Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63976/Gau-16760.inp -scrdir=/home/scan-user-1/run/63976/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16761. 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729208.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; ------------------ N(CH3)4_energy_HCP ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.89363 0.26481 -0.00007 H 3.54169 1.29663 -0.00017 H 3.5409 -0.25096 -0.89342 H 3.54082 -0.25082 0.89332 C 5.90607 0.97604 1.23257 H 5.53676 0.45507 2.11616 H 6.99622 0.97033 1.22364 H 5.53761 2.00207 1.2223 C 5.90616 -1.15901 0.00007 H 5.5375 -1.6638 -0.89315 H 6.99628 -1.1478 0.00014 H 5.53738 -1.66375 0.89327 C 5.90619 0.97595 -1.23258 H 6.99633 0.97052 -1.22338 H 5.53722 0.45474 -2.11616 H 5.53746 2.00189 -1.22256 N 5.40318 0.26432 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.893635 0.264812 -0.000071 2 1 0 3.541689 1.296626 -0.000168 3 1 0 3.540903 -0.250963 -0.893415 4 1 0 3.540817 -0.250823 0.893320 5 6 0 5.906071 0.976036 1.232574 6 1 0 5.536764 0.455071 2.116156 7 1 0 6.996218 0.970327 1.223641 8 1 0 5.537607 2.002069 1.222295 9 6 0 5.906161 -1.159012 0.000072 10 1 0 5.537495 -1.663800 -0.893147 11 1 0 6.996281 -1.147800 0.000142 12 1 0 5.537379 -1.663751 0.893271 13 6 0 5.906186 0.975952 -1.232575 14 1 0 6.996332 0.970517 -1.223383 15 1 0 5.537217 0.454744 -2.116155 16 1 0 5.537461 2.001894 -1.222557 17 7 0 5.403178 0.264319 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090186 1.786876 0.000000 4 H 1.090187 1.786874 1.786735 0.000000 5 C 2.464783 2.685654 3.408721 2.686020 0.000000 6 H 2.685980 3.027766 3.679601 2.444876 1.090187 7 H 3.408995 3.679396 4.232337 3.679690 1.090198 8 H 2.686054 2.444535 3.679566 3.028352 1.090237 9 C 2.465266 3.408943 2.686507 2.686550 2.465257 10 H 2.686895 3.680323 2.445913 3.028976 3.409292 11 H 3.409088 4.231953 3.680000 3.680023 2.686657 12 H 2.686877 3.680332 3.028884 2.445941 2.686919 13 C 2.464781 2.685611 2.686058 3.408721 2.465150 14 H 3.408994 3.679288 3.679793 4.232338 2.687085 15 H 2.686121 3.027920 2.445073 3.679725 3.409075 16 H 2.685906 2.444329 3.028191 3.679437 2.686248 17 N 1.509543 2.128568 2.128797 2.128798 1.509530 6 7 8 9 10 6 H 0.000000 7 H 1.786639 0.000000 8 H 1.786670 1.786629 0.000000 9 C 2.686918 2.686900 3.409120 0.000000 10 H 3.680424 3.680664 4.232457 1.090214 0.000000 11 H 3.029340 2.446101 3.680091 1.090177 1.786694 12 H 2.446396 3.029145 3.680556 1.090213 1.786418 13 C 3.409075 2.687229 2.686105 2.465257 2.686900 14 H 3.680835 2.447024 3.028749 2.687044 3.029337 15 H 4.232311 3.680863 3.679601 2.686773 2.446217 16 H 3.679628 3.029189 2.444852 3.409119 3.680465 17 N 2.128931 2.129206 2.128815 1.509590 2.129177 11 12 13 14 15 11 H 0.000000 12 H 1.786695 0.000000 13 C 2.686675 3.409292 0.000000 14 H 2.446279 3.680779 1.090198 0.000000 15 H 3.029147 3.680308 1.090187 1.786639 0.000000 16 H 3.680180 4.232456 1.090237 1.786629 1.786671 17 N 2.128862 2.129177 1.509530 2.129206 2.128930 16 17 16 H 0.000000 17 N 2.128813 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 -0.485689 -0.002766 1.429127 2 1 0 -1.575875 -0.003208 1.430608 3 1 0 -0.110443 -0.896880 1.927381 4 1 0 -0.111165 0.889852 1.930596 5 6 0 -0.512444 1.233666 -0.702933 6 1 0 -0.138172 2.116444 -0.184153 7 1 0 -0.156505 1.226677 -1.733365 8 1 0 -1.602464 1.223010 -0.683969 9 6 0 1.509638 0.000580 -0.018698 10 1 0 1.869357 -0.893434 0.491112 11 1 0 1.849543 0.002599 -1.054529 12 1 0 1.868711 0.892981 0.494384 13 6 0 -0.511552 -1.231480 -0.707399 14 1 0 -0.155879 -1.220343 -1.737886 15 1 0 -0.136386 -2.115860 -0.192005 16 1 0 -1.601576 -1.221838 -0.688124 17 7 0 0.000162 0.000000 -0.000091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175833 4.6170526 4.6161220 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 213.0789597499 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) = -214.181270529 A.U. after 12 cycles Convg = 0.2441D-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 1.91301 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 -- 4.31123 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 0.93398 0.01112 -0.00661 0.33695 2 2S -0.00003 0.04715 0.00055 -0.00033 0.01628 3 2PX 0.00009 0.00027 -0.00014 0.00002 0.00007 4 2PY 0.00000 0.00000 -0.00003 -0.00015 0.00000 5 2PZ -0.00025 -0.00080 -0.00006 0.00001 -0.00021 6 3S -0.00017 -0.01574 -0.00016 0.00009 -0.00279 7 3PX -0.00002 -0.00051 0.00146 -0.00027 0.00017 8 3PY 0.00000 0.00000 0.00029 0.00155 0.00001 9 3PZ 0.00006 0.00147 0.00051 -0.00009 -0.00057 10 4XX 0.00004 -0.00825 0.00000 0.00004 -0.00317 11 4YY 0.00001 -0.00823 -0.00014 0.00007 -0.00317 12 4ZZ 0.00024 -0.00839 -0.00016 0.00007 -0.00313 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00009 0.00007 -0.00009 0.00002 -0.00002 15 4YZ 0.00000 0.00000 -0.00002 -0.00013 0.00000 16 2 H 1S -0.00002 -0.00001 0.00016 -0.00003 -0.00015 17 2S -0.00004 0.00239 0.00084 -0.00016 0.00065 18 3PX -0.00003 -0.00016 0.00001 0.00000 -0.00004 19 3PY 0.00000 0.00000 -0.00002 -0.00010 0.00000 20 3PZ 0.00004 -0.00008 -0.00003 0.00000 0.00003 21 3 H 1S -0.00002 -0.00001 -0.00006 0.00015 -0.00015 22 2S -0.00004 0.00240 -0.00025 0.00076 0.00067 23 3PX -0.00001 0.00009 -0.00008 -0.00002 0.00000 24 3PY -0.00001 -0.00016 -0.00005 -0.00002 -0.00002 25 3PZ 0.00005 0.00001 -0.00002 -0.00003 0.00004 26 4 H 1S -0.00002 -0.00001 -0.00011 -0.00012 -0.00015 27 2S -0.00004 0.00239 -0.00051 -0.00064 0.00066 28 3PX -0.00001 0.00009 -0.00007 0.00005 0.00000 29 3PY 0.00001 0.00016 0.00004 -0.00004 0.00002 30 3PZ 0.00005 0.00001 0.00000 0.00004 0.00004 31 5 C 1S 0.00000 -0.18893 -0.26713 0.76146 0.54695 32 2S -0.00003 -0.00971 -0.01353 0.03856 0.02691 33 2PX 0.00009 0.00000 -0.00021 0.00022 0.00013 34 2PY -0.00022 0.00011 0.00013 -0.00061 -0.00033 35 2PZ 0.00013 -0.00021 -0.00014 0.00027 0.00022 36 3S -0.00017 0.00385 0.00469 -0.01330 -0.00645 37 3PX -0.00002 -0.00049 0.00147 -0.00029 0.00017 38 3PY 0.00005 -0.00006 0.00027 0.00160 -0.00024 39 3PZ -0.00003 0.00150 0.00052 -0.00012 -0.00013 40 4XX 0.00004 0.00157 0.00244 -0.00668 -0.00501 41 4YY 0.00018 0.00161 0.00229 -0.00684 -0.00500 42 4ZZ 0.00007 0.00173 0.00235 -0.00667 -0.00503 43 4XY -0.00008 0.00001 -0.00008 0.00004 -0.00001 44 4XZ 0.00005 -0.00001 0.00005 -0.00003 0.00000 45 4YZ -0.00011 -0.00009 -0.00004 0.00005 0.00001 46 6 H 1S -0.00002 -0.00011 -0.00013 -0.00005 -0.00013 47 2S -0.00004 -0.00091 -0.00133 0.00162 0.00128 48 3PX -0.00001 0.00004 -0.00008 0.00009 0.00001 49 3PY 0.00005 0.00000 -0.00001 0.00008 0.00006 50 3PZ -0.00001 -0.00009 -0.00002 0.00010 0.00004 51 7 H 1S -0.00002 0.00012 -0.00002 0.00007 -0.00017 52 2S -0.00004 0.00024 -0.00078 0.00224 0.00108 53 3PX -0.00001 -0.00002 -0.00011 0.00005 0.00002 54 3PY 0.00004 0.00000 -0.00002 -0.00009 0.00001 55 3PZ -0.00004 0.00004 0.00001 -0.00012 -0.00007 56 8 H 1S -0.00002 -0.00011 0.00013 0.00004 -0.00014 57 2S -0.00004 -0.00092 0.00002 0.00210 0.00127 58 3PX -0.00003 0.00003 0.00005 -0.00013 -0.00007 59 3PY 0.00004 0.00000 -0.00002 -0.00009 0.00001 60 3PZ -0.00002 -0.00009 -0.00004 0.00000 0.00001 61 9 C 1S 0.00000 -0.20191 0.80133 -0.14974 0.52980 62 2S -0.00003 -0.01036 0.04056 -0.00758 0.02604 63 2PX -0.00027 0.00020 -0.00074 0.00014 -0.00040 64 2PY 0.00000 0.00000 -0.00003 -0.00015 0.00000 65 2PZ 0.00000 -0.00015 -0.00004 0.00001 0.00003 66 3S -0.00017 0.00407 -0.01393 0.00259 -0.00615 67 3PX 0.00007 -0.00059 0.00152 -0.00028 -0.00023 68 3PY 0.00000 0.00000 0.00029 0.00155 0.00001 69 3PZ 0.00000 0.00146 0.00051 -0.00009 -0.00027 70 4XX 0.00027 0.00179 -0.00721 0.00135 -0.00486 71 4YY 0.00001 0.00169 -0.00704 0.00132 -0.00486 72 4ZZ 0.00001 0.00177 -0.00701 0.00131 -0.00487 73 4XY 0.00000 0.00000 -0.00002 -0.00013 0.00000 74 4XZ 0.00000 -0.00012 -0.00004 0.00001 0.00002 75 4YZ 0.00000 0.00000 -0.00001 -0.00004 0.00000 76 10 H 1S -0.00002 -0.00011 0.00001 0.00014 -0.00013 77 2S -0.00004 -0.00094 0.00208 0.00034 0.00124 78 3PX 0.00005 0.00003 -0.00003 -0.00002 0.00003 79 3PY -0.00001 0.00000 -0.00016 0.00000 -0.00005 80 3PZ 0.00001 -0.00010 0.00005 -0.00005 0.00005 81 11 H 1S -0.00002 0.00012 0.00007 -0.00001 -0.00018 82 2S -0.00004 0.00020 0.00236 -0.00044 0.00103 83 3PX 0.00005 -0.00001 -0.00004 0.00001 0.00004 84 3PY 0.00000 0.00000 -0.00002 -0.00010 0.00000 85 3PZ -0.00002 0.00005 -0.00016 0.00003 -0.00007 86 12 H 1S -0.00002 -0.00011 -0.00004 -0.00014 -0.00014 87 2S -0.00004 -0.00095 0.00182 -0.00106 0.00123 88 3PX 0.00005 0.00003 -0.00002 0.00003 0.00003 89 3PY 0.00001 0.00000 0.00015 -0.00006 0.00005 90 3PZ 0.00001 -0.00010 0.00006 0.00003 0.00005 91 13 C 1S 0.00000 -0.19335 -0.52208 -0.61959 0.54054 92 2S -0.00003 -0.00993 -0.02644 -0.03136 0.02659 93 2PX 0.00009 0.00000 -0.00027 -0.00013 0.00013 94 2PY 0.00022 -0.00012 -0.00034 -0.00053 0.00033 95 2PZ 0.00013 -0.00021 -0.00023 -0.00021 0.00021 96 3S -0.00017 0.00393 0.00914 0.01078 -0.00634 97 3PX -0.00002 -0.00049 0.00148 -0.00026 0.00017 98 3PY -0.00005 0.00006 0.00032 0.00158 0.00025 99 3PZ -0.00003 0.00150 0.00053 -0.00007 -0.00013 100 4XX 0.00004 0.00161 0.00467 0.00540 -0.00495 101 4YY 0.00018 0.00164 0.00459 0.00561 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0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64210 127 3PX 0.00000 0.18058 128 3PY 0.00000 0.00000 0.18054 129 3PZ 0.00000 0.00000 0.00000 0.18062 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00163 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00014 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00014 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00151 132 4ZZ -0.00010 0.00152 133 4XY 0.00000 0.00000 0.00107 134 4XZ 0.00000 0.00000 0.00000 0.00106 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69483 3 2PX 0.74452 4 2PY 0.76604 5 2PZ 0.58018 6 3S 0.60797 7 3PX 0.32572 8 3PY 0.35083 9 3PZ 0.13393 10 4XX -0.00683 11 4YY -0.00847 12 4ZZ -0.00336 13 4XY 0.00374 14 4XZ 0.00635 15 4YZ 0.00816 16 2 H 1S 0.52578 17 2S 0.28076 18 3PX 0.00812 19 3PY 0.00229 20 3PZ 0.00145 21 3 H 1S 0.52577 22 2S 0.28073 23 3PX 0.00271 24 3PY 0.00601 25 3PZ 0.00314 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00271 29 3PY 0.00599 30 3PZ 0.00316 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.74207 34 2PY 0.62756 35 2PZ 0.72114 36 3S 0.60786 37 3PX 0.32288 38 3PY 0.18921 39 3PZ 0.29842 40 4XX -0.00680 41 4YY -0.00551 42 4ZZ -0.00790 43 4XY 0.00594 44 4XZ 0.00426 45 4YZ 0.00961 46 6 H 1S 0.52577 47 2S 0.28075 48 3PX 0.00269 49 3PY 0.00611 50 3PZ 0.00306 51 7 H 1S 0.52575 52 2S 0.28074 53 3PX 0.00263 54 3PY 0.00166 55 3PZ 0.00757 56 8 H 1S 0.52576 57 2S 0.28079 58 3PX 0.00813 59 3PY 0.00165 60 3PZ 0.00208 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.55873 64 2PY 0.76603 65 2PZ 0.76601 66 3S 0.60784 67 3PX 0.10892 68 3PY 0.35083 69 3PZ 0.35076 70 4XX -0.00086 71 4YY -0.00848 72 4ZZ -0.00836 73 4XY 0.00561 74 4XZ 0.00540 75 4YZ 0.00629 76 10 H 1S 0.52575 77 2S 0.28075 78 3PX 0.00237 79 3PY 0.00600 80 3PZ 0.00349 81 11 H 1S 0.52577 82 2S 0.28075 83 3PX 0.00228 84 3PY 0.00229 85 3PZ 0.00729 86 12 H 1S 0.52575 87 2S 0.28075 88 3PX 0.00236 89 3PY 0.00599 90 3PZ 0.00351 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.74216 94 2PY 0.62805 95 2PZ 0.72057 96 3S 0.60786 97 3PX 0.32297 98 3PY 0.18978 99 3PZ 0.29775 100 4XX -0.00680 101 4YY -0.00553 102 4ZZ -0.00789 103 4XY 0.00593 104 4XZ 0.00427 105 4YZ 0.00962 106 14 H 1S 0.52575 107 2S 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 0.00613 115 3PZ 0.00304 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 -0.00279 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 4.928753 0.390130 0.390119 0.390118 -0.045925 -0.002992 2 H 0.390130 0.499913 -0.023017 -0.023017 -0.002994 -0.000391 3 H 0.390119 -0.023017 0.499877 -0.023027 0.003864 0.000011 4 H 0.390118 -0.023017 -0.023027 0.499878 -0.002993 0.003161 5 C -0.045925 -0.002994 0.003864 -0.002993 4.928692 0.390117 6 H -0.002992 -0.000391 0.000011 0.003161 0.390117 0.499913 7 H 0.003861 0.000011 -0.000192 0.000011 0.390107 -0.023032 8 H -0.002997 0.003162 0.000011 -0.000390 0.390113 -0.023037 9 C -0.045871 0.003862 -0.002986 -0.002986 -0.045887 -0.002985 10 H -0.002988 0.000010 0.003155 -0.000389 0.003858 0.000010 11 H 0.003860 -0.000193 0.000010 0.000010 -0.002986 -0.000388 12 H -0.002987 0.000010 -0.000389 0.003155 -0.002984 0.003152 13 C -0.045925 -0.002995 -0.002992 0.003864 -0.045905 0.003861 14 H 0.003861 0.000011 0.000010 -0.000192 -0.002980 0.000010 15 H -0.002992 -0.000390 0.003159 0.000011 0.003861 -0.000192 16 H -0.002998 0.003164 -0.000390 0.000011 -0.002995 0.000011 17 N 0.240640 -0.028875 -0.028863 -0.028862 0.240665 -0.028847 7 8 9 10 11 12 1 C 0.003861 -0.002997 -0.045871 -0.002988 0.003860 -0.002987 2 H 0.000011 0.003162 0.003862 0.000010 -0.000193 0.000010 3 H -0.000192 0.000011 -0.002986 0.003155 0.000010 -0.000389 4 H 0.000011 -0.000390 -0.002986 -0.000389 0.000010 0.003155 5 C 0.390107 0.390113 -0.045887 0.003858 -0.002986 -0.002984 6 H -0.023032 -0.023037 -0.002985 0.000010 -0.000388 0.003152 7 H 0.499864 -0.023033 -0.002986 0.000010 0.003156 -0.000388 8 H -0.023033 0.499960 0.003861 -0.000192 0.000010 0.000010 9 C -0.002986 0.003861 4.928628 0.390112 0.390110 0.390112 10 H 0.000010 -0.000192 0.390112 0.499901 -0.023027 -0.023058 11 H 0.003156 0.000010 0.390110 -0.023027 0.499912 -0.023027 12 H -0.000388 0.000010 0.390112 -0.023058 -0.023027 0.499900 13 C -0.002981 -0.002994 -0.045887 -0.002986 -0.002985 0.003858 14 H 0.003149 -0.000389 -0.002985 -0.000388 0.003154 0.000010 15 H 0.000010 0.000011 -0.002986 0.003153 -0.000389 0.000010 16 H -0.000388 0.003161 0.003861 0.000010 0.000010 -0.000192 17 N -0.028821 -0.028858 0.240622 -0.028828 -0.028853 -0.028829 13 14 15 16 17 1 C -0.045925 0.003861 -0.002992 -0.002998 0.240640 2 H -0.002995 0.000011 -0.000390 0.003164 -0.028875 3 H -0.002992 0.000010 0.003159 -0.000390 -0.028863 4 H 0.003864 -0.000192 0.000011 0.000011 -0.028862 5 C -0.045905 -0.002980 0.003861 -0.002995 0.240665 6 H 0.003861 0.000010 -0.000192 0.000011 -0.028847 7 H -0.002981 0.003149 0.000010 -0.000388 -0.028821 8 H -0.002994 -0.000389 0.000011 0.003161 -0.028858 9 C -0.045887 -0.002985 -0.002986 0.003861 0.240622 10 H -0.002986 -0.000388 0.003153 0.000010 -0.028828 11 H -0.002985 0.003154 -0.000389 0.000010 -0.028853 12 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 13 C 4.928693 0.390107 0.390118 0.390113 0.240665 14 H 0.390107 0.499863 -0.023032 -0.023034 -0.028822 15 H 0.390118 -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 -0.195667 2 H 0.181598 3 H 0.181640 4 H 0.181639 5 C -0.195627 6 H 0.181620 7 H 0.181645 8 H 0.181591 9 C -0.195609 10 H 0.181635 11 H 0.181613 12 H 0.181636 13 C -0.195628 14 H 0.181646 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 0.349210 5 C 0.349228 9 C 0.349276 13 C 0.349227 17 N -0.396941 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1559 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= 0.0038 ZZZ= 0.8156 XYY= -0.5777 XXY= 0.0005 XXZ= -0.0268 XZZ= -0.5532 YZZ= -0.0042 YYZ= -0.7961 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3879 YYYY= -171.5521 ZZZZ= -171.2779 XXXY= 0.0056 XXXZ= -0.1511 YYYX= -0.0292 YYYZ= 0.0064 ZZZX= -4.3800 ZZZY= -0.0028 XXYY= -60.2735 XXZZ= -60.4815 YYZZ= -57.2777 XXYZ= -0.0036 YYXZ= 4.5490 ZZXY= 0.0236 N-N= 2.130789597499D+02 E-N=-9.116183204226D+02 KE= 2.120109269590D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648769 21.960537 2 O -10.414364 15.884763 3 O -10.414356 15.884883 4 O -10.414355 15.884883 5 O -10.414339 15.881076 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 -0.580373 1.123493 17 O -0.580351 1.123483 18 O -0.580338 1.123506 19 O -0.579353 1.322520 20 O -0.579324 1.322379 21 O -0.579289 1.322566 22 V -0.133051 1.097965 23 V -0.068658 1.893935 24 V -0.066689 1.236729 25 V -0.066639 1.237078 26 V -0.066608 1.237875 27 V -0.026338 1.423326 28 V -0.026325 1.422977 29 V -0.026302 1.423231 30 V -0.011637 0.925559 31 V -0.011582 0.925558 32 V -0.004307 1.250020 33 V -0.004295 1.250695 34 V -0.004292 1.250802 35 V 0.038832 1.082437 36 V 0.038873 1.082428 37 V 0.038878 1.082404 38 V 0.291619 1.860487 39 V 0.291658 1.860648 40 V 0.291682 1.860779 41 V 0.296770 1.612212 42 V 0.296797 1.612304 43 V 0.371260 2.561462 44 V 0.448341 1.799351 45 V 0.448388 1.799421 46 V 0.448423 1.799595 47 V 0.548216 2.690074 48 V 0.548262 2.689996 49 V 0.548312 2.690010 50 V 0.624711 2.183588 51 V 0.624724 2.183668 52 V 0.624852 2.185318 53 V 0.678459 2.039783 54 V 0.678528 2.039842 55 V 0.678560 2.038348 56 V 0.679594 2.465147 57 V 0.729982 2.009117 58 V 0.731142 2.542453 59 V 0.731171 2.542704 60 V 0.731178 2.542176 61 V 0.738250 2.409697 62 V 0.738279 2.409792 63 V 0.779112 2.515008 64 V 0.779127 2.514928 65 V 0.779190 2.514662 66 V 1.035882 2.366665 67 V 1.035901 2.366752 68 V 1.274721 2.475617 69 V 1.274893 2.475838 70 V 1.275160 2.476138 71 V 1.302836 2.559907 72 V 1.302856 2.559931 73 V 1.302866 2.559916 74 V 1.588169 3.270690 75 V 1.618702 3.118547 76 V 1.618730 3.118767 77 V 1.618752 3.119707 78 V 1.639053 2.948460 79 V 1.639161 2.948576 80 V 1.692624 3.372284 81 V 1.692783 3.372036 82 V 1.692912 3.371120 83 V 1.822108 2.892553 84 V 1.822220 2.892566 85 V 1.822251 2.892437 86 V 1.836546 2.834198 87 V 1.868333 3.234355 88 V 1.868445 3.234614 89 V 1.868542 3.234857 90 V 1.905989 3.698477 91 V 1.913015 3.202199 92 V 1.913032 3.202129 93 V 1.913164 3.202317 94 V 1.923414 3.138632 95 V 1.923529 3.138745 96 V 2.104909 3.465338 97 V 2.105012 3.465439 98 V 2.105058 3.465400 99 V 2.218128 3.347200 100 V 2.218308 3.347487 101 V 2.218318 3.347512 102 V 2.407217 3.679577 103 V 2.407243 3.679621 104 V 2.441308 3.627320 105 V 2.441346 3.627309 106 V 2.441414 3.626413 107 V 2.472104 3.568429 108 V 2.478020 3.770585 109 V 2.478314 3.769569 110 V 2.478342 3.769128 111 V 2.663921 3.788268 112 V 2.663973 3.788307 113 V 2.664043 3.788395 114 V 2.712488 4.020324 115 V 2.712599 4.020472 116 V 2.752507 4.201293 117 V 2.752512 4.201263 118 V 2.752700 4.201698 119 V 2.959764 4.909374 120 V 3.037517 4.951189 121 V 3.037518 4.951138 122 V 3.037680 4.951364 123 V 3.205122 5.056444 124 V 3.205130 5.056491 125 V 3.205181 5.056397 126 V 3.233137 5.098852 127 V 3.233237 5.098863 128 V 3.233253 5.098798 129 V 3.324267 5.146896 130 V 3.324346 5.146847 131 V 3.963068 10.540365 132 V 4.311225 10.095634 133 V 4.331625 10.115262 134 V 4.331714 10.115344 135 V 4.331750 10.115426 Total kinetic energy from orbitals= 2.120109269590D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4_energy_HCP 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) 1.11528 -0.47644 3 C 1 S Ryd( 3S) 0.00132 1.10867 4 C 1 S Ryd( 4S) 0.00001 4.13141 5 C 1 px Val( 2p) 1.23494 -0.29744 6 C 1 px Ryd( 3p) 0.00308 0.51148 7 C 1 py Val( 2p) 1.28773 -0.30152 8 C 1 py Ryd( 3p) 0.00307 0.52481 9 C 1 pz Val( 2p) 0.83140 -0.26615 10 C 1 pz Ryd( 3p) 0.00324 0.41095 11 C 1 dxy Ryd( 3d) 0.00045 2.03330 12 C 1 dxz Ryd( 3d) 0.00058 1.94663 13 C 1 dyz Ryd( 3d) 0.00066 2.15397 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.29703 15 C 1 dz2 Ryd( 3d) 0.00119 2.07262 16 H 2 S Val( 1S) 0.72998 -0.09199 17 H 2 S Ryd( 2S) 0.00050 0.47469 18 H 2 px Ryd( 2p) 0.00039 2.83262 19 H 2 py Ryd( 2p) 0.00006 2.17020 20 H 2 pz Ryd( 2p) 0.00005 2.09942 21 H 3 S Val( 1S) 0.72995 -0.09195 22 H 3 S Ryd( 2S) 0.00050 0.47459 23 H 3 px Ryd( 2p) 0.00008 2.23465 24 H 3 py Ryd( 2p) 0.00026 2.61149 25 H 3 pz Ryd( 2p) 0.00016 2.25620 26 H 4 S Val( 1S) 0.72995 -0.09195 27 H 4 S Ryd( 2S) 0.00050 0.47460 28 H 4 px Ryd( 2p) 0.00008 2.23436 29 H 4 py Ryd( 2p) 0.00026 2.60987 30 H 4 pz Ryd( 2p) 0.00016 2.25811 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11524 -0.47643 33 C 5 S Ryd( 3S) 0.00132 1.10848 34 C 5 S Ryd( 4S) 0.00001 4.13151 35 C 5 px Val( 2p) 1.22897 -0.29698 36 C 5 px Ryd( 3p) 0.00309 0.51003 37 C 5 py Val( 2p) 0.94775 -0.27516 38 C 5 py Ryd( 3p) 0.00319 0.43988 39 C 5 pz Val( 2p) 1.17749 -0.29295 40 C 5 pz Ryd( 3p) 0.00311 0.49735 41 C 5 dxy Ryd( 3d) 0.00057 1.97203 42 C 5 dxz Ryd( 3d) 0.00047 2.00230 43 C 5 dyz Ryd( 3d) 0.00094 2.07929 44 C 5 dx2y2 Ryd( 3d) 0.00100 2.23770 45 C 5 dz2 Ryd( 3d) 0.00078 2.21203 46 H 6 S Val( 1S) 0.72994 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47458 48 H 6 px Ryd( 2p) 0.00008 2.23305 49 H 6 py Ryd( 2p) 0.00032 2.57782 50 H 6 pz Ryd( 2p) 0.00010 2.29154 51 H 7 S Val( 1S) 0.72991 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47449 53 H 7 px Ryd( 2p) 0.00008 2.22595 54 H 7 py Ryd( 2p) 0.00005 2.11733 55 H 7 pz Ryd( 2p) 0.00037 2.75917 56 H 8 S Val( 1S) 0.72997 -0.09201 57 H 8 S Ryd( 2S) 0.00050 0.47469 58 H 8 px Ryd( 2p) 0.00039 2.83218 59 H 8 py Ryd( 2p) 0.00005 2.11707 60 H 8 pz Ryd( 2p) 0.00006 2.15297 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11524 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10829 64 C 9 S Ryd( 4S) 0.00001 4.13154 65 C 9 px Val( 2p) 0.77880 -0.26205 66 C 9 px Ryd( 3p) 0.00325 0.39770 67 C 9 py Val( 2p) 1.28774 -0.30152 68 C 9 py Ryd( 3p) 0.00307 0.52470 69 C 9 pz Val( 2p) 1.28767 -0.30149 70 C 9 pz Ryd( 3p) 0.00307 0.52470 71 C 9 dxy Ryd( 3d) 0.00042 2.00580 72 C 9 dxz Ryd( 3d) 0.00040 1.99484 73 C 9 dyz Ryd( 3d) 0.00069 2.18149 74 C 9 dx2y2 Ryd( 3d) 0.00133 2.14046 75 C 9 dz2 Ryd( 3d) 0.00093 2.18069 76 H 10 S Val( 1S) 0.72993 -0.09195 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.17774 79 H 10 py Ryd( 2p) 0.00026 2.61126 80 H 10 pz Ryd( 2p) 0.00012 2.31336 81 H 11 S Val( 1S) 0.72995 -0.09193 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00011 2.16931 84 H 11 py Ryd( 2p) 0.00006 2.17020 85 H 11 pz Ryd( 2p) 0.00033 2.76288 86 H 12 S Val( 1S) 0.72993 -0.09195 87 H 12 S Ryd( 2S) 0.00050 0.47454 88 H 12 px Ryd( 2p) 0.00012 2.17746 89 H 12 py Ryd( 2p) 0.00026 2.60970 90 H 12 pz Ryd( 2p) 0.00012 2.31520 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) 1.22917 -0.29700 96 C 13 px Ryd( 3p) 0.00309 0.51007 97 C 13 py Val( 2p) 0.94896 -0.27525 98 C 13 py Ryd( 3p) 0.00319 0.44018 99 C 13 pz Val( 2p) 1.17609 -0.29284 100 C 13 pz Ryd( 3p) 0.00311 0.49700 101 C 13 dxy Ryd( 3d) 0.00057 1.97251 102 C 13 dxz Ryd( 3d) 0.00047 2.00201 103 C 13 dyz Ryd( 3d) 0.00094 2.07847 104 C 13 dx2y2 Ryd( 3d) 0.00100 2.23801 105 C 13 dz2 Ryd( 3d) 0.00078 2.21236 106 H 14 S Val( 1S) 0.72991 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47448 108 H 14 px Ryd( 2p) 0.00008 2.22590 109 H 14 py Ryd( 2p) 0.00005 2.11740 110 H 14 pz Ryd( 2p) 0.00037 2.75915 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 2.23344 114 H 15 py Ryd( 2p) 0.00032 2.57957 115 H 15 pz Ryd( 2p) 0.00010 2.28941 116 H 16 S Val( 1S) 0.72997 -0.09201 117 H 16 S Ryd( 2S) 0.00050 0.47470 118 H 16 px Ryd( 2p) 0.00039 2.83219 119 H 16 py Ryd( 2p) 0.00005 2.11729 120 H 16 pz Ryd( 2p) 0.00005 2.15274 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 1.86073 132 N 17 dxz Ryd( 3d) 0.00081 1.85081 133 N 17 dyz Ryd( 3d) 0.00093 1.99320 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10295 135 N 17 dz2 Ryd( 3d) 0.00097 2.04138 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48331 1.99947 4.46936 0.01449 6.48331 H 2 0.26902 0.00000 0.72998 0.00100 0.73098 H 3 0.26905 0.00000 0.72995 0.00100 0.73095 H 4 0.26904 0.00000 0.72995 0.00100 0.73096 C 5 -0.48341 1.99947 4.46945 0.01449 6.48341 H 6 0.26905 0.00000 0.72994 0.00100 0.73095 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26903 0.00000 0.72997 0.00100 0.73097 C 9 -0.48340 1.99947 4.46945 0.01449 6.48340 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26905 0.00000 0.72995 0.00100 0.73095 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 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. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.8569 -0.0065 0.0003 0.0000 0.0150 -0.0256 0.0000 -0.0046 0.0000 -0.0193 0.0114 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0227 0.0000 0.0039 2. (1.99119) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3023 -0.0140 -0.7073 0.0125 0.3779 0.0186 -0.0131 0.0059 -0.0119 -0.0111 -0.0074 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0060 0.0175 -0.0137 3. (1.99119) 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 0.3018 -0.0139 0.7062 -0.0126 0.3805 0.0186 0.0130 0.0059 0.0120 -0.0110 -0.0073 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0060 -0.0175 -0.0137 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.2861 0.0122 0.0016 0.0001 -0.8411 -0.0357 0.0000 -0.0214 -0.0001 0.0036 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 -0.2785 0.0001 -0.0016 0.0000 0.8198 -0.0001 0.0000 -0.0094 -0.0001 0.0016 0.0150 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3020 -0.0144 0.6843 0.0097 0.4185 -0.0199 0.0117 0.0083 0.0162 -0.0074 -0.0011 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0059 -0.0207 -0.0083 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 -0.2876 0.0142 0.0198 -0.0222 0.8071 -0.0019 0.0013 0.0138 -0.0041 -0.0029 -0.0176 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0056 0.0032 -0.0221 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 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 0.0225 -0.0223 -0.0231 0.0129 -0.0044 0.0030 -0.0001 -0.0193 0.0110 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0228 0.0032 -0.0015 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 0.3018 0.0128 -0.7260 -0.0308 0.4135 0.0175 -0.0195 0.0111 -0.0268 -0.0194 -0.0071 ( 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 -0.2939 0.0001 0.7076 -0.0001 -0.4033 0.0000 -0.0086 0.0049 -0.0117 -0.0085 -0.0031 9. (1.99119) 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 0.2671 0.0220 -0.7074 0.0125 0.4035 -0.0075 -0.0074 0.0042 -0.0161 -0.0136 -0.0031 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0112 0.0175 -0.0099 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2517 -0.0223 -0.0016 0.0000 0.8193 -0.0142 0.0000 0.0078 0.0001 -0.0003 -0.0215 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0108 0.0000 -0.0204 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 0.2666 0.0220 0.7061 -0.0125 0.4061 -0.0075 0.0073 0.0043 0.0161 -0.0135 -0.0030 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0112 -0.0175 -0.0100 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8883 -0.0377 -0.0003 0.0000 0.0110 0.0005 0.0000 -0.0009 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 0.0003 0.0000 -0.0107 0.0000 0.0000 -0.0004 0.0000 0.0154 -0.0089 13. (1.99119) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2873 0.0141 -0.0230 0.0222 0.8071 -0.0018 -0.0013 0.0137 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 -0.0031 -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 0.3027 -0.0144 -0.6856 -0.0097 0.4159 -0.0199 -0.0118 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 -0.0217 0.0222 -0.0234 0.0130 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 -0.7248 -0.0308 -0.4161 -0.0176 -0.0194 -0.0112 -0.0269 0.0194 0.0069 ( 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 0.7063 -0.0001 0.4058 0.0000 -0.0085 -0.0049 -0.0118 0.0085 0.0030 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 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 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( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0005 0.0000 0.0207 0.8984 0.0000 0.0000 0.0070 0.3058 0.0005 -0.2126 0.0000 0.1754 -0.1515 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.10%)d 0.11( 9.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0219 0.9490 0.0000 0.0017 0.0139 0.0002 -0.3143 -0.0006 -0.0010 24. (0.00145) RY*( 3) C 1 s( 61.21%)p 0.61( 37.06%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0070 0.0141 -0.1960 0.0001 -0.0011 -0.0414 0.5747 0.0001 -0.0693 -0.0004 0.0118 0.1112 25. (0.00027) RY*( 4) C 1 s( 36.86%)p 1.64( 60.49%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1908 -0.0109 0.2501 -0.0001 0.0014 0.0320 -0.7357 0.0002 -0.0857 -0.0005 0.0146 0.1375 26. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 27. (0.00001) RY*( 6) C 1 s( 1.53%)p 3.17( 4.85%)d61.21( 93.62%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 9.91%)d 9.10( 90.09%) 29. (0.00001) RY*( 8) C 1 s( 0.02%)p99.99( 3.02%)d99.99( 96.95%) 30. (0.00002) RY*( 9) C 1 s( 4.08%)p 0.58( 2.39%)d22.90( 93.53%) 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 -0.0456 0.0000 0.0074 33. (0.00006) 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 0.0125 -0.0352 0.0272 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 0.0124 0.0351 0.0273 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( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0203 0.8838 0.0079 0.3433 -0.0010 -0.0421 -0.1757 0.1002 0.0176 0.2320 -0.0614 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0029 -0.1254 0.0098 0.4257 0.0193 0.8389 0.0340 0.0037 -0.1627 0.1018 0.2466 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0149 -0.2063 -0.0358 0.4964 0.0203 -0.2826 -0.0633 0.0361 -0.0866 -0.0629 -0.0231 47. (0.00027) RY*( 4) C 5 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0115 0.2639 0.0276 -0.6350 -0.0157 0.3617 -0.0782 0.0446 -0.1073 -0.0779 -0.0285 48. (0.00001) RY*( 5) C 5 s( 1.32%)p 2.62( 3.46%)d72.27( 95.23%) 49. (0.00001) RY*( 6) C 5 s( 0.39%)p 2.73( 1.07%)d99.99( 98.54%) 50. (0.00001) RY*( 7) C 5 s( 2.35%)p 1.29( 3.04%)d40.33( 94.62%) 51. (0.00001) RY*( 8) C 5 s( 1.39%)p 4.54( 6.32%)d66.23( 92.29%) 52. (0.00001) RY*( 9) C 5 s( 0.19%)p33.24( 6.31%)d99.99( 93.50%) 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 0.0120 0.0414 0.0166 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0112 0.0065 -0.0444 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0456 0.0063 -0.0032 63. (0.00005) 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( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0219 0.9491 0.0000 0.0000 -0.3027 0.0000 -0.0841 0.0000 -0.0004 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0120 0.0000 0.0000 0.0219 0.9490 0.0000 -0.3006 -0.0006 0.0402 0.0825 68. (0.00145) RY*( 3) C 9 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 0.0002 0.0005 -0.0077 0.0001 -0.0028 0.0000 0.1139 -0.0657 69. (0.00027) RY*( 4) C 9 s( 36.91%)p 1.64( 60.44%)d 0.07( 2.65%) 0.0000 0.0160 0.5765 0.1911 0.0338 -0.7766 0.0000 -0.0003 -0.0004 0.0097 0.0001 -0.0037 0.0000 0.1410 -0.0813 70. (0.00001) RY*( 5) C 9 s( 0.00%)p 1.00( 9.24%)d 9.82( 90.76%) 71. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.87%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 73. (0.00002) RY*( 8) C 9 s( 4.28%)p 0.09( 0.39%)d22.26( 95.33%) 74. (0.00001) RY*( 9) C 9 s( 1.35%)p 0.55( 0.74%)d72.41( 97.91%) 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 0.0225 -0.0349 0.0202 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00006) 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 0.0213 0.0001 -0.0410 81. (0.00006) 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 0.0225 0.0348 0.0203 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00006) 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 0.8838 -0.0079 -0.3432 -0.0010 -0.0421 0.1756 0.1008 -0.0178 0.2318 -0.0612 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 -0.1264 -0.0099 -0.4283 0.0193 0.8374 -0.0342 0.0033 0.1608 0.1021 0.2478 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 -0.4955 0.0205 -0.2844 0.0631 0.0363 0.0870 -0.0627 -0.0226 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 0.2634 -0.0276 0.6338 -0.0158 0.3640 0.0779 0.0449 0.1077 -0.0777 -0.0279 92. (0.00001) RY*( 5) C 13 s( 1.31%)p 2.64( 3.45%)d72.75( 95.24%) 93. (0.00001) RY*( 6) C 13 s( 0.40%)p 2.74( 1.08%)d99.99( 98.52%) 94. (0.00001) RY*( 7) C 13 s( 2.37%)p 1.26( 2.97%)d39.96( 94.66%) 95. (0.00001) RY*( 8) C 13 s( 1.38%)p 4.57( 6.32%)d66.70( 92.30%) 96. (0.00001) RY*( 9) C 13 s( 0.18%)p35.05( 6.37%)d99.99( 93.45%) 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 -0.0063 -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 0.0121 -0.0415 0.0164 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 0.0001 0.8091 0.0016 -0.5877 -0.0016 -0.0018 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 -0.0006 -0.0013 0.8234 -0.0018 0.2988 0.4824 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 0.0001 -0.0038 0.0001 -0.0025 0.0020 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0200 0.2392 0.0001 0.0009 0.5704 0.0016 0.7855 0.0007 0.0012 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 -0.1961 0.0000 0.0003 -0.0112 -0.1348 0.0016 -0.3314 -0.0012 0.9127 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 -0.1336 -0.0001 -0.0009 0.0166 0.1997 -0.0015 0.4398 0.0014 0.1607 -0.8501 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 0.0002 0.0048 -0.9705 0.0000 0.1360 0.0011 -0.0941 -0.1751 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 0.0001 0.0000 -0.0013 0.0002 -0.0062 0.0002 0.2062 -0.1171 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 -0.0001 -0.0048 0.9710 0.0000 0.0002 -0.1411 0.0001 -0.1931 -0.0003 -0.0010 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 -0.8569 0.0065 -0.0003 0.0000 -0.0150 0.0256 0.0000 0.0046 0.0000 0.0193 -0.0114 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0227 0.0000 -0.0039 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3023 0.0140 0.7073 -0.0125 -0.3779 -0.0186 0.0131 -0.0059 0.0119 0.0111 0.0074 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0060 -0.0175 0.0137 122. (0.00459) 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 -0.3018 0.0139 -0.7062 0.0126 -0.3805 -0.0186 -0.0130 -0.0059 -0.0120 0.0110 0.0073 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0060 0.0175 0.0137 123. (0.01802) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.2861 0.0122 0.0016 0.0001 -0.8411 -0.0357 0.0000 -0.0214 -0.0001 0.0036 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 -0.2785 0.0001 -0.0016 0.0000 0.8198 -0.0001 0.0000 -0.0094 -0.0001 0.0016 0.0150 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 -0.3020 0.0144 -0.6843 -0.0097 -0.4185 0.0199 -0.0117 -0.0083 -0.0162 0.0074 0.0011 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0059 0.0207 0.0083 125. (0.00459) 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 0.2876 -0.0142 -0.0198 0.0222 -0.8071 0.0019 -0.0013 -0.0138 0.0041 0.0029 0.0176 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0056 -0.0032 0.0221 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 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 -0.0225 0.0223 0.0231 -0.0129 0.0044 -0.0030 0.0001 0.0193 -0.0110 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0228 -0.0032 0.0015 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.3018 0.0128 -0.7260 -0.0308 0.4135 0.0175 -0.0195 0.0111 -0.0268 -0.0194 -0.0071 ( 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 -0.2939 0.0001 0.7076 -0.0001 -0.4033 0.0000 -0.0086 0.0049 -0.0117 -0.0085 -0.0031 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2671 -0.0220 0.7074 -0.0125 -0.4035 0.0075 0.0074 -0.0042 0.0161 0.0136 0.0031 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0112 -0.0175 0.0099 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2517 0.0223 0.0016 0.0000 -0.8193 0.0142 0.0000 -0.0078 -0.0001 0.0003 0.0215 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0108 0.0000 0.0204 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2666 -0.0220 -0.7061 0.0125 -0.4061 0.0075 -0.0073 -0.0043 -0.0161 0.0135 0.0030 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0112 0.0175 0.0100 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8883 -0.0377 -0.0003 0.0000 0.0110 0.0005 0.0000 -0.0009 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 0.0003 0.0000 -0.0107 0.0000 0.0000 -0.0004 0.0000 0.0154 -0.0089 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 0.2873 -0.0141 0.0230 -0.0222 -0.8071 0.0018 0.0013 -0.0137 -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 0.0031 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 -0.3027 0.0144 0.6856 0.0097 -0.4159 0.0199 0.0118 -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 0.0217 -0.0222 0.0234 -0.0130 -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 -0.7248 -0.0308 -0.4161 -0.0176 -0.0194 -0.0112 -0.0269 0.0194 0.0069 ( 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 0.7063 -0.0001 0.4058 0.0000 -0.0085 -0.0049 -0.0118 0.0085 0.0030 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 2.63 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.11 1.60 0.038 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 1.11 1.60 0.038 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 /132. BD*( 1) C 13 - H 14 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 2.63 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.50 1.60 0.025 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 0.78 1.60 0.032 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 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 1.25 1.60 0.040 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.25 1.60 0.040 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 /134. BD*( 1) C 13 - H 16 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.50 1.60 0.025 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.78 1.60 0.032 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) 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 /116. RY*( 7) N 17 0.79 11.08 0.084 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 /118. RY*( 9) N 17 0.59 11.08 0.072 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 /117. RY*( 8) N 17 0.89 11.08 0.088 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 1.99118 -0.71144 131(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71144 127(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71144 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90675 67(v),89(v),45(v),125(v) 132(v),129(v),127(g),135(g) 131(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71138 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90680 121(v),128(v),133(v),66(v) 23(v),89(v),123(g),135(g) 131(g),88(v) 9. BD ( 1) C 9 - H 10 1.99119 -0.71139 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71139 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 22(v),44(v),88(v),126(v) 134(v),120(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99119 -0.71141 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71138 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90680 122(v),130(v),124(v),23(v) 66(v),45(v),123(g),127(g) 131(g),44(v) 17. CR ( 1) C 1 1.99946 -10.29153 116(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 118(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29154 117(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 68(v),46(v),90(v),24(v) 22. RY*( 1) C 1 0.00304 0.69107 23. RY*( 2) C 1 0.00304 0.69123 24. RY*( 3) C 1 0.00145 0.91501 25. RY*( 4) C 1 0.00027 0.83174 26. RY*( 5) C 1 0.00001 2.03425 27. RY*( 6) C 1 0.00001 1.89152 28. RY*( 7) C 1 0.00001 1.98193 29. RY*( 8) C 1 0.00001 2.20443 30. RY*( 9) C 1 0.00002 2.03289 31. RY*( 10) C 1 0.00000 3.88487 32. RY*( 1) H 2 0.00050 0.46996 33. RY*( 2) H 2 0.00006 2.17020 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77189 36. RY*( 1) H 3 0.00050 0.46987 37. RY*( 2) H 3 0.00005 2.16706 38. RY*( 3) H 3 0.00005 2.16308 39. RY*( 4) H 3 0.00000 2.77189 40. RY*( 1) H 4 0.00050 0.46987 41. RY*( 2) H 4 0.00005 2.16707 42. RY*( 3) H 4 0.00005 2.16307 43. RY*( 4) H 4 0.00000 2.77188 44. RY*( 1) C 5 0.00304 0.69087 45. RY*( 2) C 5 0.00304 0.69118 46. RY*( 3) C 5 0.00145 0.91460 47. RY*( 4) C 5 0.00027 0.83212 48. RY*( 5) C 5 0.00001 1.93504 49. RY*( 6) C 5 0.00001 1.99217 50. RY*( 7) C 5 0.00001 2.02555 51. RY*( 8) C 5 0.00001 2.10714 52. RY*( 9) C 5 0.00001 2.08522 53. RY*( 10) C 5 0.00000 3.88477 54. RY*( 1) H 6 0.00050 0.46987 55. RY*( 2) H 6 0.00005 2.16634 56. RY*( 3) H 6 0.00005 2.16373 57. RY*( 4) H 6 0.00000 2.77204 58. RY*( 1) H 7 0.00050 0.46977 59. RY*( 2) H 7 0.00005 2.16750 60. RY*( 3) H 7 0.00005 2.16259 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00050 0.46998 63. RY*( 2) H 8 0.00005 2.16219 64. RY*( 3) H 8 0.00005 2.16779 65. RY*( 4) H 8 0.00000 2.77192 66. RY*( 1) C 9 0.00304 0.69083 67. RY*( 2) C 9 0.00304 0.69092 68. RY*( 3) C 9 0.00145 0.91412 69. RY*( 4) C 9 0.00027 0.83251 70. RY*( 5) C 9 0.00001 1.87472 71. RY*( 6) C 9 0.00001 1.86772 72. RY*( 7) C 9 0.00001 2.14174 73. RY*( 8) C 9 0.00002 2.11848 74. RY*( 9) C 9 0.00001 2.14251 75. RY*( 10) C 9 0.00000 3.88471 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00005 2.16091 78. RY*( 3) H 10 0.00006 2.16908 79. RY*( 4) H 10 0.00000 2.77207 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17019 82. RY*( 3) H 11 0.00005 2.15986 83. RY*( 4) H 11 0.00000 2.77203 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00005 2.16092 86. RY*( 3) H 12 0.00006 2.16906 87. RY*( 4) H 12 0.00000 2.77207 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 1.93548 93. RY*( 6) C 13 0.00001 1.99171 94. RY*( 7) C 13 0.00001 2.02580 95. RY*( 8) C 13 0.00001 2.10742 96. RY*( 9) C 13 0.00001 2.08471 97. RY*( 10) C 13 0.00000 3.88477 98. RY*( 1) H 14 0.00050 0.46976 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 2.77205 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 2.16223 108. RY*( 3) H 16 0.00005 2.16776 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 0.78933 118. RY*( 9) N 17 0.00022 0.79006 119. RY*( 10) N 17 0.00000 3.84410 120. BD*( 1) C 1 - H 2 0.00459 0.27775 121. BD*( 1) C 1 - H 3 0.00459 0.27779 122. BD*( 1) C 1 - H 4 0.00459 0.27779 123. BD*( 1) C 1 - N 17 0.01802 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00459 0.27781 126. BD*( 1) C 5 - H 8 0.00458 0.27768 127. BD*( 1) C 5 - N 17 0.01803 0.06148 128. BD*( 1) C 9 - H 10 0.00458 0.27776 129. BD*( 1) C 9 - H 11 0.00458 0.27782 130. BD*( 1) C 9 - H 12 0.00458 0.27776 131. BD*( 1) C 9 - N 17 0.01804 0.06144 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-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\19-Oc t-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\N(CH3) 4_energy_HCP\\1,1\C,0,3.89363489,0.26481162,-0.0000714\H,0,3.54168886, 1.29662649,-0.00016757\H,0,3.54090316,-0.25096258,-0.8934153\H,0,3.540 81675,-0.25082284,0.89331981\C,0,5.90607123,0.97603602,1.23257444\H,0, 5.53676388,0.45507142,2.11615601\H,0,6.99621812,0.97032657,1.22364123\ H,0,5.53760676,2.00206937,1.22229515\C,0,5.90616109,-1.15901223,0.0000 7227\H,0,5.53749526,-1.66379976,-0.8931474\H,0,6.99628072,-1.14780019, 0.00014195\H,0,5.53737942,-1.66375067,0.89327104\C,0,5.90618575,0.9759 5153,-1.23257536\H,0,6.99633157,0.9705166,-1.22338321\H,0,5.53721659,0 .45474446,-2.11615538\H,0,5.53746128,2.00189449,-1.22255652\N,0,5.4031 7827,0.26431872,0.00000032\\Version=EM64L-G09RevC.01\State=1-A\HF=-214 .1812705\RMSD=2.441e-09\Dipole=0.0000775,-0.0001116,-0.0000005\Quadrup ole=-0.0020678,0.002004,0.0000638,0.0002209,0.0000032,0.0000027\PG=C01 [X(C4H12N1)]\\@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 1 minutes 29.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 03:44:53 2012.