Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73477/Gau-28349.inp -scrdir=/home/scan-user-1/run/73477/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28350. 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 28-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930206.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)3(CH2OH]+ Optimisation ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.41482 -0.87376 1.23554 H -0.47084 -1.50518 1.23519 H 1.32162 -1.47757 1.20841 H 0.41906 -0.23079 2.11628 C -0.87963 0.8416 -0.00024 H -0.83253 1.47121 0.89758 H -0.83249 1.47075 -0.89837 C 1.57488 0.92215 -0.00013 H 2.48294 0.31955 0.00007 H 1.54468 1.54501 -0.89475 H 1.54457 1.54541 0.89422 C 0.41495 -0.87426 -1.23518 H 0.41922 -0.23166 -2.11618 H 1.32177 -1.47802 -1.20773 H -0.47068 -1.50573 -1.23463 N 0.38549 -0.00209 0. O -1.93917 -0.05299 -0.00002 H -2.78252 0.42119 0.00008 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414819 -0.873757 1.235540 2 1 0 -0.470838 -1.505179 1.235189 3 1 0 1.321616 -1.477572 1.208410 4 1 0 0.419059 -0.230792 2.116282 5 6 0 -0.879635 0.841603 -0.000236 6 1 0 -0.832526 1.471208 0.897581 7 1 0 -0.832492 1.470749 -0.898374 8 6 0 1.574884 0.922151 -0.000125 9 1 0 2.482935 0.319547 0.000066 10 1 0 1.544683 1.545015 -0.894750 11 1 0 1.544569 1.545409 0.894221 12 6 0 0.414947 -0.874263 -1.235176 13 1 0 0.419216 -0.231657 -2.116180 14 1 0 1.321774 -1.478019 -1.207734 15 1 0 -0.470676 -1.505730 -1.234633 16 7 0 0.385492 -0.002088 0.000003 17 8 0 -1.939167 -0.052994 -0.000024 18 1 0 -2.782523 0.421187 0.000079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087695 0.000000 3 H 1.089775 1.792866 0.000000 4 H 1.090472 1.786702 1.786981 0.000000 5 C 2.478954 2.683426 3.418318 2.704862 0.000000 6 H 2.677489 3.017230 3.665002 2.438954 1.097587 7 H 3.406770 3.679542 4.215603 3.681001 1.097588 8 C 2.469394 3.406305 2.698773 2.672899 2.455840 9 H 2.688397 3.685096 2.457315 3.006797 3.402855 10 H 3.415433 4.231151 3.689047 3.672442 2.678108 11 H 2.691691 3.672085 3.047431 2.432097 2.678089 12 C 2.470716 2.699143 2.675284 3.412674 2.478955 13 H 3.412673 3.694012 3.663267 4.232462 2.704833 14 H 2.675311 3.030193 2.416145 3.663271 3.418318 15 H 2.699120 2.469822 3.030109 3.694012 2.683460 16 N 1.512355 2.125621 2.124530 2.128865 1.520645 17 O 2.782359 2.406363 3.757983 3.173577 1.386692 18 H 3.664183 3.252732 4.680737 3.892751 1.948777 6 7 8 9 10 6 H 0.000000 7 H 1.795955 0.000000 8 C 2.627349 2.627407 0.000000 9 H 3.622725 3.622777 1.089811 0.000000 10 H 2.978090 2.378337 1.090515 1.784036 0.000000 11 H 2.378255 2.978152 1.090515 1.784035 1.788970 12 C 3.406770 2.677428 2.469395 2.688416 2.691672 13 H 3.680946 2.438854 2.672926 3.006869 2.432105 14 H 4.215602 3.664942 2.698741 2.457300 3.047357 15 H 3.679597 3.017185 3.406308 3.685097 3.672089 16 N 2.111827 2.111827 1.506278 2.121961 2.130219 17 O 2.086515 2.086518 3.646843 4.437767 3.935909 18 H 2.389675 2.389858 4.386110 5.266439 4.559432 11 12 13 14 15 11 H 0.000000 12 C 3.415434 0.000000 13 H 3.672451 1.090472 0.000000 14 H 3.689034 1.089775 1.786982 0.000000 15 H 4.231156 1.087695 1.786699 1.792866 0.000000 16 N 2.130219 1.512357 2.128866 2.124530 2.125627 17 O 3.935859 2.782434 3.173642 3.758057 2.406484 18 H 4.559286 3.664404 3.893056 4.680924 3.253023 16 17 18 16 N 0.000000 17 O 2.325216 0.000000 18 H 3.196166 0.967521 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414819 -0.873757 1.235540 2 1 0 -0.470838 -1.505179 1.235189 3 1 0 1.321616 -1.477572 1.208410 4 1 0 0.419059 -0.230792 2.116282 5 6 0 -0.879635 0.841603 -0.000236 6 1 0 -0.832526 1.471208 0.897581 7 1 0 -0.832492 1.470749 -0.898374 8 6 0 1.574884 0.922151 -0.000125 9 1 0 2.482935 0.319547 0.000066 10 1 0 1.544683 1.545015 -0.894750 11 1 0 1.544569 1.545409 0.894221 12 6 0 0.414947 -0.874263 -1.235176 13 1 0 0.419216 -0.231657 -2.116180 14 1 0 1.321774 -1.478019 -1.207734 15 1 0 -0.470676 -1.505730 -1.234633 16 7 0 0.385492 -0.002088 0.000003 17 8 0 -1.939167 -0.052994 -0.000024 18 1 0 -2.782523 0.421187 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729377 2.7359271 2.7255886 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0191158424 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393200119 A.U. after 13 cycles Convg = 0.3447D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34186 -14.64141 -10.46949 -10.41283 -10.40389 Alpha occ. eigenvalues -- -10.40388 -1.23883 -1.17383 -0.92218 -0.91703 Alpha occ. eigenvalues -- -0.90693 -0.79694 -0.73182 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66104 -0.63912 -0.60274 -0.58959 -0.58424 Alpha occ. eigenvalues -- -0.57459 -0.57120 -0.57103 -0.54091 -0.46624 Alpha virt. eigenvalues -- -0.11992 -0.09179 -0.06443 -0.06436 -0.05989 Alpha virt. eigenvalues -- -0.04482 -0.02452 -0.01988 -0.01404 -0.00487 Alpha virt. eigenvalues -- -0.00465 0.00331 0.01523 0.02201 0.04012 Alpha virt. eigenvalues -- 0.05269 0.06481 0.29046 0.29927 0.30280 Alpha virt. eigenvalues -- 0.32444 0.33192 0.37566 0.42039 0.42699 Alpha virt. eigenvalues -- 0.47075 0.52044 0.55407 0.55668 0.57999 Alpha virt. eigenvalues -- 0.62186 0.62455 0.63978 0.67183 0.67416 Alpha virt. eigenvalues -- 0.69177 0.70034 0.71258 0.72184 0.72903 Alpha virt. eigenvalues -- 0.73569 0.74557 0.75327 0.78061 0.78481 Alpha virt. eigenvalues -- 0.84819 0.89315 1.00388 1.04524 1.13611 Alpha virt. eigenvalues -- 1.16081 1.24949 1.28005 1.29339 1.31139 Alpha virt. eigenvalues -- 1.31224 1.41960 1.44999 1.56030 1.62159 Alpha virt. eigenvalues -- 1.62385 1.63661 1.64522 1.65703 1.67037 Alpha virt. eigenvalues -- 1.68234 1.70872 1.76672 1.79024 1.82914 Alpha virt. eigenvalues -- 1.82938 1.84634 1.86857 1.86995 1.88237 Alpha virt. eigenvalues -- 1.91258 1.91999 1.92633 1.92968 1.93546 Alpha virt. eigenvalues -- 1.97074 2.09939 2.11729 2.15807 2.21479 Alpha virt. eigenvalues -- 2.23410 2.23948 2.35190 2.37435 2.40697 Alpha virt. eigenvalues -- 2.43390 2.45097 2.46880 2.46967 2.47502 Alpha virt. eigenvalues -- 2.49898 2.50757 2.54054 2.63346 2.67348 Alpha virt. eigenvalues -- 2.68974 2.70137 2.71342 2.74386 2.74595 Alpha virt. eigenvalues -- 2.75416 2.83448 2.98215 3.04604 3.05590 Alpha virt. eigenvalues -- 3.07434 3.21438 3.22080 3.23062 3.24394 Alpha virt. eigenvalues -- 3.24905 3.28036 3.31203 3.32491 3.83838 Alpha virt. eigenvalues -- 4.00481 4.32685 4.33574 4.34321 4.34542 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34186 -14.64141 -10.46949 -10.41283 -10.40389 1 1 C 1S 0.00000 0.00000 -0.00017 -0.00061 -0.63972 2 2S -0.00002 -0.00002 -0.00047 -0.00044 -0.03244 3 2PX -0.00006 0.00000 0.00012 -0.00010 -0.00003 4 2PY 0.00003 0.00016 -0.00010 -0.00009 -0.00031 5 2PZ -0.00003 -0.00021 -0.00001 0.00000 0.00055 6 3S 0.00031 -0.00027 0.00182 0.00158 0.01133 7 3PX -0.00001 0.00003 -0.00126 0.00106 -0.00001 8 3PY -0.00036 -0.00005 0.00100 0.00101 -0.00004 9 3PZ -0.00003 0.00008 -0.00020 -0.00016 -0.00160 10 4XX 0.00006 0.00001 -0.00010 -0.00011 0.00557 11 4YY 0.00001 0.00010 -0.00009 -0.00005 0.00560 12 4ZZ 0.00002 0.00019 -0.00012 -0.00011 0.00576 13 4XY -0.00001 0.00000 -0.00008 0.00007 0.00000 14 4XZ 0.00000 0.00000 0.00006 -0.00005 0.00000 15 4YZ 0.00002 -0.00014 -0.00006 -0.00006 -0.00004 16 2 H 1S 0.00009 -0.00002 -0.00016 0.00004 -0.00007 17 2S -0.00058 0.00000 -0.00043 0.00064 -0.00197 18 3PX -0.00001 -0.00001 0.00005 0.00002 0.00007 19 3PY -0.00006 -0.00004 -0.00006 0.00001 0.00006 20 3PZ 0.00003 0.00004 -0.00001 0.00000 0.00009 21 3 H 1S -0.00005 -0.00002 0.00006 -0.00014 -0.00007 22 2S -0.00014 -0.00004 0.00065 -0.00041 -0.00195 23 3PX 0.00003 0.00001 -0.00002 -0.00006 -0.00009 24 3PY 0.00000 -0.00004 0.00001 -0.00007 0.00007 25 3PZ -0.00001 0.00004 0.00001 0.00000 0.00009 26 4 H 1S -0.00001 -0.00001 -0.00018 -0.00016 0.00008 27 2S 0.00017 -0.00004 -0.00048 -0.00047 -0.00117 28 3PX -0.00002 0.00000 0.00008 -0.00007 0.00000 29 3PY 0.00002 -0.00002 -0.00005 -0.00004 -0.00011 30 3PZ -0.00002 0.00005 0.00003 0.00002 -0.00007 31 5 C 1S 0.00000 -0.00001 0.99312 0.00000 0.00000 32 2S 0.00031 -0.00008 0.04925 -0.00035 -0.00005 33 2PX -0.00026 0.00020 0.00022 -0.00006 0.00000 34 2PY -0.00023 -0.00015 -0.00099 -0.00004 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00018 36 3S -0.00209 0.00013 -0.01607 0.00112 0.00023 37 3PX 0.00034 -0.00003 -0.00159 0.00162 0.00002 38 3PY 0.00099 -0.00011 0.00126 0.00092 -0.00012 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00180 40 4XX 0.00006 0.00019 -0.00862 0.00000 -0.00001 41 4YY 0.00009 0.00010 -0.00860 -0.00017 -0.00001 42 4ZZ 0.00002 -0.00001 -0.00861 -0.00014 -0.00001 43 4XY 0.00011 -0.00014 0.00021 -0.00002 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 46 6 H 1S 0.00004 -0.00003 0.00004 -0.00014 0.00017 47 2S 0.00000 -0.00005 0.00252 -0.00038 0.00080 48 3PX 0.00004 -0.00004 0.00008 -0.00008 -0.00001 49 3PY 0.00001 0.00004 -0.00001 -0.00006 -0.00006 50 3PZ 0.00004 0.00001 0.00011 0.00002 0.00002 51 7 H 1S 0.00004 -0.00003 0.00004 -0.00014 -0.00018 52 2S 0.00000 -0.00005 0.00252 -0.00038 -0.00079 53 3PX 0.00004 -0.00004 0.00008 -0.00009 0.00001 54 3PY 0.00001 0.00004 -0.00001 -0.00006 0.00007 55 3PZ -0.00004 -0.00001 -0.00011 -0.00002 0.00003 56 8 C 1S 0.00000 -0.00001 -0.00015 0.99299 0.00005 57 2S 0.00004 -0.00003 -0.00036 0.04992 -0.00005 58 2PX 0.00003 -0.00022 0.00012 -0.00072 0.00000 59 2PY 0.00004 -0.00017 -0.00006 -0.00051 0.00001 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 61 3S -0.00046 -0.00008 0.00131 -0.01586 0.00019 62 3PX 0.00028 0.00001 -0.00103 0.00114 -0.00002 63 3PY -0.00007 0.00002 0.00068 0.00073 -0.00011 64 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 65 4XX -0.00004 0.00018 0.00001 -0.00891 -0.00002 66 4YY 0.00002 0.00011 -0.00013 -0.00886 -0.00001 67 4ZZ -0.00001 0.00001 -0.00014 -0.00880 -0.00001 68 4XY 0.00000 0.00015 -0.00004 -0.00009 0.00001 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 71 9 H 1S -0.00001 -0.00003 0.00005 -0.00006 -0.00002 72 2S -0.00004 -0.00004 0.00052 0.00240 -0.00005 73 3PX -0.00001 0.00005 -0.00002 0.00010 0.00000 74 3PY 0.00000 0.00002 0.00000 -0.00015 0.00001 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 76 10 H 1S 0.00004 -0.00003 -0.00011 -0.00005 -0.00015 77 2S 0.00006 -0.00004 -0.00048 0.00249 -0.00071 78 3PX -0.00001 0.00004 0.00007 -0.00007 -0.00001 79 3PY 0.00000 0.00004 -0.00003 0.00007 0.00005 80 3PZ 0.00001 -0.00001 -0.00002 -0.00016 0.00003 81 11 H 1S 0.00004 -0.00003 -0.00011 -0.00005 0.00014 82 2S 0.00006 -0.00004 -0.00049 0.00249 0.00072 83 3PX -0.00001 0.00004 0.00007 -0.00007 0.00001 84 3PY 0.00000 0.00004 -0.00003 0.00007 -0.00005 85 3PZ -0.00001 0.00001 0.00002 0.00016 0.00002 86 12 C 1S 0.00000 0.00000 -0.00017 -0.00061 0.75956 87 2S -0.00002 -0.00002 -0.00047 -0.00044 0.03842 88 2PX -0.00006 0.00000 0.00012 -0.00010 0.00004 89 2PY 0.00003 0.00016 -0.00010 -0.00009 0.00039 90 2PZ 0.00003 0.00021 0.00001 0.00000 0.00062 91 3S 0.00031 -0.00027 0.00182 0.00158 -0.01306 92 3PX -0.00001 0.00003 -0.00126 0.00106 0.00001 93 3PY -0.00036 -0.00005 0.00100 0.00101 -0.00015 94 3PZ 0.00003 -0.00008 0.00020 0.00016 -0.00158 95 4XX 0.00006 0.00001 -0.00010 -0.00011 -0.00665 96 4YY 0.00001 0.00010 -0.00009 -0.00005 -0.00669 97 4ZZ 0.00002 0.00019 -0.00012 -0.00011 -0.00684 98 4XY 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66 4YY -0.01176 67 4ZZ -0.00863 68 4XY 0.01363 69 4XZ 0.00179 70 4YZ 0.01028 71 9 H 1S 0.52476 72 2S 0.27835 73 3PX 0.00634 74 3PY 0.00326 75 3PZ 0.00230 76 10 H 1S 0.52589 77 2S 0.28221 78 3PX 0.00173 79 3PY 0.00414 80 3PZ 0.00602 81 11 H 1S 0.52589 82 2S 0.28221 83 3PX 0.00173 84 3PY 0.00415 85 3PZ 0.00602 86 12 C 1S 1.99208 87 2S 0.69515 88 2PX 0.77340 89 2PY 0.69752 90 2PZ 0.62078 91 3S 0.60695 92 3PX 0.35286 93 3PY 0.27617 94 3PZ 0.18533 95 4XX -0.00814 96 4YY -0.01197 97 4ZZ -0.00591 98 4XY 0.00963 99 4XZ 0.00177 100 4YZ 0.01381 101 13 H 1S 0.52703 102 2S 0.28861 103 3PX 0.00235 104 3PY 0.00343 105 3PZ 0.00609 106 14 H 1S 0.52647 107 2S 0.28500 108 3PX 0.00611 109 3PY 0.00410 110 3PZ 0.00165 111 15 H 1S 0.52154 112 2S 0.26152 113 3PX 0.00654 114 3PY 0.00404 115 3PZ 0.00167 116 16 N 1S 1.99178 117 2S 0.78122 118 2PX 0.82309 119 2PY 0.82184 120 2PZ 0.82835 121 3S 0.89124 122 3PX 0.40700 123 3PY 0.41581 124 3PZ 0.42865 125 4XX -0.00363 126 4YY -0.00532 127 4ZZ -0.00284 128 4XY 0.01264 129 4XZ 0.00790 130 4YZ 0.01221 131 17 O 1S 1.99237 132 2S 0.89056 133 2PX 0.81754 134 2PY 0.95673 135 2PZ 1.16569 136 3S 0.98315 137 3PX 0.39759 138 3PY 0.57047 139 3PZ 0.74428 140 4XX 0.00646 141 4YY -0.00706 142 4ZZ -0.01413 143 4XY 0.01099 144 4XZ 0.00145 145 4YZ 0.00310 146 18 H 1S 0.47958 147 2S 0.11797 148 3PX 0.01866 149 3PY 0.01082 150 3PZ 0.01031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939388 0.390774 0.390345 0.387626 -0.038973 -0.007955 2 H 0.390774 0.467739 -0.021790 -0.021469 -0.005748 -0.000189 3 H 0.390345 -0.021790 0.505843 -0.024492 0.003905 -0.000082 4 H 0.387626 -0.021469 -0.024492 0.510601 -0.002213 0.004103 5 C -0.038973 -0.005748 0.003905 -0.002213 4.702970 0.385510 6 H -0.007955 -0.000189 -0.000082 0.004103 0.385510 0.577937 7 H 0.005107 0.000272 -0.000135 -0.000080 0.385514 -0.046770 8 C -0.042126 0.003521 -0.003236 -0.002969 -0.041671 -0.001172 9 H -0.003020 0.000018 0.003159 -0.000420 0.003577 -0.000104 10 H 0.004008 -0.000179 0.000022 0.000013 -0.003424 -0.000775 11 H -0.003435 0.000012 -0.000392 0.003288 -0.003425 0.004546 12 C -0.046423 -0.002401 -0.003530 0.003830 -0.038976 0.005107 13 H 0.003830 0.000031 0.000045 -0.000202 -0.002214 -0.000080 14 H -0.003530 -0.000408 0.003255 0.000045 0.003905 -0.000135 15 H -0.002401 0.002622 -0.000408 0.000031 -0.005747 0.000272 16 N 0.228398 -0.027505 -0.029369 -0.029461 0.221540 -0.036490 17 O -0.002356 0.010246 0.000195 -0.000694 0.251819 -0.035970 18 H 0.000175 -0.000242 0.000000 -0.000026 -0.019180 -0.002102 7 8 9 10 11 12 1 C 0.005107 -0.042126 -0.003020 0.004008 -0.003435 -0.046423 2 H 0.000272 0.003521 0.000018 -0.000179 0.000012 -0.002401 3 H -0.000135 -0.003236 0.003159 0.000022 -0.000392 -0.003530 4 H -0.000080 -0.002969 -0.000420 0.000013 0.003288 0.003830 5 C 0.385514 -0.041671 0.003577 -0.003424 -0.003425 -0.038976 6 H -0.046770 -0.001172 -0.000104 -0.000775 0.004546 0.005107 7 H 0.577936 -0.001171 -0.000104 0.004546 -0.000775 -0.007956 8 C -0.001171 4.919962 0.392233 0.388984 0.388985 -0.042127 9 H -0.000104 0.392233 0.493749 -0.022774 -0.022774 -0.003019 10 H 0.004546 0.388984 -0.022774 0.502725 -0.023751 -0.003435 11 H -0.000775 0.388985 -0.022774 -0.023751 0.502725 0.004008 12 C -0.007956 -0.042127 -0.003019 -0.003435 0.004008 4.939384 13 H 0.004104 -0.002969 -0.000420 0.003288 0.000013 0.387626 14 H -0.000082 -0.003236 0.003159 -0.000392 0.000022 0.390345 15 H -0.000189 0.003521 0.000018 0.000012 -0.000179 0.390775 16 N -0.036499 0.240358 -0.028192 -0.028873 -0.028873 0.228403 17 O -0.035973 0.002134 -0.000078 0.000007 0.000007 -0.002355 18 H -0.002097 -0.000130 0.000004 -0.000003 -0.000003 0.000175 13 14 15 16 17 18 1 C 0.003830 -0.003530 -0.002401 0.228398 -0.002356 0.000175 2 H 0.000031 -0.000408 0.002622 -0.027505 0.010246 -0.000242 3 H 0.000045 0.003255 -0.000408 -0.029369 0.000195 0.000000 4 H -0.000202 0.000045 0.000031 -0.029461 -0.000694 -0.000026 5 C -0.002214 0.003905 -0.005747 0.221540 0.251819 -0.019180 6 H -0.000080 -0.000135 0.000272 -0.036490 -0.035970 -0.002102 7 H 0.004104 -0.000082 -0.000189 -0.036499 -0.035973 -0.002097 8 C -0.002969 -0.003236 0.003521 0.240358 0.002134 -0.000130 9 H -0.000420 0.003159 0.000018 -0.028192 -0.000078 0.000004 10 H 0.003288 -0.000392 0.000012 -0.028873 0.000007 -0.000003 11 H 0.000013 0.000022 -0.000179 -0.028873 0.000007 -0.000003 12 C 0.387626 0.390345 0.390775 0.228403 -0.002355 0.000175 13 H 0.510597 -0.024492 -0.021469 -0.029460 -0.000694 -0.000026 14 H -0.024492 0.505841 -0.021790 -0.029368 0.000195 0.000000 15 H -0.021469 -0.021790 0.467741 -0.027504 0.010242 -0.000242 16 N -0.029460 -0.029368 -0.027504 6.878190 -0.060045 0.004696 17 O -0.000694 0.000195 0.010242 -0.060045 8.082842 0.299655 18 H -0.000026 0.000000 -0.000242 0.004696 0.299655 0.356680 Mulliken atomic charges: 1 1 C -0.199433 2 H 0.204693 3 H 0.176663 4 H 0.172488 5 C 0.202830 6 H 0.154348 7 H 0.154351 8 C -0.198892 9 H 0.184987 10 H 0.180002 11 H 0.180001 12 C -0.199434 13 H 0.172492 14 H 0.176664 15 H 0.204693 16 N -0.409943 17 O -0.519176 18 H 0.362667 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354412 5 C 0.511528 8 C 0.346098 12 C 0.354415 16 N -0.409943 17 O -0.156509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 601.2429 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8178 Y= 1.3512 Z= 0.0001 Tot= 1.5794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3924 YY= -30.3460 ZZ= -31.3142 XY= -3.2066 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2918 YY= -1.6618 ZZ= -2.6300 XY= -3.2066 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7810 YYY= 0.1121 ZZZ= 0.0005 XYY= -0.8899 XXY= 9.3951 XXZ= 0.0015 XZZ= 0.5603 YZZ= -1.1648 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4659 YYYY= -186.6656 ZZZZ= -177.2963 XXXY= -21.9857 XXXZ= -0.0046 YYYX= -0.4524 YYYZ= 0.0042 ZZZX= -0.0008 ZZZY= -0.0020 XXYY= -77.1541 XXZZ= -90.6061 YYZZ= -56.1596 XXYZ= -0.0017 YYXZ= -0.0004 ZZXY= -0.5492 N-N= 2.860191158424D+02 E-N=-1.234250973550D+03 KE= 2.866390411384D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.341859 29.027392 2 O -14.641411 21.960144 3 O -10.469487 15.888906 4 O -10.412835 15.883959 5 O -10.403886 15.884837 6 O -10.403876 15.882960 7 O -1.238827 2.276275 8 O -1.173829 2.060199 9 O -0.922185 1.420985 10 O -0.917031 1.418318 11 O -0.906934 1.625600 12 O -0.796936 1.572869 13 O -0.731821 1.476116 14 O -0.699668 1.185424 15 O -0.699191 1.415478 16 O -0.661038 1.438081 17 O -0.639115 1.176390 18 O -0.602739 1.154661 19 O -0.589592 1.239212 20 O -0.584242 1.427513 21 O -0.574585 1.178850 22 O -0.571202 1.184850 23 O -0.571026 1.295576 24 O -0.540914 2.048772 25 O -0.466237 2.196156 26 V -0.119922 1.131164 27 V -0.091791 1.448012 28 V -0.064427 1.308225 29 V -0.064364 1.241225 30 V -0.059894 1.832973 31 V -0.044817 1.483182 32 V -0.024518 1.344843 33 V -0.019884 1.485009 34 V -0.014037 1.509909 35 V -0.004868 1.221503 36 V -0.004647 0.951434 37 V 0.003313 1.254966 38 V 0.015227 1.318064 39 V 0.022009 1.275088 40 V 0.040115 1.084083 41 V 0.052687 1.138688 42 V 0.064814 1.968953 43 V 0.290462 1.779845 44 V 0.299274 1.803403 45 V 0.302800 1.831975 46 V 0.324441 1.761703 47 V 0.331918 2.415406 48 V 0.375660 2.472337 49 V 0.420392 1.799422 50 V 0.426995 1.847536 51 V 0.470752 1.902434 52 V 0.520440 2.341872 53 V 0.554071 2.677181 54 V 0.556677 2.667113 55 V 0.579987 2.429035 56 V 0.621864 2.508974 57 V 0.624552 2.291791 58 V 0.639782 2.282925 59 V 0.671832 2.357786 60 V 0.674161 2.181448 61 V 0.691768 2.363962 62 V 0.700338 2.308760 63 V 0.712585 2.376931 64 V 0.721842 2.393906 65 V 0.729028 2.428878 66 V 0.735690 2.569991 67 V 0.745573 2.435851 68 V 0.753269 2.488365 69 V 0.780612 2.506594 70 V 0.784811 2.518050 71 V 0.848190 2.865230 72 V 0.893147 2.926692 73 V 1.003884 2.536985 74 V 1.045235 2.355155 75 V 1.136111 2.516222 76 V 1.160811 2.800224 77 V 1.249494 2.413961 78 V 1.280046 2.545343 79 V 1.293395 2.551327 80 V 1.311395 2.564456 81 V 1.312241 2.582555 82 V 1.419603 2.739995 83 V 1.449989 2.715941 84 V 1.560295 3.154884 85 V 1.621590 3.235705 86 V 1.623850 3.018707 87 V 1.636613 3.185469 88 V 1.645220 3.120756 89 V 1.657034 3.001395 90 V 1.670374 3.364918 91 V 1.682343 3.469248 92 V 1.708717 3.258085 93 V 1.766716 3.089546 94 V 1.790239 3.328140 95 V 1.829141 2.922146 96 V 1.829381 2.878100 97 V 1.846343 2.865591 98 V 1.868570 3.211824 99 V 1.869950 3.231829 100 V 1.882369 3.364600 101 V 1.912582 3.235676 102 V 1.919991 3.515672 103 V 1.926329 3.292768 104 V 1.929678 3.212652 105 V 1.935461 3.166539 106 V 1.970743 3.355541 107 V 2.099393 3.443554 108 V 2.117290 3.453744 109 V 2.158071 3.542052 110 V 2.214790 3.348902 111 V 2.234098 3.362015 112 V 2.239476 3.690547 113 V 2.351896 3.580637 114 V 2.374348 3.658840 115 V 2.406967 3.745527 116 V 2.433898 3.654305 117 V 2.450970 3.656062 118 V 2.468796 3.661997 119 V 2.469672 3.701854 120 V 2.475024 3.673442 121 V 2.498984 3.656313 122 V 2.507570 3.847561 123 V 2.540543 3.893809 124 V 2.633461 3.879657 125 V 2.673478 3.794978 126 V 2.689741 4.337102 127 V 2.701366 4.026770 128 V 2.713419 4.014304 129 V 2.743860 4.160762 130 V 2.745946 4.171872 131 V 2.754158 4.169726 132 V 2.834475 4.384599 133 V 2.982154 4.939424 134 V 3.046039 4.961961 135 V 3.055900 4.959709 136 V 3.074337 5.011720 137 V 3.214376 5.057998 138 V 3.220798 5.059233 139 V 3.230623 5.203980 140 V 3.243945 5.087718 141 V 3.249052 5.208658 142 V 3.280355 6.126064 143 V 3.312033 5.133098 144 V 3.324914 5.144048 145 V 3.838383 9.733282 146 V 4.004811 10.378506 147 V 4.326854 10.238218 148 V 4.335741 10.144517 149 V 4.343206 10.119777 150 V 4.345422 10.146758 Total kinetic energy from orbitals= 2.866390411384D+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)3(CH2OH]+ Optimisation Storage needed: 68640 in NPA, 90789 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28095 2 C 1 S Val( 2S) 1.11673 -0.46691 3 C 1 S Ryd( 3S) 0.00136 1.11703 4 C 1 S Ryd( 4S) 0.00002 4.14428 5 C 1 px Val( 2p) 1.29384 -0.29133 6 C 1 px Ryd( 3p) 0.00344 0.53644 7 C 1 py Val( 2p) 1.12297 -0.27937 8 C 1 py Ryd( 3p) 0.00343 0.49282 9 C 1 pz Val( 2p) 0.93983 -0.26529 10 C 1 pz Ryd( 3p) 0.00318 0.44938 11 C 1 dxy Ryd( 3d) 0.00089 2.35292 12 C 1 dxz Ryd( 3d) 0.00015 1.87028 13 C 1 dyz Ryd( 3d) 0.00136 2.21009 14 C 1 dx2y2 Ryd( 3d) 0.00045 1.98996 15 C 1 dz2 Ryd( 3d) 0.00084 2.16002 16 H 2 S Val( 1S) 0.71316 -0.06493 17 H 2 S Ryd( 2S) 0.00090 0.50212 18 H 2 px Ryd( 2p) 0.00030 2.62652 19 H 2 py Ryd( 2p) 0.00017 2.40996 20 H 2 pz Ryd( 2p) 0.00006 2.13718 21 H 3 S Val( 1S) 0.73285 -0.08589 22 H 3 S Ryd( 2S) 0.00050 0.48329 23 H 3 px Ryd( 2p) 0.00026 2.63493 24 H 3 py Ryd( 2p) 0.00018 2.37036 25 H 3 pz Ryd( 2p) 0.00005 2.12339 26 H 4 S Val( 1S) 0.73529 -0.08808 27 H 4 S Ryd( 2S) 0.00050 0.48539 28 H 4 px Ryd( 2p) 0.00006 2.17969 29 H 4 py Ryd( 2p) 0.00012 2.36449 30 H 4 pz Ryd( 2p) 0.00032 2.58343 31 C 5 S Cor( 1S) 1.99938 -10.35787 32 C 5 S Val( 2S) 1.01703 -0.45735 33 C 5 S Ryd( 3S) 0.00451 1.05942 34 C 5 S Ryd( 4S) 0.00007 4.14794 35 C 5 px Val( 2p) 0.68092 -0.26710 36 C 5 px Ryd( 3p) 0.00343 0.43731 37 C 5 py Val( 2p) 0.92316 -0.27693 38 C 5 py Ryd( 3p) 0.00369 0.46385 39 C 5 pz Val( 2p) 1.26163 -0.30454 40 C 5 pz Ryd( 3p) 0.00416 0.63590 41 C 5 dxy Ryd( 3d) 0.00235 2.10342 42 C 5 dxz Ryd( 3d) 0.00124 1.84778 43 C 5 dyz Ryd( 3d) 0.00185 2.31675 44 C 5 dx2y2 Ryd( 3d) 0.00145 1.96815 45 C 5 dz2 Ryd( 3d) 0.00122 2.11160 46 H 6 S Val( 1S) 0.76412 -0.10992 47 H 6 S Ryd( 2S) 0.00144 0.46558 48 H 6 px Ryd( 2p) 0.00006 2.15034 49 H 6 py Ryd( 2p) 0.00020 2.44156 50 H 6 pz Ryd( 2p) 0.00034 2.60526 51 H 7 S Val( 1S) 0.76412 -0.10992 52 H 7 S Ryd( 2S) 0.00144 0.46559 53 H 7 px Ryd( 2p) 0.00006 2.15036 54 H 7 py Ryd( 2p) 0.00019 2.44127 55 H 7 pz Ryd( 2p) 0.00034 2.60555 56 C 8 S Cor( 1S) 1.99946 -10.28981 57 C 8 S Val( 2S) 1.11283 -0.47434 58 C 8 S Ryd( 3S) 0.00115 1.11903 59 C 8 S Ryd( 4S) 0.00002 4.13628 60 C 8 px Val( 2p) 0.97530 -0.27673 61 C 8 px Ryd( 3p) 0.00302 0.44876 62 C 8 py Val( 2p) 1.10034 -0.28568 63 C 8 py Ryd( 3p) 0.00323 0.47778 64 C 8 pz Val( 2p) 1.28656 -0.30010 65 C 8 pz Ryd( 3p) 0.00296 0.52825 66 C 8 dxy Ryd( 3d) 0.00132 2.20158 67 C 8 dxz Ryd( 3d) 0.00017 1.86217 68 C 8 dyz Ryd( 3d) 0.00096 2.33562 69 C 8 dx2y2 Ryd( 3d) 0.00038 1.96450 70 C 8 dz2 Ryd( 3d) 0.00091 2.17790 71 H 9 S Val( 1S) 0.72507 -0.08763 72 H 9 S Ryd( 2S) 0.00050 0.47570 73 H 9 px Ryd( 2p) 0.00032 2.61181 74 H 9 py Ryd( 2p) 0.00011 2.33467 75 H 9 pz Ryd( 2p) 0.00006 2.17362 76 H 10 S Val( 1S) 0.73083 -0.09213 77 H 10 S Ryd( 2S) 0.00061 0.47861 78 H 10 px Ryd( 2p) 0.00006 2.12305 79 H 10 py Ryd( 2p) 0.00019 2.37434 80 H 10 pz Ryd( 2p) 0.00026 2.61195 81 H 11 S Val( 1S) 0.73083 -0.09213 82 H 11 S Ryd( 2S) 0.00061 0.47861 83 H 11 px Ryd( 2p) 0.00006 2.12305 84 H 11 py Ryd( 2p) 0.00019 2.37462 85 H 11 pz Ryd( 2p) 0.00026 2.61167 86 C 12 S Cor( 1S) 1.99946 -10.28095 87 C 12 S Val( 2S) 1.11673 -0.46692 88 C 12 S Ryd( 3S) 0.00136 1.11703 89 C 12 S Ryd( 4S) 0.00002 4.14428 90 C 12 px Val( 2p) 1.29384 -0.29133 91 C 12 px Ryd( 3p) 0.00344 0.53645 92 C 12 py Val( 2p) 1.12278 -0.27935 93 C 12 py Ryd( 3p) 0.00343 0.49277 94 C 12 pz Val( 2p) 0.94003 -0.26531 95 C 12 pz Ryd( 3p) 0.00318 0.44943 96 C 12 dxy Ryd( 3d) 0.00089 2.35290 97 C 12 dxz Ryd( 3d) 0.00015 1.87029 98 C 12 dyz Ryd( 3d) 0.00136 2.21002 99 C 12 dx2y2 Ryd( 3d) 0.00045 1.98991 100 C 12 dz2 Ryd( 3d) 0.00084 2.16012 101 H 13 S Val( 1S) 0.73529 -0.08808 102 H 13 S Ryd( 2S) 0.00050 0.48539 103 H 13 px Ryd( 2p) 0.00006 2.17969 104 H 13 py Ryd( 2p) 0.00012 2.36421 105 H 13 pz Ryd( 2p) 0.00032 2.58372 106 H 14 S Val( 1S) 0.73285 -0.08589 107 H 14 S Ryd( 2S) 0.00050 0.48329 108 H 14 px Ryd( 2p) 0.00026 2.63496 109 H 14 py Ryd( 2p) 0.00018 2.37029 110 H 14 pz Ryd( 2p) 0.00005 2.12342 111 H 15 S Val( 1S) 0.71316 -0.06493 112 H 15 S Ryd( 2S) 0.00090 0.50212 113 H 15 px Ryd( 2p) 0.00030 2.62648 114 H 15 py Ryd( 2p) 0.00017 2.40997 115 H 15 pz Ryd( 2p) 0.00006 2.13719 116 N 16 S Cor( 1S) 1.99949 -14.47239 117 N 16 S Val( 2S) 1.26412 -0.81687 118 N 16 S Ryd( 3S) 0.00086 1.53604 119 N 16 S Ryd( 4S) 0.00001 3.89336 120 N 16 px Val( 2p) 1.34254 -0.49419 121 N 16 px Ryd( 3p) 0.00069 0.79656 122 N 16 py Val( 2p) 1.34775 -0.49330 123 N 16 py Ryd( 3p) 0.00079 0.80877 124 N 16 pz Val( 2p) 1.35193 -0.49180 125 N 16 pz Ryd( 3p) 0.00037 0.80506 126 N 16 dxy Ryd( 3d) 0.00112 2.15428 127 N 16 dxz Ryd( 3d) 0.00071 1.72408 128 N 16 dyz Ryd( 3d) 0.00104 2.14379 129 N 16 dx2y2 Ryd( 3d) 0.00062 1.81876 130 N 16 dz2 Ryd( 3d) 0.00101 2.04646 131 O 17 S Cor( 1S) 1.99980 -19.15534 132 O 17 S Val( 2S) 1.67511 -1.06778 133 O 17 S Ryd( 3S) 0.00109 1.35492 134 O 17 S Ryd( 4S) 0.00002 3.51390 135 O 17 px Val( 2p) 1.43568 -0.46812 136 O 17 px Ryd( 3p) 0.00216 1.03837 137 O 17 py Val( 2p) 1.68096 -0.49037 138 O 17 py Ryd( 3p) 0.00091 0.94669 139 O 17 pz Val( 2p) 1.95270 -0.48122 140 O 17 pz Ryd( 3p) 0.00264 0.86437 141 O 17 dxy Ryd( 3d) 0.00127 2.61859 142 O 17 dxz Ryd( 3d) 0.00004 1.84864 143 O 17 dyz Ryd( 3d) 0.00182 1.81195 144 O 17 dx2y2 Ryd( 3d) 0.00150 2.03665 145 O 17 dz2 Ryd( 3d) 0.00084 2.11667 146 H 18 S Val( 1S) 0.46489 -0.00422 147 H 18 S Ryd( 2S) 0.00048 0.44106 148 H 18 px Ryd( 2p) 0.00095 2.73102 149 H 18 py Ryd( 2p) 0.00083 2.41029 150 H 18 pz Ryd( 2p) 0.00095 2.12768 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48796 1.99946 4.47338 0.01512 6.48796 H 2 0.28542 0.00000 0.71316 0.00142 0.71458 H 3 0.26616 0.00000 0.73285 0.00100 0.73384 H 4 0.26370 0.00000 0.73529 0.00101 0.73630 C 5 0.09392 1.99938 3.88274 0.02396 5.90608 H 6 0.23385 0.00000 0.76412 0.00203 0.76615 H 7 0.23385 0.00000 0.76412 0.00203 0.76615 C 8 -0.48860 1.99946 4.47502 0.01411 6.48860 H 9 0.27394 0.00000 0.72507 0.00100 0.72606 H 10 0.26806 0.00000 0.73083 0.00111 0.73194 H 11 0.26806 0.00000 0.73083 0.00111 0.73194 C 12 -0.48796 1.99946 4.47338 0.01512 6.48796 H 13 0.26370 0.00000 0.73529 0.00101 0.73630 H 14 0.26616 0.00000 0.73285 0.00100 0.73384 H 15 0.28542 0.00000 0.71316 0.00142 0.71458 N 16 -0.31306 1.99949 5.30635 0.00722 7.31306 O 17 -0.75653 1.99980 6.74446 0.01228 8.75653 H 18 0.53190 0.00000 0.46489 0.00321 0.46810 ======================================================================= * Total * 1.00000 11.99705 37.89779 0.10516 50.00000 Natural Population -------------------------------------------------------- Core 11.99705 ( 99.9754% of 12) Valence 37.89779 ( 99.7310% of 38) Natural Minimal Basis 49.89484 ( 99.7897% of 50) Natural Rydberg Basis 0.10516 ( 0.2103% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.71) H 3 1S( 0.73) H 4 1S( 0.74) C 5 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 6 1S( 0.76) H 7 1S( 0.76) C 8 [core]2S( 1.11)2p( 3.36)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.74) H 14 1S( 0.73) H 15 1S( 0.71) N 16 [core]2S( 1.26)2p( 4.04) O 17 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 18 1S( 0.46) 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 49.72132 0.27868 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99704 ( 99.975% of 12) Valence Lewis 37.72428 ( 99.274% of 38) ================== ============================ Total Lewis 49.72132 ( 99.443% of 50) ----------------------------------------------------- Valence non-Lewis 0.21800 ( 0.436% of 50) Rydberg non-Lewis 0.06068 ( 0.121% of 50) ================== ============================ Total non-Lewis 0.27868 ( 0.557% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99082) BD ( 1) C 1 - H 2 ( 64.35%) 0.8022* C 1 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6963 -0.0124 0.4929 0.0042 0.0116 -0.0206 -0.0170 -0.0031 -0.0025 -0.0081 0.0109 ( 35.65%) 0.5971* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0136 0.0023 2. (1.99030) BD ( 1) C 1 - H 3 ( 63.30%) 0.7956* C 1 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0028 -0.0004 0.7169 -0.0117 -0.4682 -0.0082 -0.0344 0.0220 -0.0168 -0.0043 0.0028 0.0100 -0.0110 ( 36.70%) 0.6058* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0178 0.0143 -0.0029 3. (1.99105) BD ( 1) C 1 - H 4 ( 63.20%) 0.7950* C 1 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.0042 0.0002 0.5191 -0.0247 0.6835 0.0113 0.0002 0.0004 0.0202 -0.0091 0.0066 ( 36.80%) 0.6066* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 -0.0099 -0.0207 4. (1.98417) BD ( 1) C 1 - N 16 ( 33.36%) 0.5776* C 1 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0186 -0.0008 -0.5158 -0.0206 0.7264 0.0312 0.0008 -0.0008 0.0333 0.0119 -0.0201 ( 66.64%) 0.8163* N 16 s( 25.21%)p 2.96( 74.76%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 -0.0158 -0.0013 0.4974 0.0005 -0.7071 0.0006 0.0004 -0.0004 0.0140 0.0043 -0.0091 5. (1.98965) BD ( 1) C 5 - H 6 ( 62.41%) 0.7900* C 5 s( 28.04%)p 2.56( 71.90%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 0.0040 -0.0182 0.4682 0.0031 0.7064 -0.0220 0.0013 0.0046 0.0193 -0.0061 0.0146 ( 37.59%) 0.6131* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0143 -0.0185 6. (1.98965) BD ( 1) C 5 - H 7 ( 62.41%) 0.7900* C 5 s( 28.04%)p 2.56( 71.90%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 0.0040 -0.0182 0.4678 0.0031 -0.7066 0.0220 0.0013 -0.0046 -0.0193 -0.0061 0.0146 ( 37.59%) 0.6131* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0143 0.0185 7. (1.98121) BD ( 1) C 5 - N 16 ( 33.62%) 0.5798* C 5 s( 20.85%)p 3.79( 78.97%)d 0.01( 0.18%) -0.0002 -0.4563 0.0174 0.0000 -0.7203 -0.0163 0.5202 0.0089 -0.0001 0.0000 0.0357 0.0000 0.0000 -0.0112 0.0201 ( 66.38%) 0.8148* N 16 s( 24.37%)p 3.10( 75.59%)d 0.00( 0.04%) 0.0000 -0.4937 -0.0003 -0.0003 0.7283 -0.0004 -0.4749 -0.0002 0.0001 0.0000 0.0152 0.0000 0.0000 -0.0063 0.0094 8. (1.99651) BD ( 1) C 5 - O 17 ( 34.17%) 0.5846* C 5 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0375 -0.5355 -0.0264 0.0001 0.0000 0.0416 0.0000 0.0000 0.0070 -0.0239 ( 65.83%) 0.8113* O 17 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6147 0.0059 0.5636 0.0030 -0.0001 0.0000 0.0198 0.0000 0.0000 -0.0086 -0.0180 9. (1.99042) BD ( 1) C 8 - H 9 ( 63.69%) 0.7981* C 8 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0027 -0.0004 0.7057 0.0071 -0.4865 0.0249 0.0002 0.0000 -0.0194 0.0000 0.0000 0.0033 -0.0109 ( 36.31%) 0.6026* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0209 0.0095 0.0000 10. (1.99101) BD ( 1) C 8 - H 10 ( 63.44%) 0.7965* C 8 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5134 0.0036 -0.0004 -0.0408 0.0228 0.4835 0.0075 -0.7069 0.0117 -0.0031 0.0041 -0.0173 -0.0051 0.0132 ( 36.56%) 0.6047* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0145 0.0177 11. (1.99101) BD ( 1) C 8 - H 11 ( 63.44%) 0.7965* C 8 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5134 0.0036 -0.0004 -0.0409 0.0228 0.4838 0.0075 0.7067 -0.0117 -0.0031 -0.0041 0.0173 -0.0051 0.0132 ( 36.56%) 0.6047* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0145 -0.0177 12. (1.98421) BD ( 1) C 8 - N 16 ( 33.88%) 0.5820* C 8 s( 20.89%)p 3.78( 78.95%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7037 -0.0274 -0.5413 -0.0253 0.0001 0.0000 0.0335 0.0000 0.0000 0.0090 -0.0205 ( 66.12%) 0.8132* N 16 s( 25.20%)p 2.97( 74.77%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6846 0.0023 0.5282 -0.0020 -0.0001 0.0000 0.0153 0.0000 0.0000 0.0029 -0.0096 13. (1.99105) BD ( 1) C 12 - H 13 ( 63.20%) 0.7950* C 12 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.0042 0.0002 0.5188 -0.0247 -0.6837 -0.0113 0.0002 -0.0004 -0.0202 -0.0091 0.0066 ( 36.80%) 0.6066* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 -0.0099 0.0207 14. (1.99030) BD ( 1) C 12 - H 14 ( 63.30%) 0.7956* C 12 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0028 -0.0004 0.7169 -0.0117 -0.4682 -0.0082 0.0347 -0.0220 -0.0168 0.0043 -0.0028 0.0101 -0.0110 ( 36.70%) 0.6058* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0178 0.0143 0.0029 15. (1.99082) BD ( 1) C 12 - H 15 ( 64.35%) 0.8022* C 12 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6962 -0.0124 0.4930 0.0042 -0.0117 0.0206 -0.0170 0.0031 0.0025 -0.0081 0.0109 ( 35.65%) 0.5971* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0136 -0.0023 16. (1.98417) BD ( 1) C 12 - N 16 ( 33.36%) 0.5776* C 12 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5161 -0.0206 -0.7262 -0.0312 0.0009 0.0008 -0.0333 0.0119 -0.0200 ( 66.64%) 0.8163* N 16 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 -0.0159 -0.0013 0.4977 0.0005 0.7069 -0.0006 0.0004 0.0004 -0.0140 0.0044 -0.0091 17. (1.98021) BD ( 1) O 17 - H 18 ( 76.63%) 0.8754* O 17 s( 21.30%)p 3.69( 78.63%)d 0.00( 0.07%) 0.0002 -0.4612 0.0169 -0.0017 0.7868 0.0310 -0.4075 0.0148 -0.0001 0.0000 0.0216 0.0000 0.0000 0.0074 0.0144 ( 23.37%) 0.4835* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0014 -0.0437 0.0188 0.0000 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99938) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 8 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 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 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 23. (1.99980) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.96293) LP ( 1) O 17 s( 48.33%)p 1.07( 51.60%)d 0.00( 0.07%) 0.0001 0.6951 0.0124 0.0006 0.0355 -0.0101 -0.7174 0.0059 -0.0010 0.0000 0.0028 0.0000 0.0000 0.0251 0.0063 25. (1.95482) LP ( 2) O 17 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0007 0.0000 0.0000 0.0002 0.0000 -0.0007 0.0000 0.9995 -0.0134 0.0000 0.0013 0.0300 0.0000 0.0000 26. (0.00354) RY*( 1) C 1 s( 1.59%)p58.08( 92.39%)d 3.79( 6.02%) 0.0000 -0.0026 0.1259 -0.0073 0.0156 0.8112 -0.0028 -0.4894 -0.0141 -0.1609 0.1616 -0.1238 0.0511 0.0349 0.1222 27. (0.00306) RY*( 2) C 1 s( 0.01%)p99.99( 90.99%)d99.99( 9.00%) 0.0000 0.0002 0.0122 -0.0014 -0.0125 -0.5012 -0.0144 -0.6753 -0.0106 -0.4497 -0.1249 0.0997 0.1138 0.0629 0.2180 28. (0.00166) RY*( 3) C 1 s( 51.69%)p 0.89( 45.78%)d 0.05( 2.54%) 0.0000 -0.0070 0.7189 0.0009 -0.0060 -0.1321 0.0277 -0.2882 -0.0361 0.5960 -0.0811 0.0598 -0.1208 -0.0219 -0.0118 29. (0.00030) RY*( 4) C 1 s( 42.75%)p 1.17( 50.13%)d 0.17( 7.12%) 0.0000 0.0150 0.6291 0.1774 0.0046 -0.0102 -0.0179 0.3868 0.0262 -0.5921 0.0890 -0.0638 -0.1875 -0.0925 0.1246 30. (0.00005) RY*( 5) C 1 s( 1.17%)p 6.51( 7.58%)d78.32( 91.25%) 31. (0.00002) RY*( 6) C 1 s( 14.08%)p 0.13( 1.89%)d 5.97( 84.03%) 32. (0.00001) RY*( 7) C 1 s( 0.09%)p15.43( 1.36%)d99.99( 98.55%) 33. (0.00001) RY*( 8) C 1 s( 2.51%)p 0.75( 1.89%)d38.12( 95.60%) 34. (0.00001) RY*( 9) C 1 s( 1.60%)p 3.74( 5.97%)d57.92( 92.44%) 35. (0.00000) RY*(10) C 1 s( 84.50%)p 0.03( 2.37%)d 0.16( 13.13%) 36. (0.00091) RY*( 1) H 2 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 0.0722 -0.0664 0.0602 37. (0.00007) RY*( 2) H 2 s( 1.25%)p78.88( 98.75%) 38. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 39. (0.00001) RY*( 4) H 2 s( 0.11%)p99.99( 99.89%) 40. (0.00050) RY*( 1) H 3 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0242 -0.0276 0.0156 41. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 43. (0.00000) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 44. (0.00050) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0021 0.0106 0.0378 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.21%)p99.99( 99.79%) 48. (0.00465) RY*( 1) C 5 s( 37.64%)p 1.35( 50.74%)d 0.31( 11.62%) 0.0000 0.0167 0.6112 -0.0509 -0.0086 -0.0682 -0.0513 0.7072 0.0000 -0.0001 0.1859 -0.0001 -0.0001 -0.2855 0.0119 49. (0.00339) RY*( 2) C 5 s( 0.00%)p 1.00( 88.60%)d 0.13( 11.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0004 -0.0309 -0.9408 0.0000 -0.3109 0.1316 -0.0003 0.0000 50. (0.00288) RY*( 3) C 5 s( 8.39%)p 8.15( 68.33%)d 2.78( 23.29%) 0.0000 -0.0206 0.2843 0.0510 0.0255 -0.6584 -0.0172 -0.4989 0.0000 0.0006 -0.0035 0.0000 -0.0004 -0.4771 0.0720 51. (0.00201) RY*( 4) C 5 s( 0.00%)p 1.00( 1.46%)d67.50( 98.54%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0280 -0.1175 0.0002 0.6688 0.7336 -0.0004 -0.0003 52. (0.00090) RY*( 5) C 5 s( 32.64%)p 0.06( 1.85%)d 2.01( 65.51%) 0.0000 0.0073 0.5650 0.0841 -0.0438 -0.0574 -0.0173 -0.1140 0.0000 0.0000 -0.6026 0.0000 0.0001 0.5355 -0.0727 53. (0.00044) RY*( 6) C 5 s( 8.49%)p 7.55( 64.06%)d 3.23( 27.45%) 0.0000 0.0247 0.2900 -0.0136 -0.0381 0.7281 -0.0180 -0.3298 0.0000 0.0001 -0.1660 -0.0001 -0.0001 -0.4621 0.1826 54. (0.00017) RY*( 7) C 5 s( 30.94%)p 0.32( 9.92%)d 1.91( 59.14%) 0.0000 0.0002 0.2986 0.4693 0.0252 0.1555 0.0099 -0.2726 0.0000 0.0000 0.6373 -0.0001 -0.0002 0.2409 -0.3567 55. (0.00002) RY*( 8) C 5 s( 1.61%)p 0.29( 0.47%)d60.98( 97.92%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 10.02%)d 8.98( 89.98%) 57. (0.00000) RY*(10) C 5 s( 80.10%)p 0.07( 5.28%)d 0.18( 14.62%) 58. (0.00149) RY*( 1) H 6 s( 97.99%)p 0.02( 2.01%) -0.0031 0.9899 -0.0843 0.0123 0.1135 59. (0.00007) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) 60. (0.00004) RY*( 3) H 6 s( 1.50%)p65.70( 98.50%) 61. (0.00001) RY*( 4) H 6 s( 0.56%)p99.99( 99.44%) 62. (0.00149) RY*( 1) H 7 s( 97.99%)p 0.02( 2.01%) -0.0031 0.9899 -0.0843 0.0122 -0.1135 63. (0.00007) RY*( 2) H 7 s( 0.01%)p 1.00( 99.99%) 64. (0.00004) RY*( 3) H 7 s( 1.50%)p65.70( 98.50%) 65. (0.00001) RY*( 4) H 7 s( 0.56%)p99.99( 99.44%) 66. (0.00302) RY*( 1) C 8 s( 0.46%)p99.99( 90.11%)d20.67( 9.44%) 0.0000 0.0012 0.0675 0.0012 -0.0188 -0.5402 0.0143 0.7802 0.0000 0.0000 -0.1086 0.0000 0.0000 0.2772 -0.0756 67. (0.00298) RY*( 2) C 8 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0210 0.9467 0.0000 -0.1891 -0.2600 0.0000 0.0001 68. (0.00110) RY*( 3) C 8 s( 63.08%)p 0.55( 34.75%)d 0.03( 2.17%) 0.0000 -0.0062 0.7941 0.0113 -0.0308 0.5107 -0.0275 0.2916 0.0000 0.0000 0.1245 0.0000 0.0000 0.0077 -0.0782 69. (0.00027) RY*( 4) C 8 s( 34.02%)p 1.85( 63.10%)d 0.08( 2.88%) 0.0000 0.0159 0.5508 0.1912 0.0273 -0.6208 0.0224 -0.4943 0.0000 0.0001 0.1250 0.0000 0.0000 0.0712 -0.0899 70. (0.00003) RY*( 5) C 8 s( 0.93%)p 9.53( 8.82%)d97.44( 90.25%) 71. (0.00001) RY*( 6) C 8 s( 0.00%)p 1.00( 3.84%)d25.04( 96.16%) 72. (0.00001) RY*( 7) C 8 s( 0.00%)p 1.00( 6.56%)d14.25( 93.44%) 73. (0.00002) RY*( 8) C 8 s( 3.61%)p 0.23( 0.83%)d26.44( 95.56%) 74. (0.00001) RY*( 9) C 8 s( 2.78%)p 0.07( 0.19%)d34.91( 97.03%) 75. (0.00000) RY*(10) C 8 s( 95.10%)p 0.03( 2.48%)d 0.03( 2.42%) 76. (0.00050) RY*( 1) H 9 s( 99.80%)p 0.00( 0.20%) 0.0004 0.9990 0.0377 -0.0245 0.0000 77. (0.00005) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 78. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.24%)p99.99( 99.76%) 80. (0.00061) RY*( 1) H 10 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0393 0.0139 -0.0321 81. (0.00005) RY*( 2) H 10 s( 0.09%)p99.99( 99.91%) 82. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 83. (0.00000) RY*( 4) H 10 s( 0.22%)p99.99( 99.78%) 84. (0.00061) RY*( 1) H 11 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0393 0.0139 0.0321 85. (0.00005) RY*( 2) H 11 s( 0.09%)p99.99( 99.91%) 86. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 87. (0.00000) RY*( 4) H 11 s( 0.22%)p99.99( 99.78%) 88. (0.00354) RY*( 1) C 12 s( 1.59%)p58.10( 92.39%)d 3.79( 6.02%) 0.0000 -0.0026 0.1259 -0.0073 0.0156 0.8112 -0.0028 -0.4892 0.0141 0.1612 0.1617 0.1238 -0.0510 0.0349 0.1223 89. (0.00306) RY*( 2) C 12 s( 0.02%)p99.99( 90.99%)d99.99( 9.00%) 0.0000 0.0002 0.0122 -0.0014 -0.0125 -0.5011 -0.0144 -0.6752 0.0106 0.4499 -0.1250 -0.0996 -0.1137 0.0630 0.2181 90. (0.00166) RY*( 3) C 12 s( 51.69%)p 0.89( 45.78%)d 0.05( 2.54%) 0.0000 -0.0070 0.7189 0.0009 -0.0060 -0.1320 0.0277 -0.2885 0.0361 -0.5958 -0.0811 -0.0597 0.1208 -0.0219 -0.0119 91. (0.00030) RY*( 4) C 12 s( 42.74%)p 1.17( 50.14%)d 0.17( 7.12%) 0.0000 0.0150 0.6291 0.1774 0.0046 -0.0102 -0.0179 0.3871 -0.0262 0.5920 0.0889 0.0637 0.1875 -0.0925 0.1244 92. (0.00005) RY*( 5) C 12 s( 1.16%)p 6.51( 7.58%)d78.37( 91.25%) 93. (0.00002) RY*( 6) C 12 s( 14.09%)p 0.13( 1.89%)d 5.97( 84.03%) 94. (0.00001) RY*( 7) C 12 s( 0.09%)p15.48( 1.36%)d99.99( 98.55%) 95. (0.00001) RY*( 8) C 12 s( 2.51%)p 0.75( 1.89%)d38.17( 95.60%) 96. (0.00001) RY*( 9) C 12 s( 1.60%)p 3.73( 5.97%)d57.78( 92.43%) 97. (0.00000) RY*(10) C 12 s( 84.49%)p 0.03( 2.37%)d 0.16( 13.14%) 98. (0.00050) RY*( 1) H 13 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0021 0.0106 -0.0378 99. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.21%)p99.99( 99.79%) 102. (0.00050) RY*( 1) H 14 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0242 -0.0276 -0.0155 103. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 105. (0.00000) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 106. (0.00091) RY*( 1) H 15 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 0.0722 -0.0664 -0.0601 107. (0.00007) RY*( 2) H 15 s( 1.25%)p78.93( 98.75%) 108. (0.00005) RY*( 3) H 15 s( 0.02%)p99.99( 99.98%) 109. (0.00001) RY*( 4) H 15 s( 0.11%)p99.99( 99.89%) 110. (0.00123) RY*( 1) N 16 s( 0.28%)p99.99( 88.79%)d39.03( 10.93%) 0.0000 -0.0006 -0.0154 0.0506 0.0033 0.6200 0.0047 0.7096 0.0000 -0.0002 -0.1772 0.0000 0.0000 -0.2598 0.1020 111. (0.00091) RY*( 2) N 16 s( 89.74%)p 0.09( 7.70%)d 0.03( 2.57%) 0.0000 0.0013 0.9473 -0.0081 0.0028 0.2238 -0.0035 -0.1640 0.0000 -0.0001 -0.0826 -0.0001 0.0000 0.0324 -0.1334 112. (0.00073) RY*( 3) N 16 s( 0.00%)p 1.00( 6.34%)d14.77( 93.66%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0012 0.2518 0.0001 0.9645 0.0795 0.0000 0.0002 113. (0.00067) RY*( 4) N 16 s( 0.59%)p 0.43( 0.26%)d99.99( 99.15%) 0.0000 0.0002 0.0745 0.0196 0.0040 0.0488 0.0104 0.0080 0.0000 0.0000 -0.1355 -0.0002 0.0003 0.5515 0.8179 114. (0.00058) RY*( 5) N 16 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 0.0878 0.0000 -0.1046 0.9904 -0.0002 -0.0002 115. (0.00058) RY*( 6) N 16 s( 3.02%)p 0.91( 2.74%)d31.16( 94.24%) 0.0000 0.0012 0.1736 0.0107 -0.0192 -0.0769 0.0071 0.1451 0.0000 0.0000 0.8775 -0.0002 0.0000 -0.2705 0.3149 116. (0.00035) RY*( 7) N 16 s( 0.22%)p76.80( 16.73%)d99.99( 83.06%) 0.0000 0.0004 0.0112 0.0453 -0.0039 -0.0020 -0.0150 0.4087 0.0000 0.0000 0.3145 0.0000 0.0001 0.7300 -0.4459 117. (0.00034) RY*( 8) N 16 s( 0.00%)p 1.00( 92.89%)d 0.08( 7.11%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 -0.0013 0.9638 -0.0002 -0.2425 -0.1111 -0.0001 0.0001 118. (0.00027) RY*( 9) N 16 s( 7.13%)p11.64( 82.94%)d 1.39( 9.93%) 0.0000 0.0033 0.2579 0.0691 0.0076 -0.7462 0.0030 0.5221 0.0000 -0.0003 -0.2719 0.0001 0.0000 -0.1446 0.0666 119. (0.00001) RY*(10) N 16 s( 99.02%)p 0.01( 0.93%)d 0.00( 0.05%) 120. (0.00235) RY*( 1) O 17 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0094 0.9858 0.0000 0.1119 0.1249 0.0000 -0.0001 121. (0.00117) RY*( 2) O 17 s( 21.15%)p 3.38( 71.39%)d 0.35( 7.47%) 0.0000 -0.0064 0.4597 -0.0083 -0.0009 -0.5774 0.0079 0.6168 0.0000 -0.0001 0.1558 0.0000 0.0000 -0.2232 0.0232 122. (0.00014) RY*( 3) O 17 s( 24.47%)p 2.88( 70.44%)d 0.21( 5.09%) 0.0000 -0.0096 0.4888 0.0755 0.0221 -0.4571 0.0040 -0.7035 0.0000 0.0002 -0.1384 0.0001 -0.0001 0.1337 -0.1176 123. (0.00005) RY*( 4) O 17 s( 52.62%)p 0.84( 44.38%)d 0.06( 3.00%) 124. (0.00003) RY*( 5) O 17 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 125. (0.00002) RY*( 6) O 17 s( 1.30%)p 5.24( 6.78%)d70.98( 91.92%) 126. (0.00000) RY*( 7) O 17 s( 0.00%)p 1.00( 2.59%)d37.67( 97.41%) 127. (0.00000) RY*( 8) O 17 s( 98.23%)p 0.00( 0.23%)d 0.02( 1.54%) 128. (0.00000) RY*( 9) O 17 s( 0.82%)p 7.26( 5.99%)d99.99( 93.19%) 129. (0.00001) RY*(10) O 17 s( 1.41%)p 0.71( 1.01%)d69.05( 97.58%) 130. (0.00095) RY*( 1) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 0.0000 1.0000 131. (0.00071) RY*( 2) H 18 s( 4.71%)p20.21( 95.29%) 0.0076 0.2170 0.2390 0.9464 -0.0001 132. (0.00050) RY*( 3) H 18 s( 89.67%)p 0.12( 10.33%) 0.0111 0.9469 -0.2870 -0.1447 -0.0001 133. (0.00001) RY*( 4) H 18 s( 5.84%)p16.12( 94.16%) 134. (0.00591) BD*( 1) C 1 - H 2 ( 35.65%) 0.5971* C 1 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6963 0.0124 -0.4929 -0.0042 -0.0116 0.0206 0.0170 0.0031 0.0025 0.0081 -0.0109 ( 64.35%) -0.8022* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0136 -0.0023 135. (0.00450) BD*( 1) C 1 - H 3 ( 36.70%) 0.6058* C 1 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0028 0.0004 -0.7169 0.0117 0.4682 0.0082 0.0344 -0.0220 0.0168 0.0043 -0.0028 -0.0100 0.0110 ( 63.30%) -0.7956* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0178 -0.0143 0.0029 136. (0.00471) BD*( 1) C 1 - H 4 ( 36.80%) 0.6066* C 1 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.0042 -0.0002 -0.5191 0.0247 -0.6835 -0.0113 -0.0002 -0.0004 -0.0202 0.0091 -0.0066 ( 63.20%) -0.7950* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 0.0099 0.0207 137. (0.01958) BD*( 1) C 1 - N 16 ( 66.64%) 0.8163* C 1 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0186 -0.0008 -0.5158 -0.0206 0.7264 0.0312 0.0008 -0.0008 0.0333 0.0119 -0.0201 ( 33.36%) -0.5776* N 16 s( 25.21%)p 2.96( 74.76%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 -0.0158 -0.0013 0.4974 0.0005 -0.7071 0.0006 0.0004 -0.0004 0.0140 0.0043 -0.0091 138. (0.02676) BD*( 1) C 5 - H 6 ( 37.59%) 0.6131* C 5 s( 28.04%)p 2.56( 71.90%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 -0.0040 0.0182 -0.4682 -0.0031 -0.7064 0.0220 -0.0013 -0.0046 -0.0193 0.0061 -0.0146 ( 62.41%) -0.7900* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0143 0.0185 139. (0.02677) BD*( 1) C 5 - H 7 ( 37.59%) 0.6131* C 5 s( 28.04%)p 2.56( 71.90%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 -0.0040 0.0182 -0.4678 -0.0031 0.7066 -0.0220 -0.0013 0.0046 0.0193 0.0061 -0.0146 ( 62.41%) -0.7900* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0143 -0.0185 140. (0.05295) BD*( 1) C 5 - N 16 ( 66.38%) 0.8148* C 5 s( 20.85%)p 3.79( 78.97%)d 0.01( 0.18%) -0.0002 -0.4563 0.0174 0.0000 -0.7203 -0.0163 0.5202 0.0089 -0.0001 0.0000 0.0357 0.0000 0.0000 -0.0112 0.0201 ( 33.62%) -0.5798* N 16 s( 24.37%)p 3.10( 75.59%)d 0.00( 0.04%) 0.0000 -0.4937 -0.0003 -0.0003 0.7283 -0.0004 -0.4749 -0.0002 0.0001 0.0000 0.0152 0.0000 0.0000 -0.0063 0.0094 141. (0.00770) BD*( 1) C 5 - O 17 ( 65.83%) 0.8113* C 5 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0375 -0.5355 -0.0264 0.0001 0.0000 0.0416 0.0000 0.0000 0.0070 -0.0239 ( 34.17%) -0.5846* O 17 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6147 0.0059 0.5636 0.0030 -0.0001 0.0000 0.0198 0.0000 0.0000 -0.0086 -0.0180 142. (0.00436) BD*( 1) C 8 - H 9 ( 36.31%) 0.6026* C 8 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0027 0.0004 -0.7057 -0.0071 0.4865 -0.0249 -0.0002 0.0000 0.0194 0.0000 0.0000 -0.0033 0.0109 ( 63.69%) -0.7981* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0209 -0.0095 0.0000 143. (0.00510) BD*( 1) C 8 - H 10 ( 36.56%) 0.6047* C 8 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5134 -0.0036 0.0004 0.0408 -0.0228 -0.4835 -0.0075 0.7069 -0.0117 0.0031 -0.0041 0.0173 0.0051 -0.0132 ( 63.44%) -0.7965* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0145 -0.0177 144. (0.00510) BD*( 1) C 8 - H 11 ( 36.56%) 0.6047* C 8 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5134 -0.0036 0.0004 0.0409 -0.0228 -0.4838 -0.0075 -0.7067 0.0117 0.0031 0.0041 -0.0173 0.0051 -0.0132 ( 63.44%) -0.7965* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0145 0.0177 145. (0.01577) BD*( 1) C 8 - N 16 ( 66.12%) 0.8132* C 8 s( 20.89%)p 3.78( 78.95%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7037 -0.0274 -0.5413 -0.0253 0.0001 0.0000 0.0335 0.0000 0.0000 0.0090 -0.0205 ( 33.88%) -0.5820* N 16 s( 25.20%)p 2.97( 74.77%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6846 0.0023 0.5282 -0.0020 -0.0001 0.0000 0.0153 0.0000 0.0000 0.0029 -0.0096 146. (0.00471) BD*( 1) C 12 - H 13 ( 36.80%) 0.6066* C 12 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.0042 -0.0002 -0.5188 0.0247 0.6837 0.0113 -0.0002 0.0004 0.0202 0.0091 -0.0066 ( 63.20%) -0.7950* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 0.0099 -0.0207 147. (0.00450) BD*( 1) C 12 - H 14 ( 36.70%) 0.6058* C 12 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0028 0.0004 -0.7169 0.0117 0.4682 0.0082 -0.0347 0.0220 0.0168 -0.0043 0.0028 -0.0101 0.0110 ( 63.30%) -0.7956* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0178 -0.0143 -0.0029 148. (0.00591) BD*( 1) C 12 - H 15 ( 35.65%) 0.5971* C 12 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6962 0.0124 -0.4930 -0.0042 0.0117 -0.0206 0.0170 -0.0031 -0.0025 0.0081 -0.0109 ( 64.35%) -0.8022* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0136 0.0023 149. (0.01958) BD*( 1) C 12 - N 16 ( 66.64%) 0.8163* C 12 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5161 -0.0206 -0.7262 -0.0312 0.0009 0.0008 -0.0333 0.0119 -0.0200 ( 33.36%) -0.5776* N 16 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 -0.0159 -0.0013 0.4977 0.0005 0.7069 -0.0006 0.0004 0.0004 -0.0140 0.0044 -0.0091 150. (0.00406) BD*( 1) O 17 - H 18 ( 23.37%) 0.4835* O 17 s( 21.30%)p 3.69( 78.63%)d 0.00( 0.07%) -0.0002 0.4612 -0.0169 0.0017 -0.7868 -0.0310 0.4075 -0.0148 0.0001 0.0000 -0.0216 0.0000 0.0000 -0.0074 -0.0144 ( 76.63%) -0.8754* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0014 0.0437 -0.0188 0.0000 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 ======================================================================================== 5. BD ( 1) C 5 - H 6 35.1 85.7 34.6 91.7 3.5 -- -- -- 6. BD ( 1) C 5 - H 7 144.9 85.7 145.5 91.7 3.5 -- -- -- 7. BD ( 1) C 5 - N 16 90.0 326.3 90.0 324.3 2.0 -- -- -- 8. BD ( 1) C 5 - O 17 90.0 220.2 90.0 217.7 2.5 90.0 42.4 2.2 17. BD ( 1) O 17 - H 18 90.0 150.7 90.0 154.3 3.7 -- -- -- 24. LP ( 1) O 17 -- -- 90.1 272.0 -- -- -- -- 25. LP ( 2) O 17 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /145. BD*( 1) C 8 - N 16 2.67 0.77 0.040 2. BD ( 1) C 1 - H 3 /140. BD*( 1) C 5 - N 16 2.76 0.75 0.041 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 12 - N 16 2.59 0.77 0.040 4. BD ( 1) C 1 - N 16 / 49. RY*( 2) C 5 1.04 1.68 0.037 4. BD ( 1) C 1 - N 16 / 67. RY*( 2) C 8 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 89. RY*( 2) C 12 0.86 1.58 0.033 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 0.91 1.16 0.029 4. BD ( 1) C 1 - N 16 /140. BD*( 1) C 5 - N 16 0.55 0.95 0.021 4. BD ( 1) C 1 - N 16 /143. BD*( 1) C 8 - H 10 1.13 1.18 0.033 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 8 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 12 - H 13 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /120. RY*( 1) O 17 0.94 1.58 0.034 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 12 - N 16 2.78 0.79 0.042 6. BD ( 1) C 5 - H 7 /120. RY*( 1) O 17 0.94 1.58 0.034 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.78 0.79 0.042 7. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.23 1.55 0.039 7. BD ( 1) C 5 - N 16 / 66. RY*( 1) C 8 1.34 1.59 0.041 7. BD ( 1) C 5 - N 16 / 88. RY*( 1) C 12 1.23 1.55 0.039 7. BD ( 1) C 5 - N 16 /121. RY*( 2) O 17 0.51 2.03 0.029 7. BD ( 1) C 5 - N 16 /135. BD*( 1) C 1 - H 3 1.01 1.19 0.031 7. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.62 0.97 0.022 7. BD ( 1) C 5 - N 16 /142. BD*( 1) C 8 - H 9 1.08 1.18 0.032 7. BD ( 1) C 5 - N 16 /145. BD*( 1) C 8 - N 16 0.57 0.97 0.021 7. BD ( 1) C 5 - N 16 /147. BD*( 1) C 12 - H 14 1.01 1.19 0.031 7. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.62 0.97 0.022 7. BD ( 1) C 5 - N 16 /150. BD*( 1) O 17 - H 18 1.66 1.20 0.040 8. BD ( 1) C 5 - O 17 /145. BD*( 1) C 8 - N 16 1.34 1.11 0.035 9. BD ( 1) C 8 - H 9 /140. BD*( 1) C 5 - N 16 2.56 0.76 0.040 10. BD ( 1) C 8 - H 10 /137. BD*( 1) C 1 - N 16 2.62 0.78 0.040 11. BD ( 1) C 8 - H 11 /149. BD*( 1) C 12 - N 16 2.62 0.78 0.040 12. BD ( 1) C 8 - N 16 / 27. RY*( 2) C 1 1.03 1.59 0.036 12. BD ( 1) C 8 - N 16 / 50. RY*( 3) C 5 0.95 1.81 0.037 12. BD ( 1) C 8 - N 16 / 89. RY*( 2) C 12 1.03 1.59 0.036 12. BD ( 1) C 8 - N 16 /134. BD*( 1) C 1 - H 2 1.01 1.21 0.031 12. BD ( 1) C 8 - N 16 /137. BD*( 1) C 1 - N 16 0.69 0.97 0.023 12. BD ( 1) C 8 - N 16 /140. BD*( 1) C 5 - N 16 0.53 0.95 0.020 12. BD ( 1) C 8 - N 16 /141. BD*( 1) C 5 - O 17 1.65 1.04 0.037 12. BD ( 1) C 8 - N 16 /148. BD*( 1) C 12 - H 15 1.01 1.21 0.031 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 12 - N 16 0.69 0.97 0.023 13. BD ( 1) C 12 - H 13 /137. BD*( 1) C 1 - N 16 2.59 0.77 0.040 14. BD ( 1) C 12 - H 14 /140. BD*( 1) C 5 - N 16 2.76 0.75 0.041 15. BD ( 1) C 12 - H 15 /145. BD*( 1) C 8 - N 16 2.67 0.77 0.040 16. BD ( 1) C 12 - N 16 / 27. RY*( 2) C 1 0.86 1.58 0.033 16. BD ( 1) C 12 - N 16 / 49. RY*( 2) C 5 1.04 1.68 0.038 16. BD ( 1) C 12 - N 16 / 67. RY*( 2) C 8 0.95 1.60 0.035 16. BD ( 1) C 12 - N 16 /136. BD*( 1) C 1 - H 4 1.06 1.18 0.032 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.66 0.97 0.023 16. BD ( 1) C 12 - N 16 /138. BD*( 1) C 5 - H 6 0.91 1.16 0.029 16. BD ( 1) C 12 - N 16 /140. BD*( 1) C 5 - N 16 0.55 0.95 0.021 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 8 - H 11 1.13 1.18 0.033 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 8 - N 16 0.68 0.97 0.023 17. BD ( 1) O 17 - H 18 / 50. RY*( 3) C 5 0.96 1.79 0.037 17. BD ( 1) O 17 - H 18 /140. BD*( 1) C 5 - N 16 4.26 0.94 0.057 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.63 10.81 0.073 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.52 10.76 0.067 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.51 10.76 0.066 18. CR ( 1) C 1 /117. RY*( 8) N 16 0.53 11.12 0.069 19. CR ( 1) C 5 /118. RY*( 9) N 16 0.62 11.31 0.075 19. CR ( 1) C 5 /141. BD*( 1) C 5 - O 17 0.59 10.49 0.070 20. CR ( 1) C 8 / 76. RY*( 1) H 9 0.54 10.76 0.068 20. CR ( 1) C 8 / 80. RY*( 1) H 10 0.53 10.77 0.068 20. CR ( 1) C 8 / 84. RY*( 1) H 11 0.53 10.77 0.068 20. CR ( 1) C 8 /110. RY*( 1) N 16 0.66 11.34 0.077 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.51 10.76 0.066 21. CR ( 1) C 12 /102. RY*( 1) H 14 0.52 10.76 0.067 21. CR ( 1) C 12 /106. RY*( 1) H 15 0.63 10.81 0.073 21. CR ( 1) C 12 /117. RY*( 8) N 16 0.53 11.12 0.069 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.81 15.34 0.100 22. CR ( 1) N 16 / 48. RY*( 1) C 5 0.59 15.36 0.085 22. CR ( 1) N 16 / 68. RY*( 3) C 8 0.74 15.42 0.095 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.81 15.34 0.100 23. CR ( 1) O 17 / 48. RY*( 1) C 5 0.99 20.04 0.126 23. CR ( 1) O 17 / 50. RY*( 3) C 5 0.90 20.05 0.120 23. CR ( 1) O 17 / 53. RY*( 6) C 5 0.59 20.03 0.097 24. LP ( 1) O 17 / 48. RY*( 1) C 5 2.14 1.66 0.054 24. LP ( 1) O 17 / 53. RY*( 6) C 5 0.71 1.66 0.031 24. LP ( 1) O 17 /131. RY*( 2) H 18 1.04 3.00 0.050 24. LP ( 1) O 17 /138. BD*( 1) C 5 - H 6 1.22 1.04 0.032 24. LP ( 1) O 17 /139. BD*( 1) C 5 - H 7 1.21 1.04 0.032 24. LP ( 1) O 17 /140. BD*( 1) C 5 - N 16 3.72 0.82 0.050 25. LP ( 2) O 17 / 51. RY*( 4) C 5 1.42 2.64 0.055 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.73 2.61 0.061 25. LP ( 2) O 17 /138. BD*( 1) C 5 - H 6 7.18 0.75 0.066 25. LP ( 2) O 17 /139. BD*( 1) C 5 - H 7 7.20 0.75 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99082 -0.69885 145(v) 2. BD ( 1) C 1 - H 3 1.99030 -0.70301 140(v) 3. BD ( 1) C 1 - H 4 1.99105 -0.70267 149(v) 4. BD ( 1) C 1 - N 16 1.98417 -0.89827 143(v),146(v),49(v),67(v) 139(v),89(v),145(g),149(g) 140(g) 5. BD ( 1) C 5 - H 6 1.98965 -0.72290 149(v),120(v) 6. BD ( 1) C 5 - H 7 1.98965 -0.72290 137(v),120(v) 7. BD ( 1) C 5 - N 16 1.98121 -0.90141 150(v),66(v),26(v),88(v) 142(v),135(v),147(v),137(g) 149(g),145(g),121(v) 8. BD ( 1) C 5 - O 17 1.99651 -1.04278 145(v) 9. BD ( 1) C 8 - H 9 1.99042 -0.70907 140(v) 10. BD ( 1) C 8 - H 10 1.99101 -0.71051 137(v) 11. BD ( 1) C 8 - H 11 1.99101 -0.71051 149(v) 12. BD ( 1) C 8 - N 16 1.98421 -0.90675 141(v),27(v),89(v),134(v) 148(v),50(v),137(g),149(g) 140(g) 13. BD ( 1) C 12 - H 13 1.99105 -0.70267 137(v) 14. BD ( 1) C 12 - H 14 1.99030 -0.70301 140(v) 15. BD ( 1) C 12 - H 15 1.99082 -0.69885 145(v) 16. BD ( 1) C 12 - N 16 1.98417 -0.89827 144(v),136(v),49(v),67(v) 138(v),27(v),145(g),137(g) 140(g) 17. BD ( 1) O 17 - H 18 1.98021 -0.89210 140(v),50(v) 18. CR ( 1) C 1 1.99946 -10.28082 36(v),117(v),40(v),44(v) 19. CR ( 1) C 5 1.99938 -10.35784 118(v),141(g) 20. CR ( 1) C 8 1.99946 -10.28966 110(v),76(v),80(v),84(v) 21. CR ( 1) C 12 1.99946 -10.28082 106(v),117(v),102(v),98(v) 22. CR ( 1) N 16 1.99949 -14.47251 28(v),90(v),68(v),48(v) 23. CR ( 1) O 17 1.99980 -19.15539 48(v),50(v),53(v) 24. LP ( 1) O 17 1.96293 -0.77618 140(v),48(v),138(v),139(v) 131(v),53(v) 25. LP ( 2) O 17 1.95482 -0.48238 139(v),138(v),130(v),51(v) 26. RY*( 1) C 1 0.00354 0.64768 27. RY*( 2) C 1 0.00306 0.68406 28. RY*( 3) C 1 0.00166 0.87101 29. RY*( 4) C 1 0.00030 0.94612 30. RY*( 5) C 1 0.00005 2.02642 31. RY*( 6) C 1 0.00002 2.35040 32. RY*( 7) C 1 0.00001 1.98365 33. RY*( 8) C 1 0.00001 1.96021 34. RY*( 9) C 1 0.00001 2.15369 35. RY*( 10) C 1 0.00000 3.66824 36. RY*( 1) H 2 0.00091 0.52728 37. RY*( 2) H 2 0.00007 2.20914 38. RY*( 3) H 2 0.00005 2.18707 39. RY*( 4) H 2 0.00001 2.74668 40. RY*( 1) H 3 0.00050 0.47912 41. RY*( 2) H 3 0.00005 2.18092 42. RY*( 3) H 3 0.00005 2.16235 43. RY*( 4) H 3 0.00000 2.78458 44. RY*( 1) H 4 0.00050 0.48095 45. RY*( 2) H 4 0.00006 2.17945 46. RY*( 3) H 4 0.00005 2.16549 47. RY*( 4) H 4 0.00000 2.78214 48. RY*( 1) C 5 0.00465 0.88744 49. RY*( 2) C 5 0.00339 0.78101 50. RY*( 3) C 5 0.00288 0.89912 51. RY*( 4) C 5 0.00201 2.15933 52. RY*( 5) C 5 0.00090 1.76877 53. RY*( 6) C 5 0.00044 0.87925 54. RY*( 7) C 5 0.00017 2.30217 55. RY*( 8) C 5 0.00002 1.99040 56. RY*( 9) C 5 0.00001 1.85433 57. RY*( 10) C 5 0.00000 3.52881 58. RY*( 1) H 6 0.00149 0.48432 59. RY*( 2) H 6 0.00007 2.16140 60. RY*( 3) H 6 0.00004 2.21261 61. RY*( 4) H 6 0.00001 2.79658 62. RY*( 1) H 7 0.00149 0.48433 63. RY*( 2) H 7 0.00007 2.16142 64. RY*( 3) H 7 0.00004 2.21261 65. RY*( 4) H 7 0.00001 2.79659 66. RY*( 1) C 8 0.00302 0.68850 67. RY*( 2) C 8 0.00298 0.70363 68. RY*( 3) C 8 0.00110 0.94844 69. RY*( 4) C 8 0.00027 0.81958 70. RY*( 5) C 8 0.00003 1.91109 71. RY*( 6) C 8 0.00001 1.83379 72. RY*( 7) C 8 0.00001 2.18381 73. RY*( 8) C 8 0.00002 2.13164 74. RY*( 9) C 8 0.00001 2.14011 75. RY*( 10) C 8 0.00000 3.85975 76. RY*( 1) H 9 0.00050 0.47092 77. RY*( 2) H 9 0.00005 2.16952 78. RY*( 3) H 9 0.00006 2.17362 79. RY*( 4) H 9 0.00000 2.77668 80. RY*( 1) H 10 0.00061 0.47655 81. RY*( 2) H 10 0.00005 2.17078 82. RY*( 3) H 10 0.00005 2.16920 83. RY*( 4) H 10 0.00000 2.76630 84. RY*( 1) H 11 0.00061 0.47655 85. RY*( 2) H 11 0.00005 2.17078 86. RY*( 3) H 11 0.00005 2.16920 87. RY*( 4) H 11 0.00000 2.76630 88. RY*( 1) C 12 0.00354 0.64769 89. RY*( 2) C 12 0.00306 0.68406 90. RY*( 3) C 12 0.00166 0.87101 91. RY*( 4) C 12 0.00030 0.94605 92. RY*( 5) C 12 0.00005 2.02643 93. RY*( 6) C 12 0.00002 2.35047 94. RY*( 7) C 12 0.00001 1.98374 95. RY*( 8) C 12 0.00001 1.96008 96. RY*( 9) C 12 0.00001 2.15371 97. RY*( 10) C 12 0.00000 3.66821 98. RY*( 1) H 13 0.00050 0.48096 99. RY*( 2) H 13 0.00006 2.17945 100. RY*( 3) H 13 0.00005 2.16550 101. RY*( 4) H 13 0.00000 2.78214 102. RY*( 1) H 14 0.00050 0.47912 103. RY*( 2) H 14 0.00005 2.18092 104. RY*( 3) H 14 0.00005 2.16235 105. RY*( 4) H 14 0.00000 2.78458 106. RY*( 1) H 15 0.00091 0.52725 107. RY*( 2) H 15 0.00007 2.20913 108. RY*( 3) H 15 0.00005 2.18706 109. RY*( 4) H 15 0.00001 2.74671 110. RY*( 1) N 16 0.00123 1.05313 111. RY*( 2) N 16 0.00091 1.49908 112. RY*( 3) N 16 0.00073 1.67535 113. RY*( 4) N 16 0.00067 1.81686 114. RY*( 5) N 16 0.00058 2.15291 115. RY*( 6) N 16 0.00058 2.12376 116. RY*( 7) N 16 0.00035 1.75066 117. RY*( 8) N 16 0.00034 0.84254 118. RY*( 9) N 16 0.00027 0.94882 119. RY*( 10) N 16 0.00001 3.85688 120. RY*( 1) O 17 0.00235 0.86029 121. RY*( 2) O 17 0.00117 1.12456 122. RY*( 3) O 17 0.00014 1.25992 123. RY*( 4) O 17 0.00005 1.23498 124. RY*( 5) O 17 0.00003 1.77826 125. RY*( 6) O 17 0.00002 1.96468 126. RY*( 7) O 17 0.00000 1.88757 127. RY*( 8) O 17 0.00000 3.48078 128. RY*( 9) O 17 0.00000 2.53661 129. RY*( 10) O 17 0.00001 2.01973 130. RY*( 1) H 18 0.00095 2.12768 131. RY*( 2) H 18 0.00071 2.22326 132. RY*( 3) H 18 0.00050 0.68920 133. RY*( 4) H 18 0.00001 2.64977 134. BD*( 1) C 1 - H 2 0.00591 0.30195 135. BD*( 1) C 1 - H 3 0.00450 0.28537 136. BD*( 1) C 1 - H 4 0.00471 0.28289 137. BD*( 1) C 1 - N 16 0.01958 0.06681 138. BD*( 1) C 5 - H 6 0.02676 0.26515 139. BD*( 1) C 5 - H 7 0.02677 0.26515 140. BD*( 1) C 5 - N 16 0.05295 0.04699 141. BD*( 1) C 5 - O 17 0.00770 0.13408 142. BD*( 1) C 8 - H 9 0.00436 0.28118 143. BD*( 1) C 8 - H 10 0.00510 0.27753 144. BD*( 1) C 8 - H 11 0.00510 0.27753 145. BD*( 1) C 8 - N 16 0.01577 0.06819 146. BD*( 1) C 12 - H 13 0.00471 0.28289 147. BD*( 1) C 12 - H 14 0.00450 0.28537 148. BD*( 1) C 12 - H 15 0.00591 0.30195 149. BD*( 1) C 12 - N 16 0.01958 0.06681 150. BD*( 1) O 17 - H 18 0.00406 0.29634 ------------------------------- Total Lewis 49.72132 ( 99.4426%) Valence non-Lewis 0.21800 ( 0.4360%) Rydberg non-Lewis 0.06068 ( 0.1214%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\28- Feb-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(C H3)3(CH2OH]+ Optimisation\\1,1\C,0,0.41481874,-0.87375704,1.23553992\H ,0,-0.47083798,-1.50517875,1.23518873\H,0,1.3216155,-1.47757186,1.2084 101\H,0,0.4190587,-0.23079168,2.11628156\C,0,-0.87963462,0.84160316,-0 .0002356\H,0,-0.8325255,1.47120841,0.89758117\H,0,-0.83249161,1.470748 82,-0.89837399\C,0,1.57488447,0.92215148,-0.00012549\H,0,2.48293531,0. 31954698,0.00006575\H,0,1.54468318,1.54501474,-0.89474953\H,0,1.544569 22,1.54540886,0.89422063\C,0,0.41494733,-0.87426303,-1.23517618\H,0,0. 41921576,-0.23165721,-2.11618004\H,0,1.32177392,-1.4780193,-1.20773439 \H,0,-0.47067635,-1.50573008,-1.23463312\N,0,0.38549177,-0.00208827,0. 00000321\O,0,-1.93916693,-0.05299439,-0.00002432\H,0,-2.78252264,0.421 18654,0.00007928\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3932001\R MSD=3.447e-09\Dipole=0.3217607,0.5316004,0.0000238\Quadrupole=3.190831 ,-1.2354959,-1.9553351,-2.3840405,-0.0003796,-0.0000111\PG=C01 [X(C4H1 2N1O1)]\\@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 1 minutes 22.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 13:46:05 2013.