Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3 )3(CH2OH)\acc_N_cation_OH_OPT_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- Opt_OH_func_2 ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.40006 0.00972 0.00218 C 0.90502 -0.56416 -0.6129 H 0.87355 -0.30968 -1.6766 H 0.8289 -1.64611 -0.47893 C -1.57088 -0.56742 -0.74444 H -1.52185 -0.25455 -1.78825 H -1.53631 -1.65551 -0.67745 H -2.4927 -0.2006 -0.29254 C -0.46542 -0.38634 1.45717 H 0.43696 -0.03118 1.95207 H -0.52468 -1.47329 1.52287 H -1.35276 0.06359 1.90261 C -0.4008 1.50955 -0.11306 H 0.45633 1.90168 0.43233 H -0.34417 1.78615 -1.16715 H -1.3236 1.89645 0.31939 O 2.00458 -0.087 0.05803 H 2.45651 0.6013 -0.44855 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400061 0.009715 0.002184 2 6 0 0.905025 -0.564159 -0.612898 3 1 0 0.873549 -0.309683 -1.676605 4 1 0 0.828901 -1.646110 -0.478927 5 6 0 -1.570875 -0.567419 -0.744437 6 1 0 -1.521851 -0.254549 -1.788251 7 1 0 -1.536306 -1.655513 -0.677452 8 1 0 -2.492699 -0.200604 -0.292542 9 6 0 -0.465416 -0.386335 1.457173 10 1 0 0.436958 -0.031185 1.952075 11 1 0 -0.524683 -1.473292 1.522872 12 1 0 -1.352756 0.063590 1.902611 13 6 0 -0.400800 1.509547 -0.113058 14 1 0 0.456326 1.901683 0.432329 15 1 0 -0.344171 1.786154 -1.167151 16 1 0 -1.323598 1.896446 0.319392 17 8 0 2.004582 -0.087005 0.058029 18 1 0 2.456508 0.601298 -0.448552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552710 0.000000 3 H 2.131298 1.094176 0.000000 4 H 2.117445 1.092868 1.795122 0.000000 5 C 1.503773 2.479394 2.628797 2.644427 0.000000 6 H 2.129297 2.714229 2.398634 3.029324 1.090798 7 H 2.127426 2.674943 2.935467 2.373542 1.090702 8 H 2.123730 3.432102 3.641312 3.627292 1.090193 9 C 1.509344 2.488960 3.408704 2.647786 2.470205 10 H 2.122345 2.661247 3.665445 2.944719 3.404426 11 H 2.127752 2.726188 3.680447 2.422654 2.656277 12 H 2.126535 3.437939 4.231613 3.654370 2.729947 13 C 1.504253 2.501055 2.716291 3.406493 2.466070 14 H 2.120841 2.715549 3.084123 3.681852 3.404525 15 H 2.127488 2.718760 2.476876 3.691908 2.687527 16 H 2.124452 3.448261 3.698441 4.221406 2.695090 17 O 2.407235 1.373625 2.082733 2.025181 3.695760 18 H 2.951799 1.947408 2.200854 2.775044 4.203958 6 7 8 9 10 6 H 0.000000 7 H 1.787955 0.000000 8 H 1.783984 1.783144 0.000000 9 C 3.415581 2.704485 2.684376 0.000000 10 H 4.228104 3.666964 3.694577 1.088733 0.000000 11 H 3.666498 2.428581 2.964548 1.090552 1.785677 12 H 3.708405 3.105757 2.487562 1.090055 1.792904 13 C 2.678630 3.409621 2.707928 2.462553 2.709330 14 H 3.673350 4.225617 3.693481 2.671131 2.458858 15 H 2.436630 3.675060 3.054230 3.409030 3.693569 16 H 3.017987 3.695316 2.477677 2.691118 3.079119 17 O 3.984037 3.941958 4.512354 2.854486 2.459262 18 H 4.284227 4.592184 5.016177 3.625582 3.200253 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 3.404253 2.657054 0.000000 14 H 3.679962 2.968686 1.088983 0.000000 15 H 4.229988 3.661682 1.091252 1.792339 0.000000 16 H 3.666301 2.422147 1.090074 1.783511 1.783607 17 O 3.234924 3.833651 2.892077 2.547956 3.244446 18 H 4.132545 4.508612 3.016899 2.543163 3.124751 16 17 18 16 H 0.000000 17 O 3.883191 0.000000 18 H 4.068949 0.966759 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 7 0 -0.400061 0.009715 0.002184 2 6 0 0.905025 -0.564159 -0.612898 3 1 0 0.873549 -0.309683 -1.676605 4 1 0 0.828901 -1.646110 -0.478927 5 6 0 -1.570875 -0.567419 -0.744437 6 1 0 -1.521851 -0.254549 -1.788251 7 1 0 -1.536306 -1.655513 -0.677452 8 1 0 -2.492699 -0.200604 -0.292542 9 6 0 -0.465416 -0.386335 1.457173 10 1 0 0.436958 -0.031185 1.952075 11 1 0 -0.524683 -1.473292 1.522872 12 1 0 -1.352756 0.063590 1.902611 13 6 0 -0.400800 1.509547 -0.113058 14 1 0 0.456326 1.901683 0.432329 15 1 0 -0.344171 1.786154 -1.167151 16 1 0 -1.323598 1.896446 0.319392 17 8 0 2.004582 -0.087005 0.058029 18 1 0 2.456508 0.601298 -0.448552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528461 2.6804133 2.6738724 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9082269630 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707175 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 -- -19.35128 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40422 -1.24406 -1.17542 -0.92492 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69723 Alpha occ. eigenvalues -- -0.66945 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57758 -0.57478 -0.57244 -0.52928 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09724 -0.06801 -0.06442 -0.06156 Alpha virt. eigenvalues -- -0.05045 -0.02878 -0.02504 -0.01879 -0.01196 Alpha virt. eigenvalues -- 0.00021 0.00604 0.01061 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29049 0.29678 0.30075 Alpha virt. eigenvalues -- 0.31338 0.33230 0.37271 0.42197 0.43039 Alpha virt. eigenvalues -- 0.46485 0.53796 0.54786 0.56261 0.58445 Alpha virt. eigenvalues -- 0.59618 0.62400 0.64448 0.66462 0.66779 Alpha virt. eigenvalues -- 0.68398 0.69451 0.70824 0.72210 0.73160 Alpha virt. eigenvalues -- 0.74010 0.74216 0.75662 0.77512 0.78094 Alpha virt. eigenvalues -- 0.83373 0.89920 0.99079 1.03817 1.06078 Alpha virt. eigenvalues -- 1.19268 1.26016 1.26817 1.27810 1.30650 Alpha virt. eigenvalues -- 1.31474 1.42937 1.43201 1.55180 1.60225 Alpha virt. eigenvalues -- 1.60796 1.62966 1.63724 1.64976 1.65621 Alpha virt. eigenvalues -- 1.68966 1.69924 1.72328 1.82400 1.82522 Alpha virt. eigenvalues -- 1.83681 1.85774 1.86328 1.87874 1.89289 Alpha virt. eigenvalues -- 1.90826 1.91286 1.91723 1.93148 1.93500 Alpha virt. eigenvalues -- 2.05326 2.11110 2.11932 2.14373 2.20430 Alpha virt. eigenvalues -- 2.22423 2.23115 2.27105 2.39920 2.40656 Alpha virt. eigenvalues -- 2.41751 2.44843 2.45106 2.46126 2.47683 Alpha virt. eigenvalues -- 2.48935 2.50535 2.53004 2.63699 2.66905 Alpha virt. eigenvalues -- 2.68466 2.70196 2.73455 2.74436 2.74778 Alpha virt. eigenvalues -- 2.76838 2.81849 2.97619 3.03962 3.04950 Alpha virt. eigenvalues -- 3.06832 3.21016 3.22185 3.22352 3.23881 Alpha virt. eigenvalues -- 3.25582 3.28284 3.31120 3.33346 3.79756 Alpha virt. eigenvalues -- 3.98784 4.31201 4.33470 4.34010 4.34737 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35128 -14.63752 -10.47074 -10.41272 -10.41094 1 1 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 2 2S 0.00002 0.03469 0.00007 0.00023 0.00027 3 2PX 0.00005 -0.00011 0.00004 -0.00001 0.00000 4 2PY 0.00005 0.00003 -0.00001 0.00000 0.00001 5 2PZ 0.00000 0.00001 -0.00001 -0.00001 -0.00001 6 3S 0.00036 0.00355 0.00141 0.00064 0.00046 7 3PX -0.00021 0.00009 0.00098 -0.00039 -0.00011 8 3PY -0.00044 0.00002 -0.00056 -0.00026 0.00061 9 3PZ 0.00001 0.00005 -0.00052 -0.00029 0.00005 10 4XX -0.00006 -0.00837 -0.00023 -0.00024 0.00002 11 4YY 0.00001 -0.00836 -0.00011 -0.00005 -0.00042 12 4ZZ 0.00002 -0.00836 -0.00011 -0.00009 0.00004 13 4XY -0.00001 0.00000 0.00010 -0.00016 0.00000 14 4XZ 0.00001 0.00000 0.00011 -0.00020 0.00000 15 4YZ -0.00001 0.00000 -0.00003 -0.00010 0.00004 16 2 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 17 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 18 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00004 19 2PY 0.00006 0.00009 0.00065 0.00002 -0.00015 20 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 21 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 22 3PX -0.00092 0.00007 0.00155 -0.00163 -0.00001 23 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 24 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00002 25 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 26 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 27 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 28 4XY 0.00002 -0.00010 0.00019 -0.00001 -0.00007 29 4XZ 0.00006 -0.00010 0.00020 -0.00002 0.00002 30 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 31 3 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 32 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 33 3PX 0.00001 0.00004 -0.00007 0.00008 -0.00001 34 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 35 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 36 4 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 37 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 38 3PX -0.00004 0.00004 -0.00008 0.00009 0.00000 39 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 40 3PZ 0.00001 -0.00003 0.00007 0.00006 -0.00002 41 5 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 42 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 43 2PX 0.00000 0.00022 -0.00011 0.00071 0.00000 44 2PY -0.00001 0.00011 0.00004 0.00032 -0.00013 45 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 46 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 47 3PX -0.00036 -0.00002 0.00102 -0.00111 0.00019 48 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 49 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00003 50 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 51 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 52 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 53 4XY 0.00000 0.00009 -0.00002 -0.00005 0.00008 54 4XZ -0.00002 0.00011 -0.00002 -0.00007 0.00002 55 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 56 6 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 57 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 58 3PX 0.00001 -0.00004 -0.00007 0.00007 0.00000 59 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 60 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 61 7 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 62 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 63 3PX 0.00001 -0.00004 -0.00006 0.00006 -0.00001 64 3PY 0.00000 -0.00004 0.00000 -0.00017 0.00002 65 3PZ -0.00001 -0.00002 0.00003 0.00004 0.00000 66 8 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 67 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 68 3PX 0.00000 -0.00005 0.00002 -0.00010 -0.00002 69 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 70 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 71 9 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 72 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 73 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 74 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 75 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 76 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 77 3PX 0.00015 -0.00006 0.00121 -0.00104 0.00005 78 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 79 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00020 80 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 81 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 82 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 83 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 84 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 85 4YZ 0.00001 -0.00007 0.00000 0.00002 -0.00010 86 10 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 87 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 88 3PX 0.00002 0.00001 -0.00005 -0.00002 0.00002 89 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 90 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 91 11 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 92 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 93 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 94 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 95 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 96 12 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 97 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 98 3PX -0.00002 -0.00001 0.00003 0.00006 -0.00002 99 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 100 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 101 13 C 1S 0.00001 0.00000 -0.00018 -0.00275 0.99298 102 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 103 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 104 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 105 2PZ 0.00001 0.00002 0.00007 0.00007 0.00002 106 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 107 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 108 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 109 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00011 110 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 111 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 112 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00881 113 4XY -0.00002 0.00001 -0.00008 0.00008 0.00000 114 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 115 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 116 14 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 117 2S -0.00010 -0.00001 -0.00040 0.00060 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3S 0.00000 0.00001 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000 138 3PY 0.00000 -0.00018 0.00000 0.00000 0.00000 139 3PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 147 2S 0.00002 -0.00004 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21327 127 2S 0.09061 0.09847 128 3PX 0.00000 0.00000 0.00038 129 3PY 0.00000 0.00000 0.00000 0.00015 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00002 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07482 132 2S -0.04100 0.49913 133 2PX 0.00000 0.00000 0.62615 134 2PY 0.00000 0.00000 0.00000 0.69471 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70744 136 3S -0.03921 0.42870 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.18641 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21772 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22773 140 4XX -0.00053 -0.00038 0.00000 0.00000 0.00000 141 4YY -0.00043 -0.00382 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00627 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00140 0.02282 0.01817 0.04602 0.02666 147 2S 0.00037 -0.00623 0.00450 0.01272 0.00725 148 3PX -0.00010 0.00122 0.00028 0.00320 0.00112 149 3PY -0.00028 0.00372 0.00289 -0.00034 0.00322 150 3PZ -0.00018 0.00231 0.00085 0.00302 -0.00004 136 137 138 139 140 136 3S 0.71555 137 3PX 0.00000 0.23321 138 3PY 0.00000 0.00000 0.28045 139 3PZ 0.00000 0.00000 0.00000 0.29396 140 4XX -0.00094 0.00000 0.00000 0.00000 0.00092 141 4YY -0.00543 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.01746 0.00000 0.00000 0.00000 -0.00011 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01752 0.01394 0.04806 0.03400 -0.00158 147 2S -0.03457 0.00548 0.02258 0.01540 -0.00121 148 3PX 0.00048 0.00159 0.00153 0.00045 -0.00001 149 3PY 0.00242 0.00130 0.00033 0.00154 -0.00013 150 3PZ 0.00238 0.00013 0.00127 0.00120 -0.00004 141 142 143 144 145 141 4YY 0.00066 142 4ZZ 0.00000 0.00308 143 4XY 0.00000 0.00000 0.00067 144 4XZ 0.00000 0.00000 0.00000 0.00133 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 146 18 H 1S 0.00148 0.00218 0.00013 0.00038 0.00302 147 2S 0.00150 0.00205 0.00000 0.00004 0.00030 148 3PX 0.00002 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00023 0.00005 0.00006 0.00002 150 3PZ 0.00006 0.00005 0.00000 -0.00001 -0.00002 146 147 148 149 150 146 18 H 1S 0.20486 147 2S 0.05972 0.04942 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00136 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 Gross orbital populations: 1 1 1 N 1S 1.99181 2 2S 0.78156 3 2PX 0.82653 4 2PY 0.81909 5 2PZ 0.82317 6 3S 0.89035 7 3PX 0.41246 8 3PY 0.41516 9 3PZ 0.42261 10 4XX -0.00364 11 4YY -0.00225 12 4ZZ -0.00288 13 4XY 0.00953 14 4XZ 0.01031 15 4YZ 0.00914 16 2 C 1S 1.99218 17 2S 0.70328 18 2PX 0.56218 19 2PY 0.73559 20 2PZ 0.70984 21 3S 0.48662 22 3PX 0.09296 23 3PY 0.28168 24 3PZ 0.21801 25 4XX 0.00598 26 4YY -0.00311 27 4ZZ -0.00250 28 4XY 0.01433 29 4XZ 0.01654 30 4YZ 0.00626 31 3 H 1S 0.53552 32 2S 0.29274 33 3PX 0.00128 34 3PY 0.00210 35 3PZ 0.00805 36 4 H 1S 0.53481 37 2S 0.27939 38 3PX 0.00105 39 3PY 0.00821 40 3PZ 0.00182 41 5 C 1S 1.99207 42 2S 0.69367 43 2PX 0.64387 44 2PY 0.73588 45 2PZ 0.71535 46 3S 0.60571 47 3PX 0.20785 48 3PY 0.31553 49 3PZ 0.28999 50 4XX -0.00576 51 4YY -0.00675 52 4ZZ -0.00744 53 4XY 0.00629 54 4XZ 0.00905 55 4YZ 0.00427 56 6 H 1S 0.52618 57 2S 0.28457 58 3PX 0.00175 59 3PY 0.00248 60 3PZ 0.00766 61 7 H 1S 0.52562 62 2S 0.28175 63 3PX 0.00177 64 3PY 0.00810 65 3PZ 0.00204 66 8 H 1S 0.52452 67 2S 0.27958 68 3PX 0.00647 69 3PY 0.00264 70 3PZ 0.00280 71 9 C 1S 1.99208 72 2S 0.69438 73 2PX 0.77103 74 2PY 0.74925 75 2PZ 0.57255 76 3S 0.60797 77 3PX 0.35288 78 3PY 0.33149 79 3PZ 0.13183 80 4XX -0.00827 81 4YY -0.00688 82 4ZZ -0.00271 83 4XY 0.00423 84 4XZ 0.00747 85 4YZ 0.00550 86 10 H 1S 0.52186 87 2S 0.26507 88 3PX 0.00658 89 3PY 0.00266 90 3PZ 0.00296 91 11 H 1S 0.52651 92 2S 0.28606 93 3PX 0.00235 94 3PY 0.00799 95 3PZ 0.00153 96 12 H 1S 0.52614 97 2S 0.28512 98 3PX 0.00597 99 3PY 0.00304 100 3PZ 0.00286 101 13 C 1S 1.99207 102 2S 0.69351 103 2PX 0.76699 104 2PY 0.56677 105 2PZ 0.76094 106 3S 0.60593 107 3PX 0.36042 108 3PY 0.11908 109 3PZ 0.34320 110 4XX -0.00845 111 4YY -0.00103 112 4ZZ -0.00783 113 4XY 0.00617 114 4XZ 0.00564 115 4YZ 0.00517 116 14 H 1S 0.52467 117 2S 0.28118 118 3PX 0.00588 119 3PY 0.00247 120 3PZ 0.00370 121 15 H 1S 0.52685 122 2S 0.29061 123 3PX 0.00232 124 3PY 0.00206 125 3PZ 0.00745 126 16 H 1S 0.52474 127 2S 0.27899 128 3PX 0.00624 129 3PY 0.00249 130 3PZ 0.00313 131 17 O 1S 1.99240 132 2S 0.89613 133 2PX 0.92171 134 2PY 0.99787 135 2PZ 1.01410 136 3S 0.97696 137 3PX 0.50602 138 3PY 0.57464 139 3PZ 0.60587 140 4XX 0.00322 141 4YY -0.00687 142 4ZZ -0.00986 143 4XY 0.00272 144 4XZ 0.00747 145 4YZ 0.00591 146 18 H 1S 0.48414 147 2S 0.12164 148 3PX 0.01144 149 3PY 0.01638 150 3PZ 0.01198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962922 0.165862 -0.039525 -0.048958 0.232369 -0.029727 2 C 0.165862 4.733982 0.386358 0.402649 -0.035592 -0.003346 3 H -0.039525 0.386358 0.556316 -0.033442 0.000326 0.003942 4 H -0.048958 0.402649 -0.033442 0.530500 -0.000506 -0.000398 5 C 0.232369 -0.035592 0.000326 -0.000506 4.920473 0.389137 6 H -0.029727 -0.003346 0.003942 -0.000398 0.389137 0.506252 7 H -0.029921 -0.002555 -0.000734 0.004627 0.389734 -0.023640 8 H -0.027543 0.002799 -0.000068 -0.000247 0.391295 -0.023206 9 C 0.234225 -0.039797 0.004341 -0.004799 -0.043569 0.003940 10 H -0.028627 -0.005795 0.000337 -0.000241 0.003707 -0.000182 11 H -0.030271 -0.002218 -0.000023 0.003716 -0.002714 0.000042 12 H -0.029290 0.003542 -0.000158 -0.000042 -0.003290 -0.000009 13 C 0.225051 -0.033160 -0.005392 0.004593 -0.042119 -0.003087 14 H -0.032496 -0.003741 0.000187 0.000224 0.004100 0.000036 15 H -0.030483 -0.002091 0.003614 -0.000034 -0.003162 0.003266 16 H -0.028513 0.003680 -0.000040 -0.000144 -0.002643 -0.000388 17 O -0.062594 0.274764 -0.025118 -0.037680 0.002113 0.000026 18 H 0.000481 -0.025487 -0.011230 0.005452 -0.000083 -0.000013 7 8 9 10 11 12 1 N -0.029921 -0.027543 0.234225 -0.028627 -0.030271 -0.029290 2 C -0.002555 0.002799 -0.039797 -0.005795 -0.002218 0.003542 3 H -0.000734 -0.000068 0.004341 0.000337 -0.000023 -0.000158 4 H 0.004627 -0.000247 -0.004799 -0.000241 0.003716 -0.000042 5 C 0.389734 0.391295 -0.043569 0.003707 -0.002714 -0.003290 6 H -0.023640 -0.023206 0.003940 -0.000182 0.000042 -0.000009 7 H 0.501428 -0.023140 -0.003424 0.000017 0.003255 -0.000320 8 H -0.023140 0.496944 -0.002436 0.000007 -0.000520 0.003098 9 C -0.003424 -0.002436 4.938294 0.389119 0.389068 0.391113 10 H 0.000017 0.000007 0.389119 0.474002 -0.021558 -0.022292 11 H 0.003255 -0.000520 0.389068 -0.021558 0.506173 -0.024010 12 H -0.000320 0.003098 0.391113 -0.022292 -0.024010 0.505051 13 C 0.004072 -0.003455 -0.046604 -0.003008 0.003874 -0.003235 14 H -0.000187 -0.000054 -0.002800 0.003212 0.000042 -0.000539 15 H 0.000003 -0.000342 0.003936 0.000014 -0.000202 0.000049 16 H 0.000011 0.002949 -0.003366 -0.000306 0.000018 0.003392 17 O 0.000045 -0.000081 -0.004477 0.011016 -0.000239 0.000073 18 H 0.000004 0.000003 0.000025 -0.000289 0.000003 -0.000005 13 14 15 16 17 18 1 N 0.225051 -0.032496 -0.030483 -0.028513 -0.062594 0.000481 2 C -0.033160 -0.003741 -0.002091 0.003680 0.274764 -0.025487 3 H -0.005392 0.000187 0.003614 -0.000040 -0.025118 -0.011230 4 H 0.004593 0.000224 -0.000034 -0.000144 -0.037680 0.005452 5 C -0.042119 0.004100 -0.003162 -0.002643 0.002113 -0.000083 6 H -0.003087 0.000036 0.003266 -0.000388 0.000026 -0.000013 7 H 0.004072 -0.000187 0.000003 0.000011 0.000045 0.000004 8 H -0.003455 -0.000054 -0.000342 0.002949 -0.000081 0.000003 9 C -0.046604 -0.002800 0.003936 -0.003366 -0.004477 0.000025 10 H -0.003008 0.003212 0.000014 -0.000306 0.011016 -0.000289 11 H 0.003874 0.000042 -0.000202 0.000018 -0.000239 0.000003 12 H -0.003235 -0.000539 0.000049 0.003392 0.000073 -0.000005 13 C 4.942818 0.386640 0.387537 0.392153 -0.000071 0.001976 14 H 0.386640 0.498259 -0.023881 -0.021883 0.010576 0.000197 15 H 0.387537 -0.023881 0.514780 -0.023189 -0.000483 -0.000044 16 H 0.392153 -0.021883 -0.023189 0.493689 0.000204 -0.000018 17 O -0.000071 0.010576 -0.000483 0.000204 8.022604 0.297594 18 H 0.001976 0.000197 -0.000044 -0.000018 0.297594 0.377023 Mulliken charges: 1 1 N -0.402961 2 C 0.180145 3 H 0.160309 4 H 0.174730 5 C -0.199578 6 H 0.177353 7 H 0.180723 8 H 0.183998 9 C -0.202790 10 H 0.200868 11 H 0.175562 12 H 0.176872 13 C -0.208583 14 H 0.182107 15 H 0.170711 16 H 0.184395 17 O -0.488272 18 H 0.354409 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402961 2 C 0.515183 5 C 0.342496 9 C 0.350513 13 C 0.328631 17 O -0.133863 Electronic spatial extent (au): = 608.4670 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4723 Y= 0.7929 Z= -1.3285 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4204 YY= -30.0436 ZZ= -30.4823 XY= 2.8410 XZ= -3.0313 YZ= -0.3196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2284 YY= -0.3949 ZZ= -0.8335 XY= 2.8410 XZ= -3.0313 YZ= -0.3196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8127 YYY= 1.2286 ZZZ= 0.5262 XYY= 1.7007 XXY= 7.7854 XXZ= -7.8054 XZZ= 0.7695 YZZ= -0.3595 YYZ= -0.6102 XYZ= -1.4728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3003 YYYY= -175.1563 ZZZZ= -176.0760 XXXY= 22.9699 XXXZ= -16.1203 YYYX= 1.3515 YYYZ= -0.8907 ZZZX= -1.9168 ZZZY= -3.3828 XXYY= -82.0845 XXZZ= -82.6778 YYZZ= -62.5822 XXYZ= 1.0216 YYXZ= -1.2821 ZZXY= 1.5998 N-N= 2.849082269630D+02 E-N=-1.231902420079D+03 KE= 2.866401882642D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351283 29.027822 2 O -14.637524 21.960082 3 O -10.470740 15.888911 4 O -10.412724 15.883936 5 O -10.410939 15.883877 6 O -10.404222 15.883936 7 O -1.244057 2.353985 8 O -1.175415 1.984496 9 O -0.924923 1.422312 10 O -0.919499 1.421102 11 O -0.903890 1.626844 12 O -0.803290 1.580091 13 O -0.734594 1.536233 14 O -0.708031 1.244301 15 O -0.697230 1.266509 16 O -0.669454 1.337241 17 O -0.635634 1.333511 18 O -0.603442 1.141957 19 O -0.594834 1.252826 20 O -0.583683 1.358560 21 O -0.577584 1.185379 22 O -0.574783 1.227047 23 O -0.572436 1.230883 24 O -0.529279 2.013986 25 O -0.487631 2.274265 26 V -0.124595 1.110170 27 V -0.097235 1.335618 28 V -0.068010 1.403528 29 V -0.064420 1.357394 30 V -0.061563 1.747186 31 V -0.050453 1.449652 32 V -0.028783 1.350371 33 V -0.025044 1.387995 34 V -0.018795 1.511492 35 V -0.011960 1.091248 36 V 0.000210 1.312385 37 V 0.006040 1.112248 38 V 0.010610 1.308850 39 V 0.023067 1.305784 40 V 0.037361 1.154939 41 V 0.046710 1.134587 42 V 0.074873 1.979645 43 V 0.290495 1.712161 44 V 0.296777 1.832711 45 V 0.300749 1.836982 46 V 0.313385 1.716545 47 V 0.332304 2.453634 48 V 0.372714 2.480510 49 V 0.421973 1.880020 50 V 0.430391 1.804190 51 V 0.464847 1.872785 52 V 0.537961 2.608561 53 V 0.547862 2.596179 54 V 0.562613 2.770538 55 V 0.584448 2.220940 56 V 0.596184 2.354221 57 V 0.624001 2.256605 58 V 0.644479 2.400676 59 V 0.664623 2.330389 60 V 0.667788 2.386676 61 V 0.683984 2.185520 62 V 0.694511 2.309045 63 V 0.708238 2.312281 64 V 0.722097 2.207693 65 V 0.731602 2.517849 66 V 0.740102 2.493046 67 V 0.742161 2.439816 68 V 0.756618 2.544418 69 V 0.775121 2.530917 70 V 0.780945 2.531487 71 V 0.833735 2.829714 72 V 0.899196 3.144212 73 V 0.990788 2.653977 74 V 1.038167 2.401580 75 V 1.060778 2.419635 76 V 1.192675 2.555560 77 V 1.260160 2.474488 78 V 1.268169 2.487842 79 V 1.278097 2.570795 80 V 1.306499 2.569971 81 V 1.314737 2.586312 82 V 1.429368 2.723950 83 V 1.432014 2.726721 84 V 1.551801 3.181235 85 V 1.602252 3.023884 86 V 1.607963 3.089023 87 V 1.629661 3.177830 88 V 1.637238 3.129364 89 V 1.649755 3.207936 90 V 1.656213 2.979822 91 V 1.689661 3.239582 92 V 1.699242 3.457144 93 V 1.723285 3.259417 94 V 1.824002 2.908405 95 V 1.825219 3.009182 96 V 1.836807 2.911437 97 V 1.857742 3.311990 98 V 1.863279 3.238887 99 V 1.878736 3.248375 100 V 1.892892 3.427267 101 V 1.908265 3.284402 102 V 1.912855 3.223163 103 V 1.917233 3.302085 104 V 1.931481 3.177068 105 V 1.935000 3.318152 106 V 2.053259 3.507375 107 V 2.111099 3.442302 108 V 2.119317 3.458618 109 V 2.143726 3.476831 110 V 2.204301 3.393099 111 V 2.224233 3.407297 112 V 2.231154 3.433780 113 V 2.271049 3.528832 114 V 2.399197 3.662585 115 V 2.406562 3.749659 116 V 2.417507 3.647143 117 V 2.448430 3.593920 118 V 2.451063 3.622899 119 V 2.461262 3.715378 120 V 2.476827 3.640188 121 V 2.489352 3.754868 122 V 2.505353 3.879015 123 V 2.530038 3.877379 124 V 2.636986 4.286667 125 V 2.669051 3.798087 126 V 2.684655 3.958276 127 V 2.701958 3.959724 128 V 2.734548 4.104663 129 V 2.744361 4.158781 130 V 2.747785 4.175981 131 V 2.768382 4.278178 132 V 2.818485 4.288239 133 V 2.976192 4.922266 134 V 3.039621 4.970608 135 V 3.049500 4.958376 136 V 3.068318 5.015980 137 V 3.210163 5.058704 138 V 3.221853 5.096192 139 V 3.223522 5.208724 140 V 3.238806 5.190549 141 V 3.255821 5.142176 142 V 3.282842 5.637874 143 V 3.311202 5.197494 144 V 3.333463 5.346667 145 V 3.797565 9.892404 146 V 3.987837 10.414553 147 V 4.312006 10.166107 148 V 4.334697 10.116057 149 V 4.340097 10.137268 150 V 4.347366 10.183592 Total kinetic energy from orbitals= 2.866401882642D+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: Opt_OH_func_2 Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99949 -14.46976 2 N 1 S Val( 2S) 1.27219 -0.81621 3 N 1 S Ryd( 3S) 0.00100 1.51661 4 N 1 S Ryd( 4S) 0.00003 3.90284 5 N 1 px Val( 2p) 1.35129 -0.49133 6 N 1 px Ryd( 3p) 0.00048 0.78589 7 N 1 py Val( 2p) 1.34179 -0.48967 8 N 1 py Ryd( 3p) 0.00061 0.80144 9 N 1 pz Val( 2p) 1.34972 -0.48996 10 N 1 pz Ryd( 3p) 0.00060 0.80495 11 N 1 dxy Ryd( 3d) 0.00082 1.89488 12 N 1 dxz Ryd( 3d) 0.00094 1.96106 13 N 1 dyz Ryd( 3d) 0.00078 1.84141 14 N 1 dx2y2 Ryd( 3d) 0.00091 2.09289 15 N 1 dz2 Ryd( 3d) 0.00095 2.08353 16 C 2 S Cor( 1S) 1.99939 -10.36052 17 C 2 S Val( 2S) 1.01814 -0.45914 18 C 2 S Ryd( 3S) 0.00457 1.04921 19 C 2 S Ryd( 4S) 0.00008 4.14404 20 C 2 px Val( 2p) 0.67557 -0.26021 21 C 2 px Ryd( 3p) 0.00604 0.44328 22 C 2 py Val( 2p) 1.12817 -0.30097 23 C 2 py Ryd( 3p) 0.00346 0.54326 24 C 2 pz Val( 2p) 1.06330 -0.28886 25 C 2 pz Ryd( 3p) 0.00470 0.56232 26 C 2 dxy Ryd( 3d) 0.00160 1.95349 27 C 2 dxz Ryd( 3d) 0.00176 2.00756 28 C 2 dyz Ryd( 3d) 0.00088 1.94046 29 C 2 dx2y2 Ryd( 3d) 0.00228 2.17350 30 C 2 dz2 Ryd( 3d) 0.00159 2.26516 31 H 3 S Val( 1S) 0.76103 -0.11533 32 H 3 S Ryd( 2S) 0.00098 0.45769 33 H 3 px Ryd( 2p) 0.00006 2.15283 34 H 3 py Ryd( 2p) 0.00007 2.23115 35 H 3 pz Ryd( 2p) 0.00045 2.79201 36 H 4 S Val( 1S) 0.74920 -0.09727 37 H 4 S Ryd( 2S) 0.00119 0.46588 38 H 4 px Ryd( 2p) 0.00004 2.15525 39 H 4 py Ryd( 2p) 0.00047 2.81715 40 H 4 pz Ryd( 2p) 0.00006 2.24648 41 C 5 S Cor( 1S) 1.99946 -10.28951 42 C 5 S Val( 2S) 1.11157 -0.47377 43 C 5 S Ryd( 3S) 0.00117 1.11090 44 C 5 S Ryd( 4S) 0.00002 4.13713 45 C 5 px Val( 2p) 0.98838 -0.27740 46 C 5 px Ryd( 3p) 0.00304 0.45117 47 C 5 py Val( 2p) 1.21463 -0.29492 48 C 5 py Ryd( 3p) 0.00308 0.50610 49 C 5 pz Val( 2p) 1.16397 -0.29064 50 C 5 pz Ryd( 3p) 0.00309 0.49388 51 C 5 dxy Ryd( 3d) 0.00062 1.99295 52 C 5 dxz Ryd( 3d) 0.00088 2.06798 53 C 5 dyz Ryd( 3d) 0.00047 1.98649 54 C 5 dx2y2 Ryd( 3d) 0.00095 2.24738 55 C 5 dz2 Ryd( 3d) 0.00083 2.24556 56 H 6 S Val( 1S) 0.73251 -0.09409 57 H 6 S Ryd( 2S) 0.00058 0.47720 58 H 6 px Ryd( 2p) 0.00006 2.12767 59 H 6 py Ryd( 2p) 0.00007 2.20613 60 H 6 pz Ryd( 2p) 0.00038 2.77364 61 H 7 S Val( 1S) 0.73009 -0.09190 62 H 7 S Ryd( 2S) 0.00058 0.47974 63 H 7 px Ryd( 2p) 0.00006 2.12310 64 H 7 py Ryd( 2p) 0.00039 2.83070 65 H 7 pz Ryd( 2p) 0.00005 2.15513 66 H 8 S Val( 1S) 0.72511 -0.08820 67 H 8 S Ryd( 2S) 0.00055 0.47398 68 H 8 px Ryd( 2p) 0.00033 2.62535 69 H 8 py Ryd( 2p) 0.00008 2.23304 70 H 8 pz Ryd( 2p) 0.00009 2.26035 71 C 9 S Cor( 1S) 1.99946 -10.28108 72 C 9 S Val( 2S) 1.11569 -0.46701 73 C 9 S Ryd( 3S) 0.00133 1.11955 74 C 9 S Ryd( 4S) 0.00002 4.14314 75 C 9 px Val( 2p) 1.29232 -0.29196 76 C 9 px Ryd( 3p) 0.00333 0.53696 77 C 9 py Val( 2p) 1.25028 -0.28967 78 C 9 py Ryd( 3p) 0.00318 0.52455 79 C 9 pz Val( 2p) 0.81862 -0.25653 80 C 9 pz Ryd( 3p) 0.00343 0.41696 81 C 9 dxy Ryd( 3d) 0.00050 2.07954 82 C 9 dxz Ryd( 3d) 0.00057 2.14117 83 C 9 dyz Ryd( 3d) 0.00047 1.94876 84 C 9 dx2y2 Ryd( 3d) 0.00086 2.29484 85 C 9 dz2 Ryd( 3d) 0.00132 2.10942 86 H 10 S Val( 1S) 0.71598 -0.06911 87 H 10 S Ryd( 2S) 0.00104 0.50177 88 H 10 px Ryd( 2p) 0.00030 2.63810 89 H 10 py Ryd( 2p) 0.00007 2.25181 90 H 10 pz Ryd( 2p) 0.00015 2.27391 91 H 11 S Val( 1S) 0.73334 -0.08691 92 H 11 S Ryd( 2S) 0.00050 0.48621 93 H 11 px Ryd( 2p) 0.00006 2.18258 94 H 11 py Ryd( 2p) 0.00038 2.83618 95 H 11 pz Ryd( 2p) 0.00006 2.11081 96 H 12 S Val( 1S) 0.73254 -0.08633 97 H 12 S Ryd( 2S) 0.00050 0.48128 98 H 12 px Ryd( 2p) 0.00026 2.61501 99 H 12 py Ryd( 2p) 0.00010 2.27720 100 H 12 pz Ryd( 2p) 0.00014 2.23443 101 C 13 S Cor( 1S) 1.99946 -10.28744 102 C 13 S Val( 2S) 1.11193 -0.47221 103 C 13 S Ryd( 3S) 0.00128 1.10852 104 C 13 S Ryd( 4S) 0.00002 4.13900 105 C 13 px Val( 2p) 1.29136 -0.30020 106 C 13 px Ryd( 3p) 0.00357 0.52142 107 C 13 py Val( 2p) 0.79525 -0.26063 108 C 13 py Ryd( 3p) 0.00344 0.39865 109 C 13 pz Val( 2p) 1.28070 -0.29834 110 C 13 pz Ryd( 3p) 0.00314 0.52813 111 C 13 dxy Ryd( 3d) 0.00045 2.04420 112 C 13 dxz Ryd( 3d) 0.00062 2.16054 113 C 13 dyz Ryd( 3d) 0.00038 1.98191 114 C 13 dx2y2 Ryd( 3d) 0.00129 2.13392 115 C 13 dz2 Ryd( 3d) 0.00099 2.22277 116 H 14 S Val( 1S) 0.72709 -0.08703 117 H 14 S Ryd( 2S) 0.00139 0.48944 118 H 14 px Ryd( 2p) 0.00025 2.58308 119 H 14 py Ryd( 2p) 0.00013 2.19997 120 H 14 pz Ryd( 2p) 0.00014 2.33950 121 H 15 S Val( 1S) 0.73692 -0.09747 122 H 15 S Ryd( 2S) 0.00053 0.47596 123 H 15 px Ryd( 2p) 0.00006 2.16948 124 H 15 py Ryd( 2p) 0.00010 2.14644 125 H 15 pz Ryd( 2p) 0.00034 2.78267 126 H 16 S Val( 1S) 0.72687 -0.08819 127 H 16 S Ryd( 2S) 0.00050 0.47607 128 H 16 px Ryd( 2p) 0.00027 2.64471 129 H 16 py Ryd( 2p) 0.00012 2.19435 130 H 16 pz Ryd( 2p) 0.00010 2.27764 131 O 17 S Cor( 1S) 1.99981 -19.16046 132 O 17 S Val( 2S) 1.66982 -1.07332 133 O 17 S Ryd( 3S) 0.00102 1.32594 134 O 17 S Ryd( 4S) 0.00002 3.52346 135 O 17 px Val( 2p) 1.58257 -0.48112 136 O 17 px Ryd( 3p) 0.00198 0.91809 137 O 17 py Val( 2p) 1.70546 -0.47969 138 O 17 py Ryd( 3p) 0.00196 0.95947 139 O 17 pz Val( 2p) 1.75538 -0.49427 140 O 17 pz Ryd( 3p) 0.00132 0.92604 141 O 17 dxy Ryd( 3d) 0.00080 2.19765 142 O 17 dxz Ryd( 3d) 0.00132 2.19003 143 O 17 dyz Ryd( 3d) 0.00152 2.16272 144 O 17 dx2y2 Ryd( 3d) 0.00046 2.00897 145 O 17 dz2 Ryd( 3d) 0.00203 1.86954 146 H 18 S Val( 1S) 0.47552 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45392 148 H 18 px Ryd( 2p) 0.00087 2.32525 149 H 18 py Ryd( 2p) 0.00101 2.51343 150 H 18 pz Ryd( 2p) 0.00091 2.40111 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.32161 1.99949 5.31498 0.00714 7.32161 C 2 0.08847 1.99939 3.88519 0.02695 5.91153 H 3 0.23742 0.00000 0.76103 0.00156 0.76258 H 4 0.24904 0.00000 0.74920 0.00177 0.75096 C 5 -0.49216 1.99946 4.47855 0.01414 6.49216 H 6 0.26640 0.00000 0.73251 0.00109 0.73360 H 7 0.26882 0.00000 0.73009 0.00108 0.73118 H 8 0.27385 0.00000 0.72511 0.00105 0.72615 C 9 -0.49137 1.99946 4.47690 0.01501 6.49137 H 10 0.28246 0.00000 0.71598 0.00156 0.71754 H 11 0.26565 0.00000 0.73334 0.00101 0.73435 H 12 0.26646 0.00000 0.73254 0.00100 0.73354 C 13 -0.49388 1.99946 4.47924 0.01518 6.49388 H 14 0.27101 0.00000 0.72709 0.00190 0.72899 H 15 0.26204 0.00000 0.73692 0.00104 0.73796 H 16 0.27214 0.00000 0.72687 0.00099 0.72786 O 17 -0.72546 1.99981 6.71322 0.01243 8.72546 H 18 0.52073 0.00000 0.47552 0.00375 0.47927 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10865 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89135 ( 99.7827% of 50) Natural Rydberg Basis 0.10865 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.27)2p( 4.04) C 2 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 3 1S( 0.76) H 4 1S( 0.75) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.74) H 16 1S( 0.73) 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 49.69153 0.30847 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69447 ( 99.196% of 38) ================== ============================ Total Lewis 49.69153 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24573 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30847 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98195) BD ( 1) N 1 - C 2 ( 67.28%) 0.8202* N 1 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.7401 -0.0032 -0.3134 0.0015 -0.3448 0.0027 -0.0092 -0.0106 0.0043 0.0088 -0.0045 ( 32.72%) 0.5720* C 2 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.7171 -0.0206 0.3663 0.0077 0.3828 0.0037 -0.0246 -0.0250 0.0101 0.0185 -0.0102 2. (1.98454) BD ( 1) N 1 - C 5 ( 65.93%) 0.8120* N 1 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 -0.5063 0.0026 0.0000 0.6710 0.0027 0.3305 -0.0002 0.4286 -0.0002 -0.0091 -0.0124 -0.0060 -0.0076 0.0025 ( 34.07%) 0.5837* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 -0.6926 -0.0276 -0.3399 -0.0152 -0.4380 -0.0200 -0.0207 -0.0266 -0.0135 -0.0163 0.0055 3. (1.98441) BD ( 1) N 1 - C 9 ( 66.41%) 0.8149* N 1 s( 25.40%)p 2.94( 74.56%)d 0.00( 0.03%) 0.0000 0.5040 -0.0022 0.0001 -0.0389 -0.0008 -0.2281 0.0001 0.8319 0.0006 0.0007 -0.0020 -0.0075 -0.0009 0.0156 ( 33.59%) 0.5796* C 9 s( 20.43%)p 3.89( 79.41%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0368 -0.0001 0.2315 0.0107 -0.8589 -0.0362 0.0005 -0.0027 -0.0176 -0.0023 0.0363 4. (1.98525) BD ( 1) N 1 - C 13 ( 65.94%) 0.8120* N 1 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.0015 -0.0005 0.8602 0.0020 -0.0697 -0.0001 -0.0007 0.0003 -0.0026 -0.0154 -0.0089 ( 34.06%) 0.5836* C 13 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 -0.8858 -0.0377 0.0644 0.0031 -0.0002 -0.0002 -0.0049 -0.0345 -0.0199 5. (1.99024) BD ( 1) C 2 - H 3 ( 62.33%) 0.7895* C 2 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 -0.5311 -0.0173 0.0002 -0.0075 -0.0157 -0.2193 0.0249 0.8172 -0.0092 0.0006 -0.0025 0.0126 0.0032 -0.0216 ( 37.67%) 0.6137* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0010 0.0029 -0.0233 6. (1.98441) BD ( 1) C 2 - H 4 ( 62.92%) 0.7932* C 2 s( 27.91%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.0358 -0.0295 0.8389 -0.0147 -0.1179 0.0166 -0.0051 0.0013 0.0075 0.0215 0.0092 ( 37.08%) 0.6089* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0233 0.0016 7. (1.99697) BD ( 1) C 2 - O 17 ( 33.90%) 0.5822* C 2 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6916 0.0486 0.3332 0.0029 0.4101 0.0231 0.0281 0.0317 0.0156 0.0186 -0.0073 ( 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 -0.6520 -0.0052 -0.2684 -0.0071 -0.4232 -0.0002 0.0057 0.0233 0.0010 0.0135 0.0059 8. (1.99084) BD ( 1) C 5 - H 6 ( 63.35%) 0.7959* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.0560 0.0227 -0.2535 0.0140 0.8177 -0.0008 -0.0015 0.0056 0.0126 0.0020 -0.0182 ( 36.65%) 0.6054* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0047 -0.0224 9. (1.99060) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.0444 0.0224 0.8545 -0.0047 -0.0601 0.0135 0.0052 -0.0001 0.0047 0.0188 0.0109 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 -0.0005 10. (1.99029) BD ( 1) C 5 - H 8 ( 63.69%) 0.7981* C 5 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.7154 -0.0064 0.2976 -0.0155 0.3660 -0.0193 -0.0121 -0.0149 0.0071 0.0086 -0.0032 ( 36.31%) 0.6025* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0057 -0.0071 11. (1.99057) BD ( 1) C 9 - H 10 ( 64.22%) 0.8014* C 9 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.7102 -0.0135 0.2864 -0.0126 0.3787 0.0170 0.0122 0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0187 -0.0057 -0.0124 12. (1.99083) BD ( 1) C 9 - H 11 ( 63.30%) 0.7956* C 9 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.0476 0.0007 0.8562 -0.0074 -0.0346 -0.0261 -0.0022 0.0000 -0.0026 0.0195 0.0118 ( 36.70%) 0.6058* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0011 -0.0223 0.0055 13. (1.99049) BD ( 1) C 9 - H 12 ( 63.32%) 0.7958* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.7008 0.0109 0.3606 -0.0129 0.3360 0.0200 -0.0150 -0.0099 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0077 -0.0127 14. (1.99098) BD ( 1) C 13 - H 14 ( 63.67%) 0.7980* C 13 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.6805 -0.0126 0.2953 0.0201 0.4275 -0.0080 0.0081 0.0163 0.0052 0.0121 -0.0019 ( 36.33%) 0.6027* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0107 -0.0111 15. (1.99111) BD ( 1) C 13 - H 15 ( 63.13%) 0.7945* C 13 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.0485 0.0027 -0.2008 -0.0241 0.8334 -0.0120 -0.0002 0.0023 0.0055 -0.0002 -0.0223 ( 36.87%) 0.6072* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0096 -0.0208 16. (1.99045) BD ( 1) C 13 - H 16 ( 63.62%) 0.7976* C 13 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 0.0029 -0.0004 -0.7305 0.0137 0.2878 0.0205 0.3428 -0.0084 -0.0084 -0.0140 0.0041 0.0141 -0.0052 ( 36.38%) 0.6032* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0115 -0.0082 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 0.4309 0.0283 0.6336 0.0164 -0.4359 0.0093 0.0049 -0.0036 -0.0225 -0.0100 0.0099 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0326 0.0222 18. (1.99949) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99939) CR ( 1) C 2 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 5 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 9 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. (1.99946) CR ( 1) C 13 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 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. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 0.2784 0.0037 -0.2520 0.0063 0.6350 -0.0069 0.0112 -0.0135 0.0122 0.0017 -0.0168 25. (1.90253) LP ( 2) O 17 s( 0.13%)p99.99( 99.75%)d 0.88( 0.12%) 0.0001 0.0360 0.0072 -0.0006 -0.5568 0.0087 0.6792 -0.0085 0.4754 -0.0063 -0.0148 0.0096 -0.0154 0.0019 -0.0252 26. (0.00128) RY*( 1) N 1 s( 52.80%)p 0.85( 44.95%)d 0.04( 2.25%) 0.0000 0.0011 0.7247 -0.0537 -0.0052 0.1564 0.0035 0.3954 0.0027 0.5183 -0.0036 -0.0702 0.1030 0.0829 -0.0077 27. (0.00087) RY*( 2) N 1 s( 19.10%)p 3.21( 61.25%)d 1.03( 19.65%) 0.0000 0.0005 0.4317 0.0678 -0.0070 -0.5723 0.0011 -0.5292 -0.0013 -0.0696 0.0317 -0.4089 0.0805 -0.1300 0.0702 28. (0.00068) RY*( 3) N 1 s( 5.69%)p 0.82( 4.67%)d15.76( 89.65%) 0.0000 0.0004 0.2366 0.0296 -0.0027 -0.1704 0.0010 -0.0517 -0.0030 -0.1222 -0.7481 0.4721 -0.3062 0.0435 0.1353 29. (0.00065) RY*( 4) N 1 s( 0.86%)p 0.49( 0.42%)d99.99( 98.72%) 0.0000 0.0004 0.0888 0.0264 -0.0023 0.0333 -0.0059 0.0513 -0.0054 -0.0206 0.2052 -0.2175 -0.9069 -0.0106 -0.2741 30. (0.00058) RY*( 5) N 1 s( 7.87%)p 0.77( 6.02%)d10.95( 86.11%) 0.0000 0.0014 0.2773 0.0422 0.0161 0.0778 0.0033 -0.1047 -0.0083 -0.2071 0.5651 0.5033 -0.1169 -0.1040 0.5138 31. (0.00055) RY*( 6) N 1 s( 1.32%)p 4.11( 5.40%)d70.90( 93.28%) 0.0000 0.0006 0.1147 0.0031 0.0065 0.0507 -0.0152 -0.2050 0.0096 0.0952 0.0780 0.4032 0.1216 -0.5791 -0.6434 32. (0.00042) RY*( 7) N 1 s( 3.06%)p 2.01( 6.17%)d29.64( 90.77%) 0.0000 0.0007 0.1447 0.0984 0.0043 -0.0755 0.0115 -0.1861 0.0139 -0.1448 0.1838 0.2538 0.1112 0.7773 -0.4392 33. (0.00029) RY*( 8) N 1 s( 8.98%)p 8.92( 80.09%)d 1.22( 10.93%) 0.0000 0.0019 0.2932 0.0615 -0.0039 0.1163 -0.0042 0.4076 0.0028 -0.7882 -0.0541 -0.1927 0.1593 -0.1369 -0.1586 34. (0.00020) RY*( 9) N 1 s( 2.56%)p34.94( 89.40%)d 3.14( 8.04%) 0.0000 0.0044 0.1597 0.0086 -0.0051 0.7669 0.0009 -0.5486 -0.0029 -0.0700 -0.1856 -0.1991 0.0001 0.0452 0.0654 35. (0.00001) RY*(10) N 1 s( 97.77%)p 0.02( 1.76%)d 0.00( 0.47%) 36. (0.00541) RY*( 1) C 2 s( 2.25%)p33.24( 74.76%)d10.23( 23.00%) 0.0000 -0.0277 0.1319 0.0658 -0.0463 0.6737 0.0043 -0.2962 0.0172 0.4511 0.2090 0.0247 0.1591 -0.3334 0.2218 37. (0.00513) RY*( 2) C 2 s( 31.42%)p 1.61( 50.69%)d 0.57( 17.89%) 0.0000 0.0113 0.5602 -0.0153 0.0094 0.0973 0.0432 0.0227 0.0260 -0.7031 0.1186 0.1331 0.1416 -0.3450 0.0898 38. (0.00280) RY*( 3) C 2 s( 5.82%)p14.24( 82.85%)d 1.95( 11.33%) 0.0000 0.0171 0.2375 -0.0383 0.0149 -0.4118 -0.0187 -0.8092 0.0344 0.0489 0.0772 0.0863 -0.0384 0.2215 0.2222 39. (0.00163) RY*( 4) C 2 s( 12.75%)p 1.30( 16.61%)d 5.54( 70.64%) 0.0000 0.0062 0.3527 -0.0549 0.0130 -0.0503 -0.0033 0.3025 0.0175 0.2676 -0.5570 0.3847 -0.0007 0.1195 0.4836 40. (0.00103) RY*( 5) C 2 s( 39.50%)p 0.12( 4.87%)d 1.41( 55.63%) 0.0000 0.0066 0.6235 0.0785 0.0397 0.0922 0.0122 0.0571 0.0143 0.1871 -0.1315 -0.6025 -0.1292 0.2499 -0.3113 41. (0.00064) RY*( 6) C 2 s( 0.90%)p47.19( 42.62%)d62.52( 56.47%) 0.0000 0.0228 0.0675 -0.0629 0.0297 -0.5447 0.0076 0.2119 0.0116 0.2891 0.2150 -0.3421 0.0713 -0.5756 0.2551 42. (0.00011) RY*( 7) C 2 s( 35.50%)p 0.37( 13.22%)d 1.44( 51.28%) 0.0000 0.0053 0.2256 0.5514 -0.0157 -0.2229 -0.0012 0.1235 -0.0101 0.2587 0.2698 0.4811 0.1849 0.0044 -0.4175 43. (0.00002) RY*( 8) C 2 s( 1.34%)p 7.57( 10.15%)d65.98( 88.51%) 44. (0.00001) RY*( 9) C 2 s( 0.78%)p 0.76( 0.59%)d99.99( 98.63%) 45. (0.00000) RY*(10) C 2 s( 69.61%)p 0.06( 4.32%)d 0.37( 26.07%) 46. (0.00100) RY*( 1) H 3 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0888 0.0328 -0.0916 47. (0.00008) RY*( 2) H 3 s( 0.18%)p99.99( 99.82%) 48. (0.00004) RY*( 3) H 3 s( 1.12%)p87.99( 98.88%) 49. (0.00001) RY*( 4) H 3 s( 0.49%)p99.99( 99.51%) 50. (0.00124) RY*( 1) H 4 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0424 -0.1160 0.0921 51. (0.00006) RY*( 2) H 4 s( 0.22%)p99.99( 99.78%) 52. (0.00003) RY*( 3) H 4 s( 1.48%)p66.78( 98.52%) 53. (0.00001) RY*( 4) H 4 s( 0.73%)p99.99( 99.27%) 54. (0.00303) RY*( 1) C 5 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0193 0.0006 0.0015 0.0110 -0.0169 -0.7693 0.0126 0.5523 -0.1505 0.1083 -0.0608 0.1401 0.2110 55. (0.00297) RY*( 2) C 5 s( 0.59%)p99.99( 89.70%)d16.48( 9.71%) 0.0000 0.0009 0.0767 0.0020 0.0184 0.5574 -0.0082 -0.4404 -0.0119 -0.6259 -0.0572 -0.0772 -0.0697 0.2281 -0.1761 56. (0.00116) RY*( 3) C 5 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 0.0312 -0.5258 0.0182 -0.1782 0.0228 -0.2589 0.0804 0.0907 0.0659 0.0332 -0.0081 57. (0.00027) RY*( 4) C 5 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 -0.0261 0.5883 -0.0134 0.3082 -0.0176 0.3978 0.0898 0.1097 0.0454 0.0957 -0.0437 58. (0.00003) RY*( 5) C 5 s( 0.89%)p10.27( 9.11%)d99.99( 90.01%) 59. (0.00002) RY*( 6) C 5 s( 2.06%)p 1.15( 2.37%)d46.31( 95.56%) 60. (0.00001) RY*( 7) C 5 s( 2.20%)p 0.13( 0.30%)d44.35( 97.51%) 61. (0.00001) RY*( 8) C 5 s( 1.72%)p 1.13( 1.95%)d56.01( 96.33%) 62. (0.00001) RY*( 9) C 5 s( 0.02%)p99.99( 6.81%)d99.99( 93.17%) 63. (0.00000) RY*(10) C 5 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 64. (0.00058) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0299 0.0149 -0.0314 65. (0.00005) RY*( 2) H 6 s( 0.05%)p99.99( 99.95%) 66. (0.00005) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 67. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 68. (0.00058) RY*( 1) H 7 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0429 -0.0326 0.0074 69. (0.00005) RY*( 2) H 7 s( 0.12%)p99.99( 99.88%) 70. (0.00005) RY*( 3) H 7 s( 0.01%)p99.99( 99.99%) 71. (0.00000) RY*( 4) H 7 s( 0.22%)p99.99( 99.78%) 72. (0.00055) RY*( 1) H 8 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0367 0.0216 0.0298 73. (0.00005) RY*( 2) H 8 s( 0.02%)p99.99( 99.98%) 74. (0.00005) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 75. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 76. (0.00335) RY*( 1) C 9 s( 0.31%)p99.99( 92.25%)d23.61( 7.43%) 0.0000 -0.0024 0.0559 -0.0037 -0.0169 -0.8256 0.0124 0.4465 -0.0033 0.2028 0.0125 0.2309 -0.1139 -0.0746 -0.0478 77. (0.00310) RY*( 2) C 9 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0118 0.0010 -0.0118 -0.4840 -0.0172 -0.7887 -0.0060 -0.2277 -0.0085 0.1533 0.1963 0.1265 0.1148 78. (0.00162) RY*( 3) C 9 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 0.0051 0.0630 0.0117 -0.2137 -0.0447 0.6363 -0.0060 -0.0788 -0.0273 0.0282 0.1058 79. (0.00031) RY*( 4) C 9 s( 42.40%)p 1.17( 49.72%)d 0.19( 7.88%) 0.0000 0.0148 0.6266 0.1763 -0.0051 0.0179 -0.0081 0.2033 0.0317 -0.6741 0.0272 0.0829 -0.1184 -0.0617 0.2311 80. (0.00004) RY*( 5) C 9 s( 8.52%)p 0.38( 3.27%)d10.36( 88.22%) 81. (0.00002) RY*( 6) C 9 s( 0.73%)p 9.07( 6.66%)d99.99( 92.61%) 82. (0.00002) RY*( 7) C 9 s( 0.01%)p99.99( 6.82%)d99.99( 93.17%) 83. (0.00001) RY*( 8) C 9 s( 2.73%)p 0.82( 2.24%)d34.82( 95.03%) 84. (0.00001) RY*( 9) C 9 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 85. (0.00000) RY*(10) C 9 s( 92.43%)p 0.03( 2.51%)d 0.05( 5.05%) 86. (0.00105) RY*( 1) H 10 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0693 0.0045 0.0830 87. (0.00007) RY*( 2) H 10 s( 1.13%)p87.22( 98.87%) 88. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 90. (0.00051) RY*( 1) H 11 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0010 -0.0334 0.0197 91. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 93. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 94. (0.00050) RY*( 1) H 12 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9993 -0.0309 0.0073 0.0172 95. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.18%)p99.99( 99.82%) 98. (0.00365) RY*( 1) C 13 s( 0.33%)p99.99( 92.97%)d20.24( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 -0.0199 -0.8396 -0.0091 0.1881 0.0113 0.4346 0.2226 0.0422 -0.1143 0.0116 0.0491 99. (0.00306) RY*( 2) C 13 s( 0.01%)p99.99( 90.10%)d99.99( 9.89%) 0.0000 0.0003 0.0118 -0.0018 0.0096 0.4475 0.0009 0.0671 0.0177 0.8341 -0.1450 -0.0411 -0.2603 -0.0172 0.0902 100. (0.00152) RY*( 3) C 13 s( 50.76%)p 0.93( 47.39%)d 0.04( 1.85%) 0.0000 -0.0069 0.7124 0.0046 0.0035 0.1056 -0.0475 0.6685 0.0024 -0.1163 -0.0814 -0.0179 0.0363 -0.0567 -0.0837 101. (0.00035) RY*( 4) C 13 s( 43.48%)p 1.08( 46.97%)d 0.22( 9.55%) 0.0000 0.0139 0.6443 0.1393 -0.0034 -0.0318 0.0316 -0.6793 -0.0022 0.0789 0.1408 0.0298 -0.0498 -0.2503 -0.0983 102. (0.00005) RY*( 5) C 13 s( 3.32%)p 2.50( 8.29%)d26.64( 88.40%) 103. (0.00002) RY*( 6) C 13 s( 1.92%)p 4.11( 7.89%)d46.91( 90.19%) 104. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 105. (0.00001) RY*( 8) C 13 s( 2.07%)p 1.67( 3.46%)d45.66( 94.47%) 106. (0.00002) RY*( 9) C 13 s( 15.53%)p 0.05( 0.71%)d 5.40( 83.77%) 107. (0.00000) RY*(10) C 13 s( 82.55%)p 0.03( 2.23%)d 0.18( 15.22%) 108. (0.00140) RY*( 1) H 14 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0407 0.0841 0.0094 109. (0.00006) RY*( 2) H 14 s( 0.77%)p99.99( 99.23%) 110. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 14 s( 0.16%)p99.99( 99.84%) 112. (0.00053) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0007 0.0156 -0.0349 113. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00001) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 116. (0.00050) RY*( 1) H 16 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0361 0.0182 0.0163 117. (0.00005) RY*( 2) H 16 s( 0.01%)p 1.00( 99.99%) 118. (0.00006) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00185) RY*( 1) O 17 s( 3.04%)p29.35( 89.26%)d 2.53( 7.70%) 0.0000 -0.0007 0.1715 -0.0314 -0.0034 -0.2208 0.0050 0.7572 -0.0021 -0.5200 -0.1675 0.0839 -0.0002 0.1305 0.1577 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.57( 87.34%)d 0.53( 4.40%) 0.0000 -0.0045 0.2873 -0.0098 0.0043 0.6002 -0.0070 -0.3382 -0.0077 -0.6314 0.0265 0.1279 0.0661 -0.1006 0.1115 122. (0.00015) RY*( 3) O 17 s( 74.91%)p 0.26( 19.24%)d 0.08( 5.85%) 0.0000 0.0004 0.8615 0.0832 0.0025 0.1199 0.0000 0.0821 -0.0132 0.4136 -0.0759 0.0224 -0.0388 0.2182 -0.0562 123. (0.00006) RY*( 4) O 17 s( 5.04%)p16.86( 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( 1.34%)p 2.06( 2.77%)d71.41( 95.89%) 126. (0.00000) RY*( 7) O 17 s( 2.06%)p 3.19( 6.58%)d44.34( 91.36%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p 1.00( 4.37%)d21.87( 95.62%) 128. (0.00001) RY*( 9) O 17 s( 5.65%)p 0.82( 4.61%)d15.88( 89.74%) 129. (0.00000) RY*(10) O 17 s( 0.05%)p19.16( 0.92%)d99.99( 99.03%) 130. (0.00123) RY*( 1) H 18 s( 54.84%)p 0.82( 45.16%) 0.0078 0.7405 -0.3946 0.5398 0.0669 131. (0.00081) RY*( 2) H 18 s( 21.73%)p 3.60( 78.27%) 0.0094 0.4661 0.1718 -0.4198 -0.7596 132. (0.00064) RY*( 3) H 18 s( 19.97%)p 4.01( 80.03%) 0.0038 0.4469 0.7079 -0.1604 0.5230 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.13( 96.31%) 134. (0.08997) BD*( 1) N 1 - C 2 ( 32.72%) 0.5720* N 1 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 -0.7401 0.0032 0.3134 -0.0015 0.3448 -0.0027 0.0092 0.0106 -0.0043 -0.0088 0.0045 ( 67.28%) -0.8202* C 2 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 0.7171 0.0206 -0.3663 -0.0077 -0.3828 -0.0037 0.0246 0.0250 -0.0101 -0.0185 0.0102 135. (0.01703) BD*( 1) N 1 - C 5 ( 34.07%) 0.5837* N 1 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 -0.6710 -0.0027 -0.3305 0.0002 -0.4286 0.0002 0.0091 0.0124 0.0060 0.0076 -0.0025 ( 65.93%) -0.8120* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 0.6926 0.0276 0.3399 0.0152 0.4380 0.0200 0.0207 0.0266 0.0135 0.0163 -0.0055 136. (0.01842) BD*( 1) N 1 - C 9 ( 33.59%) 0.5796* N 1 s( 25.40%)p 2.94( 74.56%)d 0.00( 0.03%) 0.0000 -0.5040 0.0022 -0.0001 0.0389 0.0008 0.2281 -0.0001 -0.8319 -0.0006 -0.0007 0.0020 0.0075 0.0009 -0.0156 ( 66.41%) -0.8149* C 9 s( 20.43%)p 3.89( 79.41%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 -0.0368 0.0001 -0.2315 -0.0107 0.8589 0.0362 -0.0005 0.0027 0.0176 0.0023 -0.0363 137. (0.01905) BD*( 1) N 1 - C 13 ( 34.06%) 0.5836* N 1 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 -0.0015 0.0005 -0.8602 -0.0020 0.0697 0.0001 0.0007 -0.0003 0.0026 0.0154 0.0089 ( 65.94%) -0.8120* C 13 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 0.8858 0.0377 -0.0644 -0.0031 0.0002 0.0002 0.0049 0.0345 0.0199 138. (0.01894) BD*( 1) C 2 - H 3 ( 37.67%) 0.6137* C 2 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 0.5311 0.0173 -0.0002 0.0075 0.0157 0.2193 -0.0249 -0.8172 0.0092 -0.0006 0.0025 -0.0126 -0.0032 0.0216 ( 62.33%) -0.7895* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0010 -0.0029 0.0233 139. (0.02207) BD*( 1) C 2 - H 4 ( 37.08%) 0.6089* C 2 s( 27.91%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.0358 0.0295 -0.8389 0.0147 0.1179 -0.0166 0.0051 -0.0013 -0.0075 -0.0215 -0.0092 ( 62.92%) -0.7932* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0233 -0.0016 140. (0.00724) BD*( 1) C 2 - O 17 ( 66.10%) 0.8130* C 2 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6916 0.0486 0.3332 0.0029 0.4101 0.0231 0.0281 0.0317 0.0156 0.0186 -0.0073 ( 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 -0.6520 -0.0052 -0.2684 -0.0071 -0.4232 -0.0002 0.0057 0.0233 0.0010 0.0135 0.0059 141. (0.00514) BD*( 1) C 5 - H 6 ( 36.65%) 0.6054* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.0560 -0.0227 0.2535 -0.0140 -0.8177 0.0008 0.0015 -0.0056 -0.0126 -0.0020 0.0182 ( 63.35%) -0.7959* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0047 0.0224 142. (0.00521) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.0444 -0.0224 -0.8545 0.0047 0.0601 -0.0135 -0.0052 0.0001 -0.0047 -0.0188 -0.0109 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0005 143. (0.00457) BD*( 1) C 5 - H 8 ( 36.31%) 0.6025* C 5 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.7154 0.0064 -0.2976 0.0155 -0.3660 0.0193 0.0121 0.0149 -0.0071 -0.0086 0.0032 ( 63.69%) -0.7981* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0057 0.0071 144. (0.00645) BD*( 1) C 9 - H 10 ( 35.78%) 0.5982* C 9 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.7102 0.0135 -0.2864 0.0126 -0.3787 -0.0170 -0.0122 -0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0187 0.0057 0.0124 145. (0.00475) BD*( 1) C 9 - H 11 ( 36.70%) 0.6058* C 9 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.0476 -0.0007 -0.8562 0.0074 0.0346 0.0261 0.0022 0.0000 0.0026 -0.0195 -0.0118 ( 63.30%) -0.7956* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0011 0.0223 -0.0055 146. (0.00456) BD*( 1) C 9 - H 12 ( 36.68%) 0.6056* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.7008 -0.0109 -0.3606 0.0129 -0.3360 -0.0200 0.0150 0.0099 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0077 0.0127 147. (0.00663) BD*( 1) C 13 - H 14 ( 36.33%) 0.6027* C 13 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.6805 0.0126 -0.2953 -0.0201 -0.4275 0.0080 -0.0081 -0.0163 -0.0052 -0.0121 0.0019 ( 63.67%) -0.7980* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0107 0.0111 148. (0.00505) BD*( 1) C 13 - H 15 ( 36.87%) 0.6072* C 13 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.0485 -0.0027 0.2008 0.0241 -0.8334 0.0120 0.0002 -0.0023 -0.0055 0.0002 0.0223 ( 63.13%) -0.7945* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0096 0.0208 149. (0.00478) BD*( 1) C 13 - H 16 ( 36.38%) 0.6032* C 13 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0029 0.0004 0.7305 -0.0137 -0.2878 -0.0205 -0.3428 0.0084 0.0084 0.0140 -0.0041 -0.0141 0.0052 ( 63.62%) -0.7976* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0115 0.0082 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 -0.4309 -0.0283 -0.6336 -0.0164 0.4359 -0.0093 -0.0049 0.0036 0.0225 0.0100 -0.0099 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0271 0.0326 -0.0222 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 ======================================================================================== 1. BD ( 1) N 1 - C 2 113.3 336.3 -- -- -- 64.9 153.1 3.3 5. BD ( 1) C 2 - H 3 166.4 97.1 166.4 83.2 3.2 -- -- -- 6. BD ( 1) C 2 - H 4 83.0 266.0 83.0 269.6 3.6 -- -- -- 7. BD ( 1) C 2 - O 17 60.8 23.5 61.9 24.4 1.5 120.7 202.7 1.6 17. BD ( 1) O 17 - H 18 121.6 56.7 118.2 54.8 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.8 319.0 -- -- -- -- 25. LP ( 2) O 17 -- -- 61.6 129.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 5 1.29 1.57 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 9 1.22 1.54 0.039 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 13 1.16 1.51 0.038 1. BD ( 1) N 1 - C 2 /121. RY*( 2) O 17 0.55 1.80 0.028 1. BD ( 1) N 1 - C 2 /135. BD*( 1) N 1 - C 5 0.50 0.95 0.019 1. BD ( 1) N 1 - C 2 /136. BD*( 1) N 1 - C 9 0.57 0.95 0.021 1. BD ( 1) N 1 - C 2 /137. BD*( 1) N 1 - C 13 0.55 0.95 0.020 1. BD ( 1) N 1 - C 2 /143. BD*( 1) C 5 - H 8 1.18 1.16 0.033 1. BD ( 1) N 1 - C 2 /146. BD*( 1) C 9 - H 12 1.19 1.16 0.033 1. BD ( 1) N 1 - C 2 /149. BD*( 1) C 13 - H 16 1.23 1.16 0.034 2. BD ( 1) N 1 - C 5 / 77. RY*( 2) C 9 1.00 1.59 0.036 2. BD ( 1) N 1 - C 5 / 99. RY*( 2) C 13 0.99 1.60 0.036 2. BD ( 1) N 1 - C 5 /136. BD*( 1) N 1 - C 9 0.68 0.98 0.023 2. BD ( 1) N 1 - C 5 /137. BD*( 1) N 1 - C 13 0.68 0.98 0.023 2. BD ( 1) N 1 - C 5 /140. BD*( 1) C 2 - O 17 1.68 1.06 0.038 2. BD ( 1) N 1 - C 5 /144. BD*( 1) C 9 - H 10 1.01 1.21 0.031 2. BD ( 1) N 1 - C 5 /147. BD*( 1) C 13 - H 14 1.09 1.19 0.032 3. BD ( 1) N 1 - C 9 / 36. RY*( 1) C 2 0.77 1.78 0.033 3. BD ( 1) N 1 - C 9 / 54. RY*( 1) C 5 0.86 1.60 0.033 3. BD ( 1) N 1 - C 9 / 99. RY*( 2) C 13 0.93 1.60 0.034 3. BD ( 1) N 1 - C 9 /135. BD*( 1) N 1 - C 5 0.66 0.97 0.023 3. BD ( 1) N 1 - C 9 /137. BD*( 1) N 1 - C 13 0.67 0.97 0.023 3. BD ( 1) N 1 - C 9 /138. BD*( 1) C 2 - H 3 0.77 1.16 0.027 3. BD ( 1) N 1 - C 9 /141. BD*( 1) C 5 - H 6 1.15 1.18 0.033 3. BD ( 1) N 1 - C 9 /148. BD*( 1) C 13 - H 15 1.15 1.17 0.033 4. BD ( 1) N 1 - C 13 / 38. RY*( 3) C 2 1.13 1.69 0.039 4. BD ( 1) N 1 - C 13 / 54. RY*( 1) C 5 1.06 1.61 0.037 4. BD ( 1) N 1 - C 13 / 77. RY*( 2) C 9 0.92 1.59 0.034 4. BD ( 1) N 1 - C 13 /135. BD*( 1) N 1 - C 5 0.65 0.98 0.023 4. BD ( 1) N 1 - C 13 /136. BD*( 1) N 1 - C 9 0.67 0.98 0.023 4. BD ( 1) N 1 - C 13 /139. BD*( 1) C 2 - H 4 0.64 1.19 0.025 4. BD ( 1) N 1 - C 13 /142. BD*( 1) C 5 - H 7 1.11 1.18 0.032 4. BD ( 1) N 1 - C 13 /145. BD*( 1) C 9 - H 11 1.05 1.19 0.032 5. BD ( 1) C 2 - H 3 /120. RY*( 1) O 17 0.51 1.74 0.027 5. BD ( 1) C 2 - H 3 /136. BD*( 1) N 1 - C 9 2.32 0.80 0.039 6. BD ( 1) C 2 - H 4 /120. RY*( 1) O 17 1.02 1.73 0.038 6. BD ( 1) C 2 - H 4 /137. BD*( 1) N 1 - C 13 2.58 0.79 0.040 6. BD ( 1) C 2 - H 4 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 7. BD ( 1) C 2 - O 17 /135. BD*( 1) N 1 - C 5 0.97 1.14 0.030 8. BD ( 1) C 5 - H 6 /136. BD*( 1) N 1 - C 9 2.69 0.78 0.041 9. BD ( 1) C 5 - H 7 /137. BD*( 1) N 1 - C 13 2.73 0.78 0.041 10. BD ( 1) C 5 - H 8 /134. BD*( 1) N 1 - C 2 2.59 0.73 0.040 11. BD ( 1) C 9 - H 10 /135. BD*( 1) N 1 - C 5 2.75 0.77 0.041 12. BD ( 1) C 9 - H 11 /137. BD*( 1) N 1 - C 13 2.67 0.77 0.041 13. BD ( 1) C 9 - H 12 /134. BD*( 1) N 1 - C 2 2.62 0.72 0.040 14. BD ( 1) C 13 - H 14 /135. BD*( 1) N 1 - C 5 2.77 0.78 0.042 15. BD ( 1) C 13 - H 15 /136. BD*( 1) N 1 - C 9 2.66 0.78 0.041 16. BD ( 1) C 13 - H 16 /134. BD*( 1) N 1 - C 2 2.70 0.73 0.040 17. BD ( 1) O 17 - H 18 / 36. RY*( 1) C 2 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 37. RY*( 2) C 2 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /134. BD*( 1) N 1 - C 2 0.51 0.93 0.020 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 2 - H 3 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 2 - H 4 1.86 1.18 0.042 18. CR ( 1) N 1 / 56. RY*( 3) C 5 0.78 15.38 0.098 18. CR ( 1) N 1 / 78. RY*( 3) C 9 0.85 15.33 0.102 18. CR ( 1) N 1 /100. RY*( 3) C 13 0.89 15.31 0.104 19. CR ( 1) C 2 / 34. RY*( 9) N 1 0.54 11.21 0.069 19. CR ( 1) C 2 /140. BD*( 1) C 2 - O 17 0.52 10.51 0.066 19. CR ( 1) C 2 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 20. CR ( 1) C 5 / 64. RY*( 1) H 6 0.52 10.76 0.067 20. CR ( 1) C 5 / 68. RY*( 1) H 7 0.53 10.77 0.068 20. CR ( 1) C 5 / 72. RY*( 1) H 8 0.54 10.76 0.068 21. CR ( 1) C 9 / 33. RY*( 8) N 1 0.78 11.24 0.084 21. CR ( 1) C 9 / 86. RY*( 1) H 10 0.61 10.80 0.073 21. CR ( 1) C 9 / 90. RY*( 1) H 11 0.52 10.76 0.067 21. CR ( 1) C 9 / 94. RY*( 1) H 12 0.52 10.76 0.067 22. CR ( 1) C 13 /108. RY*( 1) H 14 0.57 10.79 0.070 22. CR ( 1) C 13 /112. RY*( 1) H 15 0.51 10.76 0.066 22. CR ( 1) C 13 /116. RY*( 1) H 16 0.54 10.76 0.068 23. CR ( 1) O 17 / 36. RY*( 1) C 2 0.89 20.04 0.119 23. CR ( 1) O 17 / 37. RY*( 2) C 2 0.59 20.18 0.098 23. CR ( 1) O 17 / 38. RY*( 3) C 2 0.91 19.94 0.121 24. LP ( 1) O 17 / 36. RY*( 1) C 2 0.89 1.64 0.034 24. LP ( 1) O 17 / 37. RY*( 2) C 2 0.66 1.78 0.031 24. LP ( 1) O 17 / 38. RY*( 3) C 2 0.71 1.54 0.030 24. LP ( 1) O 17 / 39. RY*( 4) C 2 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 2 - H 3 3.97 1.02 0.057 24. LP ( 1) O 17 /139. BD*( 1) C 2 - H 4 1.21 1.04 0.032 25. LP ( 2) O 17 / 36. RY*( 1) C 2 0.70 1.37 0.028 25. LP ( 2) O 17 / 37. RY*( 2) C 2 0.70 1.50 0.030 25. LP ( 2) O 17 / 41. RY*( 6) C 2 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.03 2.32 0.045 25. LP ( 2) O 17 /134. BD*( 1) N 1 - C 2 18.96 0.51 0.088 25. LP ( 2) O 17 /135. BD*( 1) N 1 - C 5 0.58 0.56 0.016 25. LP ( 2) O 17 /138. BD*( 1) C 2 - H 3 0.83 0.75 0.023 25. LP ( 2) O 17 /139. BD*( 1) C 2 - H 4 2.97 0.77 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) N 1 - C 2 1.98195 -0.87684 55(v),149(v),76(v),146(v) 143(v),98(v),136(g),137(g) 121(v) 2. BD ( 1) N 1 - C 5 1.98454 -0.90897 140(v),147(v),144(v),77(v) 99(v),137(g),136(g) 3. BD ( 1) N 1 - C 9 1.98441 -0.89981 148(v),141(v),99(v),54(v) 36(v),138(v),137(g),135(g) 4. BD ( 1) N 1 - C 13 1.98525 -0.90710 38(v),142(v),54(v),145(v) 77(v),136(g),135(g),139(v) 5. BD ( 1) C 2 - H 3 1.99024 -0.73183 136(v),120(v) 6. BD ( 1) C 2 - H 4 1.98441 -0.71935 137(v),150(v),120(v) 7. BD ( 1) C 2 - O 17 1.99697 -1.06962 135(v) 8. BD ( 1) C 5 - H 6 1.99084 -0.71067 136(v) 9. BD ( 1) C 5 - H 7 1.99060 -0.71000 137(v) 10. BD ( 1) C 5 - H 8 1.99029 -0.70907 134(v) 11. BD ( 1) C 9 - H 10 1.99057 -0.69943 135(v) 12. BD ( 1) C 9 - H 11 1.99083 -0.70259 137(v) 13. BD ( 1) C 9 - H 12 1.99049 -0.70348 134(v) 14. BD ( 1) C 13 - H 14 1.99098 -0.70875 135(v) 15. BD ( 1) C 13 - H 15 1.99111 -0.71043 136(v) 16. BD ( 1) C 13 - H 16 1.99045 -0.70832 134(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90665 139(v),36(v),37(v),138(v) 134(v) 18. CR ( 1) N 1 1.99949 -14.46990 100(v),78(v),56(v) 19. CR ( 1) C 2 1.99939 -10.36049 34(v),150(v),140(g) 20. CR ( 1) C 5 1.99946 -10.28936 72(v),68(v),64(v) 21. CR ( 1) C 9 1.99946 -10.28095 33(v),86(v),94(v),90(v) 22. CR ( 1) C 13 1.99946 -10.28731 108(v),116(v),112(v) 23. CR ( 1) O 17 1.99981 -19.16070 38(v),36(v),37(v) 24. LP ( 1) O 17 1.97912 -0.76069 138(v),139(v),36(v),39(v) 38(v),37(v),132(v) 25. LP ( 2) O 17 1.90253 -0.48927 134(v),139(v),131(v),130(v) 41(v),138(v),37(v),36(v) 135(r) 26. RY*( 1) N 1 0.00128 1.23594 27. RY*( 2) N 1 0.00087 1.22324 28. RY*( 3) N 1 0.00068 1.71553 29. RY*( 4) N 1 0.00065 1.77954 30. RY*( 5) N 1 0.00058 2.04221 31. RY*( 6) N 1 0.00055 2.10973 32. RY*( 7) N 1 0.00042 1.94905 33. RY*( 8) N 1 0.00029 0.96179 34. RY*( 9) N 1 0.00020 0.84696 35. RY*( 10) N 1 0.00001 3.81423 36. RY*( 1) C 2 0.00541 0.87708 37. RY*( 2) C 2 0.00513 1.01569 38. RY*( 3) C 2 0.00280 0.78219 39. RY*( 4) C 2 0.00163 1.69151 40. RY*( 5) C 2 0.00103 1.61619 41. RY*( 6) C 2 0.00064 1.34903 42. RY*( 7) C 2 0.00011 2.44984 43. RY*( 8) C 2 0.00002 1.90250 44. RY*( 9) C 2 0.00001 1.96760 45. RY*( 10) C 2 0.00000 3.38864 46. RY*( 1) H 3 0.00100 0.47108 47. RY*( 2) H 3 0.00008 2.13091 48. RY*( 3) H 3 0.00004 2.26094 49. RY*( 4) H 3 0.00001 2.76399 50. RY*( 1) H 4 0.00124 0.49076 51. RY*( 2) H 4 0.00006 2.17434 52. RY*( 3) H 4 0.00003 2.26200 53. RY*( 4) H 4 0.00001 2.75025 54. RY*( 1) C 5 0.00303 0.69893 55. RY*( 2) C 5 0.00297 0.69441 56. RY*( 3) C 5 0.00116 0.91439 57. RY*( 4) C 5 0.00027 0.85748 58. RY*( 5) C 5 0.00003 1.92796 59. RY*( 6) C 5 0.00002 2.03193 60. RY*( 7) C 5 0.00001 2.12291 61. RY*( 8) C 5 0.00001 1.95576 62. RY*( 9) C 5 0.00001 2.14304 63. RY*( 10) C 5 0.00000 3.86122 64. RY*( 1) H 6 0.00058 0.47413 65. RY*( 2) H 6 0.00005 2.17198 66. RY*( 3) H 6 0.00005 2.16497 67. RY*( 4) H 6 0.00000 2.76850 68. RY*( 1) H 7 0.00058 0.47825 69. RY*( 2) H 7 0.00005 2.16886 70. RY*( 3) H 7 0.00005 2.16815 71. RY*( 4) H 7 0.00000 2.76830 72. RY*( 1) H 8 0.00055 0.46955 73. RY*( 2) H 8 0.00005 2.17335 74. RY*( 3) H 8 0.00005 2.17095 75. RY*( 4) H 8 0.00000 2.77376 76. RY*( 1) C 9 0.00335 0.66765 77. RY*( 2) C 9 0.00310 0.68269 78. RY*( 3) C 9 0.00162 0.86327 79. RY*( 4) C 9 0.00031 0.96010 80. RY*( 5) C 9 0.00004 2.12499 81. RY*( 6) C 9 0.00002 1.95555 82. RY*( 7) C 9 0.00002 1.83793 83. RY*( 8) C 9 0.00001 2.25936 84. RY*( 9) C 9 0.00001 2.13411 85. RY*( 10) C 9 0.00000 3.79742 86. RY*( 1) H 10 0.00105 0.52368 87. RY*( 2) H 10 0.00007 2.19410 88. RY*( 3) H 10 0.00005 2.18579 89. RY*( 4) H 10 0.00001 2.75631 90. RY*( 1) H 11 0.00051 0.48205 91. RY*( 2) H 11 0.00006 2.18103 92. RY*( 3) H 11 0.00005 2.16627 93. RY*( 4) H 11 0.00000 2.78147 94. RY*( 1) H 12 0.00050 0.47666 95. RY*( 2) H 12 0.00006 2.17343 96. RY*( 3) H 12 0.00005 2.16363 97. RY*( 4) H 12 0.00000 2.78920 98. RY*( 1) C 13 0.00365 0.63233 99. RY*( 2) C 13 0.00306 0.69563 100. RY*( 3) C 13 0.00152 0.84220 101. RY*( 4) C 13 0.00035 0.93862 102. RY*( 5) C 13 0.00005 2.03170 103. RY*( 6) C 13 0.00002 1.89123 104. RY*( 7) C 13 0.00001 2.11992 105. RY*( 8) C 13 0.00001 2.00809 106. RY*( 9) C 13 0.00002 2.42429 107. RY*( 10) C 13 0.00000 3.62327 108. RY*( 1) H 14 0.00140 0.50191 109. RY*( 2) H 14 0.00006 2.17612 110. RY*( 3) H 14 0.00005 2.16894 111. RY*( 4) H 14 0.00000 2.75923 112. RY*( 1) H 15 0.00053 0.47121 113. RY*( 2) H 15 0.00006 2.16607 114. RY*( 3) H 15 0.00005 2.15227 115. RY*( 4) H 15 0.00001 2.78000 116. RY*( 1) H 16 0.00050 0.47117 117. RY*( 2) H 16 0.00005 2.16739 118. RY*( 3) H 16 0.00006 2.17398 119. RY*( 4) H 16 0.00000 2.77516 120. RY*( 1) O 17 0.00185 1.01112 121. RY*( 2) O 17 0.00125 0.92547 122. RY*( 3) O 17 0.00015 1.39483 123. RY*( 4) O 17 0.00006 1.01349 124. RY*( 5) O 17 0.00000 3.53820 125. RY*( 6) O 17 0.00001 2.19980 126. RY*( 7) O 17 0.00000 2.09381 127. RY*( 8) O 17 0.00001 1.87042 128. RY*( 9) O 17 0.00001 1.90370 129. RY*( 10) O 17 0.00000 2.12780 130. RY*( 1) H 18 0.00123 1.27858 131. RY*( 2) H 18 0.00081 1.83462 132. RY*( 3) H 18 0.00064 1.84315 133. RY*( 4) H 18 0.00001 2.71620 134. BD*( 1) N 1 - C 2 0.08997 0.01922 135. BD*( 1) N 1 - C 5 0.01703 0.07166 136. BD*( 1) N 1 - C 9 0.01842 0.07050 137. BD*( 1) N 1 - C 13 0.01905 0.07160 138. BD*( 1) C 2 - H 3 0.01894 0.26421 139. BD*( 1) C 2 - H 4 0.02207 0.27799 140. BD*( 1) C 2 - O 17 0.00724 0.14645 141. BD*( 1) C 5 - H 6 0.00514 0.27583 142. BD*( 1) C 5 - H 7 0.00521 0.27737 143. BD*( 1) C 5 - H 8 0.00457 0.28028 144. BD*( 1) C 9 - H 10 0.00645 0.29787 145. BD*( 1) C 9 - H 11 0.00475 0.28336 146. BD*( 1) C 9 - H 12 0.00456 0.28446 147. BD*( 1) C 13 - H 14 0.00663 0.28330 148. BD*( 1) C 13 - H 15 0.00505 0.27343 149. BD*( 1) C 13 - H 16 0.00478 0.28046 150. BD*( 1) O 17 - H 18 0.00587 0.28903 ------------------------------- Total Lewis 49.69153 ( 99.3831%) Valence non-Lewis 0.24573 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-291|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|ACC2 12|12-Mar-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Opt_OH_func_2||1,1|N,0,-0.40006142,0.00971508 ,0.00218403|C,0,0.90502492,-0.56415884,-0.61289802|H,0,0.87354853,-0.3 0968291,-1.67660486|H,0,0.82890055,-1.64610987,-0.47892711|C,0,-1.5708 7536,-0.56741949,-0.7444365|H,0,-1.52185101,-0.2545493,-1.78825076|H,0 ,-1.53630596,-1.65551338,-0.67745154|H,0,-2.49269896,-0.2006044,-0.292 54197|C,0,-0.46541599,-0.38633529,1.45717263|H,0,0.43695803,-0.0311848 7,1.95207479|H,0,-0.52468314,-1.4732916,1.52287161|H,0,-1.35275602,0.0 6358952,1.90261088|C,0,-0.40080032,1.50954682,-0.11305839|H,0,0.456325 88,1.90168344,0.43232874|H,0,-0.34417107,1.78615407,-1.16715142|H,0,-1 .32359807,1.89644637,0.31939196|O,0,2.00458176,-0.08700497,0.05802937| H,0,2.45650758,0.60129782,-0.44855173||Version=EM64W-G09RevD.01|State= 1-A|HF=-289.3947072|RMSD=3.611e-009|Dipole=-0.5792391,0.3119675,-0.522 6615|Quadrupole=0.9132695,-0.2935712,-0.6196983,2.1121835,-2.2537271,- 0.2376311|PG=C01 [X(C4H12N1O1)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 12 13:15:32 2015.