Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73516/Gau-28298.inp -scrdir=/home/scan-user-1/run/73516/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28299. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930805.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 -0.40122 1.50749 0.1401 H 0.45607 1.9093 -0.39795 H -1.32394 1.90209 -0.28549 H -0.34493 1.76551 1.19893 C 0.90493 -0.57479 0.60299 H 0.87325 -0.33965 1.67105 H 0.82869 -1.65407 0.44952 C -1.571 -0.58123 0.73374 H -2.49297 -0.2044 0.29051 H -1.5377 -1.66779 0.64412 H -1.52061 -0.29003 1.78374 C -0.46469 -0.35997 -1.46381 H -0.52696 -1.4454 -1.54885 H -1.35006 0.10025 -1.90253 H 0.4393 0.00166 -1.95098 N -0.40031 0.00986 -0.00211 O 2.00461 -0.08604 -0.05935 H 2.45703 0.5928 0.45944 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401219 1.507486 0.140097 2 1 0 0.456071 1.909297 -0.397953 3 1 0 -1.323944 1.902088 -0.285494 4 1 0 -0.344935 1.765509 1.198929 5 6 0 0.904930 -0.574785 0.602994 6 1 0 0.873248 -0.339648 1.671048 7 1 0 0.828693 -1.654071 0.449517 8 6 0 -1.571004 -0.581228 0.733742 9 1 0 -2.492965 -0.204396 0.290508 10 1 0 -1.537697 -1.667785 0.644118 11 1 0 -1.520605 -0.290029 1.783741 12 6 0 -0.464691 -0.359974 -1.463811 13 1 0 -0.526962 -1.445399 -1.548855 14 1 0 -1.350063 0.100246 -1.902529 15 1 0 0.439299 0.001662 -1.950983 16 7 0 -0.400306 0.009863 -0.002112 17 8 0 2.004610 -0.086039 -0.059354 18 1 0 2.457028 0.592803 0.459440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088988 0.000000 3 H 1.090074 1.783579 0.000000 4 H 1.091270 1.792295 1.783431 0.000000 5 C 2.501230 2.715517 3.448506 2.719242 0.000000 6 H 2.716613 3.084244 3.698796 2.477610 1.094090 7 H 3.406445 3.681663 4.221416 3.692227 1.092805 8 C 2.466483 3.404774 2.695689 2.688274 2.479392 9 H 2.707133 3.693033 2.477028 3.052833 3.432277 10 H 3.409981 4.225700 3.695114 3.676684 2.676334 11 H 2.680607 3.674789 3.020892 2.439148 2.712650 12 C 2.462510 2.670851 2.691407 3.409135 2.488712 13 H 3.404100 3.680341 3.665642 4.230056 2.727404 14 H 2.655739 2.966233 2.421182 3.660933 3.437776 15 H 2.710459 2.459929 3.081314 3.694337 2.659305 16 N 1.504360 2.120831 2.124601 2.127877 1.552935 17 O 2.892596 2.548330 3.883691 3.245283 1.373636 18 H 3.017979 2.544034 4.070000 3.126192 1.947532 6 7 8 9 10 6 H 0.000000 7 H 1.794946 0.000000 8 C 2.628930 2.643922 0.000000 9 H 3.640821 3.627707 1.090170 0.000000 10 H 2.937889 2.374418 1.090756 1.782999 0.000000 11 H 2.397018 3.026543 1.090795 1.783974 1.788084 12 C 3.408495 2.647330 2.470248 2.686212 2.702791 13 H 3.681175 2.423806 2.654631 2.964542 2.424906 14 H 4.231675 3.654686 2.731876 2.491675 3.105890 15 H 3.663866 2.942020 3.404237 3.696609 3.664713 16 N 2.131563 2.117329 1.503797 2.123854 2.127387 17 O 2.082928 2.024958 3.695839 4.512714 3.942681 18 H 2.201322 2.774890 4.204597 5.016622 4.593713 11 12 13 14 15 11 H 0.000000 12 C 3.415617 0.000000 13 H 3.664478 1.090531 0.000000 14 H 3.710793 1.090027 1.786504 0.000000 15 H 4.227821 1.088721 1.785876 1.792731 0.000000 16 N 2.129384 1.509135 2.127496 2.126451 2.122051 17 O 3.983183 2.853942 3.236561 3.832209 2.456857 18 H 4.284242 3.625344 4.134212 4.507267 3.198565 16 17 18 16 N 0.000000 17 O 2.407507 0.000000 18 H 2.952491 0.966776 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 0.401219 1.507486 -0.140097 2 1 0 -0.456071 1.909297 0.397953 3 1 0 1.323944 1.902088 0.285494 4 1 0 0.344935 1.765509 -1.198929 5 6 0 -0.904930 -0.574785 -0.602994 6 1 0 -0.873248 -0.339648 -1.671048 7 1 0 -0.828693 -1.654071 -0.449517 8 6 0 1.571004 -0.581228 -0.733742 9 1 0 2.492965 -0.204396 -0.290508 10 1 0 1.537697 -1.667785 -0.644118 11 1 0 1.520605 -0.290029 -1.783741 12 6 0 0.464691 -0.359974 1.463811 13 1 0 0.526962 -1.445399 1.548855 14 1 0 1.350063 0.100246 1.902529 15 1 0 -0.439299 0.001662 1.950983 16 7 0 0.400306 0.009863 0.002112 17 8 0 -2.004610 -0.086039 0.059354 18 1 0 -2.457028 0.592803 -0.459440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525432 2.6804626 2.6735710 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 284.9030833291 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=66092392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394714345 A.U. after 12 cycles Convg = 0.6014D-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 -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40417 -1.24405 -1.17540 -0.92492 -0.91949 Alpha occ. eigenvalues -- -0.90386 -0.80329 -0.73459 -0.70801 -0.69723 Alpha occ. eigenvalues -- -0.66944 -0.63565 -0.60343 -0.59482 -0.58363 Alpha occ. eigenvalues -- -0.57759 -0.57476 -0.57240 -0.52932 -0.48763 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06801 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05043 -0.02873 -0.02501 -0.01878 -0.01203 Alpha virt. eigenvalues -- 0.00026 0.00602 0.01059 0.02301 0.03740 Alpha virt. eigenvalues -- 0.04675 0.07486 0.29050 0.29680 0.30071 Alpha virt. eigenvalues -- 0.31336 0.33230 0.37271 0.42205 0.43048 Alpha virt. eigenvalues -- 0.46487 0.53801 0.54799 0.56260 0.58428 Alpha virt. eigenvalues -- 0.59623 0.62392 0.64452 0.66461 0.66786 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70824 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74011 0.74219 0.75658 0.77510 0.78096 Alpha virt. eigenvalues -- 0.83386 0.89924 0.99100 1.03814 1.06059 Alpha virt. eigenvalues -- 1.19281 1.26008 1.26804 1.27811 1.30654 Alpha virt. eigenvalues -- 1.31471 1.42934 1.43200 1.55159 1.60230 Alpha virt. eigenvalues -- 1.60796 1.62957 1.63718 1.64987 1.65631 Alpha virt. eigenvalues -- 1.68965 1.69920 1.72335 1.82406 1.82531 Alpha virt. eigenvalues -- 1.83678 1.85792 1.86331 1.87877 1.89290 Alpha virt. eigenvalues -- 1.90831 1.91280 1.91711 1.93144 1.93508 Alpha virt. eigenvalues -- 2.05326 2.11106 2.11947 2.14352 2.20434 Alpha virt. eigenvalues -- 2.22427 2.23108 2.27107 2.39903 2.40665 Alpha virt. eigenvalues -- 2.41750 2.44849 2.45109 2.46136 2.47686 Alpha virt. eigenvalues -- 2.48934 2.50535 2.53003 2.63698 2.66913 Alpha virt. eigenvalues -- 2.68457 2.70211 2.73445 2.74430 2.74804 Alpha virt. eigenvalues -- 2.76837 2.81856 2.97621 3.03961 3.04956 Alpha virt. eigenvalues -- 3.06837 3.21016 3.22192 3.22352 3.23888 Alpha virt. eigenvalues -- 3.25588 3.28285 3.31121 3.33354 3.79778 Alpha virt. eigenvalues -- 3.98787 4.31198 4.33469 4.34007 4.34745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41094 1 1 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 2 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 3 2PX -0.00003 0.00000 0.00014 -0.00010 0.00000 4 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 5 2PZ 0.00001 0.00002 0.00007 0.00007 0.00004 6 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 7 3PX 0.00001 0.00005 -0.00122 0.00103 0.00002 8 3PY -0.00003 0.00009 -0.00083 -0.00076 0.00125 9 3PZ 0.00004 0.00000 -0.00055 -0.00071 -0.00013 10 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 11 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 12 4ZZ 0.00003 0.00002 -0.00017 -0.00012 -0.00881 13 4XY 0.00002 -0.00001 0.00008 -0.00009 0.00000 14 4XZ 0.00000 0.00000 0.00002 -0.00003 0.00000 15 4YZ 0.00000 -0.00003 0.00002 0.00005 0.00001 16 2 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 17 2S -0.00010 -0.00001 -0.00040 0.00061 0.00253 18 3PX -0.00001 -0.00001 0.00006 0.00002 -0.00014 19 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 20 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 21 3 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 22 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 23 3PX 0.00001 0.00001 -0.00003 -0.00006 0.00015 24 3PY 0.00000 0.00005 -0.00001 0.00004 0.00000 25 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 26 4 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 27 2S 0.00006 -0.00004 -0.00045 -0.00049 0.00247 28 3PX -0.00001 0.00000 0.00008 -0.00007 -0.00001 29 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 30 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 31 5 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 32 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 33 2PX -0.00029 0.00017 0.00012 -0.00006 -0.00004 34 2PY 0.00006 0.00009 0.00066 0.00002 -0.00014 35 2PZ 0.00021 0.00010 0.00068 0.00003 0.00004 36 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 37 3PX 0.00092 -0.00007 -0.00156 0.00163 0.00001 38 3PY -0.00003 0.00006 -0.00068 -0.00058 0.00165 39 3PZ -0.00092 0.00011 -0.00113 -0.00080 -0.00001 40 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 41 4YY 0.00002 0.00004 -0.00864 -0.00014 -0.00007 42 4ZZ 0.00008 0.00005 -0.00859 -0.00015 -0.00015 43 4XY -0.00002 0.00010 -0.00019 0.00001 0.00007 44 4XZ -0.00006 0.00010 -0.00020 0.00002 -0.00002 45 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 46 6 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 47 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 48 3PX -0.00001 -0.00004 0.00007 -0.00008 0.00001 49 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00011 50 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 51 7 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 52 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 53 3PX 0.00004 -0.00004 0.00008 -0.00009 0.00000 54 3PY -0.00005 -0.00003 -0.00006 0.00002 0.00003 55 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 56 8 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 57 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 58 2PX 0.00000 -0.00022 0.00011 -0.00071 0.00000 59 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 60 2PZ -0.00004 0.00014 0.00004 0.00040 0.00001 61 3S -0.00044 -0.00008 0.00138 -0.01581 0.00157 62 3PX 0.00036 0.00002 -0.00102 0.00111 -0.00019 63 3PY 0.00006 0.00000 -0.00039 -0.00045 0.00140 64 3PZ 0.00003 -0.00001 -0.00044 -0.00055 -0.00006 65 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 66 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 67 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 68 4XY 0.00000 -0.00009 0.00002 0.00005 -0.00008 69 4XZ 0.00002 -0.00011 0.00002 0.00007 -0.00001 70 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 71 9 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 72 2S -0.00011 -0.00004 0.00050 0.00238 -0.00040 73 3PX 0.00000 0.00005 -0.00002 0.00010 0.00002 74 3PY 0.00000 -0.00001 0.00000 0.00010 -0.00009 75 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 76 10 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 77 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 78 3PX -0.00001 0.00004 0.00006 -0.00006 0.00001 79 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 80 3PZ -0.00001 -0.00002 0.00003 0.00005 0.00000 81 11 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 82 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 83 3PX -0.00001 0.00004 0.00007 -0.00007 0.00000 84 3PY -0.00001 -0.00001 0.00003 0.00007 -0.00008 85 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 86 12 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00074 87 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 88 2PX -0.00005 -0.00001 0.00013 -0.00010 0.00000 89 2PY 0.00000 0.00006 0.00008 0.00005 -0.00014 90 2PZ -0.00001 -0.00026 0.00008 0.00008 0.00001 91 3S 0.00029 -0.00025 0.00171 0.00155 0.00153 92 3PX -0.00016 0.00006 -0.00121 0.00104 -0.00005 93 3PY 0.00019 0.00000 -0.00061 -0.00048 0.00141 94 3PZ 0.00028 0.00009 -0.00085 -0.00087 -0.00023 95 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 96 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 97 4ZZ -0.00004 0.00026 -0.00007 -0.00002 -0.00009 98 4XY 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0.00158 0.00150 0.00049 -0.00001 149 3PY 0.00233 0.00128 0.00038 0.00156 -0.00013 150 3PZ 0.00246 0.00015 0.00129 0.00111 -0.00004 141 142 143 144 145 141 4YY 0.00063 142 4ZZ 0.00000 0.00309 143 4XY 0.00000 0.00000 0.00066 144 4XZ 0.00000 0.00000 0.00000 0.00134 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 146 18 H 1S 0.00132 0.00232 0.00012 0.00039 0.00302 147 2S 0.00141 0.00213 -0.00001 0.00005 0.00030 148 3PX 0.00001 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 150 3PZ 0.00005 0.00004 0.00000 -0.00001 -0.00002 146 147 148 149 150 146 18 H 1S 0.20485 147 2S 0.05971 0.04941 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00135 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00100 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69350 3 2PX 0.76698 4 2PY 0.56742 5 2PZ 0.76025 6 3S 0.60596 7 3PX 0.36041 8 3PY 0.12001 9 3PZ 0.34239 10 4XX -0.00845 11 4YY -0.00109 12 4ZZ -0.00771 13 4XY 0.00631 14 4XZ 0.00549 15 4YZ 0.00512 16 2 H 1S 0.52466 17 2S 0.28119 18 3PX 0.00588 19 3PY 0.00251 20 3PZ 0.00365 21 3 H 1S 0.52474 22 2S 0.27898 23 3PX 0.00624 24 3PY 0.00253 25 3PZ 0.00309 26 4 H 1S 0.52682 27 2S 0.29059 28 3PX 0.00232 29 3PY 0.00200 30 3PZ 0.00751 31 5 C 1S 1.99218 32 2S 0.70328 33 2PX 0.56213 34 2PY 0.73306 35 2PZ 0.71238 36 3S 0.48661 37 3PX 0.09300 38 3PY 0.27889 39 3PZ 0.22081 40 4XX 0.00598 41 4YY -0.00308 42 4ZZ -0.00246 43 4XY 0.01459 44 4XZ 0.01628 45 4YZ 0.00619 46 6 H 1S 0.53554 47 2S 0.29268 48 3PX 0.00128 49 3PY 0.00206 50 3PZ 0.00810 51 7 H 1S 0.53484 52 2S 0.27938 53 3PX 0.00105 54 3PY 0.00818 55 3PZ 0.00184 56 8 C 1S 1.99207 57 2S 0.69367 58 2PX 0.64394 59 2PY 0.73442 60 2PZ 0.71672 61 3S 0.60572 62 3PX 0.20791 63 3PY 0.31390 64 3PZ 0.29160 65 4XX -0.00576 66 4YY -0.00676 67 4ZZ -0.00733 68 4XY 0.00652 69 4XZ 0.00882 70 4YZ 0.00417 71 9 H 1S 0.52452 72 2S 0.27955 73 3PX 0.00647 74 3PY 0.00266 75 3PZ 0.00278 76 10 H 1S 0.52560 77 2S 0.28176 78 3PX 0.00177 79 3PY 0.00809 80 3PZ 0.00206 81 11 H 1S 0.52618 82 2S 0.28458 83 3PX 0.00175 84 3PY 0.00242 85 3PZ 0.00772 86 12 C 1S 1.99208 87 2S 0.69437 88 2PX 0.77111 89 2PY 0.75114 90 2PZ 0.57073 91 3S 0.60790 92 3PX 0.35301 93 3PY 0.33363 94 3PZ 0.12950 95 4XX -0.00828 96 4YY -0.00692 97 4ZZ -0.00250 98 4XY 0.00437 99 4XZ 0.00734 100 4YZ 0.00533 101 13 H 1S 0.52653 102 2S 0.28609 103 3PX 0.00235 104 3PY 0.00796 105 3PZ 0.00156 106 14 H 1S 0.52614 107 2S 0.28512 108 3PX 0.00595 109 3PY 0.00310 110 3PZ 0.00282 111 15 H 1S 0.52185 112 2S 0.26502 113 3PX 0.00660 114 3PY 0.00269 115 3PZ 0.00292 116 16 N 1S 1.99181 117 2S 0.78156 118 2PX 0.82650 119 2PY 0.81901 120 2PZ 0.82323 121 3S 0.89038 122 3PX 0.41251 123 3PY 0.41517 124 3PZ 0.42258 125 4XX -0.00364 126 4YY -0.00228 127 4ZZ -0.00282 128 4XY 0.00961 129 4XZ 0.01023 130 4YZ 0.00911 131 17 O 1S 1.99240 132 2S 0.89613 133 2PX 0.92157 134 2PY 0.99922 135 2PZ 1.01288 136 3S 0.97696 137 3PX 0.50589 138 3PY 0.57592 139 3PZ 0.60474 140 4XX 0.00322 141 4YY -0.00689 142 4ZZ -0.00993 143 4XY 0.00272 144 4XZ 0.00747 145 4YZ 0.00598 146 18 H 1S 0.48412 147 2S 0.12164 148 3PX 0.01145 149 3PY 0.01620 150 3PZ 0.01216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942829 0.386644 0.392142 0.387529 -0.033152 -0.005383 2 H 0.386644 0.498274 -0.021879 -0.023885 -0.003736 0.000186 3 H 0.392142 -0.021879 0.493675 -0.023201 0.003677 -0.000040 4 H 0.387529 -0.023885 -0.023201 0.514725 -0.002092 0.003607 5 C -0.033152 -0.003736 0.003677 -0.002092 4.733995 0.386323 6 H -0.005383 0.000186 -0.000040 0.003607 0.386323 0.556245 7 H 0.004594 0.000225 -0.000144 -0.000034 0.402661 -0.033460 8 C -0.042081 0.004098 -0.002650 -0.003143 -0.035606 0.000304 9 H -0.003458 -0.000053 0.002957 -0.000344 0.002801 -0.000068 10 H 0.004069 -0.000187 0.000011 0.000003 -0.002567 -0.000729 11 H -0.003072 0.000035 -0.000385 0.003251 -0.003347 0.003958 12 C -0.046615 -0.002795 -0.003376 0.003934 -0.039811 0.004335 13 H 0.003875 0.000043 0.000018 -0.000202 -0.002218 -0.000023 14 H -0.003235 -0.000543 0.003399 0.000050 0.003544 -0.000158 15 H -0.003001 0.003208 -0.000305 0.000012 -0.005829 0.000341 16 N 0.225082 -0.032507 -0.028495 -0.030449 0.165909 -0.039475 17 O -0.000070 0.010574 0.000204 -0.000481 0.274773 -0.025095 18 H 0.001968 0.000198 -0.000018 -0.000044 -0.025478 -0.011219 7 8 9 10 11 12 1 C 0.004594 -0.042081 -0.003458 0.004069 -0.003072 -0.046615 2 H 0.000225 0.004098 -0.000053 -0.000187 0.000035 -0.002795 3 H -0.000144 -0.002650 0.002957 0.000011 -0.000385 -0.003376 4 H -0.000034 -0.003143 -0.000344 0.000003 0.003251 0.003934 5 C 0.402661 -0.035606 0.002801 -0.002567 -0.003347 -0.039811 6 H -0.033460 0.000304 -0.000068 -0.000729 0.003958 0.004335 7 H 0.530567 -0.000482 -0.000247 0.004614 -0.000400 -0.004788 8 C -0.000482 4.920438 0.391289 0.389736 0.389126 -0.043568 9 H -0.000247 0.391289 0.496927 -0.023151 -0.023207 -0.002414 10 H 0.004614 0.389736 -0.023151 0.501428 -0.023631 -0.003448 11 H -0.000400 0.389126 -0.023207 -0.023631 0.506251 0.003941 12 C -0.004788 -0.043568 -0.002414 -0.003448 0.003941 4.938390 13 H 0.003708 -0.002736 -0.000519 0.003278 0.000044 0.389074 14 H -0.000042 -0.003262 0.003074 -0.000320 -0.000010 0.391132 15 H -0.000245 0.003708 0.000005 0.000018 -0.000182 0.389107 16 N -0.048979 0.232396 -0.027534 -0.029907 -0.029731 0.234249 17 O -0.037707 0.002111 -0.000081 0.000045 0.000027 -0.004554 18 H 0.005454 -0.000082 0.000003 0.000004 -0.000013 0.000029 13 14 15 16 17 18 1 C 0.003875 -0.003235 -0.003001 0.225082 -0.000070 0.001968 2 H 0.000043 -0.000543 0.003208 -0.032507 0.010574 0.000198 3 H 0.000018 0.003399 -0.000305 -0.028495 0.000204 -0.000018 4 H -0.000202 0.000050 0.000012 -0.030449 -0.000481 -0.000044 5 C -0.002218 0.003544 -0.005829 0.165909 0.274773 -0.025478 6 H -0.000023 -0.000158 0.000341 -0.039475 -0.025095 -0.011219 7 H 0.003708 -0.000042 -0.000245 -0.048979 -0.037707 0.005454 8 C -0.002736 -0.003262 0.003708 0.232396 0.002111 -0.000082 9 H -0.000519 0.003074 0.000005 -0.027534 -0.000081 0.000003 10 H 0.003278 -0.000320 0.000018 -0.029907 0.000045 0.000004 11 H 0.000044 -0.000010 -0.000182 -0.029731 0.000027 -0.000013 12 C 0.389074 0.391132 0.389107 0.234249 -0.004554 0.000029 13 H 0.506224 -0.024013 -0.021537 -0.030295 -0.000235 0.000003 14 H -0.024013 0.505047 -0.022298 -0.029300 0.000072 -0.000005 15 H -0.021537 -0.022298 0.473931 -0.028652 0.011085 -0.000291 16 N -0.030295 -0.029300 -0.028652 6.962719 -0.062546 0.000482 17 O -0.000235 0.000072 0.011085 -0.062546 8.022577 0.297584 18 H 0.000003 -0.000005 -0.000291 0.000482 0.297584 0.376994 Mulliken atomic charges: 1 1 C -0.208665 2 H 0.182102 3 H 0.184411 4 H 0.170762 5 C 0.180154 6 H 0.160352 7 H 0.174707 8 C -0.199594 9 H 0.184020 10 H 0.180734 11 H 0.177347 12 C -0.202821 13 H 0.175510 14 H 0.176870 15 H 0.200923 16 N -0.402966 17 O -0.488280 18 H 0.354432 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328611 5 C 0.515213 8 C 0.342508 12 C 0.350482 16 N -0.402966 17 O -0.133848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.4918 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4708 Y= 0.7695 Z= -1.3433 Tot= 2.1354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4139 YY= -30.0553 ZZ= -30.4711 XY= -2.7868 XZ= 3.0812 YZ= -0.3267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2329 YY= -0.4085 ZZ= -0.8244 XY= -2.7868 XZ= 3.0812 YZ= -0.3267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8403 YYY= 1.2038 ZZZ= 0.5353 XYY= -1.6305 XXY= 7.6438 XXZ= -7.9499 XZZ= -0.8294 YZZ= -0.3281 YYZ= -0.6417 XYZ= 1.4906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2385 YYYY= -175.2690 ZZZZ= -175.8097 XXXY= -22.6767 XXXZ= 16.5140 YYYX= -1.2928 YYYZ= -1.1474 ZZZX= 2.0135 ZZZY= -3.1613 XXYY= -82.0415 XXZZ= -82.7182 YYZZ= -62.6736 XXYZ= 1.0074 YYXZ= 1.2630 ZZXY= -1.6037 N-N= 2.849030833291D+02 E-N=-1.231892448662D+03 KE= 2.866400401669D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351312 29.027820 2 O -14.637518 21.960085 3 O -10.470733 15.888911 4 O -10.412721 15.883938 5 O -10.410937 15.883880 6 O -10.404168 15.883930 7 O -1.244047 2.354261 8 O -1.175396 1.984274 9 O -0.924922 1.422221 10 O -0.919492 1.421192 11 O -0.903858 1.626879 12 O -0.803287 1.580032 13 O -0.734590 1.536254 14 O -0.708013 1.244388 15 O -0.697230 1.266302 16 O -0.669440 1.337478 17 O -0.635655 1.333602 18 O -0.603432 1.141681 19 O -0.594820 1.253096 20 O -0.583633 1.358485 21 O -0.577591 1.185260 22 O -0.574757 1.226394 23 O -0.572405 1.231445 24 O -0.529316 2.014203 25 O -0.487629 2.274009 26 V -0.124578 1.110395 27 V -0.097218 1.335574 28 V -0.068009 1.407906 29 V -0.064444 1.357790 30 V -0.061548 1.744217 31 V -0.050433 1.450612 32 V -0.028728 1.349999 33 V -0.025010 1.390162 34 V -0.018782 1.510970 35 V -0.012031 1.087714 36 V 0.000262 1.313556 37 V 0.006024 1.106938 38 V 0.010588 1.312508 39 V 0.023014 1.304496 40 V 0.037400 1.156041 41 V 0.046752 1.134830 42 V 0.074856 1.979308 43 V 0.290501 1.712277 44 V 0.296801 1.832934 45 V 0.300706 1.836995 46 V 0.313358 1.716011 47 V 0.332304 2.454101 48 V 0.372714 2.480323 49 V 0.422049 1.879979 50 V 0.430476 1.803925 51 V 0.464874 1.872938 52 V 0.538012 2.608654 53 V 0.547985 2.598204 54 V 0.562599 2.770215 55 V 0.584282 2.218998 56 V 0.596234 2.353349 57 V 0.623923 2.256099 58 V 0.644521 2.399663 59 V 0.664609 2.330781 60 V 0.667858 2.389690 61 V 0.683955 2.185237 62 V 0.694512 2.308523 63 V 0.708242 2.312278 64 V 0.722095 2.207949 65 V 0.731623 2.518658 66 V 0.740109 2.493338 67 V 0.742190 2.438845 68 V 0.756580 2.544559 69 V 0.775102 2.530820 70 V 0.780963 2.531459 71 V 0.833863 2.829840 72 V 0.899240 3.144100 73 V 0.990996 2.653911 74 V 1.038142 2.401763 75 V 1.060590 2.419459 76 V 1.192814 2.555453 77 V 1.260085 2.473961 78 V 1.268039 2.489303 79 V 1.278105 2.570041 80 V 1.306537 2.570132 81 V 1.314706 2.585908 82 V 1.429340 2.724099 83 V 1.432001 2.726809 84 V 1.551588 3.181474 85 V 1.602304 3.019738 86 V 1.607958 3.091956 87 V 1.629565 3.177397 88 V 1.637179 3.129386 89 V 1.649866 3.209025 90 V 1.656312 2.979759 91 V 1.689655 3.234380 92 V 1.699204 3.461228 93 V 1.723349 3.260435 94 V 1.824064 2.909465 95 V 1.825314 3.007907 96 V 1.836775 2.913530 97 V 1.857921 3.310051 98 V 1.863309 3.238549 99 V 1.878771 3.249006 100 V 1.892904 3.426336 101 V 1.908315 3.285220 102 V 1.912802 3.223421 103 V 1.917113 3.302852 104 V 1.931440 3.176710 105 V 1.935083 3.317047 106 V 2.053256 3.507035 107 V 2.111061 3.442256 108 V 2.119471 3.458704 109 V 2.143519 3.476715 110 V 2.204337 3.392839 111 V 2.224267 3.407101 112 V 2.231080 3.434648 113 V 2.271070 3.528732 114 V 2.399033 3.663045 115 V 2.406650 3.749338 116 V 2.417503 3.647174 117 V 2.448492 3.594424 118 V 2.451093 3.622907 119 V 2.461359 3.715108 120 V 2.476860 3.640971 121 V 2.489340 3.755021 122 V 2.505350 3.878175 123 V 2.530027 3.877227 124 V 2.636976 4.285877 125 V 2.669132 3.798110 126 V 2.684574 3.958795 127 V 2.702106 3.960291 128 V 2.734454 4.104963 129 V 2.744305 4.158715 130 V 2.748043 4.175880 131 V 2.768371 4.277797 132 V 2.818555 4.288554 133 V 2.976206 4.922286 134 V 3.039615 4.970245 135 V 3.049564 4.958503 136 V 3.068372 5.016452 137 V 3.210164 5.058677 138 V 3.221920 5.098003 139 V 3.223523 5.208191 140 V 3.238875 5.189990 141 V 3.255882 5.142171 142 V 3.282846 5.637476 143 V 3.311214 5.196309 144 V 3.333542 5.347575 145 V 3.797778 9.892961 146 V 3.987865 10.414152 147 V 4.311976 10.166101 148 V 4.334691 10.115950 149 V 4.340069 10.137126 150 V 4.347451 10.183800 Total kinetic energy from orbitals= 2.866400401669D+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 (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28745 2 C 1 S Val( 2S) 1.11196 -0.47223 3 C 1 S Ryd( 3S) 0.00128 1.10840 4 C 1 S Ryd( 4S) 0.00002 4.13898 5 C 1 px Val( 2p) 1.29135 -0.30018 6 C 1 px Ryd( 3p) 0.00357 0.52137 7 C 1 py Val( 2p) 0.79690 -0.26076 8 C 1 py Ryd( 3p) 0.00344 0.39899 9 C 1 pz Val( 2p) 1.27906 -0.29820 10 C 1 pz Ryd( 3p) 0.00314 0.52775 11 C 1 dxy Ryd( 3d) 0.00046 2.05258 12 C 1 dxz Ryd( 3d) 0.00061 2.15210 13 C 1 dyz Ryd( 3d) 0.00038 1.97632 14 C 1 dx2y2 Ryd( 3d) 0.00128 2.12972 15 C 1 dz2 Ryd( 3d) 0.00101 2.23244 16 H 2 S Val( 1S) 0.72709 -0.08703 17 H 2 S Ryd( 2S) 0.00139 0.48943 18 H 2 px Ryd( 2p) 0.00025 2.58317 19 H 2 py Ryd( 2p) 0.00013 2.20490 20 H 2 pz Ryd( 2p) 0.00013 2.33436 21 H 3 S Val( 1S) 0.72688 -0.08818 22 H 3 S Ryd( 2S) 0.00050 0.47611 23 H 3 px Ryd( 2p) 0.00027 2.64461 24 H 3 py Ryd( 2p) 0.00012 2.19824 25 H 3 pz Ryd( 2p) 0.00010 2.27394 26 H 4 S Val( 1S) 0.73687 -0.09743 27 H 4 S Ryd( 2S) 0.00053 0.47585 28 H 4 px Ryd( 2p) 0.00006 2.16948 29 H 4 py Ryd( 2p) 0.00010 2.14042 30 H 4 pz Ryd( 2p) 0.00035 2.78870 31 C 5 S Cor( 1S) 1.99939 -10.36052 32 C 5 S Val( 2S) 1.01817 -0.45914 33 C 5 S Ryd( 3S) 0.00457 1.04926 34 C 5 S Ryd( 4S) 0.00008 4.14404 35 C 5 px Val( 2p) 0.67556 -0.26022 36 C 5 px Ryd( 3p) 0.00604 0.44338 37 C 5 py Val( 2p) 1.12198 -0.30051 38 C 5 py Ryd( 3p) 0.00341 0.54032 39 C 5 pz Val( 2p) 1.06948 -0.28930 40 C 5 pz Ryd( 3p) 0.00474 0.56527 41 C 5 dxy Ryd( 3d) 0.00163 1.95670 42 C 5 dxz Ryd( 3d) 0.00174 2.00429 43 C 5 dyz Ryd( 3d) 0.00087 1.93839 44 C 5 dx2y2 Ryd( 3d) 0.00228 2.16937 45 C 5 dz2 Ryd( 3d) 0.00159 2.27148 46 H 6 S Val( 1S) 0.76101 -0.11526 47 H 6 S Ryd( 2S) 0.00098 0.45762 48 H 6 px Ryd( 2p) 0.00006 2.15305 49 H 6 py Ryd( 2p) 0.00007 2.22684 50 H 6 pz Ryd( 2p) 0.00045 2.79643 51 H 7 S Val( 1S) 0.74923 -0.09722 52 H 7 S Ryd( 2S) 0.00120 0.46585 53 H 7 px Ryd( 2p) 0.00004 2.15523 54 H 7 py Ryd( 2p) 0.00047 2.81498 55 H 7 pz Ryd( 2p) 0.00007 2.24891 56 C 8 S Cor( 1S) 1.99946 -10.28951 57 C 8 S Val( 2S) 1.11158 -0.47377 58 C 8 S Ryd( 3S) 0.00117 1.11081 59 C 8 S Ryd( 4S) 0.00002 4.13715 60 C 8 px Val( 2p) 0.98852 -0.27739 61 C 8 px Ryd( 3p) 0.00304 0.45126 62 C 8 py Val( 2p) 1.21105 -0.29465 63 C 8 py Ryd( 3p) 0.00309 0.50505 64 C 8 pz Val( 2p) 1.16742 -0.29089 65 C 8 pz Ryd( 3p) 0.00308 0.49479 66 C 8 dxy Ryd( 3d) 0.00064 1.99972 67 C 8 dxz Ryd( 3d) 0.00086 2.06117 68 C 8 dyz Ryd( 3d) 0.00046 1.98020 69 C 8 dx2y2 Ryd( 3d) 0.00094 2.24263 70 C 8 dz2 Ryd( 3d) 0.00085 2.25651 71 H 9 S Val( 1S) 0.72508 -0.08814 72 H 9 S Ryd( 2S) 0.00055 0.47386 73 H 9 px Ryd( 2p) 0.00033 2.62554 74 H 9 py Ryd( 2p) 0.00008 2.23628 75 H 9 pz Ryd( 2p) 0.00009 2.25704 76 H 10 S Val( 1S) 0.73010 -0.09195 77 H 10 S Ryd( 2S) 0.00058 0.47987 78 H 10 px Ryd( 2p) 0.00006 2.12328 79 H 10 py Ryd( 2p) 0.00039 2.82862 80 H 10 pz Ryd( 2p) 0.00005 2.15693 81 H 11 S Val( 1S) 0.73251 -0.09409 82 H 11 S Ryd( 2S) 0.00058 0.47717 83 H 11 px Ryd( 2p) 0.00006 2.12757 84 H 11 py Ryd( 2p) 0.00007 2.19866 85 H 11 pz Ryd( 2p) 0.00038 2.78113 86 C 12 S Cor( 1S) 1.99946 -10.28100 87 C 12 S Val( 2S) 1.11561 -0.46692 88 C 12 S Ryd( 3S) 0.00133 1.11957 89 C 12 S Ryd( 4S) 0.00002 4.14326 90 C 12 px Val( 2p) 1.29243 -0.29194 91 C 12 px Ryd( 3p) 0.00333 0.53685 92 C 12 py Val( 2p) 1.25482 -0.28998 93 C 12 py Ryd( 3p) 0.00318 0.52573 94 C 12 pz Val( 2p) 0.81407 -0.25612 95 C 12 pz Ryd( 3p) 0.00343 0.41586 96 C 12 dxy Ryd( 3d) 0.00051 2.08843 97 C 12 dxz Ryd( 3d) 0.00056 2.13270 98 C 12 dyz Ryd( 3d) 0.00045 1.94850 99 C 12 dx2y2 Ryd( 3d) 0.00085 2.29010 100 C 12 dz2 Ryd( 3d) 0.00135 2.11452 101 H 13 S Val( 1S) 0.73338 -0.08691 102 H 13 S Ryd( 2S) 0.00051 0.48630 103 H 13 px Ryd( 2p) 0.00006 2.18279 104 H 13 py Ryd( 2p) 0.00038 2.83433 105 H 13 pz Ryd( 2p) 0.00007 2.11260 106 H 14 S Val( 1S) 0.73252 -0.08625 107 H 14 S Ryd( 2S) 0.00050 0.48123 108 H 14 px Ryd( 2p) 0.00026 2.61325 109 H 14 py Ryd( 2p) 0.00010 2.28342 110 H 14 pz Ryd( 2p) 0.00014 2.23029 111 H 15 S Val( 1S) 0.71596 -0.06907 112 H 15 S Ryd( 2S) 0.00104 0.50197 113 H 15 px Ryd( 2p) 0.00030 2.63980 114 H 15 py Ryd( 2p) 0.00007 2.25546 115 H 15 pz Ryd( 2p) 0.00015 2.26881 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27220 -0.81621 118 N 16 S Ryd( 3S) 0.00100 1.51664 119 N 16 S Ryd( 4S) 0.00003 3.90274 120 N 16 px Val( 2p) 1.35129 -0.49129 121 N 16 px Ryd( 3p) 0.00048 0.78596 122 N 16 py Val( 2p) 1.34185 -0.48967 123 N 16 py Ryd( 3p) 0.00062 0.80145 124 N 16 pz Val( 2p) 1.34964 -0.48992 125 N 16 pz Ryd( 3p) 0.00059 0.80494 126 N 16 dxy Ryd( 3d) 0.00083 1.90212 127 N 16 dxz Ryd( 3d) 0.00094 1.95366 128 N 16 dyz Ryd( 3d) 0.00078 1.83773 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.08787 130 N 16 dz2 Ryd( 3d) 0.00096 2.09233 131 O 17 S Cor( 1S) 1.99981 -19.16051 132 O 17 S Val( 2S) 1.66982 -1.07334 133 O 17 S Ryd( 3S) 0.00102 1.32592 134 O 17 S Ryd( 4S) 0.00002 3.52365 135 O 17 px Val( 2p) 1.58237 -0.48114 136 O 17 px Ryd( 3p) 0.00198 0.91818 137 O 17 py Val( 2p) 1.70673 -0.47970 138 O 17 py Ryd( 3p) 0.00195 0.95670 139 O 17 pz Val( 2p) 1.75431 -0.49432 140 O 17 pz Ryd( 3p) 0.00132 0.92886 141 O 17 dxy Ryd( 3d) 0.00079 2.19953 142 O 17 dxz Ryd( 3d) 0.00134 2.18852 143 O 17 dyz Ryd( 3d) 0.00153 2.16603 144 O 17 dx2y2 Ryd( 3d) 0.00045 2.00242 145 O 17 dz2 Ryd( 3d) 0.00203 1.87221 146 H 18 S Val( 1S) 0.47548 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45385 148 H 18 px Ryd( 2p) 0.00087 2.32549 149 H 18 py Ryd( 2p) 0.00100 2.50245 150 H 18 pz Ryd( 2p) 0.00091 2.41175 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49391 1.99946 4.47927 0.01518 6.49391 H 2 0.27101 0.00000 0.72709 0.00190 0.72899 H 3 0.27212 0.00000 0.72688 0.00099 0.72788 H 4 0.26209 0.00000 0.73687 0.00104 0.73791 C 5 0.08848 1.99939 3.88519 0.02694 5.91152 H 6 0.23744 0.00000 0.76101 0.00156 0.76256 H 7 0.24901 0.00000 0.74923 0.00177 0.75099 C 8 -0.49217 1.99946 4.47857 0.01414 6.49217 H 9 0.27387 0.00000 0.72508 0.00105 0.72613 H 10 0.26882 0.00000 0.73010 0.00108 0.73118 H 11 0.26640 0.00000 0.73251 0.00109 0.73360 C 12 -0.49140 1.99946 4.47693 0.01501 6.49140 H 13 0.26561 0.00000 0.73338 0.00101 0.73439 H 14 0.26647 0.00000 0.73252 0.00100 0.73353 H 15 0.28248 0.00000 0.71596 0.00157 0.71752 N 16 -0.32160 1.99949 5.31497 0.00714 7.32160 O 17 -0.72547 1.99981 6.71323 0.01243 8.72547 H 18 0.52077 0.00000 0.47548 0.00375 0.47923 ======================================================================= * Total * 1.00000 11.99708 37.89429 0.10863 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89429 ( 99.7218% of 38) Natural Minimal Basis 49.89137 ( 99.7827% of 50) Natural Rydberg Basis 0.10863 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 2 1S( 0.73) 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( 0.75) C 8 [core]2S( 1.11)2p( 3.37)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( 0.73) H 14 1S( 0.73) H 15 1S( 0.72) N 16 [core]2S( 1.27)2p( 4.04) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 1S( 0.48) 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 49.69148 0.30852 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69442 ( 99.196% of 38) ================== ============================ Total Lewis 49.69148 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24578 ( 0.492% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30852 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99097) BD ( 1) C 1 - H 2 ( 63.67%) 0.7980* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 -0.6806 0.0126 0.3029 0.0200 0.4220 -0.0084 -0.0084 -0.0162 0.0054 0.0120 -0.0020 ( 36.33%) 0.6027* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0168 -0.0109 -0.0109 2. (1.99046) BD ( 1) C 1 - H 3 ( 63.62%) 0.7976* C 1 s( 26.48%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 0.0029 -0.0004 0.7304 -0.0137 0.2938 0.0204 0.3378 -0.0088 0.0087 0.0139 0.0042 0.0140 -0.0053 ( 36.38%) 0.6032* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0180 -0.0116 -0.0080 3. (1.99112) BD ( 1) C 1 - H 4 ( 63.13%) 0.7946* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.0483 -0.0027 -0.1859 -0.0243 0.8369 -0.0115 0.0002 -0.0023 0.0048 -0.0003 -0.0225 ( 36.87%) 0.6072* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0005 0.0092 -0.0210 4. (1.98525) BD ( 1) C 1 - N 16 ( 34.06%) 0.5836* C 1 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) 0.0003 0.4556 -0.0238 0.0025 -0.0005 0.0008 -0.8845 -0.0377 0.0802 0.0038 0.0002 0.0002 -0.0061 -0.0344 -0.0197 ( 65.94%) 0.8120* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0013 0.0005 0.8588 0.0020 -0.0853 -0.0001 0.0007 -0.0003 -0.0031 -0.0153 -0.0088 5. (1.99025) BD ( 1) C 5 - H 6 ( 62.33%) 0.7895* C 5 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.0074 0.0157 -0.2046 0.0247 0.8210 -0.0096 -0.0006 0.0025 0.0120 0.0030 -0.0220 ( 37.67%) 0.6137* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0009 0.0025 -0.0234 6. (1.98441) BD ( 1) C 5 - H 7 ( 62.92%) 0.7932* C 5 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 -0.0359 0.0295 0.8367 -0.0144 -0.1330 0.0169 0.0051 -0.0013 0.0082 0.0213 0.0090 ( 37.08%) 0.6089* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0016 -0.0232 0.0020 7. (1.98194) BD ( 1) C 5 - N 16 ( 32.72%) 0.5720* C 5 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4500 0.0134 0.0006 -0.7170 -0.0206 -0.3732 -0.0078 -0.3763 -0.0036 -0.0250 -0.0245 -0.0101 -0.0183 0.0105 ( 67.28%) 0.8202* N 16 s( 23.46%)p 3.26( 76.51%)d 0.00( 0.03%) 0.0000 -0.4844 -0.0027 -0.0002 0.7401 -0.0032 0.3194 -0.0016 0.3394 -0.0026 -0.0094 -0.0104 -0.0043 -0.0087 0.0046 8. (1.99697) BD ( 1) C 5 - O 17 ( 33.90%) 0.5822* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6917 -0.0486 0.3404 0.0033 0.4041 0.0230 -0.0286 -0.0312 0.0157 0.0183 -0.0078 ( 66.10%) 0.8130* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6521 0.0052 -0.2757 -0.0071 -0.4184 -0.0001 -0.0061 -0.0232 0.0014 0.0135 0.0058 9. (1.99029) BD ( 1) C 8 - H 9 ( 63.70%) 0.7981* C 8 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 0.7155 0.0064 0.3058 -0.0159 0.3590 -0.0190 0.0124 0.0146 0.0072 0.0085 -0.0035 ( 36.30%) 0.6025* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0211 -0.0058 -0.0069 10. (1.99060) BD ( 1) C 8 - H 10 ( 63.47%) 0.7967* C 8 s( 26.30%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0037 0.0004 0.0434 -0.0224 0.8531 -0.0045 -0.0777 0.0137 -0.0052 0.0002 0.0055 0.0188 0.0107 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0028 -0.0228 0.0000 11. (1.99083) BD ( 1) C 8 - H 11 ( 63.35%) 0.7959* C 8 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 0.0571 -0.0227 -0.2365 0.0140 0.8227 -0.0011 0.0014 -0.0057 0.0120 0.0017 -0.0186 ( 36.65%) 0.6054* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0026 0.0042 -0.0225 12. (1.98455) BD ( 1) C 8 - N 16 ( 34.07%) 0.5837* C 8 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6925 -0.0275 0.3481 0.0156 0.4316 0.0198 -0.0212 -0.0262 0.0136 0.0161 -0.0060 ( 65.93%) 0.8120* N 16 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 0.5064 -0.0026 0.0000 0.6710 0.0027 -0.3384 0.0002 -0.4224 0.0002 -0.0093 -0.0122 0.0061 0.0075 -0.0027 13. (1.99082) BD ( 1) C 12 - H 13 ( 63.29%) 0.7956* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 -0.0498 -0.0006 0.8553 -0.0079 -0.0499 -0.0260 0.0023 0.0000 -0.0019 0.0195 0.0118 ( 36.71%) 0.6059* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0012 -0.0222 0.0059 14. (1.99048) BD ( 1) C 12 - H 14 ( 63.32%) 0.7958* C 12 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 0.6993 -0.0109 0.3684 -0.0126 0.3306 0.0202 0.0152 0.0096 0.0054 0.0096 -0.0088 ( 36.68%) 0.6056* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0174 -0.0079 -0.0126 15. (1.99055) BD ( 1) C 12 - H 15 ( 64.22%) 0.8014* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.7115 0.0135 0.2912 -0.0123 0.3726 0.0172 -0.0123 -0.0114 0.0053 0.0114 -0.0076 ( 35.78%) 0.5981* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0188 -0.0059 -0.0123 16. (1.98442) BD ( 1) C 12 - N 16 ( 33.59%) 0.5796* C 12 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0361 0.0002 0.2161 0.0101 -0.8629 -0.0364 -0.0004 0.0027 -0.0165 -0.0020 0.0369 ( 66.41%) 0.8149* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0384 0.0008 -0.2131 0.0001 0.8358 0.0007 -0.0006 0.0020 -0.0071 -0.0008 0.0159 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 -0.4313 -0.0283 0.6254 0.0165 -0.4472 0.0090 -0.0049 0.0037 -0.0223 -0.0095 0.0106 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0271 -0.0321 0.0228 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99939) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0001 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 -0.0001 0.0000 -0.0001 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 -0.0001 0.0000 0.0003 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. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97911) LP ( 1) O 17 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6743 0.0111 0.0009 -0.2784 -0.0037 -0.2409 0.0062 0.6393 -0.0070 -0.0109 0.0137 0.0118 0.0015 -0.0171 25. (1.90250) LP ( 2) O 17 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0362 0.0072 -0.0006 0.5564 -0.0087 0.6879 -0.0086 0.4632 -0.0062 0.0146 -0.0098 -0.0161 0.0022 -0.0247 26. (0.00365) RY*( 1) C 1 s( 0.33%)p99.99( 92.97%)d20.24( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 0.0199 0.8390 -0.0089 0.1957 0.0115 0.4323 -0.2232 -0.0382 -0.1129 0.0135 0.0526 27. (0.00306) RY*( 2) C 1 s( 0.01%)p99.99( 90.11%)d99.99( 9.88%) 0.0000 0.0003 0.0114 -0.0019 -0.0096 -0.4487 0.0013 0.0815 0.0176 0.8323 0.1459 0.0383 -0.2574 -0.0125 0.0981 28. (0.00152) RY*( 3) C 1 s( 50.74%)p 0.93( 47.40%)d 0.04( 1.85%) 0.0000 -0.0069 0.7123 0.0046 -0.0035 -0.1056 -0.0475 0.6665 0.0032 -0.1278 0.0819 0.0165 0.0327 -0.0572 -0.0848 29. (0.00035) RY*( 4) C 1 s( 43.50%)p 1.08( 46.96%)d 0.22( 9.54%) 0.0000 0.0139 0.6445 0.1393 0.0034 0.0317 0.0315 -0.6778 -0.0027 0.0909 -0.1410 -0.0275 -0.0572 -0.2492 -0.0968 30. (0.00005) RY*( 5) C 1 s( 3.32%)p 2.49( 8.28%)d26.62( 88.40%) 31. (0.00002) RY*( 6) C 1 s( 0.88%)p 9.79( 8.62%)d99.99( 90.50%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 33. (0.00001) RY*( 8) C 1 s( 3.56%)p 0.74( 2.63%)d26.32( 93.81%) 34. (0.00002) RY*( 9) C 1 s( 14.97%)p 0.06( 0.83%)d 5.62( 84.20%) 35. (0.00000) RY*(10) C 1 s( 82.64%)p 0.03( 2.22%)d 0.18( 15.14%) 36. (0.00140) RY*( 1) H 2 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0406 0.0842 0.0079 37. (0.00006) RY*( 2) H 2 s( 0.77%)p99.99( 99.23%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.16%)p99.99( 99.84%) 40. (0.00050) RY*( 1) H 3 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9991 0.0363 0.0184 0.0157 41. (0.00005) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 42. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00053) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0009 0.0153 -0.0350 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. (0.00001) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00540) RY*( 1) C 5 s( 2.22%)p33.66( 74.85%)d10.31( 22.93%) 0.0000 -0.0277 0.1309 0.0658 0.0463 -0.6733 0.0046 -0.2882 0.0171 0.4578 -0.2094 -0.0207 0.1596 -0.3355 0.2167 49. (0.00513) RY*( 2) C 5 s( 31.47%)p 1.61( 50.57%)d 0.57( 17.96%) 0.0000 0.0113 0.5607 -0.0151 -0.0094 -0.0984 0.0437 0.0092 0.0253 -0.7023 -0.1216 -0.1311 0.1384 -0.3480 0.0859 50. (0.00279) RY*( 3) C 5 s( 5.79%)p14.30( 82.86%)d 1.96( 11.34%) 0.0000 0.0172 0.2370 -0.0383 -0.0149 0.4121 -0.0181 -0.8081 0.0346 0.0635 -0.0787 -0.0850 -0.0277 0.2223 0.2232 51. (0.00163) RY*( 4) C 5 s( 12.75%)p 1.30( 16.60%)d 5.54( 70.65%) 0.0000 0.0061 0.3528 -0.0549 -0.0130 0.0501 -0.0030 0.3071 0.0175 0.2621 0.5503 -0.3945 0.0162 0.1194 0.4832 52. (0.00103) RY*( 5) C 5 s( 39.48%)p 0.12( 4.86%)d 1.41( 55.66%) 0.0000 0.0065 0.6234 0.0785 -0.0397 -0.0929 0.0124 0.0600 0.0140 0.1856 0.1422 0.5997 -0.1345 0.2533 -0.3074 53. (0.00064) RY*( 6) C 5 s( 0.91%)p46.65( 42.65%)d61.74( 56.44%) 0.0000 0.0228 0.0683 -0.0629 -0.0297 0.5447 0.0078 0.2172 0.0115 0.2856 -0.2084 0.3466 0.0687 -0.5764 0.2526 54. (0.00011) RY*( 7) C 5 s( 35.50%)p 0.37( 13.24%)d 1.44( 51.26%) 0.0000 0.0053 0.2257 0.5514 0.0157 0.2231 -0.0014 0.1281 -0.0101 0.2566 -0.2782 -0.4761 0.1716 0.0013 -0.4231 55. (0.00002) RY*( 8) C 5 s( 1.32%)p 7.75( 10.24%)d66.91( 88.44%) 56. (0.00001) RY*( 9) C 5 s( 0.77%)p 0.66( 0.51%)d99.99( 98.73%) 57. (0.00000) RY*(10) C 5 s( 69.63%)p 0.06( 4.32%)d 0.37( 26.05%) 58. (0.00100) RY*( 1) H 6 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0887 0.0310 -0.0922 59. (0.00008) RY*( 2) H 6 s( 0.18%)p99.99( 99.82%) 60. (0.00004) RY*( 3) H 6 s( 1.12%)p88.09( 98.88%) 61. (0.00001) RY*( 4) H 6 s( 0.49%)p99.99( 99.51%) 62. (0.00124) RY*( 1) H 7 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.0425 -0.1143 0.0942 63. (0.00006) RY*( 2) H 7 s( 0.22%)p99.99( 99.78%) 64. (0.00003) RY*( 3) H 7 s( 1.48%)p66.66( 98.52%) 65. (0.00001) RY*( 4) H 7 s( 0.73%)p99.99( 99.27%) 66. (0.00303) RY*( 1) C 8 s( 0.04%)p99.99( 89.75%)d99.99( 10.22%) 0.0000 -0.0001 0.0192 0.0006 -0.0015 -0.0105 -0.0166 -0.7584 0.0129 0.5672 0.1484 -0.1110 -0.0511 0.1410 0.2129 67. (0.00297) RY*( 2) C 8 s( 0.59%)p99.99( 89.70%)d16.55( 9.71%) 0.0000 0.0009 0.0766 0.0020 -0.0184 -0.5576 -0.0085 -0.4527 -0.0117 -0.6169 0.0588 0.0760 -0.0711 0.2295 -0.1738 68. (0.00116) RY*( 3) C 8 s( 60.26%)p 0.63( 37.72%)d 0.03( 2.02%) 0.0000 -0.0063 0.7762 0.0071 -0.0312 0.5256 0.0186 -0.1834 0.0225 -0.2558 -0.0822 -0.0891 0.0662 0.0316 -0.0103 69. (0.00027) RY*( 4) C 8 s( 36.64%)p 1.64( 60.03%)d 0.09( 3.32%) 0.0000 0.0154 0.5717 0.1984 0.0260 -0.5881 -0.0137 0.3156 -0.0174 0.3920 -0.0919 -0.1081 0.0459 0.0948 -0.0451 70. (0.00003) RY*( 5) C 8 s( 0.88%)p10.29( 9.10%)d99.99( 90.02%) 71. (0.00002) RY*( 6) C 8 s( 2.00%)p 1.20( 2.41%)d47.86( 95.60%) 72. (0.00001) RY*( 7) C 8 s( 2.21%)p 0.10( 0.22%)d44.18( 97.57%) 73. (0.00001) RY*( 8) C 8 s( 1.78%)p 1.08( 1.93%)d54.13( 96.29%) 74. (0.00001) RY*( 9) C 8 s( 0.02%)p99.99( 6.88%)d99.99( 93.09%) 75. (0.00000) RY*(10) C 8 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 76. (0.00055) RY*( 1) H 9 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 0.0368 0.0221 0.0293 77. (0.00005) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 78. (0.00005) RY*( 3) H 9 s( 0.04%)p99.99( 99.96%) 79. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 80. (0.00058) RY*( 1) H 10 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0431 -0.0323 0.0084 81. (0.00005) RY*( 2) H 10 s( 0.12%)p99.99( 99.88%) 82. (0.00005) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 83. (0.00000) RY*( 4) H 10 s( 0.22%)p99.99( 99.78%) 84. (0.00058) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0300 0.0144 -0.0317 85. (0.00005) RY*( 2) H 11 s( 0.05%)p99.99( 99.95%) 86. (0.00005) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 87. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 88. (0.00335) RY*( 1) C 12 s( 0.31%)p99.99( 92.24%)d24.20( 7.45%) 0.0000 -0.0024 0.0553 -0.0037 0.0169 0.8240 0.0123 0.4524 -0.0034 0.1956 -0.0167 -0.2306 -0.1172 -0.0725 -0.0449 89. (0.00310) RY*( 2) C 12 s( 0.01%)p99.99( 90.86%)d99.99( 9.12%) 0.0000 -0.0007 0.0120 0.0010 0.0119 0.4866 -0.0173 -0.7913 -0.0057 -0.2126 0.0058 -0.1540 0.2016 0.1229 0.1083 90. (0.00162) RY*( 3) C 12 s( 52.41%)p 0.87( 45.70%)d 0.04( 1.89%) 0.0000 -0.0073 0.7239 -0.0001 -0.0050 -0.0629 0.0109 -0.2020 -0.0450 0.6404 0.0074 0.0782 -0.0237 0.0283 0.1066 91. (0.00031) RY*( 4) C 12 s( 42.42%)p 1.17( 49.69%)d 0.19( 7.89%) 0.0000 0.0148 0.6268 0.1764 0.0051 -0.0175 -0.0076 0.1912 0.0318 -0.6775 -0.0285 -0.0828 -0.1124 -0.0592 0.2347 92. (0.00004) RY*( 5) C 12 s( 8.51%)p 0.38( 3.27%)d10.37( 88.22%) 93. (0.00002) RY*( 6) C 12 s( 0.73%)p 9.12( 6.67%)d99.99( 92.60%) 94. (0.00002) RY*( 7) C 12 s( 0.02%)p99.99( 7.00%)d99.99( 92.97%) 95. (0.00001) RY*( 8) C 12 s( 2.77%)p 0.74( 2.05%)d34.39( 95.18%) 96. (0.00001) RY*( 9) C 12 s( 0.39%)p 0.90( 0.35%)d99.99( 99.27%) 97. (0.00000) RY*(10) C 12 s( 92.41%)p 0.03( 2.52%)d 0.05( 5.08%) 98. (0.00051) RY*( 1) H 13 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0015 -0.0331 0.0201 99. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 13 s( 0.01%)p 1.00( 99.99%) 101. (0.00000) RY*( 4) H 13 s( 0.20%)p99.99( 99.80%) 102. (0.00050) RY*( 1) H 14 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9993 0.0308 0.0078 0.0171 103. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.18%)p99.99( 99.82%) 106. (0.00105) RY*( 1) H 15 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0694 0.0060 0.0828 107. (0.00007) RY*( 2) H 15 s( 1.13%)p87.18( 98.87%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00001) RY*( 4) H 15 s( 0.09%)p99.99( 99.91%) 110. (0.00128) RY*( 1) N 16 s( 52.84%)p 0.85( 44.89%)d 0.04( 2.27%) 0.0000 0.0011 0.7249 -0.0536 0.0053 -0.1559 0.0036 0.4032 0.0026 0.5118 0.0046 0.0712 0.1047 0.0810 -0.0112 111. (0.00086) RY*( 2) N 16 s( 18.97%)p 3.23( 61.30%)d 1.04( 19.73%) 0.0000 0.0005 0.4303 0.0678 0.0070 0.5725 0.0011 -0.5307 -0.0014 -0.0602 -0.0258 0.4103 0.0775 -0.1329 0.0673 112. (0.00068) RY*( 3) N 16 s( 5.80%)p 0.81( 4.68%)d15.44( 89.52%) 0.0000 0.0004 0.2390 0.0298 0.0027 0.1698 0.0010 -0.0552 -0.0031 -0.1222 0.7382 -0.4857 -0.3020 0.0501 0.1437 113. (0.00065) RY*( 4) N 16 s( 0.83%)p 0.54( 0.45%)d99.99( 98.71%) 0.0000 0.0004 0.0876 0.0261 0.0022 -0.0346 -0.0060 0.0529 -0.0053 -0.0211 -0.2027 0.2195 -0.9145 0.0045 -0.2483 114. (0.00058) RY*( 5) N 16 s( 7.95%)p 0.76( 6.08%)d10.81( 85.96%) 0.0000 0.0015 0.2788 0.0423 -0.0162 -0.0806 0.0030 -0.1128 -0.0083 -0.2031 -0.5760 -0.4970 -0.1013 -0.1050 0.5095 115. (0.00055) RY*( 6) N 16 s( 1.22%)p 4.43( 5.40%)d76.58( 93.38%) 0.0000 0.0005 0.1104 0.0024 -0.0064 -0.0493 -0.0151 -0.2019 0.0099 0.1023 -0.0793 -0.3975 0.0945 -0.5806 -0.6507 116. (0.00042) RY*( 7) N 16 s( 3.04%)p 2.03( 6.18%)d29.83( 90.77%) 0.0000 0.0007 0.1442 0.0981 -0.0042 0.0758 0.0117 -0.1890 0.0138 -0.1415 -0.1881 -0.2475 0.1129 0.7747 -0.4453 117. (0.00029) RY*( 8) N 16 s( 9.03%)p 8.86( 80.02%)d 1.21( 10.95%) 0.0000 0.0019 0.2941 0.0612 0.0039 -0.1157 -0.0042 0.3936 0.0030 -0.7949 0.0561 0.1909 0.1524 -0.1416 -0.1631 118. (0.00020) RY*( 9) N 16 s( 2.53%)p35.34( 89.36%)d 3.21( 8.11%) 0.0000 0.0044 0.1587 0.0088 0.0051 -0.7669 0.0008 -0.5494 -0.0029 -0.0603 0.1896 0.1980 0.0028 0.0443 0.0627 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.06%)p29.12( 89.23%)d 2.51( 7.71%) 0.0000 -0.0007 0.1722 -0.0313 0.0034 0.2203 0.0050 0.7478 -0.0022 -0.5334 0.1661 -0.0870 0.0069 0.1304 0.1576 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.56( 87.34%)d 0.53( 4.39%) 0.0000 -0.0045 0.2874 -0.0097 -0.0043 -0.6002 -0.0072 -0.3497 -0.0076 -0.6250 -0.0290 -0.1273 0.0677 -0.1019 0.1092 122. (0.00015) RY*( 3) O 17 s( 74.90%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0835 -0.0025 -0.1199 -0.0002 0.0888 -0.0132 0.4124 0.0756 -0.0236 -0.0367 0.2187 -0.0552 123. (0.00006) RY*( 4) O 17 s( 5.04%)p16.85( 84.94%)d 1.99( 10.02%) 124. (0.00000) RY*( 5) O 17 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 125. (0.00001) RY*( 6) O 17 s( 1.30%)p 2.10( 2.73%)d74.00( 95.97%) 126. (0.00000) RY*( 7) O 17 s( 2.11%)p 3.15( 6.65%)d43.21( 91.24%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p99.99( 4.43%)d99.99( 95.56%) 128. (0.00001) RY*( 9) O 17 s( 5.64%)p 0.82( 4.62%)d15.90( 89.74%) 129. (0.00000) RY*(10) O 17 s( 0.03%)p25.71( 0.84%)d99.99( 99.12%) 130. (0.00123) RY*( 1) H 18 s( 54.87%)p 0.82( 45.13%) 0.0078 0.7407 0.3943 0.5410 0.0569 131. (0.00081) RY*( 2) H 18 s( 21.67%)p 3.62( 78.33%) 0.0094 0.4654 -0.1711 -0.4335 -0.7524 132. (0.00064) RY*( 3) H 18 s( 20.01%)p 4.00( 79.99%) 0.0038 0.4473 -0.7079 -0.1517 0.5251 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.00662) BD*( 1) C 1 - H 2 ( 36.33%) 0.6027* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 0.6806 -0.0126 -0.3029 -0.0200 -0.4220 0.0084 0.0084 0.0162 -0.0054 -0.0120 0.0020 ( 63.67%) -0.7980* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0168 0.0109 0.0109 135. (0.00477) BD*( 1) C 1 - H 3 ( 36.38%) 0.6032* C 1 s( 26.48%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0029 0.0004 -0.7304 0.0137 -0.2938 -0.0204 -0.3378 0.0088 -0.0087 -0.0139 -0.0042 -0.0140 0.0053 ( 63.62%) -0.7976* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0180 0.0116 0.0080 136. (0.00504) BD*( 1) C 1 - H 4 ( 36.87%) 0.6072* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.0483 0.0027 0.1859 0.0243 -0.8369 0.0115 -0.0002 0.0023 -0.0048 0.0003 0.0225 ( 63.13%) -0.7946* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0005 -0.0092 0.0210 137. (0.01906) BD*( 1) C 1 - N 16 ( 65.94%) 0.8120* C 1 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) 0.0003 0.4556 -0.0238 0.0025 -0.0005 0.0008 -0.8845 -0.0377 0.0802 0.0038 0.0002 0.0002 -0.0061 -0.0344 -0.0197 ( 34.06%) -0.5836* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0013 0.0005 0.8588 0.0020 -0.0853 -0.0001 0.0007 -0.0003 -0.0031 -0.0153 -0.0088 138. (0.01893) BD*( 1) C 5 - H 6 ( 37.67%) 0.6137* C 5 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.0074 -0.0157 0.2046 -0.0247 -0.8210 0.0096 0.0006 -0.0025 -0.0120 -0.0030 0.0220 ( 62.33%) -0.7895* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0009 -0.0025 0.0234 139. (0.02207) BD*( 1) C 5 - H 7 ( 37.08%) 0.6089* C 5 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 0.0359 -0.0295 -0.8367 0.0144 0.1330 -0.0169 -0.0051 0.0013 -0.0082 -0.0213 -0.0090 ( 62.92%) -0.7932* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0016 0.0232 -0.0020 140. (0.09003) BD*( 1) C 5 - N 16 ( 67.28%) 0.8202* C 5 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4500 0.0134 0.0006 -0.7170 -0.0206 -0.3732 -0.0078 -0.3763 -0.0036 -0.0250 -0.0245 -0.0101 -0.0183 0.0105 ( 32.72%) -0.5720* N 16 s( 23.46%)p 3.26( 76.51%)d 0.00( 0.03%) 0.0000 -0.4844 -0.0027 -0.0002 0.7401 -0.0032 0.3194 -0.0016 0.3394 -0.0026 -0.0094 -0.0104 -0.0043 -0.0087 0.0046 141. (0.00724) BD*( 1) C 5 - O 17 ( 66.10%) 0.8130* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6917 -0.0486 0.3404 0.0033 0.4041 0.0230 -0.0286 -0.0312 0.0157 0.0183 -0.0078 ( 33.90%) -0.5822* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6521 0.0052 -0.2757 -0.0071 -0.4184 -0.0001 -0.0061 -0.0232 0.0014 0.0135 0.0058 142. (0.00457) BD*( 1) C 8 - H 9 ( 36.30%) 0.6025* C 8 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 -0.7155 -0.0064 -0.3058 0.0159 -0.3590 0.0190 -0.0124 -0.0146 -0.0072 -0.0085 0.0035 ( 63.70%) -0.7981* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0211 0.0058 0.0069 143. (0.00520) BD*( 1) C 8 - H 10 ( 36.53%) 0.6044* C 8 s( 26.30%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0037 -0.0004 -0.0434 0.0224 -0.8531 0.0045 0.0777 -0.0137 0.0052 -0.0002 -0.0055 -0.0188 -0.0107 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0028 0.0228 0.0000 144. (0.00514) BD*( 1) C 8 - H 11 ( 36.65%) 0.6054* C 8 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 -0.0571 0.0227 0.2365 -0.0140 -0.8227 0.0011 -0.0014 0.0057 -0.0120 -0.0017 0.0186 ( 63.35%) -0.7959* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0026 -0.0042 0.0225 145. (0.01703) BD*( 1) C 8 - N 16 ( 65.93%) 0.8120* C 8 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6925 -0.0275 0.3481 0.0156 0.4316 0.0198 -0.0212 -0.0262 0.0136 0.0161 -0.0060 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 0.5064 -0.0026 0.0000 0.6710 0.0027 -0.3384 0.0002 -0.4224 0.0002 -0.0093 -0.0122 0.0061 0.0075 -0.0027 146. (0.00475) BD*( 1) C 12 - H 13 ( 36.71%) 0.6059* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.0498 0.0006 -0.8553 0.0079 0.0499 0.0260 -0.0023 0.0000 0.0019 -0.0195 -0.0118 ( 63.29%) -0.7956* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0012 0.0222 -0.0059 147. (0.00457) BD*( 1) C 12 - H 14 ( 36.68%) 0.6056* C 12 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 -0.6993 0.0109 -0.3684 0.0126 -0.3306 -0.0202 -0.0152 -0.0096 -0.0054 -0.0096 0.0088 ( 63.32%) -0.7958* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0174 0.0079 0.0126 148. (0.00648) BD*( 1) C 12 - H 15 ( 35.78%) 0.5981* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.7115 -0.0135 -0.2912 0.0123 -0.3726 -0.0172 0.0123 0.0114 -0.0053 -0.0114 0.0076 ( 64.22%) -0.8014* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0188 0.0059 0.0123 149. (0.01839) BD*( 1) C 12 - N 16 ( 66.41%) 0.8149* C 12 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0361 0.0002 0.2161 0.0101 -0.8629 -0.0364 -0.0004 0.0027 -0.0165 -0.0020 0.0369 ( 33.59%) -0.5796* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0384 0.0008 -0.2131 0.0001 0.8358 0.0007 -0.0006 0.0020 -0.0071 -0.0008 0.0159 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 0.4313 0.0283 -0.6254 -0.0165 0.4472 -0.0090 0.0049 -0.0037 0.0223 0.0095 -0.0106 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 -0.0271 0.0321 -0.0228 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 6 167.5 82.3 167.4 97.3 3.3 -- -- -- 6. BD ( 1) C 5 - H 7 81.9 274.0 82.0 270.4 3.6 -- -- -- 7. BD ( 1) C 5 - N 16 67.1 24.1 65.4 27.3 3.4 -- -- -- 8. BD ( 1) C 5 - O 17 61.2 156.0 62.4 155.1 1.5 120.3 336.7 1.6 17. BD ( 1) O 17 - H 18 122.5 123.7 119.0 125.6 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.1 219.8 -- -- -- -- 25. LP ( 2) O 17 -- -- 62.4 51.1 -- -- -- -- 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 2.77 0.78 0.042 2. BD ( 1) C 1 - H 3 /140. BD*( 1) C 5 - N 16 2.70 0.73 0.040 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 12 - N 16 2.65 0.78 0.041 4. BD ( 1) C 1 - N 16 / 50. RY*( 3) C 5 1.12 1.69 0.039 4. BD ( 1) C 1 - N 16 / 66. RY*( 1) C 8 1.06 1.61 0.037 4. BD ( 1) C 1 - N 16 / 89. RY*( 2) C 12 0.92 1.59 0.034 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 0.64 1.19 0.025 4. BD ( 1) C 1 - N 16 /143. BD*( 1) C 8 - H 10 1.11 1.18 0.032 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 8 - N 16 0.65 0.98 0.023 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 12 - H 13 1.05 1.19 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.67 0.98 0.023 5. BD ( 1) C 5 - H 6 /120. RY*( 1) O 17 0.51 1.74 0.027 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 12 - N 16 2.32 0.80 0.039 6. BD ( 1) C 5 - H 7 /120. RY*( 1) O 17 1.02 1.73 0.038 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.58 0.79 0.040 6. BD ( 1) C 5 - H 7 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 7. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.16 1.51 0.038 7. BD ( 1) C 5 - N 16 / 67. RY*( 2) C 8 1.29 1.57 0.040 7. BD ( 1) C 5 - N 16 / 88. RY*( 1) C 12 1.22 1.54 0.039 7. BD ( 1) C 5 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 7. BD ( 1) C 5 - N 16 /135. BD*( 1) C 1 - H 3 1.23 1.16 0.034 7. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.55 0.95 0.020 7. BD ( 1) C 5 - N 16 /142. BD*( 1) C 8 - H 9 1.18 1.16 0.033 7. BD ( 1) C 5 - N 16 /147. BD*( 1) C 12 - H 14 1.19 1.16 0.033 7. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.57 0.95 0.021 8. BD ( 1) C 5 - O 17 /145. BD*( 1) C 8 - N 16 0.97 1.14 0.030 9. BD ( 1) C 8 - H 9 /140. BD*( 1) C 5 - N 16 2.59 0.73 0.040 10. BD ( 1) C 8 - H 10 /137. BD*( 1) C 1 - N 16 2.74 0.78 0.041 11. BD ( 1) C 8 - H 11 /149. BD*( 1) C 12 - N 16 2.69 0.78 0.041 12. BD ( 1) C 8 - N 16 / 27. RY*( 2) C 1 0.99 1.60 0.036 12. BD ( 1) C 8 - N 16 / 89. RY*( 2) C 12 1.01 1.59 0.036 12. BD ( 1) C 8 - N 16 /134. BD*( 1) C 1 - H 2 1.09 1.19 0.032 12. BD ( 1) C 8 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 12. BD ( 1) C 8 - N 16 /141. BD*( 1) C 5 - O 17 1.68 1.06 0.038 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 0.68 0.98 0.023 13. BD ( 1) C 12 - H 13 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.041 14. BD ( 1) C 12 - H 14 /140. BD*( 1) C 5 - N 16 2.62 0.72 0.040 15. BD ( 1) C 12 - H 15 /145. BD*( 1) C 8 - N 16 2.75 0.77 0.041 16. BD ( 1) C 12 - N 16 / 27. RY*( 2) C 1 0.93 1.60 0.034 16. BD ( 1) C 12 - N 16 / 48. RY*( 1) C 5 0.78 1.78 0.033 16. BD ( 1) C 12 - N 16 / 66. RY*( 1) C 8 0.86 1.60 0.033 16. BD ( 1) C 12 - N 16 /136. BD*( 1) C 1 - H 4 1.15 1.17 0.033 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.97 0.023 16. BD ( 1) C 12 - N 16 /138. BD*( 1) C 5 - H 6 0.77 1.16 0.027 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 8 - H 11 1.14 1.18 0.033 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 8 - N 16 0.66 0.97 0.023 17. BD ( 1) O 17 - H 18 / 48. RY*( 1) C 5 0.96 1.78 0.037 17. BD ( 1) O 17 - H 18 / 49. RY*( 2) C 5 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 5 - H 6 0.62 1.17 0.024 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 5 - H 7 1.85 1.18 0.042 17. BD ( 1) O 17 - H 18 /140. BD*( 1) C 5 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.57 10.79 0.070 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.54 10.76 0.068 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.51 10.76 0.066 19. CR ( 1) C 5 /118. RY*( 9) N 16 0.54 11.21 0.069 19. CR ( 1) C 5 /141. BD*( 1) C 5 - O 17 0.52 10.51 0.066 19. CR ( 1) C 5 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.068 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 0.52 10.76 0.067 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.52 10.76 0.067 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 0.61 10.80 0.073 21. CR ( 1) C 12 /117. RY*( 8) N 16 0.78 11.24 0.084 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.89 15.31 0.104 22. CR ( 1) N 16 / 68. RY*( 3) C 8 0.78 15.38 0.098 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.85 15.33 0.102 23. CR ( 1) O 17 / 48. RY*( 1) C 5 0.89 20.04 0.120 23. CR ( 1) O 17 / 49. RY*( 2) C 5 0.59 20.18 0.097 23. CR ( 1) O 17 / 50. RY*( 3) C 5 0.91 19.94 0.121 24. LP ( 1) O 17 / 48. RY*( 1) C 5 0.89 1.64 0.034 24. LP ( 1) O 17 / 49. RY*( 2) C 5 0.66 1.78 0.031 24. LP ( 1) O 17 / 50. RY*( 3) C 5 0.70 1.54 0.030 24. LP ( 1) O 17 / 51. RY*( 4) C 5 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /138. BD*( 1) C 5 - H 6 3.98 1.03 0.057 24. LP ( 1) O 17 /139. BD*( 1) C 5 - H 7 1.21 1.04 0.032 25. LP ( 2) O 17 / 48. RY*( 1) C 5 0.69 1.37 0.028 25. LP ( 2) O 17 / 49. RY*( 2) C 5 0.70 1.51 0.030 25. LP ( 2) O 17 / 53. RY*( 6) C 5 0.96 1.84 0.038 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.038 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.03 2.33 0.045 25. LP ( 2) O 17 /138. BD*( 1) C 5 - H 6 0.83 0.75 0.023 25. LP ( 2) O 17 /139. BD*( 1) C 5 - H 7 2.97 0.77 0.043 25. LP ( 2) O 17 /140. BD*( 1) C 5 - N 16 18.96 0.51 0.088 25. LP ( 2) O 17 /145. BD*( 1) C 8 - N 16 0.58 0.56 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99097 -0.70874 145(v) 2. BD ( 1) C 1 - H 3 1.99046 -0.70830 140(v) 3. BD ( 1) C 1 - H 4 1.99112 -0.71041 149(v) 4. BD ( 1) C 1 - N 16 1.98525 -0.90703 50(v),143(v),66(v),146(v) 89(v),149(g),145(g),139(v) 5. BD ( 1) C 5 - H 6 1.99025 -0.73190 149(v),120(v) 6. BD ( 1) C 5 - H 7 1.98441 -0.71933 137(v),150(v),120(v) 7. BD ( 1) C 5 - N 16 1.98194 -0.87663 67(v),135(v),88(v),147(v) 142(v),26(v),149(g),137(g) 121(v) 8. BD ( 1) C 5 - O 17 1.99697 -1.06963 145(v) 9. BD ( 1) C 8 - H 9 1.99029 -0.70906 140(v) 10. BD ( 1) C 8 - H 10 1.99060 -0.70996 137(v) 11. BD ( 1) C 8 - H 11 1.99083 -0.71068 149(v) 12. BD ( 1) C 8 - N 16 1.98455 -0.90897 141(v),134(v),89(v),148(v) 27(v),137(g),149(g) 13. BD ( 1) C 12 - H 13 1.99082 -0.70257 137(v) 14. BD ( 1) C 12 - H 14 1.99048 -0.70344 140(v) 15. BD ( 1) C 12 - H 15 1.99055 -0.69940 145(v) 16. BD ( 1) C 12 - N 16 1.98442 -0.89995 136(v),144(v),27(v),66(v) 48(v),138(v),137(g),145(g) 17. BD ( 1) O 17 - H 18 1.98889 -0.90666 139(v),48(v),49(v),138(v) 140(v) 18. CR ( 1) C 1 1.99946 -10.28733 36(v),40(v),44(v) 19. CR ( 1) C 5 1.99939 -10.36049 118(v),150(v),141(g) 20. CR ( 1) C 8 1.99946 -10.28937 76(v),80(v),84(v) 21. CR ( 1) C 12 1.99946 -10.28087 117(v),106(v),102(v),98(v) 22. CR ( 1) N 16 1.99949 -14.46990 28(v),90(v),68(v) 23. CR ( 1) O 17 1.99981 -19.16074 50(v),48(v),49(v) 24. LP ( 1) O 17 1.97911 -0.76070 138(v),139(v),48(v),51(v) 50(v),49(v),132(v) 25. LP ( 2) O 17 1.90250 -0.48931 140(v),139(v),131(v),130(v) 53(v),138(v),49(v),48(v) 145(r) 26. RY*( 1) C 1 0.00365 0.63235 27. RY*( 2) C 1 0.00306 0.69548 28. RY*( 3) C 1 0.00152 0.84194 29. RY*( 4) C 1 0.00035 0.93859 30. RY*( 5) C 1 0.00005 2.03180 31. RY*( 6) C 1 0.00002 1.90644 32. RY*( 7) C 1 0.00001 2.11763 33. RY*( 8) C 1 0.00001 1.99851 34. RY*( 9) C 1 0.00002 2.41900 35. RY*( 10) C 1 0.00000 3.62512 36. RY*( 1) H 2 0.00140 0.50186 37. RY*( 2) H 2 0.00006 2.17609 38. RY*( 3) H 2 0.00005 2.16882 39. RY*( 4) H 2 0.00000 2.75927 40. RY*( 1) H 3 0.00050 0.47121 41. RY*( 2) H 3 0.00005 2.16760 42. RY*( 3) H 3 0.00006 2.17386 43. RY*( 4) H 3 0.00000 2.77516 44. RY*( 1) H 4 0.00053 0.47111 45. RY*( 2) H 4 0.00006 2.16613 46. RY*( 3) H 4 0.00005 2.15215 47. RY*( 4) H 4 0.00001 2.78007 48. RY*( 1) C 5 0.00540 0.87618 49. RY*( 2) C 5 0.00513 1.01715 50. RY*( 3) C 5 0.00279 0.78211 51. RY*( 4) C 5 0.00163 1.69184 52. RY*( 5) C 5 0.00103 1.61664 53. RY*( 6) C 5 0.00064 1.34838 54. RY*( 7) C 5 0.00011 2.44969 55. RY*( 8) C 5 0.00002 1.89925 56. RY*( 9) C 5 0.00001 1.97054 57. RY*( 10) C 5 0.00000 3.38871 58. RY*( 1) H 6 0.00100 0.47099 59. RY*( 2) H 6 0.00008 2.13108 60. RY*( 3) H 6 0.00004 2.26077 61. RY*( 4) H 6 0.00001 2.76434 62. RY*( 1) H 7 0.00124 0.49075 63. RY*( 2) H 7 0.00006 2.17438 64. RY*( 3) H 7 0.00003 2.26205 65. RY*( 4) H 7 0.00001 2.75038 66. RY*( 1) C 8 0.00303 0.69878 67. RY*( 2) C 8 0.00297 0.69451 68. RY*( 3) C 8 0.00116 0.91414 69. RY*( 4) C 8 0.00027 0.85775 70. RY*( 5) C 8 0.00003 1.92747 71. RY*( 6) C 8 0.00002 2.02589 72. RY*( 7) C 8 0.00001 2.11959 73. RY*( 8) C 8 0.00001 1.96102 74. RY*( 9) C 8 0.00001 2.14759 75. RY*( 10) C 8 0.00000 3.86106 76. RY*( 1) H 9 0.00055 0.46943 77. RY*( 2) H 9 0.00005 2.17319 78. RY*( 3) H 9 0.00005 2.17110 79. RY*( 4) H 9 0.00000 2.77389 80. RY*( 1) H 10 0.00058 0.47841 81. RY*( 2) H 10 0.00005 2.16897 82. RY*( 3) H 10 0.00005 2.16806 83. RY*( 4) H 10 0.00000 2.76816 84. RY*( 1) H 11 0.00058 0.47412 85. RY*( 2) H 11 0.00005 2.17189 86. RY*( 3) H 11 0.00005 2.16502 87. RY*( 4) H 11 0.00000 2.76845 88. RY*( 1) C 12 0.00335 0.66786 89. RY*( 2) C 12 0.00310 0.68259 90. RY*( 3) C 12 0.00162 0.86295 91. RY*( 4) C 12 0.00031 0.96053 92. RY*( 5) C 12 0.00004 2.12412 93. RY*( 6) C 12 0.00002 1.95598 94. RY*( 7) C 12 0.00002 1.84085 95. RY*( 8) C 12 0.00001 2.25702 96. RY*( 9) C 12 0.00001 2.13502 97. RY*( 10) C 12 0.00000 3.79678 98. RY*( 1) H 13 0.00051 0.48212 99. RY*( 2) H 13 0.00006 2.18108 100. RY*( 3) H 13 0.00005 2.16641 101. RY*( 4) H 13 0.00000 2.78144 102. RY*( 1) H 14 0.00050 0.47660 103. RY*( 2) H 14 0.00006 2.17391 104. RY*( 3) H 14 0.00005 2.16333 105. RY*( 4) H 14 0.00000 2.78934 106. RY*( 1) H 15 0.00105 0.52396 107. RY*( 2) H 15 0.00007 2.19445 108. RY*( 3) H 15 0.00005 2.18592 109. RY*( 4) H 15 0.00001 2.75600 110. RY*( 1) N 16 0.00128 1.23641 111. RY*( 2) N 16 0.00086 1.22374 112. RY*( 3) N 16 0.00068 1.71520 113. RY*( 4) N 16 0.00065 1.77890 114. RY*( 5) N 16 0.00058 2.04097 115. RY*( 6) N 16 0.00055 2.11018 116. RY*( 7) N 16 0.00042 1.94879 117. RY*( 8) N 16 0.00029 0.96204 118. RY*( 9) N 16 0.00020 0.84753 119. RY*( 10) N 16 0.00001 3.81440 120. RY*( 1) O 17 0.00185 1.01121 121. RY*( 2) O 17 0.00125 0.92558 122. RY*( 3) O 17 0.00015 1.39466 123. RY*( 4) O 17 0.00006 1.01344 124. RY*( 5) O 17 0.00000 3.53808 125. RY*( 6) O 17 0.00001 2.20252 126. RY*( 7) O 17 0.00000 2.09123 127. RY*( 8) O 17 0.00001 1.86842 128. RY*( 9) O 17 0.00001 1.89791 129. RY*( 10) O 17 0.00000 2.13571 130. RY*( 1) H 18 0.00123 1.27811 131. RY*( 2) H 18 0.00081 1.83572 132. RY*( 3) H 18 0.00064 1.84240 133. RY*( 4) H 18 0.00001 2.71615 134. BD*( 1) C 1 - H 2 0.00662 0.28329 135. BD*( 1) C 1 - H 3 0.00477 0.28046 136. BD*( 1) C 1 - H 4 0.00504 0.27344 137. BD*( 1) C 1 - N 16 0.01906 0.07151 138. BD*( 1) C 5 - H 6 0.01893 0.26436 139. BD*( 1) C 5 - H 7 0.02207 0.27810 140. BD*( 1) C 5 - N 16 0.09003 0.01900 141. BD*( 1) C 5 - O 17 0.00724 0.14642 142. BD*( 1) C 8 - H 9 0.00457 0.28036 143. BD*( 1) C 8 - H 10 0.00520 0.27726 144. BD*( 1) C 8 - H 11 0.00514 0.27584 145. BD*( 1) C 8 - N 16 0.01703 0.07166 146. BD*( 1) C 12 - H 13 0.00475 0.28338 147. BD*( 1) C 12 - H 14 0.00457 0.28455 148. BD*( 1) C 12 - H 15 0.00648 0.29792 149. BD*( 1) C 12 - N 16 0.01839 0.07074 150. BD*( 1) O 17 - H 18 0.00587 0.28901 ------------------------------- Total Lewis 49.69148 ( 99.3830%) Valence non-Lewis 0.24578 ( 0.4916%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- 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,-0.4012188,1.50748605,0.14009658\H, 0,0.45607113,1.90929694,-0.39795349\H,0,-1.32394404,1.90208838,-0.2854 9408\H,0,-0.34493465,1.7655087,1.19892926\C,0,0.90492962,-0.57478546,0 .60299405\H,0,0.87324817,-0.33964819,1.67104838\H,0,0.82869323,-1.6540 7071,0.44951743\C,0,-1.57100426,-0.58122791,0.7337423\H,0,-2.49296526, -0.20439613,0.2905078\H,0,-1.53769706,-1.66778521,0.64411833\H,0,-1.52 060505,-0.29002938,1.78374092\C,0,-0.46469093,-0.35997356,-1.4638114\H ,0,-0.52696213,-1.44539873,-1.5488546\H,0,-1.35006303,0.10024552,-1.90 252925\H,0,0.43929925,0.0016622,-1.95098264\N,0,-0.40030562,0.00986271 ,-0.0021119\O,0,2.00460963,-0.08603882,-0.05935426\H,0,2.45702793,0.59 280348,0.45944011\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3947143\ RMSD=6.014e-09\Dipole=-0.5786619,0.3027476,0.5284765\Quadrupole=0.9165 976,-0.3036958,-0.6129018,2.071933,2.290826,0.2429023\PG=C01 [X(C4H12N 1O1)]\\@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 3 minutes 14.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 16:01:19 2013.