Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106925/Gau-24666.inp" -scrdir="/home/scan-user-1/run/106925/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24667. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9019982.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- kyh12_N(CH3)4_MO ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00001 -0.00001 -0.00002 C -0.82845 -0.07314 1.25953 H -1.518 -0.91393 1.18022 H -0.16337 -0.21445 2.11181 H -1.38531 0.85761 1.37038 C -0.90873 0.19487 -1.18927 H -0.30116 0.24677 -2.09306 H -1.59698 -0.64854 -1.24958 H -1.46567 1.12314 -1.0596 C 0.95951 1.16118 0.09564 H 1.61061 1.01113 0.95717 H 1.55286 1.20505 -0.81798 H 0.38835 2.08218 0.21484 C 0.77767 -1.2829 -0.1659 H 0.07616 -2.11476 -0.23362 H 1.37197 -1.2201 -1.07779 H 1.43058 -1.41405 0.69734 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000007 -0.000012 -0.000019 2 6 0 -0.828453 -0.073142 1.259531 3 1 0 -1.517997 -0.913929 1.180219 4 1 0 -0.163369 -0.214445 2.111810 5 1 0 -1.385313 0.857615 1.370379 6 6 0 -0.908728 0.194874 -1.189272 7 1 0 -0.301155 0.246770 -2.093061 8 1 0 -1.596979 -0.648541 -1.249579 9 1 0 -1.465669 1.123138 -1.059603 10 6 0 0.959510 1.161177 0.095639 11 1 0 1.610611 1.011126 0.957168 12 1 0 1.552859 1.205045 -0.817982 13 1 0 0.388349 2.082180 0.214840 14 6 0 0.777670 -1.282903 -0.165898 15 1 0 0.076160 -2.114756 -0.233617 16 1 0 1.371973 -1.220101 -1.077786 17 1 0 1.430583 -1.414050 0.697344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509350 0.000000 3 H 2.128967 1.090268 0.000000 4 H 2.128965 1.090267 1.786661 0.000000 5 H 2.128987 1.090270 1.786654 1.786667 0.000000 6 C 1.509329 2.464733 2.686101 3.408848 2.686665 7 H 2.128947 3.408850 3.679985 4.232334 3.680210 8 H 2.128922 2.686513 2.445523 3.680029 3.029437 9 H 2.128932 2.686171 3.028066 3.680079 2.445767 10 C 1.509365 2.464751 3.408874 2.686660 2.686132 11 H 2.129013 2.686279 3.680187 2.445860 3.028179 12 H 2.128995 3.408881 4.232378 3.680228 3.680012 13 H 2.128969 2.686522 3.680052 3.029419 2.445548 14 C 1.509340 2.464751 2.686682 2.686096 3.408879 15 H 2.128970 2.686262 2.445865 3.028133 3.680176 16 H 2.128973 3.408876 3.680252 3.679965 4.232380 17 H 2.128945 2.686509 3.029425 2.445496 3.680042 6 7 8 9 10 6 C 0.000000 7 H 1.090263 0.000000 8 H 1.090264 1.786674 0.000000 9 H 1.090262 1.786659 1.786667 0.000000 10 C 2.464761 2.686229 3.408860 2.686545 0.000000 11 H 3.408891 3.680080 4.232359 3.680138 1.090267 12 H 2.686580 2.445708 3.680155 3.029291 1.090271 13 H 2.686236 3.028293 3.680067 2.445680 1.090267 14 C 2.464763 2.686582 2.686213 3.408858 2.464750 15 H 2.686572 3.029307 2.445682 3.680143 3.408879 16 H 2.686295 2.445782 3.028344 3.680124 2.686547 17 H 3.408860 3.680163 3.680033 4.232312 2.686216 11 12 13 14 15 11 H 0.000000 12 H 1.786645 0.000000 13 H 1.786655 1.786665 0.000000 14 C 2.686566 2.686265 3.408859 0.000000 15 H 3.680170 3.680109 4.232358 1.090267 0.000000 16 H 3.029251 2.445722 3.680144 1.090266 1.786661 17 H 2.445690 3.028337 3.680040 1.090266 1.786655 16 17 16 H 0.000000 17 H 1.786655 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 7 0 0.000007 0.000012 -0.000019 2 6 0 0.828441 0.073268 1.259531 3 1 0 1.517858 0.914160 1.180219 4 1 0 0.163337 0.214470 2.111810 5 1 0 1.385443 -0.857404 1.370379 6 6 0 0.908758 -0.194735 -1.189272 7 1 0 0.301193 -0.246724 -2.093061 8 1 0 1.596881 0.648784 -1.249579 9 1 0 1.465840 -1.122915 -1.059603 10 6 0 -0.959333 -1.161323 0.095639 11 1 0 -1.610458 -1.011371 0.957168 12 1 0 -1.552676 -1.205282 -0.817982 13 1 0 -0.388032 -2.082239 0.214840 14 6 0 -0.777865 1.282785 -0.165898 15 1 0 -0.076482 2.114745 -0.233617 16 1 0 -1.372158 1.219893 -1.077786 17 1 0 -1.430798 1.413833 0.697344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177443 4.6177094 4.6176684 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0921587301 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181275654 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02631 -0.01167 -0.01166 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29166 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54821 0.54823 0.54823 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73114 0.73116 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77908 0.77908 0.77908 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27499 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58822 1.61883 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63897 1.63898 1.69276 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86848 1.86849 1.90600 1.91308 Alpha virt. eigenvalues -- 1.91309 1.91310 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21810 2.21812 2.21812 Alpha virt. eigenvalues -- 2.40708 2.40709 2.44135 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47235 2.47832 2.47834 2.47834 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71252 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75265 2.95954 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03735 3.20506 3.20506 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23308 3.32440 3.32440 3.96335 Alpha virt. eigenvalues -- 4.31133 4.33173 4.33174 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00001 0.00001 -0.00002 0.00050 3 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 4 2PY 0.00000 0.00001 -0.00002 -0.00001 0.00000 5 2PZ 0.00000 0.00001 0.00001 -0.00001 0.00000 6 3S 0.00362 0.00002 0.00003 -0.00003 0.00109 7 3PX 0.00000 0.00048 -0.00004 0.00048 0.00001 8 3PY 0.00000 0.00018 -0.00061 -0.00023 0.00001 9 3PZ 0.00000 0.00045 0.00029 -0.00042 -0.00003 10 4XX -0.00835 0.00002 -0.00004 -0.00001 -0.00024 11 4YY -0.00835 0.00019 0.00004 0.00022 -0.00024 12 4ZZ -0.00835 -0.00023 -0.00002 -0.00018 -0.00024 13 4XY 0.00000 0.00008 -0.00033 -0.00003 0.00001 14 4XZ 0.00000 -0.00023 -0.00008 0.00025 0.00002 15 4YZ 0.00000 -0.00003 -0.00001 -0.00007 0.00000 16 2 C 1S 0.00000 0.82591 0.25644 -0.14338 0.46644 17 2S -0.00003 0.04180 0.01296 -0.00723 0.02282 18 2PX -0.00015 -0.00044 -0.00010 -0.00005 -0.00019 19 2PY -0.00001 -0.00007 0.00013 0.00006 -0.00002 20 2PZ -0.00022 -0.00061 -0.00022 0.00018 -0.00028 21 3S -0.00017 -0.01433 -0.00438 0.00240 -0.00500 22 3PX 0.00004 0.00114 -0.00008 0.00111 -0.00016 23 3PY 0.00000 0.00042 -0.00142 -0.00053 0.00000 24 3PZ 0.00006 0.00108 0.00068 -0.00098 -0.00033 25 4XX 0.00009 -0.00732 -0.00225 0.00120 -0.00431 26 4YY 0.00001 -0.00725 -0.00225 0.00123 -0.00431 27 4ZZ 0.00019 -0.00734 -0.00232 0.00139 -0.00429 28 4XY 0.00001 -0.00003 0.00010 0.00002 0.00000 29 4XZ 0.00014 -0.00011 -0.00002 -0.00006 0.00001 30 4YZ 0.00001 -0.00002 0.00007 0.00004 0.00000 31 3 H 1S -0.00002 -0.00004 0.00015 -0.00005 -0.00016 32 2S -0.00004 0.00189 0.00140 -0.00061 0.00097 33 3PX 0.00004 0.00006 -0.00002 -0.00007 0.00004 34 3PY 0.00002 0.00013 0.00006 0.00004 0.00004 35 3PZ 0.00004 -0.00007 -0.00003 0.00006 0.00001 36 4 H 1S -0.00002 0.00005 -0.00003 0.00016 -0.00015 37 2S -0.00004 0.00231 0.00052 0.00043 0.00102 38 3PX 0.00002 -0.00016 -0.00004 0.00001 -0.00002 39 3PY 0.00000 -0.00001 0.00010 0.00002 0.00001 40 3PZ 0.00005 0.00006 0.00001 -0.00004 0.00006 41 5 H 1S -0.00002 0.00003 -0.00012 -0.00011 -0.00015 42 2S -0.00004 0.00224 0.00006 -0.00092 0.00100 43 3PX 0.00003 0.00002 0.00007 -0.00006 0.00003 44 3PY -0.00001 -0.00016 -0.00002 0.00000 -0.00005 45 3PZ 0.00004 -0.00004 -0.00003 0.00006 0.00002 46 6 C 1S 0.00000 -0.09635 -0.20328 0.80864 0.53059 47 2S -0.00003 -0.00490 -0.01032 0.04097 0.02607 48 2PX -0.00016 -0.00007 0.00010 -0.00047 -0.00024 49 2PY 0.00003 -0.00005 0.00012 0.00013 0.00005 50 2PZ 0.00021 -0.00016 -0.00018 0.00057 0.00032 51 3S -0.00017 0.00175 0.00364 -0.01420 -0.00612 52 3PX 0.00004 0.00110 -0.00010 0.00115 -0.00017 53 3PY -0.00001 0.00042 -0.00142 -0.00054 0.00006 54 3PZ -0.00005 0.00104 0.00069 -0.00103 0.00017 55 4XX 0.00011 0.00077 0.00179 -0.00716 -0.00487 56 4YY 0.00002 0.00081 0.00174 -0.00710 -0.00487 57 4ZZ 0.00017 0.00097 0.00184 -0.00717 -0.00487 58 4XY -0.00002 -0.00002 0.00010 0.00004 0.00000 59 4XZ -0.00014 0.00005 -0.00003 0.00011 0.00000 60 4YZ 0.00003 0.00004 -0.00006 -0.00003 0.00000 61 7 H 1S -0.00002 0.00015 0.00002 0.00005 -0.00015 62 2S -0.00004 0.00053 -0.00036 0.00226 0.00115 63 3PX 0.00002 0.00000 0.00004 -0.00015 -0.00003 64 3PY -0.00001 -0.00002 0.00010 0.00003 -0.00001 65 3PZ -0.00005 0.00003 0.00001 -0.00007 -0.00007 66 8 H 1S -0.00002 -0.00012 0.00011 0.00004 -0.00015 67 2S -0.00004 -0.00083 0.00005 0.00219 0.00116 68 3PX 0.00004 -0.00004 -0.00007 0.00004 0.00005 69 3PY 0.00001 0.00002 0.00000 0.00016 0.00005 70 3PZ -0.00004 -0.00007 -0.00004 0.00004 -0.00001 71 9 H 1S -0.00002 -0.00005 -0.00016 -0.00002 -0.00015 72 2S -0.00004 -0.00047 -0.00129 0.00188 0.00118 73 3PX 0.00004 -0.00007 0.00003 0.00004 0.00004 74 3PY -0.00002 -0.00003 0.00005 -0.00014 -0.00006 75 3PZ -0.00004 -0.00006 -0.00003 0.00008 0.00000 76 10 C 1S 0.00000 -0.51581 0.66552 -0.21081 0.48229 77 2S -0.00003 -0.02613 0.03367 -0.01065 0.02362 78 2PX 0.00017 -0.00035 0.00032 -0.00021 0.00023 79 2PY 0.00021 -0.00033 0.00052 -0.00007 0.00028 80 2PZ -0.00002 -0.00008 -0.00010 0.00011 -0.00002 81 3S -0.00017 0.00906 -0.01151 0.00358 -0.00528 82 3PX -0.00004 0.00114 -0.00011 0.00111 0.00021 83 3PY -0.00005 0.00045 -0.00145 -0.00053 0.00025 84 3PZ 0.00000 0.00103 0.00067 -0.00098 -0.00009 85 4XX 0.00012 0.00460 -0.00585 0.00194 -0.00444 86 4YY 0.00017 0.00454 -0.00599 0.00179 -0.00444 87 4ZZ 0.00001 0.00453 -0.00582 0.00189 -0.00445 88 4XY 0.00015 0.00009 -0.00005 0.00005 0.00001 89 4XZ -0.00001 0.00007 0.00004 -0.00008 -0.00001 90 4YZ -0.00001 0.00005 0.00004 -0.00003 0.00000 91 11 H 1S -0.00002 -0.00007 0.00001 0.00015 -0.00015 92 2S -0.00004 -0.00163 0.00173 0.00023 0.00107 93 3PX -0.00004 -0.00002 -0.00009 0.00001 -0.00004 94 3PY -0.00003 -0.00003 0.00010 0.00001 0.00000 95 3PZ 0.00002 -0.00013 0.00007 -0.00005 0.00005 96 12 H 1S -0.00002 0.00011 0.00010 -0.00004 -0.00016 97 2S -0.00004 -0.00070 0.00219 -0.00074 0.00100 98 3PX -0.00004 0.00003 -0.00005 -0.00006 -0.00004 99 3PY -0.00004 -0.00002 0.00008 0.00004 -0.00001 100 3PZ -0.00001 0.00010 -0.00011 0.00008 -0.00005 101 13 H 1S -0.00002 -0.00009 -0.00008 -0.00011 -0.00015 102 2S -0.00004 -0.00171 0.00126 -0.00112 0.00104 103 3PX -0.00002 -0.00010 0.00011 -0.00005 0.00002 104 3PY -0.00005 0.00003 -0.00008 0.00001 -0.00006 105 3PZ 0.00000 -0.00008 -0.00002 0.00007 0.00001 106 14 C 1S 0.00000 -0.16943 -0.66044 -0.51700 0.50383 107 2S -0.00003 -0.00860 -0.03346 -0.02615 0.02472 108 2PX 0.00014 -0.00017 -0.00024 -0.00031 0.00019 109 2PY -0.00023 0.00007 0.00055 0.00038 -0.00032 110 2PZ 0.00003 -0.00011 -0.00012 0.00005 0.00005 111 3S -0.00017 0.00302 0.01161 0.00892 -0.00565 112 3PX -0.00003 0.00112 -0.00006 0.00112 0.00017 113 3PY 0.00006 0.00040 -0.00147 -0.00056 -0.00025 114 3PZ -0.00001 0.00103 0.00068 -0.00098 -0.00004 115 4XX 0.00008 0.00154 0.00578 0.00460 -0.00463 116 4YY 0.00020 0.00142 0.00594 0.00458 -0.00463 117 4ZZ 0.00002 0.00152 0.00577 0.00454 -0.00464 118 4XY -0.00013 -0.00007 -0.00003 -0.00010 -0.00001 119 4XZ 0.00002 0.00008 0.00004 -0.00006 0.00000 120 4YZ -0.00003 -0.00005 -0.00005 0.00005 0.00000 121 15 H 1S -0.00002 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0.00038 0.00002 0.00000 135 3PZ 0.00115 0.00032 -0.00001 -0.00004 -0.00006 116 117 118 119 120 116 4YY 0.00174 117 4ZZ -0.00024 0.00132 118 4XY 0.00000 0.00000 0.00170 119 4XZ 0.00000 0.00000 0.00000 0.00122 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00031 121 15 H 1S 0.00035 -0.00118 0.00346 0.00002 0.00003 122 2S 0.00102 -0.00221 0.00064 0.00000 0.00001 123 3PX -0.00011 -0.00001 0.00004 0.00000 0.00000 124 3PY 0.00001 -0.00005 0.00005 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 -0.00007 -0.00001 126 16 H 1S -0.00112 0.00184 0.00003 0.00288 0.00007 127 2S -0.00216 0.00214 0.00000 0.00054 0.00001 128 3PX 0.00000 -0.00006 0.00000 0.00001 0.00000 129 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 130 3PZ -0.00005 0.00002 0.00000 0.00003 0.00000 131 17 H 1S -0.00119 0.00138 0.00004 0.00319 0.00006 132 2S -0.00217 0.00172 0.00001 0.00059 0.00002 133 3PX -0.00001 -0.00007 0.00000 0.00004 0.00000 134 3PY 0.00000 0.00001 -0.00006 0.00000 0.00000 135 3PZ -0.00005 0.00002 0.00000 0.00003 0.00000 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09196 0.10134 123 3PX 0.00000 0.00000 0.00024 124 3PY 0.00000 0.00000 0.00000 0.00035 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 126 16 H 1S -0.00040 -0.00527 0.00004 0.00001 0.00004 127 2S -0.00527 -0.01262 0.00007 -0.00004 0.00014 128 3PX 0.00005 0.00011 0.00000 0.00000 0.00000 129 3PY 0.00004 0.00013 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00005 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00009 -0.00006 0.00014 133 3PX 0.00005 0.00011 0.00000 0.00000 0.00000 134 3PY 0.00003 0.00011 0.00000 0.00000 0.00000 135 3PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09196 0.10134 128 3PX 0.00000 0.00000 0.00025 129 3PY 0.00000 0.00000 0.00000 0.00010 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 131 17 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00008 132 2S -0.00527 -0.01262 0.00001 0.00000 0.00016 133 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00009 0.00018 0.00000 0.00000 0.00001 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09196 0.10134 133 3PX 0.00000 0.00000 0.00027 134 3PY 0.00000 0.00000 0.00000 0.00011 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77962 3 2PX 0.82475 4 2PY 0.82473 5 2PZ 0.82474 6 3S 0.88660 7 3PX 0.41420 8 3PY 0.41421 9 3PZ 0.41424 10 4XX -0.00502 11 4YY -0.00292 12 4ZZ -0.00293 13 4XY 0.01237 14 4XZ 0.01238 15 4YZ 0.00819 16 2 C 1S 1.99207 17 2S 0.69480 18 2PX 0.70358 19 2PY 0.76551 20 2PZ 0.62171 21 3S 0.60786 22 3PX 0.27794 23 3PY 0.35030 24 3PZ 0.18232 25 4XX -0.01204 26 4YY -0.00863 27 4ZZ -0.00546 28 4XY 0.00987 29 4XZ 0.01348 30 4YZ 0.00239 31 3 H 1S 0.52573 32 2S 0.28077 33 3PX 0.00465 34 3PY 0.00562 35 3PZ 0.00159 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00364 39 3PY 0.00239 40 3PZ 0.00583 41 5 H 1S 0.52573 42 2S 0.28077 43 3PX 0.00380 44 3PY 0.00626 45 3PZ 0.00180 46 6 C 1S 1.99207 47 2S 0.69482 48 2PX 0.69088 49 2PY 0.76256 50 2PZ 0.63738 51 3S 0.60779 52 3PX 0.26311 53 3PY 0.34679 54 3PZ 0.20058 55 4XX -0.01177 56 4YY -0.00862 57 4ZZ -0.00604 58 4XY 0.01009 59 4XZ 0.01361 60 4YZ 0.00234 61 7 H 1S 0.52574 62 2S 0.28078 63 3PX 0.00325 64 3PY 0.00229 65 3PZ 0.00632 66 8 H 1S 0.52574 67 2S 0.28080 68 3PX 0.00462 69 3PY 0.00546 70 3PZ 0.00178 71 9 H 1S 0.52574 72 2S 0.28079 73 3PX 0.00378 74 3PY 0.00641 75 3PZ 0.00167 76 10 C 1S 1.99207 77 2S 0.69480 78 2PX 0.68230 79 2PY 0.64333 80 2PZ 0.76517 81 3S 0.60784 82 3PX 0.25309 83 3PY 0.20757 84 3PZ 0.34990 85 4XX -0.01156 86 4YY -0.00623 87 4ZZ -0.00865 88 4XY 0.01374 89 4XZ 0.01014 90 4YZ 0.00217 91 11 H 1S 0.52573 92 2S 0.28078 93 3PX 0.00436 94 3PY 0.00171 95 3PZ 0.00580 96 12 H 1S 0.52573 97 2S 0.28077 98 3PX 0.00398 99 3PY 0.00178 100 3PZ 0.00610 101 13 H 1S 0.52573 102 2S 0.28077 103 3PX 0.00301 104 3PY 0.00649 105 3PZ 0.00236 106 14 C 1S 1.99207 107 2S 0.69480 108 2PX 0.71097 109 2PY 0.61634 110 2PZ 0.76350 111 3S 0.60784 112 3PX 0.28659 113 3PY 0.17603 114 3PZ 0.34795 115 4XX -0.01218 116 4YY -0.00523 117 4ZZ -0.00864 118 4XY 0.01324 119 4XZ 0.00988 120 4YZ 0.00253 121 15 H 1S 0.52573 122 2S 0.28077 123 3PX 0.00391 124 3PY 0.00564 125 3PZ 0.00231 126 16 H 1S 0.52573 127 2S 0.28077 128 3PX 0.00403 129 3PY 0.00157 130 3PZ 0.00626 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00441 134 3PY 0.00182 135 3PZ 0.00563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780230 0.240689 -0.028837 -0.028838 -0.028840 0.240669 2 C 0.240689 4.928894 0.390107 0.390105 0.390109 -0.045934 3 H -0.028837 0.390107 0.499886 -0.023031 -0.023032 -0.002989 4 H -0.028838 0.390105 -0.023031 0.499902 -0.023034 0.003863 5 H -0.028840 0.390109 -0.023032 -0.023034 0.499886 -0.002992 6 C 0.240669 -0.045934 -0.002989 0.003863 -0.002992 4.928699 7 H -0.028837 0.003863 0.000011 -0.000192 0.000010 0.390105 8 H -0.028846 -0.002994 0.003157 0.000010 -0.000388 0.390109 9 H -0.028845 -0.002988 -0.000390 0.000011 0.003155 0.390111 10 C 0.240699 -0.045958 0.003863 -0.002991 -0.002990 -0.045912 11 H -0.028829 -0.002988 0.000011 0.003156 -0.000390 0.003862 12 H -0.028842 0.003863 -0.000192 0.000010 0.000011 -0.002992 13 H -0.028844 -0.002993 0.000010 -0.000388 0.003157 -0.002989 14 C 0.240714 -0.045945 -0.002993 -0.002989 0.003863 -0.045921 15 H -0.028843 -0.002988 0.003155 -0.000390 0.000010 -0.002993 16 H -0.028839 0.003863 0.000010 0.000011 -0.000192 -0.002989 17 H -0.028836 -0.002994 -0.000388 0.003157 0.000010 0.003863 7 8 9 10 11 12 1 N -0.028837 -0.028846 -0.028845 0.240699 -0.028829 -0.028842 2 C 0.003863 -0.002994 -0.002988 -0.045958 -0.002988 0.003863 3 H 0.000011 0.003157 -0.000390 0.003863 0.000011 -0.000192 4 H -0.000192 0.000010 0.000011 -0.002991 0.003156 0.000010 5 H 0.000010 -0.000388 0.003155 -0.002990 -0.000390 0.000011 6 C 0.390105 0.390109 0.390111 -0.045912 0.003862 -0.002992 7 H 0.499918 -0.023035 -0.023033 -0.002991 0.000011 0.003154 8 H -0.023035 0.499950 -0.023042 0.003863 -0.000192 0.000010 9 H -0.023033 -0.023042 0.499935 -0.002993 0.000010 -0.000388 10 C -0.002991 0.003863 -0.002993 4.928841 0.390106 0.390096 11 H 0.000011 -0.000192 0.000010 0.390106 0.499884 -0.023032 12 H 0.003154 0.000010 -0.000388 0.390096 -0.023032 0.499916 13 H -0.000390 0.000011 0.003155 0.390106 -0.023030 -0.023039 14 C -0.002993 -0.002989 0.003863 -0.045942 -0.002993 -0.002989 15 H -0.000388 0.003156 0.000010 0.003863 0.000010 0.000010 16 H 0.003155 -0.000390 0.000011 -0.002993 -0.000388 0.003156 17 H 0.000010 0.000011 -0.000192 -0.002990 0.003157 -0.000390 13 14 15 16 17 1 N -0.028844 0.240714 -0.028843 -0.028839 -0.028836 2 C -0.002993 -0.045945 -0.002988 0.003863 -0.002994 3 H 0.000010 -0.002993 0.003155 0.000010 -0.000388 4 H -0.000388 -0.002989 -0.000390 0.000011 0.003157 5 H 0.003157 0.003863 0.000010 -0.000192 0.000010 6 C -0.002989 -0.045921 -0.002993 -0.002989 0.003863 7 H -0.000390 -0.002993 -0.000388 0.003155 0.000010 8 H 0.000011 -0.002989 0.003156 -0.000390 0.000011 9 H 0.003155 0.003863 0.000010 0.000011 -0.000192 10 C 0.390106 -0.045942 0.003863 -0.002993 -0.002990 11 H -0.023030 -0.002993 0.000010 -0.000388 0.003157 12 H -0.023039 -0.002989 0.000010 0.003156 -0.000390 13 H 0.499906 0.003863 -0.000192 0.000010 0.000011 14 C 0.003863 4.928836 0.390104 0.390101 0.390103 15 H -0.000192 0.390104 0.499899 -0.023036 -0.023030 16 H 0.000010 0.390101 -0.023036 0.499906 -0.023032 17 H 0.000011 0.390103 -0.023030 -0.023032 0.499896 Mulliken charges: 1 1 N -0.396924 2 C -0.195710 3 H 0.181643 4 H 0.181628 5 H 0.181646 6 C -0.195568 7 H 0.181622 8 H 0.181599 9 H 0.181611 10 C -0.195677 11 H 0.181636 12 H 0.181637 13 H 0.181635 14 C -0.195692 15 H 0.181641 16 H 0.181638 17 H 0.181634 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396924 2 C 0.349207 6 C 0.349264 10 C 0.349231 14 C 0.349222 Electronic spatial extent (au): = 447.1087 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8382 YY= -25.8384 ZZ= -25.8387 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0000 ZZ= -0.0002 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0137 YYY= 0.2000 ZZZ= 0.1166 XYY= -0.9432 XXY= -0.1498 XXZ= -0.0478 XZZ= 0.9554 YZZ= -0.0501 YYZ= -0.0672 XYZ= 0.2078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.8456 YYYY= -171.8720 ZZZZ= -171.9120 XXXY= 1.3177 XXXZ= -0.7572 YYYX= -0.6057 YYYZ= -2.0380 ZZZX= 0.5381 ZZZY= 1.9397 XXYY= -54.1268 XXZZ= -54.0849 YYZZ= -63.0565 XXYZ= 0.0977 YYXZ= 0.2210 ZZXY= -0.7115 N-N= 2.130921587301D+02 E-N=-9.116439867441D+02 KE= 2.120109203956D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648811 21.960527 2 O -10.414368 15.884883 3 O -10.414368 15.884881 4 O -10.414367 15.884880 5 O -10.414349 15.880963 6 O -1.196506 1.779544 7 O -0.925556 1.425138 8 O -0.925554 1.425130 9 O -0.925549 1.425138 10 O -0.807438 1.477315 11 O -0.698968 1.209894 12 O -0.698964 1.209915 13 O -0.698963 1.209902 14 O -0.622449 1.005139 15 O -0.622445 1.005146 16 O -0.580314 1.123444 17 O -0.580313 1.123447 18 O -0.580311 1.123448 19 O -0.579345 1.322244 20 O -0.579340 1.322243 21 O -0.579337 1.322239 22 V -0.133016 1.097341 23 V -0.068614 1.894357 24 V -0.066646 1.236940 25 V -0.066642 1.236760 26 V -0.066640 1.236759 27 V -0.026316 1.422409 28 V -0.026312 1.422402 29 V -0.026306 1.422408 30 V -0.011670 0.925633 31 V -0.011664 0.925654 32 V -0.004258 1.251495 33 V -0.004255 1.251538 34 V -0.004251 1.251716 35 V 0.038835 1.082536 36 V 0.038839 1.082537 37 V 0.038842 1.082543 38 V 0.291658 1.860841 39 V 0.291667 1.860866 40 V 0.291671 1.860883 41 V 0.296826 1.612329 42 V 0.296837 1.612305 43 V 0.371347 2.562433 44 V 0.448435 1.799451 45 V 0.448440 1.799425 46 V 0.448446 1.799428 47 V 0.548214 2.690317 48 V 0.548226 2.690279 49 V 0.548230 2.690273 50 V 0.624792 2.185206 51 V 0.624801 2.185343 52 V 0.624802 2.185314 53 V 0.678507 2.038212 54 V 0.678512 2.038282 55 V 0.678517 2.038181 56 V 0.679611 2.465893 57 V 0.729996 2.007847 58 V 0.731141 2.542547 59 V 0.731155 2.542600 60 V 0.731159 2.542636 61 V 0.738190 2.409474 62 V 0.738195 2.409473 63 V 0.779078 2.514828 64 V 0.779080 2.514837 65 V 0.779085 2.514834 66 V 1.035893 2.366911 67 V 1.035900 2.366916 68 V 1.274943 2.475884 69 V 1.274955 2.475886 70 V 1.274990 2.475869 71 V 1.302880 2.559956 72 V 1.302889 2.559956 73 V 1.302893 2.559961 74 V 1.588222 3.270582 75 V 1.618835 3.118297 76 V 1.618854 3.118170 77 V 1.618864 3.118067 78 V 1.638971 2.948436 79 V 1.638983 2.948445 80 V 1.692763 3.372648 81 V 1.692783 3.372618 82 V 1.692789 3.372791 83 V 1.822208 2.892586 84 V 1.822212 2.892573 85 V 1.822216 2.892581 86 V 1.836578 2.834205 87 V 1.868474 3.234777 88 V 1.868484 3.234798 89 V 1.868487 3.234810 90 V 1.905997 3.698866 91 V 1.913084 3.202266 92 V 1.913093 3.202276 93 V 1.913097 3.202265 94 V 1.923582 3.138704 95 V 1.923585 3.138707 96 V 2.104903 3.465467 97 V 2.104907 3.465472 98 V 2.104915 3.465477 99 V 2.218103 3.347189 100 V 2.218120 3.347208 101 V 2.218121 3.347203 102 V 2.407081 3.679425 103 V 2.407093 3.679439 104 V 2.441353 3.627749 105 V 2.441357 3.627759 106 V 2.441365 3.627751 107 V 2.472345 3.568633 108 V 2.478321 3.769052 109 V 2.478336 3.769060 110 V 2.478340 3.769033 111 V 2.663891 3.788225 112 V 2.663896 3.788227 113 V 2.663900 3.788229 114 V 2.712523 4.020550 115 V 2.712533 4.020567 116 V 2.752636 4.201889 117 V 2.752641 4.201897 118 V 2.752646 4.201905 119 V 2.959544 4.909095 120 V 3.037326 4.950881 121 V 3.037331 4.950891 122 V 3.037346 4.950919 123 V 3.205061 5.056071 124 V 3.205061 5.056065 125 V 3.205069 5.056079 126 V 3.233078 5.098581 127 V 3.233080 5.098576 128 V 3.233085 5.098585 129 V 3.324396 5.146676 130 V 3.324397 5.146674 131 V 3.963352 10.541697 132 V 4.311328 10.095212 133 V 4.331732 10.115411 134 V 4.331745 10.115396 135 V 4.331751 10.115403 Total kinetic energy from orbitals= 2.120109203956D+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: kyh12_N(CH3)4_MO Storage needed: 55694 in NPA, 73609 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47972 2 N 1 S Val( 2S) 1.25370 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57288 4 N 1 S Ryd( 4S) 0.00000 3.84423 5 N 1 px Val( 2p) 1.34533 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77525 7 N 1 py Val( 2p) 1.34532 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77524 9 N 1 pz Val( 2p) 1.34533 -0.49712 10 N 1 pz Ryd( 3p) 0.00024 0.77522 11 N 1 dxy Ryd( 3d) 0.00105 2.13496 12 N 1 dxz Ryd( 3d) 0.00105 2.13683 13 N 1 dyz Ryd( 3d) 0.00071 1.73508 14 N 1 dx2y2 Ryd( 3d) 0.00079 1.82202 15 N 1 dz2 Ryd( 3d) 0.00096 2.02102 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11520 -0.47644 18 C 2 S Ryd( 3S) 0.00132 1.10841 19 C 2 S Ryd( 4S) 0.00001 4.13164 20 C 2 px Val( 2p) 1.13444 -0.28966 21 C 2 px Ryd( 3p) 0.00313 0.48653 22 C 2 py Val( 2p) 1.28658 -0.30147 23 C 2 py Ryd( 3p) 0.00307 0.52453 24 C 2 pz Val( 2p) 0.93332 -0.27404 25 C 2 pz Ryd( 3p) 0.00320 0.43629 26 C 2 dxy Ryd( 3d) 0.00093 2.32639 27 C 2 dxz Ryd( 3d) 0.00131 2.19841 28 C 2 dyz Ryd( 3d) 0.00021 1.87686 29 C 2 dx2y2 Ryd( 3d) 0.00042 1.97295 30 C 2 dz2 Ryd( 3d) 0.00089 2.12864 31 H 3 S Val( 1S) 0.72990 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47460 33 H 3 px Ryd( 2p) 0.00021 2.42454 34 H 3 py Ryd( 2p) 0.00024 2.56182 35 H 3 pz Ryd( 2p) 0.00005 2.11587 36 H 4 S Val( 1S) 0.72991 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47460 38 H 4 px Ryd( 2p) 0.00013 2.37511 39 H 4 py Ryd( 2p) 0.00006 2.18133 40 H 4 pz Ryd( 2p) 0.00031 2.54578 41 H 5 S Val( 1S) 0.72991 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47461 43 H 5 px Ryd( 2p) 0.00016 2.33039 44 H 5 py Ryd( 2p) 0.00027 2.64593 45 H 5 pz Ryd( 2p) 0.00007 2.12591 46 C 6 S Cor( 1S) 1.99947 -10.29168 47 C 6 S Val( 2S) 1.11519 -0.47642 48 C 6 S Ryd( 3S) 0.00132 1.10838 49 C 6 S Ryd( 4S) 0.00001 4.13169 50 C 6 px Val( 2p) 1.10325 -0.28723 51 C 6 px Ryd( 3p) 0.00314 0.47873 52 C 6 py Val( 2p) 1.27928 -0.30089 53 C 6 py Ryd( 3p) 0.00307 0.52272 54 C 6 pz Val( 2p) 0.97178 -0.27702 55 C 6 pz Ryd( 3p) 0.00319 0.44591 56 C 6 dxy Ryd( 3d) 0.00094 2.32147 57 C 6 dxz Ryd( 3d) 0.00134 2.19093 58 C 6 dyz Ryd( 3d) 0.00023 1.87410 59 C 6 dx2y2 Ryd( 3d) 0.00043 1.96661 60 C 6 dz2 Ryd( 3d) 0.00082 2.15020 61 H 7 S Val( 1S) 0.72991 -0.09198 62 H 7 S Ryd( 2S) 0.00050 0.47460 63 H 7 px Ryd( 2p) 0.00011 2.32985 64 H 7 py Ryd( 2p) 0.00006 2.17071 65 H 7 pz Ryd( 2p) 0.00033 2.60170 66 H 8 S Val( 1S) 0.72992 -0.09199 67 H 8 S Ryd( 2S) 0.00050 0.47461 68 H 8 px Ryd( 2p) 0.00021 2.42019 69 H 8 py Ryd( 2p) 0.00023 2.55684 70 H 8 pz Ryd( 2p) 0.00006 2.12522 71 H 9 S Val( 1S) 0.72991 -0.09198 72 H 9 S Ryd( 2S) 0.00050 0.47461 73 H 9 px Ryd( 2p) 0.00017 2.32691 74 H 9 py Ryd( 2p) 0.00029 2.64920 75 H 9 pz Ryd( 2p) 0.00005 2.12615 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11520 -0.47644 78 C 10 S Ryd( 3S) 0.00132 1.10841 79 C 10 S Ryd( 4S) 0.00001 4.13164 80 C 10 px Val( 2p) 1.08217 -0.28560 81 C 10 px Ryd( 3p) 0.00315 0.47348 82 C 10 py Val( 2p) 0.98644 -0.27817 83 C 10 py Ryd( 3p) 0.00318 0.44957 84 C 10 pz Val( 2p) 1.28573 -0.30140 85 C 10 pz Ryd( 3p) 0.00307 0.52432 86 C 10 dxy Ryd( 3d) 0.00137 2.18112 87 C 10 dxz Ryd( 3d) 0.00094 2.32494 88 C 10 dyz Ryd( 3d) 0.00021 1.87932 89 C 10 dx2y2 Ryd( 3d) 0.00036 1.95910 90 C 10 dz2 Ryd( 3d) 0.00089 2.15876 91 H 11 S Val( 1S) 0.72990 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47459 93 H 11 px Ryd( 2p) 0.00020 2.38956 94 H 11 py Ryd( 2p) 0.00005 2.13103 95 H 11 pz Ryd( 2p) 0.00025 2.58165 96 H 12 S Val( 1S) 0.72990 -0.09199 97 H 12 S Ryd( 2S) 0.00050 0.47461 98 H 12 px Ryd( 2p) 0.00018 2.34838 99 H 12 py Ryd( 2p) 0.00006 2.12592 100 H 12 pz Ryd( 2p) 0.00026 2.62793 101 H 13 S Val( 1S) 0.72991 -0.09199 102 H 13 S Ryd( 2S) 0.00050 0.47461 103 H 13 px Ryd( 2p) 0.00010 2.30310 104 H 13 py Ryd( 2p) 0.00034 2.62107 105 H 13 pz Ryd( 2p) 0.00006 2.17806 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11520 -0.47643 108 C 14 S Ryd( 3S) 0.00132 1.10840 109 C 14 S Ryd( 4S) 0.00001 4.13164 110 C 14 px Val( 2p) 1.15259 -0.29107 111 C 14 px Ryd( 3p) 0.00312 0.49106 112 C 14 py Val( 2p) 0.92014 -0.27302 113 C 14 py Ryd( 3p) 0.00321 0.43300 114 C 14 pz Val( 2p) 1.28163 -0.30108 115 C 14 pz Ryd( 3p) 0.00307 0.52329 116 C 14 dxy Ryd( 3d) 0.00128 2.20607 117 C 14 dxz Ryd( 3d) 0.00094 2.32798 118 C 14 dyz Ryd( 3d) 0.00022 1.87188 119 C 14 dx2y2 Ryd( 3d) 0.00045 1.93674 120 C 14 dz2 Ryd( 3d) 0.00088 2.16062 121 H 15 S Val( 1S) 0.72990 -0.09198 122 H 15 S Ryd( 2S) 0.00050 0.47460 123 H 15 px Ryd( 2p) 0.00015 2.40543 124 H 15 py Ryd( 2p) 0.00030 2.52469 125 H 15 pz Ryd( 2p) 0.00006 2.17212 126 H 16 S Val( 1S) 0.72990 -0.09198 127 H 16 S Ryd( 2S) 0.00050 0.47460 128 H 16 px Ryd( 2p) 0.00017 2.35693 129 H 16 py Ryd( 2p) 0.00005 2.11312 130 H 16 pz Ryd( 2p) 0.00028 2.63219 131 H 17 S Val( 1S) 0.72990 -0.09199 132 H 17 S Ryd( 2S) 0.00050 0.47461 133 H 17 px Ryd( 2p) 0.00020 2.39857 134 H 17 py Ryd( 2p) 0.00007 2.12730 135 H 17 pz Ryd( 2p) 0.00024 2.57636 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29508 1.99950 5.28967 0.00591 7.29508 C 2 -0.48351 1.99947 4.46954 0.01450 6.48351 H 3 0.26909 0.00000 0.72990 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 H 5 0.26909 0.00000 0.72991 0.00100 0.73091 C 6 -0.48347 1.99947 4.46950 0.01450 6.48347 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 H 9 0.26908 0.00000 0.72991 0.00100 0.73092 C 10 -0.48351 1.99947 4.46955 0.01450 6.48351 H 11 0.26910 0.00000 0.72990 0.00100 0.73090 H 12 0.26909 0.00000 0.72990 0.00100 0.73091 H 13 0.26909 0.00000 0.72991 0.00100 0.73091 C 14 -0.48352 1.99947 4.46955 0.01450 6.48352 H 15 0.26910 0.00000 0.72990 0.00100 0.73090 H 16 0.26910 0.00000 0.72990 0.00100 0.73090 H 17 0.26909 0.00000 0.72990 0.00100 0.73091 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83221 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4752 -0.0001 0.0420 0.0000 0.7225 -0.0001 0.0008 0.0141 0.0012 0.0046 0.0097 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.4876 -0.0207 -0.0431 -0.0018 -0.7413 -0.0315 0.0019 0.0322 0.0028 0.0105 0.0221 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.5213 -0.0001 -0.1117 0.0000 -0.6822 0.0001 -0.0024 -0.0146 0.0031 0.0053 0.0077 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5349 -0.0227 0.1146 0.0049 0.6999 0.0297 -0.0055 -0.0334 0.0071 0.0122 0.0175 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.5503 -0.0001 0.6662 -0.0001 -0.0549 0.0000 -0.0151 0.0012 0.0015 0.0029 0.0088 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5646 -0.0240 -0.6835 -0.0290 0.0563 0.0024 -0.0344 0.0028 0.0034 0.0066 0.0201 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4462 -0.0001 -0.7359 0.0001 0.0952 0.0000 0.0135 -0.0017 0.0029 0.0070 0.0086 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.4578 -0.0195 0.7550 0.0321 -0.0976 -0.0042 0.0308 -0.0040 0.0066 0.0161 0.0196 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.5359 0.0052 0.6644 -0.0105 -0.0773 0.0237 0.0182 -0.0045 -0.0054 -0.0056 -0.0106 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0158 -0.0167 -0.0019 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5358 0.0242 0.1109 -0.0007 0.6598 0.0106 -0.0035 -0.0197 0.0035 0.0090 0.0054 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0108 -0.0030 -0.0201 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4311 0.0070 -0.7372 0.0144 0.0732 0.0210 -0.0161 -0.0003 -0.0003 -0.0114 -0.0116 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0132 0.0180 -0.0056 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4912 -0.0248 0.0389 0.0028 0.7013 0.0087 -0.0009 -0.0198 -0.0009 -0.0080 -0.0082 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0094 -0.0016 -0.0210 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5339 0.0066 0.6696 -0.0153 -0.0340 -0.0205 0.0186 0.0013 0.0011 -0.0066 -0.0115 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0160 -0.0160 0.0044 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4303 0.0085 -0.7321 0.0095 0.1163 -0.0231 -0.0154 0.0043 -0.0074 -0.0107 -0.0100 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0134 0.0187 0.0007 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5041 -0.0081 0.1321 -0.0229 0.6805 -0.0104 -0.0054 -0.0171 0.0074 0.0048 0.0111 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0154 0.0002 -0.0172 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.4584 -0.0089 -0.0214 -0.0202 -0.7239 0.0145 -0.0014 0.0167 -0.0016 0.0047 0.0148 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0143 0.0040 0.0177 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.4631 0.0252 0.7152 0.0079 -0.0932 -0.0001 0.0193 -0.0026 0.0032 0.0044 0.0107 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0086 -0.0212 0.0026 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5639 -0.0238 0.6434 0.0113 -0.0517 -0.0020 0.0200 -0.0015 -0.0013 0.0013 -0.0110 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0116 -0.0198 0.0018 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4612 0.0056 0.0646 -0.0239 0.7195 -0.0098 -0.0036 -0.0167 -0.0054 -0.0047 -0.0135 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0138 0.0023 -0.0183 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5076 0.0048 -0.0889 -0.0212 -0.6849 0.0151 0.0001 0.0182 -0.0009 -0.0063 -0.0124 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0149 0.0061 0.0165 17. (1.99950) CR ( 1) N 1 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 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0003 -0.0395 0.0849 0.9650 0.0010 -0.2450 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0007 0.1157 -0.0600 0.1302 -0.8633 0.4699 24. (0.00062) RY*( 3) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 -0.0001 -0.0010 0.0007 0.0031 -0.0006 0.0012 0.0015 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0007 0.0000 -0.0029 -0.0349 -0.0194 -0.2318 0.0038 0.0460 -0.9633 0.0109 -0.0255 -0.1022 0.0579 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.72%)d16.48( 94.28%) 0.0000 0.0000 0.0033 0.0000 -0.0010 -0.0112 0.0040 0.0479 0.0196 0.2332 -0.0209 -0.9656 0.0714 0.0481 -0.0501 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.74%)d16.44( 94.26%) 0.0000 0.0000 0.0018 0.0000 0.0198 0.2358 -0.0027 -0.0320 0.0015 0.0180 0.0069 0.0033 -0.2077 -0.4769 -0.8198 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0025 0.0000 0.0111 -0.0048 0.9711 0.0479 0.2319 -0.0122 0.0020 0.0235 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0001 0.0000 -0.0048 0.9711 0.0000 -0.0067 0.0000 0.0026 -0.0348 -0.0113 0.0503 0.1129 0.2008 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 -0.0048 0.9710 0.0001 -0.0110 -0.2295 0.0476 -0.0163 -0.0417 -0.0096 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0183 0.7931 -0.0001 -0.0027 -0.0120 -0.5213 -0.0353 -0.1567 0.0290 -0.0680 0.2599 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0005 -0.0230 0.0219 0.9480 -0.0009 -0.0399 -0.2346 0.0288 -0.2069 -0.0056 0.0072 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0240 0.3333 -0.0021 0.0293 -0.0365 0.5070 0.0061 0.1044 0.0093 0.0341 0.0716 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0186 -0.4264 0.0016 -0.0377 0.0282 -0.6483 0.0076 0.1293 0.0115 0.0422 0.0888 36. (0.00001) RY*( 5) C 2 s( 0.01%)p99.99( 5.92%)d99.99( 94.07%) 37. (0.00002) RY*( 6) C 2 s( 3.44%)p 0.87( 3.00%)d27.20( 93.57%) 38. (0.00001) RY*( 7) C 2 s( 0.02%)p99.99( 4.13%)d99.99( 95.85%) 39. (0.00001) RY*( 8) C 2 s( 0.33%)p 1.60( 0.53%)d99.99( 99.14%) 40. (0.00001) RY*( 9) C 2 s( 1.83%)p 3.61( 6.61%)d49.97( 91.55%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0317 0.0334 0.0039 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0215 0.0059 0.0405 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0265 -0.0361 0.0114 51. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0004 0.0000 -0.0174 -0.7538 0.0000 0.0016 -0.0133 -0.5767 -0.0258 -0.1216 -0.0332 0.0735 -0.2772 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0017 -0.0756 -0.0217 -0.9411 0.0022 0.0962 0.2465 -0.0412 -0.1791 0.0572 0.0318 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0264 0.3661 0.0057 -0.0782 0.0345 -0.4784 -0.0177 -0.1081 0.0232 0.0393 0.0569 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0204 -0.4677 -0.0044 0.1002 -0.0266 0.6121 -0.0220 -0.1340 0.0287 0.0489 0.0703 58. (0.00001) RY*( 5) C 6 s( 0.09%)p68.35( 6.45%)d99.99( 93.45%) 59. (0.00002) RY*( 6) C 6 s( 3.74%)p 0.55( 2.06%)d25.19( 94.20%) 60. (0.00001) RY*( 7) C 6 s( 0.15%)p21.07( 3.14%)d99.99( 96.71%) 61. (0.00001) RY*( 8) C 6 s( 0.46%)p 1.98( 0.92%)d99.99( 98.62%) 62. (0.00001) RY*( 9) C 6 s( 1.20%)p 6.37( 7.63%)d76.06( 91.17%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0188 -0.0031 -0.0421 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0321 0.0321 -0.0090 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0270 -0.0375 -0.0015 73. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0169 0.7318 -0.0139 -0.6043 0.0000 0.0020 0.0983 -0.0298 0.0323 0.2863 0.0728 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0005 0.0000 -0.0008 -0.0370 -0.0011 -0.0479 -0.0218 -0.9471 -0.0316 -0.2567 -0.1783 0.0013 0.0120 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0278 -0.3861 0.0337 -0.4673 -0.0028 0.0391 0.1114 -0.0090 -0.0110 -0.0215 -0.0650 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0215 0.4938 -0.0260 0.5978 0.0021 -0.0492 0.1381 -0.0113 -0.0138 -0.0266 -0.0806 80. (0.00002) RY*( 5) C 10 s( 4.00%)p 0.34( 1.38%)d23.63( 94.62%) 81. (0.00001) RY*( 6) C 10 s( 0.02%)p99.99( 6.95%)d99.99( 93.03%) 82. (0.00001) RY*( 7) C 10 s( 0.03%)p89.34( 3.08%)d99.99( 96.89%) 83. (0.00001) RY*( 8) C 10 s( 0.18%)p44.69( 8.19%)d99.99( 91.63%) 84. (0.00001) RY*( 9) C 10 s( 1.39%)p 0.43( 0.60%)d70.30( 98.00%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0309 -0.0006 0.0344 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0287 -0.0082 -0.0353 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0171 -0.0426 0.0053 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0187 0.8114 0.0113 0.4922 0.0000 0.0011 -0.1776 0.0300 0.0290 0.2448 0.0750 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0013 0.0549 -0.0021 -0.0885 -0.0217 -0.9433 -0.0373 -0.2276 0.2074 -0.0081 -0.0506 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0226 -0.3130 -0.0372 0.5163 0.0048 -0.0665 -0.0998 0.0130 -0.0213 -0.0520 -0.0634 101. (0.00027) RY*( 4) C 14 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0174 0.4004 0.0287 -0.6602 -0.0037 0.0854 -0.1237 0.0160 -0.0263 -0.0645 -0.0786 102. (0.00002) RY*( 5) C 14 s( 3.14%)p 1.19( 3.73%)d29.61( 93.13%) 103. (0.00001) RY*( 6) C 14 s( 0.05%)p99.99( 5.58%)d99.99( 94.37%) 104. (0.00001) RY*( 7) C 14 s( 0.13%)p32.89( 4.17%)d99.99( 95.70%) 105. (0.00001) RY*( 8) C 14 s( 1.01%)p 5.81( 5.85%)d92.52( 93.14%) 106. (0.00001) RY*( 9) C 14 s( 1.31%)p 0.66( 0.86%)d74.56( 97.82%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0232 0.0399 -0.0035 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0277 0.0047 -0.0367 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0300 0.0123 0.0330 117. (0.00005) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4752 0.0001 -0.0420 0.0000 -0.7225 0.0001 -0.0008 -0.0141 -0.0012 -0.0046 -0.0097 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.4876 0.0207 0.0431 0.0018 0.7413 0.0315 -0.0019 -0.0322 -0.0028 -0.0105 -0.0221 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.5213 0.0001 0.1117 0.0000 0.6822 -0.0001 0.0024 0.0146 -0.0031 -0.0053 -0.0077 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5349 0.0227 -0.1146 -0.0049 -0.6999 -0.0297 0.0055 0.0334 -0.0071 -0.0122 -0.0175 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.5503 0.0001 -0.6662 0.0001 0.0549 0.0000 0.0151 -0.0012 -0.0015 -0.0029 -0.0088 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5646 0.0240 0.6835 0.0290 -0.0563 -0.0024 0.0344 -0.0028 -0.0034 -0.0066 -0.0201 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4462 0.0001 0.7359 -0.0001 -0.0952 0.0000 -0.0135 0.0017 -0.0029 -0.0070 -0.0086 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.4578 0.0195 -0.7550 -0.0321 0.0976 0.0042 -0.0308 0.0040 -0.0066 -0.0161 -0.0196 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.5359 -0.0052 -0.6644 0.0105 0.0773 -0.0237 -0.0182 0.0045 0.0054 0.0056 0.0106 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0158 0.0167 0.0019 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5358 -0.0242 -0.1109 0.0007 -0.6598 -0.0106 0.0035 0.0197 -0.0035 -0.0090 -0.0054 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0108 0.0030 0.0201 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4311 -0.0070 0.7372 -0.0144 -0.0732 -0.0210 0.0161 0.0003 0.0003 0.0114 0.0116 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0132 -0.0180 0.0056 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4912 0.0248 -0.0389 -0.0028 -0.7013 -0.0087 0.0009 0.0198 0.0009 0.0080 0.0082 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0094 0.0016 0.0210 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5339 -0.0066 -0.6696 0.0153 0.0340 0.0205 -0.0186 -0.0013 -0.0011 0.0066 0.0115 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0160 0.0160 -0.0044 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4303 -0.0085 0.7321 -0.0095 -0.1163 0.0231 0.0154 -0.0043 0.0074 0.0107 0.0100 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0134 -0.0187 -0.0007 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5041 0.0081 -0.1321 0.0229 -0.6805 0.0104 0.0054 0.0171 -0.0074 -0.0048 -0.0111 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0154 -0.0002 0.0172 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.4584 0.0089 0.0214 0.0202 0.7239 -0.0145 0.0014 -0.0167 0.0016 -0.0047 -0.0148 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0143 -0.0040 -0.0177 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.4631 -0.0252 -0.7152 -0.0079 0.0932 0.0001 -0.0193 0.0026 -0.0032 -0.0044 -0.0107 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0086 0.0212 -0.0026 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5639 0.0238 -0.6434 -0.0113 0.0517 0.0020 -0.0200 0.0015 0.0013 -0.0013 0.0110 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0116 0.0198 -0.0018 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4612 -0.0056 -0.0646 0.0239 -0.7195 0.0098 0.0036 0.0167 0.0054 0.0047 0.0135 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0138 -0.0023 0.0183 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5076 -0.0048 0.0889 0.0212 0.6849 -0.0151 -0.0001 -0.0182 0.0009 0.0063 0.0124 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0149 -0.0061 -0.0165 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) N 1 - C 2 / 54. RY*( 1) C 6 1.28 1.60 0.041 1. BD ( 1) N 1 - C 2 / 77. RY*( 2) C 10 1.06 1.60 0.037 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) C 14 0.93 1.60 0.034 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 32. RY*( 1) C 2 1.26 1.60 0.040 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 0.85 1.60 0.033 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 0.99 1.60 0.036 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 33. RY*( 2) C 2 0.82 1.60 0.032 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 0.97 1.60 0.035 3. BD ( 1) N 1 - C 10 / 98. RY*( 1) C 14 1.28 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 33. RY*( 2) C 2 1.08 1.60 0.037 4. BD ( 1) N 1 - C 14 / 55. RY*( 2) C 6 0.95 1.60 0.035 4. BD ( 1) N 1 - C 14 / 76. RY*( 1) C 10 1.27 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 28. RY*( 7) N 1 0.62 11.08 0.074 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 28. RY*( 7) N 1 0.55 11.08 0.070 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 30. RY*( 9) N 1 0.53 11.08 0.069 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 / 30. RY*( 9) N 1 0.64 11.08 0.075 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90695 54(v),127(v),134(v),131(v) 77(v),99(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90697 32(v),130(v),135(v),125(v) 99(v),77(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90694 98(v),128(v),133(v),124(v) 55(v),33(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90696 76(v),33(v),126(v),129(v) 132(v),55(v),121(g),120(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 122(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 121(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71137 120(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71137 122(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71137 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71137 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71137 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71137 122(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71137 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 121(v) 17. CR ( 1) N 1 1.99950 -14.47985 56(v),34(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29155 28(v),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29154 28(v),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 30(v),86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29154 30(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71283 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57259 25. RY*( 4) N 1 0.00058 2.12444 26. RY*( 5) N 1 0.00058 2.12468 27. RY*( 6) N 1 0.00058 2.12456 28. RY*( 7) N 1 0.00022 0.78971 29. RY*( 8) N 1 0.00022 0.78984 30. RY*( 9) N 1 0.00022 0.78994 31. RY*( 10) N 1 0.00000 3.84423 32. RY*( 1) C 2 0.00304 0.69108 33. RY*( 2) C 2 0.00304 0.69104 34. RY*( 3) C 2 0.00145 0.91443 35. RY*( 4) C 2 0.00027 0.83235 36. RY*( 5) C 2 0.00001 2.18629 37. RY*( 6) C 2 0.00002 2.12881 38. RY*( 7) C 2 0.00001 1.84098 39. RY*( 8) C 2 0.00001 1.97351 40. RY*( 9) C 2 0.00001 2.01531 41. RY*( 10) C 2 0.00000 3.88491 42. RY*( 1) H 3 0.00050 0.46989 43. RY*( 2) H 3 0.00006 2.16839 44. RY*( 3) H 3 0.00005 2.16157 45. RY*( 4) H 3 0.00000 2.77195 46. RY*( 1) H 4 0.00050 0.46989 47. RY*( 2) H 4 0.00006 2.17022 48. RY*( 3) H 4 0.00005 2.15973 49. RY*( 4) H 4 0.00000 2.77195 50. RY*( 1) H 5 0.00050 0.46989 51. RY*( 2) H 5 0.00005 2.16713 52. RY*( 3) H 5 0.00005 2.16286 53. RY*( 4) H 5 0.00000 2.77192 54. RY*( 1) C 6 0.00304 0.69112 55. RY*( 2) C 6 0.00304 0.69115 56. RY*( 3) C 6 0.00145 0.91441 57. RY*( 4) C 6 0.00027 0.83232 58. RY*( 5) C 6 0.00001 2.17403 59. RY*( 6) C 6 0.00002 2.13921 60. RY*( 7) C 6 0.00001 1.85379 61. RY*( 8) C 6 0.00001 1.96095 62. RY*( 9) C 6 0.00001 2.01682 63. RY*( 10) C 6 0.00000 3.88499 64. RY*( 1) H 7 0.00050 0.46989 65. RY*( 2) H 7 0.00006 2.17024 66. RY*( 3) H 7 0.00005 2.15975 67. RY*( 4) H 7 0.00000 2.77195 68. RY*( 1) H 8 0.00050 0.46990 69. RY*( 2) H 8 0.00005 2.16648 70. RY*( 3) H 8 0.00005 2.16350 71. RY*( 4) H 8 0.00000 2.77196 72. RY*( 1) H 9 0.00050 0.46989 73. RY*( 2) H 9 0.00005 2.16787 74. RY*( 3) H 9 0.00005 2.16211 75. RY*( 4) H 9 0.00000 2.77196 76. RY*( 1) C 10 0.00304 0.69113 77. RY*( 2) C 10 0.00304 0.69111 78. RY*( 3) C 10 0.00145 0.91445 79. RY*( 4) C 10 0.00027 0.83231 80. RY*( 5) C 10 0.00002 2.14018 81. RY*( 6) C 10 0.00001 2.16772 82. RY*( 7) C 10 0.00001 1.86083 83. RY*( 8) C 10 0.00001 1.84939 84. RY*( 9) C 10 0.00001 2.12661 85. RY*( 10) C 10 0.00000 3.88497 86. RY*( 1) H 11 0.00050 0.46988 87. RY*( 2) H 11 0.00005 2.16767 88. RY*( 3) H 11 0.00005 2.16229 89. RY*( 4) H 11 0.00000 2.77196 90. RY*( 1) H 12 0.00050 0.46990 91. RY*( 2) H 12 0.00005 2.16629 92. RY*( 3) H 12 0.00005 2.16370 93. RY*( 4) H 12 0.00000 2.77192 94. RY*( 1) H 13 0.00050 0.46990 95. RY*( 2) H 13 0.00006 2.17023 96. RY*( 3) H 13 0.00005 2.15976 97. RY*( 4) H 13 0.00000 2.77193 98. RY*( 1) C 14 0.00304 0.69114 99. RY*( 2) C 14 0.00304 0.69114 100. RY*( 3) C 14 0.00145 0.91443 101. RY*( 4) C 14 0.00027 0.83237 102. RY*( 5) C 14 0.00002 2.12291 103. RY*( 6) C 14 0.00001 2.19445 104. RY*( 7) C 14 0.00001 1.83470 105. RY*( 8) C 14 0.00001 1.86777 106. RY*( 9) C 14 0.00001 2.12492 107. RY*( 10) C 14 0.00000 3.88491 108. RY*( 1) H 15 0.00050 0.46988 109. RY*( 2) H 15 0.00006 2.17023 110. RY*( 3) H 15 0.00005 2.15977 111. RY*( 4) H 15 0.00000 2.77192 112. RY*( 1) H 16 0.00050 0.46989 113. RY*( 2) H 16 0.00006 2.16856 114. RY*( 3) H 16 0.00005 2.16142 115. RY*( 4) H 16 0.00000 2.77195 116. RY*( 1) H 17 0.00050 0.46990 117. RY*( 2) H 17 0.00005 2.16687 118. RY*( 3) H 17 0.00005 2.16312 119. RY*( 4) H 17 0.00000 2.77192 120. BD*( 1) N 1 - C 2 0.01804 0.06161 121. BD*( 1) N 1 - C 6 0.01804 0.06163 122. BD*( 1) N 1 - C 10 0.01804 0.06159 123. BD*( 1) N 1 - C 14 0.01804 0.06161 124. BD*( 1) C 2 - H 3 0.00459 0.27766 125. BD*( 1) C 2 - H 4 0.00459 0.27766 126. BD*( 1) C 2 - H 5 0.00459 0.27766 127. BD*( 1) C 6 - H 7 0.00459 0.27768 128. BD*( 1) C 6 - H 8 0.00459 0.27768 129. BD*( 1) C 6 - H 9 0.00459 0.27768 130. BD*( 1) C 10 - H 11 0.00459 0.27767 131. BD*( 1) C 10 - H 12 0.00459 0.27767 132. BD*( 1) C 10 - H 13 0.00459 0.27767 133. BD*( 1) C 14 - H 15 0.00459 0.27767 134. BD*( 1) C 14 - H 16 0.00459 0.27767 135. BD*( 1) C 14 - H 17 0.00459 0.27766 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-4\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\06-M ar-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\kyh12_ N(CH3)4_MO\\1,1\N,0,-0.000007,-0.00001177,-0.00001916\C,0,-0.82845254, -0.07314214,1.25953108\H,0,-1.51799718,-0.91392894,1.1802186\H,0,-0.16 336913,-0.21444517,2.11181021\H,0,-1.38531268,0.85761469,1.37037926\C, 0,-0.90872794,0.19487363,-1.18927161\H,0,-0.30115505,0.24676952,-2.093 06114\H,0,-1.59697919,-0.64854124,-1.24957893\H,0,-1.46566932,1.123137 93,-1.05960335\C,0,0.95951,1.16117692,0.09563856\H,0,1.61061135,1.0111 2599,0.95716795\H,0,1.55285936,1.20504538,-0.81798244\H,0,0.38834857,2 .08218043,0.21484005\C,0,0.77766988,-1.28290312,-0.16589751\H,0,0.0761 6029,-2.11475622,-0.23361733\H,0,1.37197284,-1.22010134,-1.07778569\H, 0,1.43058271,-1.41405039,0.69734375\\Version=ES64L-G09RevD.01\State=1- A\HF=-214.1812757\RMSD=4.655e-09\Dipole=0.0000428,-0.0000108,0.0001123 \Quadrupole=0.0001532,0.0000245,-0.0001778,0.0000277,-0.0001035,0.0000 459\PG=C01 [X(C4H12N1)]\\@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 36.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:40:29 2015.