Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73322/Gau-32607.inp -scrdir=/home/scan-user-1/run/73322/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32608. 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 26-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3923294.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; -------------------- Ammonium MO Analysis -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.15057 1.33248 1.23257 H 0.93958 1.32715 1.22344 H -0.51939 2.35839 1.2225 H -0.51953 0.81127 2.11616 C -0.15032 -0.80253 0.00001 H -0.519 -1.30733 0.89322 H -0.51898 -1.30733 -0.8932 H 0.9398 -0.79121 0.00002 C -2.16298 0.62109 -0.00001 H -2.51503 1.65287 -0.00002 H -2.5157 0.10535 -0.89337 H -2.51572 0.10537 0.89336 C -0.15055 1.33247 -1.23257 H 0.9396 1.32717 -1.22341 H -0.51948 0.81123 -2.11616 H -0.5194 2.35837 -1.22253 N -0.65344 0.62075 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150566 1.332479 1.232575 2 1 0 0.939581 1.327152 1.223439 3 1 0 -0.519390 2.358385 1.222499 4 1 0 -0.519528 0.811270 2.116156 5 6 0 -0.150317 -0.802532 0.000009 6 1 0 -0.519000 -1.307330 0.893215 7 1 0 -0.518981 -1.307334 -0.893204 8 1 0 0.939801 -0.791210 0.000020 9 6 0 -2.162984 0.621095 -0.000009 10 1 0 -2.515033 1.652875 -0.000023 11 1 0 -2.515704 0.105346 -0.893372 12 1 0 -2.515715 0.105366 0.893362 13 6 0 -0.150552 1.332469 -1.232575 14 1 0 0.939596 1.327172 -1.223409 15 1 0 -0.519475 0.811233 -2.116156 16 1 0 -0.519404 2.358366 -1.222528 17 7 0 -0.653440 0.620750 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090199 0.000000 3 H 1.090237 1.786628 0.000000 4 H 1.090187 1.786639 1.786670 0.000000 5 C 2.465257 2.687046 3.409120 2.686774 0.000000 6 H 2.686913 3.029357 3.680475 2.446232 1.090214 7 H 3.409293 3.680774 4.232457 3.680316 1.090214 8 H 2.686661 2.446265 3.680169 3.029128 1.090177 9 C 2.464784 3.408996 2.685909 2.686126 2.465267 10 H 2.685638 3.679308 2.444359 3.027962 3.408944 11 H 3.408722 4.232340 3.679452 3.679716 2.686527 12 H 2.686038 3.679781 3.028158 2.445054 2.686534 13 C 2.465149 2.687084 2.686249 3.409075 2.465257 14 H 2.687068 2.446848 3.028945 3.680746 2.687061 15 H 3.409075 3.680749 3.679715 4.232312 2.686758 16 H 2.686264 3.028993 2.445027 3.679717 3.409119 17 N 1.509530 2.129207 2.128814 2.128931 1.509590 6 7 8 9 10 6 H 0.000000 7 H 1.786419 0.000000 8 H 1.786695 1.786695 0.000000 9 C 2.686885 2.686890 3.409088 0.000000 10 H 3.680330 3.680330 4.231953 1.090187 0.000000 11 H 3.028923 2.445929 3.680011 1.090186 1.786874 12 H 2.445931 3.028941 3.680014 1.090186 1.786874 13 C 3.409293 2.686908 2.686666 2.464784 2.685631 14 H 3.680788 3.029373 2.446287 3.408996 3.679295 15 H 3.680302 2.446209 3.029111 2.686141 3.027975 16 H 4.232457 3.680463 3.680181 2.685893 2.444334 17 N 2.129178 2.129178 2.128861 1.509544 2.128570 11 12 13 14 15 11 H 0.000000 12 H 1.786734 0.000000 13 C 2.686045 3.408722 0.000000 14 H 3.679794 4.232340 1.090198 0.000000 15 H 2.445078 3.679731 1.090187 1.786639 0.000000 16 H 3.028144 3.679437 1.090237 1.786629 1.786670 17 N 2.128799 2.128799 1.509530 2.129207 2.128931 16 17 16 H 0.000000 17 N 2.128814 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511976 1.232650 -0.705052 2 1 0 -0.156020 1.223769 -1.735464 3 1 0 -1.602000 1.222427 -0.686092 4 1 0 -0.137391 2.116176 -0.187775 5 6 0 1.509643 0.000211 -0.018289 6 1 0 1.868779 0.893362 0.493443 7 1 0 1.869024 -0.893057 0.493065 8 1 0 1.849826 0.000477 -1.054031 9 6 0 -0.486077 -0.000362 1.428999 10 1 0 -1.576263 -0.000519 1.430186 11 1 0 -0.111199 -0.893777 1.928781 12 1 0 -0.111457 0.892958 1.929146 13 6 0 -0.511637 -1.232499 -0.705560 14 1 0 -0.155712 -1.223079 -1.735978 15 1 0 -0.136781 -2.116136 -0.188668 16 1 0 -1.601664 -1.222601 -0.686567 17 7 0 0.000163 0.000000 -0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175800 4.6170484 4.6161221 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0789114954 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181270572 A.U. after 12 cycles Convg = 0.2437D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02632 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00430 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62472 Alpha virt. eigenvalues -- 0.62485 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73114 0.73117 0.73118 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27472 1.27489 1.27516 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69262 1.69278 Alpha virt. eigenvalues -- 1.69291 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40722 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47831 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23314 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96307 Alpha virt. eigenvalues -- 4.31122 4.33163 4.33171 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 -0.19022 -0.38640 0.70987 0.54463 2 2S -0.00003 -0.00977 -0.01957 0.03594 0.02679 3 2PX 0.00009 0.00000 -0.00024 0.00018 0.00013 4 2PY -0.00022 0.00011 0.00023 -0.00058 -0.00033 5 2PZ 0.00013 -0.00021 -0.00018 0.00025 0.00022 6 3S -0.00017 0.00387 0.00678 -0.01238 -0.00641 7 3PX -0.00002 -0.00049 0.00150 -0.00005 0.00017 8 3PY 0.00005 -0.00006 0.00001 0.00162 -0.00024 9 3PZ -0.00003 0.00150 0.00053 -0.00004 -0.00013 10 4XX 0.00004 0.00159 0.00348 -0.00621 -0.00499 11 4YY 0.00018 0.00162 0.00336 -0.00639 -0.00498 12 4ZZ 0.00007 0.00175 0.00339 -0.00622 -0.00501 13 4XY -0.00008 0.00001 -0.00009 0.00003 -0.00001 14 4XZ 0.00005 -0.00001 0.00005 -0.00002 0.00000 15 4YZ -0.00011 -0.00009 -0.00005 0.00004 0.00001 16 2 H 1S -0.00002 0.00012 -0.00004 0.00006 -0.00017 17 2S -0.00004 0.00023 -0.00114 0.00209 0.00107 18 3PX -0.00001 -0.00002 -0.00012 0.00004 0.00002 19 3PY 0.00004 0.00000 -0.00001 -0.00009 0.00001 20 3PZ -0.00004 0.00004 0.00003 -0.00012 -0.00007 21 3 H 1S -0.00002 -0.00011 0.00012 0.00006 -0.00014 22 2S -0.00004 -0.00092 -0.00032 0.00207 0.00126 23 3PX -0.00003 0.00003 0.00008 -0.00012 -0.00007 24 3PY 0.00004 0.00000 0.00000 -0.00009 0.00001 25 3PZ -0.00002 -0.00009 -0.00004 0.00000 0.00001 26 4 H 1S -0.00002 -0.00011 -0.00012 -0.00008 -0.00013 27 2S -0.00004 -0.00091 -0.00157 0.00138 0.00128 28 3PX -0.00001 0.00004 -0.00010 0.00007 0.00001 29 3PY 0.00005 0.00000 -0.00002 0.00007 0.00006 30 3PZ -0.00001 -0.00009 -0.00003 0.00010 0.00004 31 5 C 1S 0.00000 -0.20204 0.81540 -0.01654 0.52920 32 2S -0.00003 -0.01037 0.04127 -0.00084 0.02601 33 2PX -0.00027 0.00020 -0.00075 0.00002 -0.00040 34 2PY 0.00000 0.00000 0.00000 -0.00015 0.00000 35 2PZ 0.00000 -0.00015 -0.00004 0.00000 0.00003 36 3S -0.00017 0.00408 -0.01417 0.00029 -0.00614 37 3PX 0.00007 -0.00059 0.00154 -0.00003 -0.00023 38 3PY 0.00000 0.00000 0.00003 0.00157 0.00000 39 3PZ 0.00000 0.00146 0.00052 -0.00001 -0.00027 40 4XX 0.00027 0.00180 -0.00733 0.00015 -0.00485 41 4YY 0.00001 0.00169 -0.00716 0.00015 -0.00485 42 4ZZ 0.00001 0.00177 -0.00714 0.00014 -0.00487 43 4XY 0.00000 0.00000 0.00000 -0.00013 0.00000 44 4XZ 0.00000 -0.00012 -0.00004 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 6 H 1S -0.00002 -0.00011 -0.00002 -0.00014 -0.00013 47 2S -0.00004 -0.00095 0.00197 -0.00075 0.00123 48 3PX 0.00005 0.00003 -0.00002 0.00003 0.00003 49 3PY 0.00001 0.00000 0.00016 -0.00003 0.00005 50 3PZ 0.00001 -0.00010 0.00006 0.00004 0.00005 51 7 H 1S -0.00002 -0.00011 -0.00001 0.00014 -0.00013 52 2S -0.00004 -0.00094 0.00199 0.00067 0.00123 53 3PX 0.00005 0.00003 -0.00002 -0.00002 0.00003 54 3PY -0.00001 0.00000 -0.00016 -0.00002 -0.00005 55 3PZ 0.00001 -0.00010 0.00005 -0.00005 0.00005 56 8 H 1S -0.00002 0.00012 0.00007 0.00000 -0.00018 57 2S -0.00004 0.00020 0.00240 -0.00005 0.00102 58 3PX 0.00005 -0.00001 -0.00004 0.00000 0.00004 59 3PY 0.00000 0.00000 0.00000 -0.00010 0.00000 60 3PZ -0.00002 0.00005 -0.00016 0.00000 -0.00007 61 9 C 1S 0.00000 0.93423 0.01304 -0.00077 0.33625 62 2S -0.00003 0.04716 0.00065 -0.00004 0.01624 63 2PX 0.00009 0.00027 -0.00014 0.00000 0.00007 64 2PY 0.00000 0.00000 0.00000 -0.00015 0.00000 65 2PZ -0.00025 -0.00080 -0.00006 0.00000 -0.00021 66 3S -0.00017 -0.01574 -0.00019 0.00001 -0.00278 67 3PX -0.00002 -0.00052 0.00149 -0.00003 0.00017 68 3PY 0.00000 0.00000 0.00003 0.00157 0.00000 69 3PZ 0.00006 0.00147 0.00052 -0.00001 -0.00057 70 4XX 0.00004 -0.00825 -0.00001 0.00000 -0.00316 71 4YY 0.00001 -0.00823 -0.00016 0.00001 -0.00317 72 4ZZ 0.00024 -0.00840 -0.00018 0.00001 -0.00312 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00009 0.00007 -0.00009 0.00000 -0.00002 75 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 76 10 H 1S -0.00002 -0.00001 0.00016 0.00000 -0.00015 77 2S -0.00004 0.00239 0.00085 -0.00002 0.00065 78 3PX -0.00003 -0.00016 0.00001 0.00000 -0.00004 79 3PY 0.00000 0.00000 0.00000 -0.00010 0.00000 80 3PZ 0.00004 -0.00008 -0.00003 0.00000 0.00003 81 11 H 1S -0.00002 -0.00001 -0.00008 0.00014 -0.00015 82 2S -0.00004 0.00240 -0.00037 0.00072 0.00067 83 3PX -0.00001 0.00009 -0.00008 -0.00003 0.00000 84 3PY -0.00001 -0.00016 -0.00005 -0.00003 -0.00002 85 3PZ 0.00005 0.00001 -0.00001 -0.00004 0.00004 86 12 H 1S -0.00002 -0.00001 -0.00009 -0.00014 -0.00015 87 2S -0.00004 0.00240 -0.00039 -0.00071 0.00067 88 3PX -0.00001 0.00009 -0.00008 0.00004 0.00000 89 3PY 0.00001 0.00016 0.00005 -0.00003 0.00002 90 3PZ 0.00005 0.00001 -0.00001 0.00004 0.00004 91 13 C 1S 0.00000 -0.19072 -0.41453 -0.69426 0.54390 92 2S -0.00003 -0.00980 -0.02100 -0.03515 0.02676 93 2PX 0.00009 0.00000 -0.00025 -0.00017 0.00013 94 2PY 0.00022 -0.00011 -0.00025 -0.00057 0.00033 95 2PZ 0.00013 -0.00021 -0.00019 -0.00024 0.00022 96 3S -0.00017 0.00388 0.00727 0.01210 -0.00640 97 3PX -0.00002 -0.00049 0.00150 -0.00001 0.00017 98 3PY -0.00005 0.00006 0.00006 0.00162 0.00025 99 3PZ -0.00003 0.00150 0.00053 0.00001 -0.00013 100 4XX 0.00004 0.00159 0.00373 0.00607 -0.00498 101 4YY 0.00018 0.00162 0.00362 0.00626 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0.28074 108 3PX 0.00263 109 3PY 0.00166 110 3PZ 0.00757 111 15 H 1S 0.52577 112 2S 0.28075 113 3PX 0.00269 114 3PY 0.00612 115 3PZ 0.00305 116 16 H 1S 0.52576 117 2S 0.28079 118 3PX 0.00813 119 3PY 0.00166 120 3PZ 0.00208 121 17 N 1S 1.99176 122 2S 0.77963 123 2PX 0.82465 124 2PY 0.82466 125 2PZ 0.82469 126 3S 0.88673 127 3PX 0.41429 128 3PY 0.41420 129 3PZ 0.41428 130 4XX -0.00209 131 4YY -0.00284 132 4ZZ -0.00280 133 4XY 0.00950 134 4XZ 0.00940 135 4YZ 0.01088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928693 0.390107 0.390113 0.390117 -0.045887 -0.002986 2 H 0.390107 0.499864 -0.023033 -0.023032 -0.002985 -0.000388 3 H 0.390113 -0.023033 0.499960 -0.023037 0.003861 0.000010 4 H 0.390117 -0.023032 -0.023037 0.499912 -0.002986 0.003153 5 C -0.045887 -0.002985 0.003861 -0.002986 4.928628 0.390112 6 H -0.002986 -0.000388 0.000010 0.003153 0.390112 0.499901 7 H 0.003858 0.000010 -0.000192 0.000010 0.390112 -0.023057 8 H -0.002985 0.003155 0.000010 -0.000389 0.390111 -0.023027 9 C -0.045925 0.003861 -0.002998 -0.002992 -0.045871 -0.002987 10 H -0.002995 0.000011 0.003163 -0.000390 0.003862 0.000010 11 H 0.003864 -0.000192 0.000011 0.000011 -0.002986 -0.000389 12 H -0.002992 0.000011 -0.000390 0.003159 -0.002986 0.003155 13 C -0.045905 -0.002981 -0.002993 0.003861 -0.045887 0.003858 14 H -0.002981 0.003150 -0.000389 0.000010 -0.002985 0.000010 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002986 0.000010 16 H -0.002993 -0.000389 0.003160 0.000011 0.003861 -0.000192 17 N 0.240665 -0.028822 -0.028858 -0.028846 0.240621 -0.028828 7 8 9 10 11 12 1 C 0.003858 -0.002985 -0.045925 -0.002995 0.003864 -0.002992 2 H 0.000010 0.003155 0.003861 0.000011 -0.000192 0.000011 3 H -0.000192 0.000010 -0.002998 0.003163 0.000011 -0.000390 4 H 0.000010 -0.000389 -0.002992 -0.000390 0.000011 0.003159 5 C 0.390112 0.390111 -0.045871 0.003862 -0.002986 -0.002986 6 H -0.023057 -0.023027 -0.002987 0.000010 -0.000389 0.003155 7 H 0.499901 -0.023027 -0.002988 0.000010 0.003155 -0.000389 8 H -0.023027 0.499912 0.003860 -0.000193 0.000010 0.000010 9 C -0.002988 0.003860 4.928753 0.390130 0.390119 0.390118 10 H 0.000010 -0.000193 0.390130 0.499913 -0.023017 -0.023017 11 H 0.003155 0.000010 0.390119 -0.023017 0.499877 -0.023027 12 H -0.000389 0.000010 0.390118 -0.023017 -0.023027 0.499877 13 C -0.002986 -0.002985 -0.045925 -0.002995 -0.002992 0.003864 14 H -0.000388 0.003154 0.003861 0.000011 0.000011 -0.000192 15 H 0.003153 -0.000389 -0.002992 -0.000390 0.003159 0.000011 16 H 0.000010 0.000010 -0.002998 0.003164 -0.000390 0.000011 17 N -0.028828 -0.028854 0.240640 -0.028875 -0.028863 -0.028862 13 14 15 16 17 1 C -0.045905 -0.002981 0.003861 -0.002993 0.240665 2 H -0.002981 0.003150 0.000010 -0.000389 -0.028822 3 H -0.002993 -0.000389 0.000011 0.003160 -0.028858 4 H 0.003861 0.000010 -0.000192 0.000011 -0.028846 5 C -0.045887 -0.002985 -0.002986 0.003861 0.240621 6 H 0.003858 0.000010 0.000010 -0.000192 -0.028828 7 H -0.002986 -0.000388 0.003153 0.000010 -0.028828 8 H -0.002985 0.003154 -0.000389 0.000010 -0.028854 9 C -0.045925 0.003861 -0.002992 -0.002998 0.240640 10 H -0.002995 0.000011 -0.000390 0.003164 -0.028875 11 H -0.002992 0.000011 0.003159 -0.000390 -0.028863 12 H 0.003864 -0.000192 0.000011 0.000011 -0.028862 13 C 4.928693 0.390107 0.390117 0.390113 0.240665 14 H 0.390107 0.499864 -0.023032 -0.023034 -0.028822 15 H 0.390117 -0.023032 0.499912 -0.023036 -0.028846 16 H 0.390113 -0.023034 -0.023036 0.499960 -0.028858 17 N 0.240665 -0.028822 -0.028846 -0.028858 6.780511 Mulliken atomic charges: 1 1 C -0.195628 2 H 0.181645 3 H 0.181591 4 H 0.181620 5 C -0.195609 6 H 0.181636 7 H 0.181636 8 H 0.181613 9 C -0.195667 10 H 0.181597 11 H 0.181640 12 H 0.181640 13 C -0.195628 14 H 0.181645 15 H 0.181620 16 H 0.181590 17 N -0.396941 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349227 5 C 0.349276 9 C 0.349210 13 C 0.349227 17 N -0.396941 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1561 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8363 YY= -25.8381 ZZ= -25.8402 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0019 YY= 0.0001 ZZ= -0.0020 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1420 YYY= 0.0003 ZZZ= 0.8147 XYY= -0.5772 XXY= 0.0003 XXZ= -0.0255 XZZ= -0.5537 YZZ= -0.0005 YYZ= -0.7965 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3879 YYYY= -171.5520 ZZZZ= -171.2810 XXXY= 0.0018 XXXZ= -0.1488 YYYX= -0.0042 YYYZ= 0.0020 ZZZX= -4.3818 ZZZY= -0.0007 XXYY= -60.2751 XXZZ= -60.4801 YYZZ= -57.2762 XXYZ= -0.0013 YYXZ= 4.5486 ZZXY= 0.0024 N-N= 2.130789114954D+02 E-N=-9.116182233583D+02 KE= 2.120109235778D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648769 21.960537 2 O -10.414364 15.884762 3 O -10.414356 15.884883 4 O -10.414355 15.884884 5 O -10.414339 15.881077 6 O -1.196369 1.779331 7 O -0.925541 1.424981 8 O -0.925527 1.425039 9 O -0.925499 1.425079 10 O -0.807428 1.477601 11 O -0.698951 1.209539 12 O -0.698913 1.209729 13 O -0.698875 1.209738 14 O -0.622472 1.005198 15 O -0.622464 1.005141 16 O -0.580372 1.123493 17 O -0.580351 1.123483 18 O -0.580338 1.123505 19 O -0.579353 1.322520 20 O -0.579324 1.322380 21 O -0.579289 1.322566 22 V -0.133051 1.097967 23 V -0.068658 1.893935 24 V -0.066689 1.236731 25 V -0.066639 1.237081 26 V -0.066608 1.237876 27 V -0.026338 1.423324 28 V -0.026325 1.422975 29 V -0.026302 1.423231 30 V -0.011637 0.925557 31 V -0.011582 0.925556 32 V -0.004307 1.250018 33 V -0.004295 1.250697 34 V -0.004292 1.250802 35 V 0.038832 1.082437 36 V 0.038872 1.082428 37 V 0.038878 1.082404 38 V 0.291619 1.860486 39 V 0.291658 1.860648 40 V 0.291682 1.860778 41 V 0.296770 1.612214 42 V 0.296797 1.612302 43 V 0.371259 2.561460 44 V 0.448341 1.799351 45 V 0.448388 1.799422 46 V 0.448423 1.799596 47 V 0.548216 2.690072 48 V 0.548261 2.689996 49 V 0.548312 2.690010 50 V 0.624712 2.183591 51 V 0.624724 2.183666 52 V 0.624853 2.185320 53 V 0.678459 2.039770 54 V 0.678528 2.039797 55 V 0.678560 2.038333 56 V 0.679594 2.465215 57 V 0.729982 2.009117 58 V 0.731142 2.542456 59 V 0.731171 2.542705 60 V 0.731178 2.542173 61 V 0.738250 2.409697 62 V 0.738279 2.409793 63 V 0.779112 2.515008 64 V 0.779127 2.514928 65 V 0.779190 2.514663 66 V 1.035882 2.366665 67 V 1.035901 2.366752 68 V 1.274721 2.475616 69 V 1.274893 2.475838 70 V 1.275159 2.476137 71 V 1.302836 2.559906 72 V 1.302856 2.559931 73 V 1.302865 2.559916 74 V 1.588169 3.270690 75 V 1.618701 3.118549 76 V 1.618730 3.118764 77 V 1.618752 3.119707 78 V 1.639053 2.948458 79 V 1.639161 2.948575 80 V 1.692624 3.372280 81 V 1.692782 3.372039 82 V 1.692912 3.371122 83 V 1.822108 2.892553 84 V 1.822220 2.892566 85 V 1.822251 2.892436 86 V 1.836546 2.834198 87 V 1.868333 3.234354 88 V 1.868445 3.234613 89 V 1.868542 3.234857 90 V 1.905989 3.698475 91 V 1.913015 3.202202 92 V 1.913032 3.202129 93 V 1.913164 3.202316 94 V 1.923414 3.138632 95 V 1.923529 3.138744 96 V 2.104909 3.465337 97 V 2.105013 3.465440 98 V 2.105058 3.465400 99 V 2.218128 3.347200 100 V 2.218307 3.347486 101 V 2.218317 3.347511 102 V 2.407217 3.679576 103 V 2.407242 3.679621 104 V 2.441308 3.627322 105 V 2.441347 3.627311 106 V 2.441414 3.626416 107 V 2.472104 3.568429 108 V 2.478021 3.770581 109 V 2.478315 3.769568 110 V 2.478342 3.769128 111 V 2.663921 3.788268 112 V 2.663973 3.788308 113 V 2.664043 3.788395 114 V 2.712487 4.020322 115 V 2.712599 4.020471 116 V 2.752506 4.201292 117 V 2.752512 4.201263 118 V 2.752699 4.201698 119 V 2.959764 4.909374 120 V 3.037517 4.951189 121 V 3.037518 4.951138 122 V 3.037680 4.951363 123 V 3.205122 5.056444 124 V 3.205130 5.056491 125 V 3.205181 5.056398 126 V 3.233137 5.098852 127 V 3.233236 5.098863 128 V 3.233253 5.098798 129 V 3.324267 5.146896 130 V 3.324346 5.146847 131 V 3.963067 10.540364 132 V 4.311225 10.095633 133 V 4.331625 10.115263 134 V 4.331713 10.115344 135 V 4.331750 10.115425 Total kinetic energy from orbitals= 2.120109235778D+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: Ammonium MO Analysis Storage needed: 55694 in NPA, 73609 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29168 2 C 1 S Val( 2S) 1.11524 -0.47643 3 C 1 S Ryd( 3S) 0.00132 1.10848 4 C 1 S Ryd( 4S) 0.00001 4.13151 5 C 1 px Val( 2p) 1.22907 -0.29699 6 C 1 px Ryd( 3p) 0.00309 0.51005 7 C 1 py Val( 2p) 0.94831 -0.27520 8 C 1 py Ryd( 3p) 0.00319 0.44002 9 C 1 pz Val( 2p) 1.17683 -0.29290 10 C 1 pz Ryd( 3p) 0.00311 0.49719 11 C 1 dxy Ryd( 3d) 0.00057 1.97220 12 C 1 dxz Ryd( 3d) 0.00047 2.00222 13 C 1 dyz Ryd( 3d) 0.00094 2.07896 14 C 1 dx2y2 Ryd( 3d) 0.00100 2.23787 15 C 1 dz2 Ryd( 3d) 0.00078 2.21210 16 H 2 S Val( 1S) 0.72991 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47449 18 H 2 px Ryd( 2p) 0.00008 2.22599 19 H 2 py Ryd( 2p) 0.00005 2.11735 20 H 2 pz Ryd( 2p) 0.00037 2.75911 21 H 3 S Val( 1S) 0.72997 -0.09201 22 H 3 S Ryd( 2S) 0.00050 0.47469 23 H 3 px Ryd( 2p) 0.00039 2.83218 24 H 3 py Ryd( 2p) 0.00005 2.11718 25 H 3 pz Ryd( 2p) 0.00006 2.15286 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47458 28 H 4 px Ryd( 2p) 0.00008 2.23319 29 H 4 py Ryd( 2p) 0.00032 2.57864 30 H 4 pz Ryd( 2p) 0.00010 2.29059 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11524 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10829 34 C 5 S Ryd( 4S) 0.00001 4.13154 35 C 5 px Val( 2p) 0.77879 -0.26205 36 C 5 px Ryd( 3p) 0.00325 0.39770 37 C 5 py Val( 2p) 1.28774 -0.30152 38 C 5 py Ryd( 3p) 0.00307 0.52470 39 C 5 pz Val( 2p) 1.28767 -0.30149 40 C 5 pz Ryd( 3p) 0.00307 0.52470 41 C 5 dxy Ryd( 3d) 0.00042 2.00568 42 C 5 dxz Ryd( 3d) 0.00040 1.99496 43 C 5 dyz Ryd( 3d) 0.00069 2.18161 44 C 5 dx2y2 Ryd( 3d) 0.00133 2.14052 45 C 5 dz2 Ryd( 3d) 0.00093 2.18052 46 H 6 S Val( 1S) 0.72993 -0.09195 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00012 2.17749 49 H 6 py Ryd( 2p) 0.00026 2.61043 50 H 6 pz Ryd( 2p) 0.00012 2.31445 51 H 7 S Val( 1S) 0.72993 -0.09195 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00012 2.17759 54 H 7 py Ryd( 2p) 0.00026 2.61054 55 H 7 pz Ryd( 2p) 0.00012 2.31424 56 H 8 S Val( 1S) 0.72995 -0.09193 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00011 2.16942 59 H 8 py Ryd( 2p) 0.00006 2.17019 60 H 8 pz Ryd( 2p) 0.00033 2.76277 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11528 -0.47644 63 C 9 S Ryd( 3S) 0.00132 1.10867 64 C 9 S Ryd( 4S) 0.00001 4.13141 65 C 9 px Val( 2p) 1.23485 -0.29743 66 C 9 px Ryd( 3p) 0.00308 0.51146 67 C 9 py Val( 2p) 1.28774 -0.30152 68 C 9 py Ryd( 3p) 0.00307 0.52481 69 C 9 pz Val( 2p) 0.83148 -0.26616 70 C 9 pz Ryd( 3p) 0.00324 0.41097 71 C 9 dxy Ryd( 3d) 0.00045 2.03318 72 C 9 dxz Ryd( 3d) 0.00058 1.94667 73 C 9 dyz Ryd( 3d) 0.00066 2.15410 74 C 9 dx2y2 Ryd( 3d) 0.00089 2.29709 75 C 9 dz2 Ryd( 3d) 0.00119 2.07252 76 H 10 S Val( 1S) 0.72998 -0.09199 77 H 10 S Ryd( 2S) 0.00050 0.47469 78 H 10 px Ryd( 2p) 0.00039 2.83262 79 H 10 py Ryd( 2p) 0.00006 2.17021 80 H 10 pz Ryd( 2p) 0.00005 2.09942 81 H 11 S Val( 1S) 0.72995 -0.09195 82 H 11 S Ryd( 2S) 0.00050 0.47459 83 H 11 px Ryd( 2p) 0.00008 2.23448 84 H 11 py Ryd( 2p) 0.00026 2.61074 85 H 11 pz Ryd( 2p) 0.00016 2.25712 86 H 12 S Val( 1S) 0.72995 -0.09195 87 H 12 S Ryd( 2S) 0.00050 0.47459 88 H 12 px Ryd( 2p) 0.00008 2.23438 89 H 12 py Ryd( 2p) 0.00026 2.61063 90 H 12 pz Ryd( 2p) 0.00016 2.25733 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11524 -0.47643 93 C 13 S Ryd( 3S) 0.00132 1.10848 94 C 13 S Ryd( 4S) 0.00001 4.13151 95 C 13 px Val( 2p) 1.22915 -0.29699 96 C 13 px Ryd( 3p) 0.00309 0.51007 97 C 13 py Val( 2p) 0.94840 -0.27521 98 C 13 py Ryd( 3p) 0.00319 0.44004 99 C 13 pz Val( 2p) 1.17667 -0.29289 100 C 13 pz Ryd( 3p) 0.00311 0.49715 101 C 13 dxy Ryd( 3d) 0.00057 1.97229 102 C 13 dxz Ryd( 3d) 0.00047 2.00221 103 C 13 dyz Ryd( 3d) 0.00094 2.07885 104 C 13 dx2y2 Ryd( 3d) 0.00100 2.23788 105 C 13 dz2 Ryd( 3d) 0.00078 2.21214 106 H 14 S Val( 1S) 0.72991 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47449 108 H 14 px Ryd( 2p) 0.00008 2.22599 109 H 14 py Ryd( 2p) 0.00005 2.11735 110 H 14 pz Ryd( 2p) 0.00037 2.75910 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00008 2.23331 114 H 15 py Ryd( 2p) 0.00032 2.57876 115 H 15 pz Ryd( 2p) 0.00010 2.29035 116 H 16 S Val( 1S) 0.72997 -0.09201 117 H 16 S Ryd( 2S) 0.00050 0.47469 118 H 16 px Ryd( 2p) 0.00039 2.83219 119 H 16 py Ryd( 2p) 0.00005 2.11720 120 H 16 pz Ryd( 2p) 0.00006 2.15283 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25390 -0.81912 123 N 17 S Ryd( 3S) 0.00062 1.57277 124 N 17 S Ryd( 4S) 0.00000 3.84409 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77532 127 N 17 py Val( 2p) 1.34525 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77527 129 N 17 pz Val( 2p) 1.34529 -0.49703 130 N 17 pz Ryd( 3p) 0.00024 0.77519 131 N 17 dxy Ryd( 3d) 0.00082 1.86062 132 N 17 dxz Ryd( 3d) 0.00081 1.85091 133 N 17 dyz Ryd( 3d) 0.00093 1.99331 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10301 135 N 17 dz2 Ryd( 3d) 0.00097 2.04122 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48341 1.99947 4.46945 0.01449 6.48341 H 2 0.26909 0.00000 0.72991 0.00100 0.73091 H 3 0.26903 0.00000 0.72997 0.00100 0.73097 H 4 0.26905 0.00000 0.72994 0.00100 0.73095 C 5 -0.48340 1.99947 4.46945 0.01449 6.48340 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26905 0.00000 0.72995 0.00100 0.73095 C 9 -0.48331 1.99947 4.46936 0.01449 6.48331 H 10 0.26902 0.00000 0.72998 0.00100 0.73098 H 11 0.26905 0.00000 0.72995 0.00100 0.73095 H 12 0.26905 0.00000 0.72995 0.00100 0.73095 C 13 -0.48341 1.99947 4.46945 0.01449 6.48341 H 14 0.26909 0.00000 0.72991 0.00100 0.73091 H 15 0.26905 0.00000 0.72994 0.00100 0.73095 H 16 0.26903 0.00000 0.72997 0.00100 0.73097 N 17 -0.29510 1.99950 5.28969 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82966 0.17034 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82966 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17034 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2876 0.0142 0.0213 -0.0222 0.8071 -0.0018 0.0013 0.0138 -0.0042 -0.0028 -0.0175 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0056 0.0032 -0.0221 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8565 -0.0061 0.0222 -0.0222 -0.0231 0.0129 -0.0044 0.0030 -0.0001 -0.0193 0.0110 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0228 0.0032 -0.0016 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3023 -0.0144 0.6849 0.0097 0.4173 -0.0199 0.0117 0.0083 0.0162 -0.0074 -0.0011 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0059 -0.0207 -0.0082 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.3015 0.0128 -0.7254 -0.0308 0.4148 0.0176 -0.0195 0.0111 -0.0268 -0.0194 -0.0070 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2936 0.0001 0.7070 -0.0001 -0.4045 0.0000 -0.0086 0.0049 -0.0118 -0.0085 -0.0031 5. (1.99119) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2667 0.0220 0.7067 -0.0125 0.4050 -0.0075 0.0074 0.0042 0.0161 -0.0135 -0.0030 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0112 -0.0175 -0.0100 6. (1.99119) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2669 0.0220 -0.7068 0.0125 0.4047 -0.0075 -0.0074 0.0042 -0.0161 -0.0135 -0.0030 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0112 0.0175 -0.0100 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2519 -0.0223 -0.0002 0.0000 0.8192 -0.0142 0.0000 0.0078 0.0000 -0.0003 -0.0215 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0108 0.0000 -0.0204 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8883 -0.0377 -0.0001 0.0000 0.0108 0.0005 0.0000 -0.0008 0.0000 0.0352 -0.0203 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.8658 -0.0001 0.0001 0.0000 -0.0104 0.0000 0.0000 -0.0004 0.0000 0.0154 -0.0089 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.8569 -0.0065 0.0001 0.0000 0.0152 -0.0256 0.0000 -0.0046 0.0000 -0.0193 0.0114 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0227 0.0000 0.0039 10. (1.99119) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3020 -0.0140 -0.7068 0.0125 0.3791 0.0186 -0.0130 0.0059 -0.0120 -0.0111 -0.0074 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0060 0.0175 -0.0137 11. (1.99119) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3018 -0.0140 0.7067 -0.0125 0.3794 0.0186 0.0130 0.0059 0.0120 -0.0111 -0.0074 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0060 -0.0175 -0.0137 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.2863 0.0122 0.0002 0.0000 -0.8410 -0.0357 0.0000 -0.0214 0.0000 0.0037 0.0343 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2787 0.0001 -0.0002 0.0000 0.8198 -0.0001 0.0000 -0.0094 0.0000 0.0016 0.0150 13. (1.99119) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2875 0.0141 -0.0217 0.0222 0.8071 -0.0018 -0.0013 0.0138 0.0042 -0.0028 -0.0175 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0056 -0.0032 -0.0221 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3025 -0.0144 -0.6850 -0.0097 0.4170 -0.0199 -0.0117 0.0083 -0.0162 -0.0074 -0.0012 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0060 0.0207 -0.0082 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8565 -0.0061 -0.0219 0.0222 -0.0231 0.0129 0.0044 0.0030 0.0001 -0.0193 0.0110 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0228 -0.0032 -0.0016 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.3013 -0.0128 -0.7254 -0.0308 -0.4151 -0.0176 -0.0195 -0.0111 -0.0268 0.0194 0.0070 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.2934 -0.0001 0.7069 -0.0001 0.4048 0.0000 -0.0085 -0.0049 -0.0118 0.0085 0.0031 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0203 0.8838 0.0079 0.3432 -0.0010 -0.0421 -0.1756 0.1005 0.0177 0.2319 -0.0613 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.1259 0.0098 0.4269 0.0193 0.8382 0.0341 0.0034 -0.1618 0.1020 0.2471 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0149 -0.2062 -0.0357 0.4960 0.0204 -0.2835 -0.0632 0.0362 -0.0868 -0.0628 -0.0228 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0115 0.2636 0.0276 -0.6344 -0.0158 0.3628 -0.0781 0.0447 -0.1075 -0.0778 -0.0282 26. (0.00001) RY*( 5) C 1 s( 1.31%)p 2.63( 3.45%)d72.52( 95.23%) 27. (0.00001) RY*( 6) C 1 s( 0.39%)p 2.74( 1.08%)d99.99( 98.53%) 28. (0.00001) RY*( 7) C 1 s( 2.36%)p 1.28( 3.01%)d40.15( 94.64%) 29. (0.00001) RY*( 8) C 1 s( 1.39%)p 4.55( 6.32%)d66.45( 92.29%) 30. (0.00001) RY*( 9) C 1 s( 0.19%)p34.06( 6.34%)d99.99( 93.48%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0112 0.0064 -0.0444 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0456 0.0063 -0.0032 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0120 0.0414 0.0165 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0219 0.9491 0.0000 0.0000 -0.3027 0.0000 -0.0842 0.0001 0.0000 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0117 0.0000 0.0000 0.0219 0.9490 0.0000 -0.3006 -0.0001 0.0403 0.0824 46. (0.00145) RY*( 3) C 5 s( 61.16%)p 0.61( 37.11%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0070 -0.0438 0.6076 0.0000 0.0001 0.0005 -0.0075 0.0000 -0.0027 0.0000 0.1139 -0.0657 47. (0.00027) RY*( 4) C 5 s( 36.91%)p 1.64( 60.44%)d 0.07( 2.65%) 0.0000 0.0160 0.5765 0.1911 0.0338 -0.7767 0.0000 -0.0001 -0.0004 0.0095 0.0000 -0.0036 0.0000 0.1410 -0.0813 48. (0.00001) RY*( 5) C 5 s( 0.00%)p 1.00( 9.24%)d 9.82( 90.76%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 9.13%)d 9.96( 90.87%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 51. (0.00002) RY*( 8) C 5 s( 4.28%)p 0.09( 0.39%)d22.26( 95.33%) 52. (0.00001) RY*( 9) C 5 s( 1.35%)p 0.54( 0.74%)d72.42( 97.91%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0225 0.0349 0.0202 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0225 -0.0349 0.0202 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0213 0.0000 -0.0410 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0005 0.0000 0.0207 0.8983 0.0000 0.0000 0.0070 0.3061 0.0001 -0.2125 0.0000 0.1755 -0.1516 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0219 0.9490 0.0000 0.0002 0.0140 0.0000 -0.3143 -0.0001 -0.0001 68. (0.00145) RY*( 3) C 9 s( 61.21%)p 0.61( 37.06%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0070 0.0141 -0.1962 0.0000 -0.0001 -0.0414 0.5747 0.0000 -0.0693 0.0000 0.0118 0.1111 69. (0.00027) RY*( 4) C 9 s( 36.86%)p 1.64( 60.49%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1908 -0.0109 0.2504 0.0000 0.0002 0.0320 -0.7356 0.0000 -0.0858 -0.0001 0.0147 0.1375 70. (0.00001) RY*( 5) C 9 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 71. (0.00001) RY*( 6) C 9 s( 1.53%)p 3.16( 4.85%)d61.10( 93.62%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 9.91%)d 9.10( 90.09%) 73. (0.00001) RY*( 8) C 9 s( 0.02%)p99.99( 3.03%)d99.99( 96.95%) 74. (0.00002) RY*( 9) C 9 s( 4.08%)p 0.59( 2.39%)d22.92( 93.53%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0456 0.0000 0.0074 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0124 -0.0352 0.0273 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0124 0.0352 0.0273 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0203 0.8839 -0.0079 -0.3430 -0.0010 -0.0421 0.1757 0.1006 -0.0177 0.2318 -0.0613 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.1259 -0.0098 -0.4273 0.0193 0.8380 -0.0341 0.0034 0.1616 0.1020 0.2473 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0149 -0.2060 0.0357 -0.4959 0.0204 -0.2837 0.0631 0.0362 0.0869 -0.0628 -0.0228 91. (0.00027) RY*( 4) C 13 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0115 0.2635 -0.0276 0.6344 -0.0158 0.3631 0.0780 0.0447 0.1076 -0.0778 -0.0281 92. (0.00001) RY*( 5) C 13 s( 1.31%)p 2.64( 3.46%)d72.63( 95.23%) 93. (0.00001) RY*( 6) C 13 s( 0.39%)p 2.74( 1.08%)d99.99( 98.53%) 94. (0.00001) RY*( 7) C 13 s( 2.36%)p 1.27( 3.00%)d40.10( 94.64%) 95. (0.00001) RY*( 8) C 13 s( 1.39%)p 4.55( 6.32%)d66.45( 92.29%) 96. (0.00001) RY*( 9) C 13 s( 0.19%)p34.27( 6.34%)d99.99( 93.47%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0112 -0.0064 -0.0444 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0120 -0.0414 0.0165 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0456 -0.0063 -0.0032 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.8093 0.0002 -0.5874 -0.0003 -0.0002 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0029 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0001 0.8232 -0.0001 0.2985 0.4829 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0001 -0.0010 0.0000 0.0000 -0.0001 -0.0003 0.0000 -0.0038 0.0000 -0.0025 0.0020 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0200 0.2392 0.0000 0.0001 0.5701 0.0001 0.7857 0.0000 0.0001 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0008 0.0001 -0.0166 -0.1962 0.0000 0.0000 -0.0112 -0.1347 0.0003 -0.3312 -0.0002 0.9128 0.0002 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.81%)d16.21( 94.19%) 0.0000 0.0000 0.0037 0.0001 -0.0112 -0.1335 0.0000 -0.0001 0.0166 0.1997 -0.0002 0.4403 0.0002 0.1608 -0.8498 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0003 0.0001 0.0000 -0.0015 0.0000 0.0000 0.0048 -0.9705 0.0000 0.1361 0.0001 -0.0941 -0.1750 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0017 0.0001 -0.0047 0.9714 0.0000 0.0000 0.0000 -0.0013 0.0001 -0.0061 0.0000 0.2063 -0.1170 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 -0.1410 0.0000 -0.1932 0.0000 -0.0001 119. (0.00000) RY*(10) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2876 -0.0142 -0.0213 0.0222 -0.8071 0.0018 -0.0013 -0.0138 0.0042 0.0028 0.0175 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0056 -0.0032 0.0221 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8565 0.0061 -0.0222 0.0222 0.0231 -0.0129 0.0044 -0.0030 0.0001 0.0193 -0.0110 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0228 -0.0032 0.0016 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3023 0.0144 -0.6849 -0.0097 -0.4173 0.0199 -0.0117 -0.0083 -0.0162 0.0074 0.0011 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0059 0.0207 0.0082 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.3015 0.0128 -0.7254 -0.0308 0.4148 0.0176 -0.0195 0.0111 -0.0268 -0.0194 -0.0070 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2936 0.0001 0.7070 -0.0001 -0.4045 0.0000 -0.0086 0.0049 -0.0118 -0.0085 -0.0031 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2667 -0.0220 -0.7067 0.0125 -0.4050 0.0075 -0.0074 -0.0042 -0.0161 0.0135 0.0030 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0112 0.0175 0.0100 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2669 -0.0220 0.7068 -0.0125 -0.4047 0.0075 0.0074 -0.0042 0.0161 0.0135 0.0030 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0112 -0.0175 0.0100 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2519 0.0223 0.0002 0.0000 -0.8192 0.0142 0.0000 -0.0078 0.0000 0.0003 0.0215 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0108 0.0000 0.0204 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8883 -0.0377 -0.0001 0.0000 0.0108 0.0005 0.0000 -0.0008 0.0000 0.0352 -0.0203 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.8658 -0.0001 0.0001 0.0000 -0.0104 0.0000 0.0000 -0.0004 0.0000 0.0154 -0.0089 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.8569 0.0065 -0.0001 0.0000 -0.0152 0.0256 0.0000 0.0046 0.0000 0.0193 -0.0114 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0227 0.0000 -0.0039 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3020 0.0140 0.7068 -0.0125 -0.3791 -0.0186 0.0130 -0.0059 0.0120 0.0111 0.0074 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0060 -0.0175 0.0137 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3018 0.0140 -0.7067 0.0125 -0.3794 -0.0186 -0.0130 -0.0059 -0.0120 0.0111 0.0074 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0060 0.0175 0.0137 131. (0.01802) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.2863 0.0122 0.0002 0.0000 -0.8410 -0.0357 0.0000 -0.0214 0.0000 0.0037 0.0343 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2787 0.0001 -0.0002 0.0000 0.8198 -0.0001 0.0000 -0.0094 0.0000 0.0016 0.0150 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2875 -0.0141 0.0217 -0.0222 -0.8071 0.0018 0.0013 -0.0138 -0.0042 0.0028 0.0175 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0056 0.0032 0.0221 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3025 0.0144 0.6850 0.0097 -0.4170 0.0199 0.0117 -0.0083 0.0162 0.0074 0.0012 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0060 -0.0207 0.0082 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8565 0.0061 0.0219 -0.0222 0.0231 -0.0129 -0.0044 -0.0030 -0.0001 0.0193 -0.0110 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0228 0.0032 0.0016 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.3013 -0.0128 -0.7254 -0.0308 -0.4151 -0.0176 -0.0195 -0.0111 -0.0268 0.0194 0.0070 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.2934 -0.0001 0.7069 -0.0001 0.4048 0.0000 -0.0085 -0.0049 -0.0118 0.0085 0.0031 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 0.96 1.60 0.035 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.96 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.50 1.60 0.025 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.78 1.60 0.032 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.25 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.25 1.60 0.040 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 1.11 1.60 0.038 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.11 1.60 0.038 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.50 1.60 0.025 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.78 1.60 0.032 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /118. RY*( 9) N 17 0.59 11.08 0.072 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /117. RY*( 8) N 17 0.89 11.08 0.088 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /116. RY*( 7) N 17 0.79 11.08 0.084 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /118. RY*( 9) N 17 0.59 11.08 0.072 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99119 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71138 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90680 125(v),129(v),133(v),44(v) 67(v),89(v),131(g),135(g) 127(g),88(v) 5. BD ( 1) C 5 - H 6 1.99119 -0.71139 135(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71139 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 66(v),22(v),88(v),121(v) 134(v),128(v),131(g),123(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71144 127(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71144 123(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71144 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90675 45(v),89(v),23(v),120(v) 132(v),126(v),123(g),135(g) 127(g) 13. BD ( 1) C 13 - H 14 1.99119 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71138 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90680 124(v),130(v),122(v),44(v) 67(v),23(v),131(g),123(g) 127(g),22(v) 17. CR ( 1) C 1 1.99946 -10.29153 118(v),32(v),40(v),36(v) 18. CR ( 1) C 5 1.99946 -10.29154 117(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 46(v),24(v),90(v),68(v) 22. RY*( 1) C 1 0.00304 0.69087 23. RY*( 2) C 1 0.00304 0.69118 24. RY*( 3) C 1 0.00145 0.91460 25. RY*( 4) C 1 0.00027 0.83213 26. RY*( 5) C 1 0.00001 1.93521 27. RY*( 6) C 1 0.00001 1.99198 28. RY*( 7) C 1 0.00001 2.02570 29. RY*( 8) C 1 0.00001 2.10730 30. RY*( 9) C 1 0.00001 2.08493 31. RY*( 10) C 1 0.00000 3.88477 32. RY*( 1) H 2 0.00050 0.46977 33. RY*( 2) H 2 0.00005 2.16751 34. RY*( 3) H 2 0.00005 2.16258 35. RY*( 4) H 2 0.00000 2.77204 36. RY*( 1) H 3 0.00050 0.46998 37. RY*( 2) H 3 0.00005 2.16221 38. RY*( 3) H 3 0.00005 2.16777 39. RY*( 4) H 3 0.00000 2.77192 40. RY*( 1) H 4 0.00050 0.46987 41. RY*( 2) H 4 0.00005 2.16634 42. RY*( 3) H 4 0.00005 2.16373 43. RY*( 4) H 4 0.00000 2.77204 44. RY*( 1) C 5 0.00304 0.69083 45. RY*( 2) C 5 0.00304 0.69093 46. RY*( 3) C 5 0.00145 0.91412 47. RY*( 4) C 5 0.00027 0.83251 48. RY*( 5) C 5 0.00001 1.87465 49. RY*( 6) C 5 0.00001 1.86779 50. RY*( 7) C 5 0.00001 2.14182 51. RY*( 8) C 5 0.00002 2.11852 52. RY*( 9) C 5 0.00001 2.14240 53. RY*( 10) C 5 0.00000 3.88471 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00005 2.16092 56. RY*( 3) H 6 0.00006 2.16907 57. RY*( 4) H 6 0.00000 2.77207 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00005 2.16091 60. RY*( 3) H 7 0.00006 2.16907 61. RY*( 4) H 7 0.00000 2.77207 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17019 64. RY*( 3) H 8 0.00005 2.15986 65. RY*( 4) H 8 0.00000 2.77203 66. RY*( 1) C 9 0.00304 0.69107 67. RY*( 2) C 9 0.00304 0.69123 68. RY*( 3) C 9 0.00145 0.91501 69. RY*( 4) C 9 0.00027 0.83174 70. RY*( 5) C 9 0.00001 2.03414 71. RY*( 6) C 9 0.00001 1.89163 72. RY*( 7) C 9 0.00001 1.98203 73. RY*( 8) C 9 0.00001 2.20445 74. RY*( 9) C 9 0.00002 2.03277 75. RY*( 10) C 9 0.00000 3.88487 76. RY*( 1) H 10 0.00050 0.46997 77. RY*( 2) H 10 0.00006 2.17021 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77189 80. RY*( 1) H 11 0.00050 0.46987 81. RY*( 2) H 11 0.00005 2.16706 82. RY*( 3) H 11 0.00005 2.16308 83. RY*( 4) H 11 0.00000 2.77189 84. RY*( 1) H 12 0.00050 0.46987 85. RY*( 2) H 12 0.00005 2.16707 86. RY*( 3) H 12 0.00005 2.16307 87. RY*( 4) H 12 0.00000 2.77189 88. RY*( 1) C 13 0.00304 0.69087 89. RY*( 2) C 13 0.00304 0.69118 90. RY*( 3) C 13 0.00145 0.91460 91. RY*( 4) C 13 0.00027 0.83213 92. RY*( 5) C 13 0.00001 1.93524 93. RY*( 6) C 13 0.00001 1.99195 94. RY*( 7) C 13 0.00001 2.02572 95. RY*( 8) C 13 0.00001 2.10735 96. RY*( 9) C 13 0.00001 2.08487 97. RY*( 10) C 13 0.00000 3.88477 98. RY*( 1) H 14 0.00050 0.46977 99. RY*( 2) H 14 0.00005 2.16751 100. RY*( 3) H 14 0.00005 2.16258 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00050 0.46987 103. RY*( 2) H 15 0.00005 2.16634 104. RY*( 3) H 15 0.00005 2.16373 105. RY*( 4) H 15 0.00000 2.77204 106. RY*( 1) H 16 0.00050 0.46998 107. RY*( 2) H 16 0.00005 2.16221 108. RY*( 3) H 16 0.00005 2.16777 109. RY*( 4) H 16 0.00000 2.77192 110. RY*( 1) N 17 0.00070 1.71272 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57248 113. RY*( 4) N 17 0.00058 2.12415 114. RY*( 5) N 17 0.00058 2.12465 115. RY*( 6) N 17 0.00058 2.12370 116. RY*( 7) N 17 0.00022 0.79072 117. RY*( 8) N 17 0.00022 0.78934 118. RY*( 9) N 17 0.00022 0.79007 119. RY*( 10) N 17 0.00000 3.84410 120. BD*( 1) C 1 - H 2 0.00459 0.27781 121. BD*( 1) C 1 - H 3 0.00458 0.27768 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06148 124. BD*( 1) C 5 - H 6 0.00458 0.27776 125. BD*( 1) C 5 - H 7 0.00458 0.27776 126. BD*( 1) C 5 - H 8 0.00458 0.27782 127. BD*( 1) C 5 - N 17 0.01804 0.06144 128. BD*( 1) C 9 - H 10 0.00459 0.27775 129. BD*( 1) C 9 - H 11 0.00459 0.27779 130. BD*( 1) C 9 - H 12 0.00459 0.27779 131. BD*( 1) C 9 - N 17 0.01802 0.06145 132. BD*( 1) C 13 - H 14 0.00459 0.27781 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27768 135. BD*( 1) C 13 - N 17 0.01803 0.06148 ------------------------------- Total Lewis 41.82966 ( 99.5944%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\26-F eb-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Ammon ium MO Analysis\\1,1\C,0,-0.15056594,1.33247946,1.23257482\H,0,0.93958 128,1.32715228,1.223439\H,0,-0.51939042,2.35838548,1.22249903\H,0,-0.5 1952772,0.81126996,2.11615629\C,0,-0.15031707,-0.80253187,0.00000872\H ,0,-0.51900019,-1.30732961,0.89321533\H,0,-0.51898089,-1.30733363,-0.8 9320369\H,0,0.93980096,-0.79121012,0.00002041\C,0,-2.16298426,0.621094 53,-0.00000893\H,0,-2.51503253,1.65287491,-0.00002277\H,0,-2.5157043,0 .10534577,-0.89337227\H,0,-2.51571508,0.10536628,0.89336207\C,0,-0.150 55155,1.33246941,-1.23257459\H,0,0.93959553,1.32717208,-1.22340889\H,0 ,-0.51947515,0.81123288,-2.11615607\H,0,-0.51940433,2.3583656,-1.22252 844\N,0,-0.65343996,0.62074984,0.00000005\\Version=EM64L-G09RevC.01\St ate=1-A\HF=-214.1812706\RMSD=2.437e-09\Dipole=0.0000768,-0.0001115,0.\ Quadrupole=-0.0020598,0.0019989,0.0000609,0.0002265,0.0000004,0.000000 4\PG=C01 [X(C4H12N1)]\\@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 1 minutes 29.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 19:46:59 2013.