0000 0.0011 0.0197 ( 35.48%) -0.5956* N 16 s( 24.06%)p 3.15( 75.90%)d 0.00( 0.04%) 0.0000 -0.4905 0.0010 -0.0003 0.6600 -0.0022 -0.5687 -0.0037 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0024 0.0097 157. (0.02335) BD*( 1) C 13 - C 17 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5195 -0.0093 0.0016 -0.7524 -0.0110 -0.4036 0.0128 0.0000 0.0000 0.0205 0.0000 0.0000 0.0105 -0.0126 ( 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 0.6222 -0.0128 0.3032 0.0093 0.0000 0.0000 0.0114 0.0000 0.0000 0.0124 -0.0105 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.94%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6909 -0.0450 -0.0044 -0.6288 -0.0591 -0.3474 -0.0266 0.0000 0.0000 0.0114 0.0000 0.0000 0.0068 -0.0084 ( 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 0.6635 0.0069 0.3234 0.0044 0.0000 0.0000 0.0412 0.0000 0.0000 0.0315 -0.0303 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 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 -0.0192 -0.0134 0.0000 0.0000 ( 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 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 0.0574 0.0279 0.0000 0.0000 160. (0.01521) 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 0.0257 -0.0157 -0.0026 -0.4604 0.0087 0.8867 -0.0209 0.0000 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.49( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4502 -0.0058 0.8904 0.0143 0.0000 0.0000 0.0385 0.0000 0.0000 -0.0506 0.0004 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 ======================================================================================== 15. BD ( 1) C 13 - N 16 90.0 318.0 90.0 316.6 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.0 207.5 90.0 208.5 1.0 90.0 26.1 1.5 18. BD ( 2) C 17 - N 18 90.0 207.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 207.5 90.0 117.6 90.0 90.0 116.8 89.2 27. LP ( 1) N 18 -- -- 90.0 207.7 -- -- -- -- 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 /149. BD*( 1) C 5 - N 16 2.59 0.77 0.040 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 6 - N 16 2.58 0.76 0.040 3. BD ( 1) C 1 - H 4 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 4. BD ( 1) C 1 - N 16 / 50. RY*( 1) C 5 1.27 1.59 0.040 4. BD ( 1) C 1 - N 16 / 61. RY*( 2) C 6 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 5 - H 7 1.01 1.19 0.031 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.64 0.96 0.022 4. BD ( 1) C 1 - N 16 /151. BD*( 1) C 6 - H 11 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 6 - N 16 0.71 0.96 0.023 4. BD ( 1) C 1 - N 16 /154. BD*( 1) C 13 - H 14 0.98 1.17 0.030 4. BD ( 1) C 1 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 5. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.59 0.77 0.040 6. BD ( 1) C 5 - H 8 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 7. BD ( 1) C 5 - H 9 /153. BD*( 1) C 6 - N 16 2.58 0.76 0.040 8. BD ( 1) C 5 - N 16 / 28. RY*( 1) C 1 1.27 1.59 0.040 8. BD ( 1) C 5 - N 16 / 61. RY*( 2) C 6 0.95 1.60 0.035 8. BD ( 1) C 5 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 8. BD ( 1) C 5 - N 16 /142. BD*( 1) C 1 - H 2 1.01 1.19 0.031 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.64 0.96 0.022 8. BD ( 1) C 5 - N 16 /152. BD*( 1) C 6 - H 12 1.06 1.18 0.032 8. BD ( 1) C 5 - N 16 /153. BD*( 1) C 6 - N 16 0.71 0.96 0.023 8. BD ( 1) C 5 - N 16 /155. BD*( 1) C 13 - H 15 0.98 1.17 0.030 8. BD ( 1) C 5 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 9. BD ( 1) C 6 - H 10 /156. BD*( 1) C 13 - N 16 2.64 0.74 0.040 10. BD ( 1) C 6 - H 11 /145. BD*( 1) C 1 - N 16 2.55 0.77 0.040 11. BD ( 1) C 6 - H 12 /149. BD*( 1) C 5 - N 16 2.55 0.77 0.040 12. BD ( 1) C 6 - N 16 / 29. RY*( 2) C 1 0.81 1.60 0.032 12. BD ( 1) C 6 - N 16 / 51. RY*( 2) C 5 0.81 1.60 0.032 12. BD ( 1) C 6 - N 16 / 95. RY*( 2) C 13 1.13 1.57 0.038 12. BD ( 1) C 6 - N 16 /143. BD*( 1) C 1 - H 3 1.05 1.20 0.032 12. BD ( 1) C 6 - N 16 /145. BD*( 1) C 1 - N 16 0.68 0.97 0.023 12. BD ( 1) C 6 - N 16 /148. BD*( 1) C 5 - H 9 1.05 1.20 0.032 12. BD ( 1) C 6 - N 16 /149. BD*( 1) C 5 - N 16 0.68 0.97 0.023 12. BD ( 1) C 6 - N 16 /156. BD*( 1) C 13 - N 16 0.71 0.94 0.023 12. BD ( 1) C 6 - N 16 /157. BD*( 1) C 13 - C 17 1.59 1.18 0.039 13. BD ( 1) C 13 - H 14 /123. RY*( 2) C 17 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /145. BD*( 1) C 1 - N 16 2.63 0.78 0.041 13. BD ( 1) C 13 - H 14 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /149. BD*( 1) C 5 - N 16 2.63 0.78 0.041 14. BD ( 1) C 13 - H 15 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 13 - N 16 / 29. RY*( 2) C 1 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 / 51. RY*( 2) C 5 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 / 60. RY*( 1) C 6 1.30 1.60 0.041 15. BD ( 1) C 13 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 1 - H 4 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /145. BD*( 1) C 1 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /147. BD*( 1) C 5 - H 8 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /149. BD*( 1) C 5 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /150. BD*( 1) C 6 - H 10 0.97 1.19 0.031 15. BD ( 1) C 13 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 15. BD ( 1) C 13 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 16. BD ( 1) C 13 - C 17 /132. RY*( 1) N 18 2.54 2.46 0.071 16. BD ( 1) C 13 - C 17 /153. BD*( 1) C 6 - N 16 1.53 0.96 0.034 16. BD ( 1) C 13 - C 17 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 / 96. RY*( 3) C 13 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 /157. BD*( 1) C 13 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 13 - N 16 6.39 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.53 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 0.54 10.76 0.068 21. CR ( 1) C 5 / 70. RY*( 1) H 7 0.53 10.76 0.068 21. CR ( 1) C 5 / 74. RY*( 1) H 8 0.54 10.76 0.068 21. CR ( 1) C 5 / 78. RY*( 1) H 9 0.62 10.81 0.073 22. CR ( 1) C 6 / 82. RY*( 1) H 10 0.55 10.76 0.069 22. CR ( 1) C 6 / 86. RY*( 1) H 11 0.54 10.77 0.068 22. CR ( 1) C 6 / 90. RY*( 1) H 12 0.54 10.77 0.068 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 /120. RY*( 9) N 16 0.73 11.12 0.081 23. CR ( 1) C 13 /122. RY*( 1) C 17 1.23 10.86 0.104 23. CR ( 1) C 13 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.78 15.39 0.098 24. CR ( 1) N 16 / 52. RY*( 3) C 5 0.78 15.39 0.098 24. CR ( 1) N 16 / 62. RY*( 3) C 6 0.76 15.43 0.097 25. CR ( 1) C 17 / 95. RY*( 2) C 13 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.81 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 /157. BD*( 1) C 13 - 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 /157. BD*( 1) C 13 - 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 1.99102 -0.72198 149(v) 2. BD ( 1) C 1 - H 3 1.98996 -0.72018 153(v) 3. BD ( 1) C 1 - H 4 1.98974 -0.72131 156(v) 4. BD ( 1) C 1 - N 16 1.98448 -0.92019 50(v),94(v),151(v),146(v) 154(v),61(v),153(g),149(g) 156(g) 5. BD ( 1) C 5 - H 7 1.99102 -0.72198 145(v) 6. BD ( 1) C 5 - H 8 1.98974 -0.72131 156(v) 7. BD ( 1) C 5 - H 9 1.98996 -0.72018 153(v) 8. BD ( 1) C 5 - N 16 1.98448 -0.92019 28(v),94(v),152(v),142(v) 155(v),61(v),153(g),145(g) 156(g) 9. BD ( 1) C 6 - H 10 1.98974 -0.72523 156(v) 10. BD ( 1) C 6 - H 11 1.99104 -0.72677 145(v) 11. BD ( 1) C 6 - H 12 1.99104 -0.72677 149(v) 12. BD ( 1) C 6 - N 16 1.98351 -0.92283 157(v),95(v),143(v),148(v) 29(v),51(v),156(g),145(g) 149(g) 13. BD ( 1) C 13 - H 14 1.97040 -0.74005 159(v),158(v),145(v),123(v) 160(v),157(g) 14. BD ( 1) C 13 - H 15 1.97041 -0.74005 159(v),158(v),149(v),123(v) 160(v),157(g) 15. BD ( 1) C 13 - N 16 1.97744 -0.92388 160(v),158(v),60(v),150(v) 144(v),147(v),29(v),51(v) 124(v),145(g),149(g) 16. BD ( 1) C 13 - C 17 1.98886 -0.91562 158(g),132(v),153(v),154(g) 155(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21722 157(g),122(g),96(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50924 154(v),155(v) 19. BD ( 3) C 17 - N 18 1.96825 -0.50997 156(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99945 -10.30159 42(v),46(v),38(v) 21. CR ( 1) C 5 1.99945 -10.30159 78(v),74(v),70(v) 22. CR ( 1) C 6 1.99946 -10.30707 82(v),86(v),90(v) 23. CR ( 1) C 13 1.99915 -10.34254 158(v),122(v),120(v),104(v) 108(v) 24. CR ( 1) N 16 1.99950 -14.50022 30(v),52(v),62(v) 25. CR ( 1) C 17 1.99940 -10.27375 95(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25140 122(v),157(v) 27. LP ( 1) N 18 1.96783 -0.68180 122(v),157(v),126(v) 28. RY*( 1) C 1 0.00309 0.66735 29. RY*( 2) C 1 0.00283 0.67217 30. RY*( 3) C 1 0.00149 0.89016 31. RY*( 4) C 1 0.00029 0.83116 32. RY*( 5) C 1 0.00002 2.20311 33. RY*( 6) C 1 0.00002 1.83036 34. RY*( 7) C 1 0.00002 2.11205 35. RY*( 8) C 1 0.00001 1.97583 36. RY*( 9) C 1 0.00002 2.07549 37. RY*( 10) C 1 0.00000 3.83426 38. RY*( 1) H 2 0.00050 0.46298 39. RY*( 2) H 2 0.00006 2.16409 40. RY*( 3) H 2 0.00005 2.14669 41. RY*( 4) H 2 0.00000 2.76592 42. RY*( 1) H 3 0.00062 0.50561 43. RY*( 2) H 3 0.00006 2.18103 44. RY*( 3) H 3 0.00005 2.16974 45. RY*( 4) H 3 0.00001 2.75525 46. RY*( 1) H 4 0.00048 0.46258 47. RY*( 2) H 4 0.00005 2.16562 48. RY*( 3) H 4 0.00005 2.14718 49. RY*( 4) H 4 0.00000 2.76645 50. RY*( 1) C 5 0.00309 0.66736 51. RY*( 2) C 5 0.00283 0.67219 52. RY*( 3) C 5 0.00149 0.89017 53. RY*( 4) C 5 0.00029 0.83115 54. RY*( 5) C 5 0.00002 2.20310 55. RY*( 6) C 5 0.00002 1.83036 56. RY*( 7) C 5 0.00002 2.11204 57. RY*( 8) C 5 0.00001 1.97583 58. RY*( 9) C 5 0.00002 2.07552 59. RY*( 10) C 5 0.00000 3.83426 60. RY*( 1) C 6 0.00310 0.67166 61. RY*( 2) C 6 0.00304 0.67748 62. RY*( 3) C 6 0.00137 0.93109 63. RY*( 4) C 6 0.00027 0.82963 64. RY*( 5) C 6 0.00002 2.11998 65. RY*( 6) C 6 0.00001 1.80886 66. RY*( 7) C 6 0.00001 2.19238 67. RY*( 8) C 6 0.00002 1.86332 68. RY*( 9) C 6 0.00001 2.13780 69. RY*( 10) C 6 0.00000 3.86296 70. RY*( 1) H 7 0.00050 0.46297 71. RY*( 2) H 7 0.00006 2.16410 72. RY*( 3) H 7 0.00005 2.14669 73. RY*( 4) H 7 0.00000 2.76592 74. RY*( 1) H 8 0.00048 0.46258 75. RY*( 2) H 8 0.00005 2.16562 76. RY*( 3) H 8 0.00005 2.14718 77. RY*( 4) H 8 0.00000 2.76645 78. RY*( 1) H 9 0.00062 0.50563 79. RY*( 2) H 9 0.00006 2.18104 80. RY*( 3) H 9 0.00005 2.16974 81. RY*( 4) H 9 0.00001 2.75525 82. RY*( 1) H 10 0.00046 0.45754 83. RY*( 2) H 10 0.00005 2.15426 84. RY*( 3) H 10 0.00006 2.15932 85. RY*( 4) H 10 0.00000 2.76451 86. RY*( 1) H 11 0.00051 0.46159 87. RY*( 2) H 11 0.00005 2.15113 88. RY*( 3) H 11 0.00005 2.15460 89. RY*( 4) H 11 0.00000 2.75745 90. RY*( 1) H 12 0.00051 0.46159 91. RY*( 2) H 12 0.00005 2.15112 92. RY*( 3) H 12 0.00005 2.15460 93. RY*( 4) H 12 0.00000 2.75745 94. RY*( 1) C 13 0.00384 0.88542 95. RY*( 2) C 13 0.00324 0.64917 96. RY*( 3) C 13 0.00182 1.19150 97. RY*( 4) C 13 0.00064 1.18553 98. RY*( 5) C 13 0.00038 1.94405 99. RY*( 6) C 13 0.00037 1.33358 100. RY*( 7) C 13 0.00004 1.99944 101. RY*( 8) C 13 0.00003 4.09520 102. RY*( 9) C 13 0.00001 1.97667 103. RY*( 10) C 13 0.00001 1.99210 104. RY*( 1) H 14 0.00094 0.47821 105. RY*( 2) H 14 0.00005 2.15867 106. RY*( 3) H 14 0.00005 2.19135 107. RY*( 4) H 14 0.00001 2.74343 108. RY*( 1) H 15 0.00094 0.47821 109. RY*( 2) H 15 0.00005 2.15869 110. RY*( 3) H 15 0.00005 2.19135 111. RY*( 4) H 15 0.00001 2.74342 112. RY*( 1) N 16 0.00075 1.51317 113. RY*( 2) N 16 0.00075 1.57159 114. RY*( 3) N 16 0.00068 1.72118 115. RY*( 4) N 16 0.00065 1.94751 116. RY*( 5) N 16 0.00061 1.72946 117. RY*( 6) N 16 0.00057 2.03382 118. RY*( 7) N 16 0.00040 1.26435 119. RY*( 8) N 16 0.00022 1.12491 120. RY*( 9) N 16 0.00020 0.77765 121. RY*( 10) N 16 0.00001 3.81901 122. RY*( 1) C 17 0.01851 0.52138 123. RY*( 2) C 17 0.00266 0.70705 124. RY*( 3) C 17 0.00211 0.69748 125. RY*( 4) C 17 0.00086 0.93524 126. RY*( 5) C 17 0.00009 3.80423 127. RY*( 6) C 17 0.00003 1.72003 128. RY*( 7) C 17 0.00002 2.41722 129. RY*( 8) C 17 0.00001 2.26275 130. RY*( 9) C 17 0.00001 1.86813 131. RY*( 10) C 17 0.00000 1.71802 132. RY*( 1) N 18 0.00222 1.54118 133. RY*( 2) N 18 0.00016 1.12163 134. RY*( 3) N 18 0.00002 0.98367 135. RY*( 4) N 18 0.00000 3.81569 136. RY*( 5) N 18 0.00001 0.64921 137. RY*( 6) N 18 0.00000 1.82062 138. RY*( 7) N 18 0.00000 1.69327 139. RY*( 8) N 18 0.00000 1.61328 140. RY*( 9) N 18 0.00000 1.68579 141. RY*( 10) N 18 0.00000 1.64799 142. BD*( 1) C 1 - H 2 0.00444 0.26686 143. BD*( 1) C 1 - H 3 0.00556 0.27694 144. BD*( 1) C 1 - H 4 0.00412 0.26946 145. BD*( 1) C 1 - N 16 0.01786 0.04450 146. BD*( 1) C 5 - H 7 0.00444 0.26686 147. BD*( 1) C 5 - H 8 0.00412 0.26946 148. BD*( 1) C 5 - H 9 0.00556 0.27694 149. BD*( 1) C 5 - N 16 0.01786 0.04450 150. BD*( 1) C 6 - H 10 0.00406 0.26670 151. BD*( 1) C 6 - H 11 0.00470 0.26290 152. BD*( 1) C 6 - H 12 0.00470 0.26290 153. BD*( 1) C 6 - N 16 0.01630 0.04344 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 - N 16 0.04336 0.01896 157. BD*( 1) C 13 - C 17 0.02335 0.25338 158. BD*( 1) C 17 - N 18 0.00989 0.71762 159. BD*( 2) C 17 - N 18 0.02867 -0.07053 160. BD*( 3) C 17 - N 18 0.01521 -0.07050 ------------------------------- Total Lewis 53.68731 ( 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-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\21-No v-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\(NMe3C H2CN)+ MO ecm10\\1,1\C,0,0.58575604,-0.88683807,1.23746309\H,0,0.65848 605,-0.25028402,2.11984916\H,0,-0.36339003,-1.42203311,1.2345851\H,0,1 .41630211,-1.59195612,1.21504809\C,0,0.58560504,-0.88690007,-1.2374090 9\C,0,1.97499815,0.73895705,-0.000098\H,0,0.65826105,-0.25039502,-2.11 983716\H,0,1.41613211,-1.59204212,-1.21504409\H,0,-0.36355703,-1.42206 611,-1.2344051\H,0,2.79161221,0.017392,-0.000137\H,0,2.02712716,1.3597 331,-0.89502907\H,0,2.02724216,1.35976511,0.89480407\C,0,-0.46834804,1 .00217608,0.000037\H,0,-0.35390503,1.62887812,-0.88877007\H,0,-0.35389 303,1.62883213,0.88887507\N,0,0.66692305,-0.018587,0.\C,0,-1.77674614, 0.35460503,0.00003\N,0,-2.80521121,-0.18110201,-0.00001\\Version=EM64L -G09RevC.01\State=1-A\HF=-306.3937706\RMSD=2.964e-09\Dipole=2.2320956, 0.398235,0.0000157\Quadrupole=-3.3486492,2.0267663,1.3218828,-1.378668 9,-0.0000462,0.0000034\PG=C01 [X(C5H11N2)]\\@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 17.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 12:02:51 2012.