Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69709/Gau-2319.inp -scrdir=/home/scan-user-1/run/69709/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2320. 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 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3661321.cx1b/rwf ----------------------------------------------- # ub3lyp/3-21g pop=(nbo,full) geom=connectivity ----------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --- CO1 --- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.39697 -2.89233 1.30914 H 4.48746 -2.93946 1.31473 H 3.0573 -1.85978 1.26643 H 2.98682 -3.4196 2.17054 C 1.36122 -3.62347 0.05168 H 1.01599 -2.59287 0.0084 H 1.02597 -4.1794 -0.82583 H 1.04012 -4.12187 0.96642 C 3.45873 -4.9971 -0.05503 H 3.08835 -5.46446 -0.96905 H 4.54847 -4.93887 -0.06659 H 3.12148 -5.55835 0.81719 N 2.89367 -3.58523 0.03777 C 3.3562 -2.77507 -1.18339 H 4.45185 -2.78144 -1.16106 H 2.98446 -3.30795 -2.06593 O 2.77017 -1.49278 -0.97948 H 3.00057 -0.86825 -1.71631 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396972 -2.892331 1.309143 2 1 0 4.487456 -2.939457 1.314727 3 1 0 3.057300 -1.859779 1.266428 4 1 0 2.986818 -3.419598 2.170541 5 6 0 1.361225 -3.623470 0.051681 6 1 0 1.015993 -2.592866 0.008399 7 1 0 1.025971 -4.179405 -0.825829 8 1 0 1.040116 -4.121873 0.966423 9 6 0 3.458729 -4.997096 -0.055033 10 1 0 3.088348 -5.464459 -0.969054 11 1 0 4.548468 -4.938869 -0.066587 12 1 0 3.121483 -5.558349 0.817186 13 7 0 2.893668 -3.585228 0.037773 14 6 0 3.356202 -2.775068 -1.183388 15 1 0 4.451847 -2.781436 -1.161062 16 1 0 2.984464 -3.307950 -2.065931 17 8 0 2.770166 -1.492780 -0.979477 18 1 0 3.000567 -0.868246 -1.716307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091517 0.000000 3 H 1.087827 1.792592 0.000000 4 H 1.090066 1.793006 1.804280 0.000000 5 C 2.502007 3.440419 2.731828 2.678373 0.000000 6 H 2.729593 3.725276 2.507387 3.040147 1.087751 7 H 3.440394 4.254566 3.726192 3.660664 1.091551 8 H 2.680298 3.661090 3.045670 2.394313 1.090078 9 C 2.508949 2.677387 3.427851 2.768461 2.509534 10 H 3.449822 3.680869 4.241705 3.748176 2.722884 11 H 2.721561 2.430926 3.671690 3.122768 3.450041 12 H 2.724989 2.995334 3.726307 2.534553 2.725485 13 N 1.532907 2.141914 2.124511 2.141217 1.532983 14 C 2.495622 2.747243 2.632242 3.435216 2.495019 15 H 2.688303 2.481082 2.947358 3.695015 3.425158 16 H 3.425497 3.718013 3.634160 4.237943 2.686771 17 O 2.754889 3.210193 2.293736 3.698944 2.754676 18 H 3.661612 3.960798 3.143734 4.649427 3.661213 6 7 8 9 10 6 H 0.000000 7 H 1.792524 0.000000 8 H 1.804510 1.793231 0.000000 9 C 3.428018 2.679749 2.767503 0.000000 10 H 3.673706 2.434189 3.121516 1.091351 0.000000 11 H 4.241195 3.682556 3.747416 1.091355 1.795172 12 H 3.725764 2.998693 2.533343 1.090644 1.789013 13 N 2.123985 2.141763 2.141503 1.523573 2.140820 14 C 2.632515 2.744083 3.435088 2.494215 2.711183 15 H 3.634321 3.715283 4.238263 2.668095 3.015727 16 H 2.947723 2.476486 3.692984 2.668679 2.421665 17 O 2.294169 3.206833 3.700234 3.689031 3.984418 18 H 3.144433 3.956735 4.650430 4.474052 4.657388 11 12 13 14 15 11 H 0.000000 12 H 1.789160 0.000000 13 N 2.140467 2.133680 0.000000 14 C 2.711232 3.435702 1.536728 0.000000 15 H 2.421100 3.659860 2.123960 1.095891 0.000000 16 H 3.017181 3.659977 2.123840 1.095917 1.802559 17 O 3.983875 4.458730 2.329891 1.424528 2.126419 18 H 4.656988 5.332004 3.235771 2.011578 2.464712 16 17 18 16 H 0.000000 17 O 2.126299 0.000000 18 H 2.464681 0.992998 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 -0.365278 -0.904129 -1.238279 2 1 0 -0.461416 -0.272812 -2.123493 3 1 0 0.593361 -1.418299 -1.235411 4 1 0 -1.200510 -1.601549 -1.173194 5 6 0 -0.364069 -0.868977 1.263481 6 1 0 0.593341 -1.385213 1.271758 7 1 0 -0.455378 -0.212331 2.130639 8 1 0 -1.201405 -1.565626 1.220850 9 6 0 -1.644379 0.872147 -0.012079 10 1 0 -1.638571 1.505873 0.876404 11 1 0 -1.638626 1.479832 -0.918579 12 1 0 -2.518266 0.219664 -0.002442 13 7 0 -0.396054 -0.001245 0.000130 14 6 0 0.849697 0.898465 -0.012466 15 1 0 0.782328 1.506238 -0.921889 16 1 0 0.782968 1.530269 0.880509 17 8 0 1.933708 -0.025685 -0.000371 18 1 0 2.809052 0.443115 -0.007032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5037055 2.6995917 2.6965037 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7525220851 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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: Alpha Orbitals: 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) Beta Orbitals: 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) The electronic state of the initial guess is 1-A. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579586. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806309685 A.U. after 13 cycles Convg = 0.6245D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Beta Orbitals: 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22803 -14.56359 -10.41082 -10.35028 -10.33870 Alpha occ. eigenvalues -- -10.33820 -1.22910 -1.16766 -0.92054 -0.91375 Alpha occ. eigenvalues -- -0.90677 -0.79585 -0.72659 -0.69823 -0.69459 Alpha occ. eigenvalues -- -0.65609 -0.63885 -0.60225 -0.58802 -0.57875 Alpha occ. eigenvalues -- -0.57461 -0.56963 -0.56926 -0.52194 -0.45244 Alpha virt. eigenvalues -- -0.11006 -0.08401 -0.05564 -0.05447 -0.05163 Alpha virt. eigenvalues -- -0.03389 -0.00648 -0.00007 0.00079 0.01082 Alpha virt. eigenvalues -- 0.01149 0.01940 0.03232 0.04153 0.05460 Alpha virt. eigenvalues -- 0.06864 0.07076 0.45022 0.45383 0.45421 Alpha virt. eigenvalues -- 0.46164 0.48732 0.51024 0.57783 0.59480 Alpha virt. eigenvalues -- 0.60442 0.72920 0.77701 0.78497 0.79735 Alpha virt. eigenvalues -- 0.82791 0.84519 0.85238 0.86188 0.90372 Alpha virt. eigenvalues -- 0.90859 0.92165 0.93420 0.95376 0.98639 Alpha virt. eigenvalues -- 0.99764 1.20761 1.25057 1.26445 1.27899 Alpha virt. eigenvalues -- 1.47582 1.47616 1.69982 1.77743 1.79112 Alpha virt. eigenvalues -- 1.80526 2.55816 2.85936 Beta occ. eigenvalues -- -19.22803 -14.56359 -10.41082 -10.35028 -10.33870 Beta occ. eigenvalues -- -10.33820 -1.22910 -1.16766 -0.92054 -0.91375 Beta occ. eigenvalues -- -0.90677 -0.79585 -0.72659 -0.69823 -0.69459 Beta occ. eigenvalues -- -0.65609 -0.63885 -0.60225 -0.58802 -0.57875 Beta occ. eigenvalues -- -0.57461 -0.56963 -0.56926 -0.52194 -0.45244 Beta virt. eigenvalues -- -0.11006 -0.08401 -0.05564 -0.05447 -0.05163 Beta virt. eigenvalues -- -0.03389 -0.00648 -0.00007 0.00079 0.01082 Beta virt. eigenvalues -- 0.01149 0.01940 0.03232 0.04153 0.05460 Beta virt. eigenvalues -- 0.06864 0.07076 0.45022 0.45383 0.45421 Beta virt. eigenvalues -- 0.46164 0.48732 0.51024 0.57783 0.59480 Beta virt. eigenvalues -- 0.60442 0.72920 0.77701 0.78497 0.79735 Beta virt. eigenvalues -- 0.82791 0.84519 0.85238 0.86188 0.90372 Beta virt. eigenvalues -- 0.90859 0.92165 0.93420 0.95376 0.98639 Beta virt. eigenvalues -- 0.99764 1.20761 1.25057 1.26445 1.27899 Beta virt. eigenvalues -- 1.47582 1.47616 1.69982 1.77743 1.79112 Beta virt. eigenvalues -- 1.80526 2.55816 2.85936 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.22803 -14.56359 -10.41082 -10.35028 -10.33870 1 1 C 1S 0.00013 -0.00054 -0.00387 -0.02029 -0.68120 2 2S 0.00096 -0.00154 -0.00300 -0.00464 -0.07890 3 2PX 0.00017 -0.00002 -0.00101 0.00097 -0.00001 4 2PY 0.00024 0.00152 -0.00104 -0.00080 -0.00030 5 2PZ 0.00002 0.00202 -0.00015 -0.00017 -0.00165 6 3S -0.00259 0.01580 0.00641 0.00749 0.06130 7 3PX -0.00137 -0.00025 0.00484 -0.00492 0.00057 8 3PY -0.00074 0.00378 0.00523 0.00384 -0.00064 9 3PZ 0.00001 0.00531 0.00072 0.00072 0.00565 10 2 H 1S 0.00044 -0.00109 -0.00083 -0.00087 0.00031 11 2S 0.00011 -0.00162 -0.00244 -0.00234 -0.00892 12 3 H 1S -0.00043 -0.00117 -0.00119 0.00007 -0.00029 13 2S 0.00209 -0.00161 -0.00087 0.00256 -0.01258 14 4 H 1S 0.00008 -0.00115 0.00024 -0.00071 -0.00028 15 2S -0.00066 -0.00166 0.00290 -0.00221 -0.01221 16 5 C 1S 0.00013 -0.00054 -0.00388 -0.02032 0.71357 17 2S 0.00096 -0.00154 -0.00301 -0.00464 0.08249 18 2PX 0.00017 -0.00002 -0.00102 0.00097 0.00001 19 2PY 0.00023 0.00146 -0.00104 -0.00080 0.00031 20 2PZ -0.00003 -0.00207 0.00018 0.00019 -0.00167 21 3S -0.00259 0.01580 0.00644 0.00748 -0.06379 22 3PX -0.00138 -0.00025 0.00486 -0.00491 -0.00058 23 3PY -0.00074 0.00363 0.00521 0.00382 0.00063 24 3PZ 0.00002 -0.00541 -0.00087 -0.00082 0.00554 25 6 H 1S -0.00043 -0.00117 -0.00119 0.00007 0.00026 26 2S 0.00209 -0.00161 -0.00089 0.00256 0.01303 27 7 H 1S 0.00044 -0.00110 -0.00083 -0.00087 -0.00031 28 2S 0.00010 -0.00162 -0.00245 -0.00234 0.00952 29 8 H 1S 0.00008 -0.00115 0.00024 -0.00071 0.00023 30 2S -0.00066 -0.00166 0.00291 -0.00221 0.01265 31 9 C 1S -0.00010 -0.00054 -0.00460 0.98577 0.00067 32 2S -0.00067 -0.00160 -0.00310 0.11154 0.00000 33 2PX -0.00047 0.00210 -0.00119 0.00122 -0.00001 34 2PY -0.00021 -0.00141 -0.00067 -0.00082 0.00001 35 2PZ 0.00000 0.00002 0.00001 0.00001 -0.00139 36 3S 0.00098 0.01620 0.00709 -0.08183 0.00013 37 3PX 0.00272 0.00551 0.00601 -0.00224 0.00002 38 3PY 0.00154 -0.00402 0.00337 0.00154 -0.00002 39 3PZ -0.00002 0.00006 -0.00005 -0.00001 0.00688 40 10 H 1S -0.00048 -0.00117 -0.00085 -0.00037 -0.00068 41 2S -0.00007 -0.00147 -0.00238 0.01560 -0.00332 42 11 H 1S -0.00048 -0.00117 -0.00085 -0.00037 0.00066 43 2S -0.00007 -0.00147 -0.00239 0.01561 0.00336 44 12 H 1S 0.00025 -0.00115 0.00015 -0.00032 -0.00002 45 2S 0.00139 -0.00172 0.00287 0.01545 -0.00005 46 13 N 1S 0.00023 0.98550 0.00003 0.00009 0.00000 47 2S 0.00122 0.11433 0.00072 0.00099 0.00004 48 2PX 0.00000 0.00003 0.00062 -0.00063 0.00000 49 2PY 0.00008 0.00016 0.00043 0.00045 0.00000 50 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00098 51 3S -0.00543 -0.07879 0.00452 0.00339 0.00011 52 3PX -0.00333 -0.00073 0.00529 -0.00424 -0.00003 53 3PY -0.00195 -0.00074 0.00387 0.00312 -0.00003 54 3PZ 0.00003 0.00001 -0.00006 -0.00004 0.00597 55 14 C 1S -0.00087 -0.00066 0.98625 0.00382 0.00011 56 2S -0.00344 -0.00214 0.11105 -0.00195 -0.00009 57 2PX 0.00164 -0.00180 -0.00162 0.00101 0.00001 58 2PY -0.00079 -0.00149 -0.00099 -0.00047 0.00000 59 2PZ 0.00001 0.00002 0.00002 0.00001 -0.00159 60 3S 0.02061 0.01794 -0.07772 0.00595 0.00025 61 3PX 0.00633 -0.00615 0.00734 -0.00582 -0.00004 62 3PY -0.01008 -0.00504 0.00132 0.00304 -0.00006 63 3PZ 0.00014 0.00007 -0.00004 -0.00004 0.00830 64 15 H 1S -0.00119 -0.00126 -0.00033 -0.00087 0.00090 65 2S -0.00077 -0.00182 0.01585 -0.00188 0.00371 66 16 H 1S -0.00119 -0.00126 -0.00033 -0.00087 -0.00093 67 2S -0.00078 -0.00181 0.01587 -0.00188 -0.00369 68 17 O 1S 0.98247 0.00010 -0.00007 -0.00005 0.00000 69 2S 0.10499 0.00087 -0.00033 -0.00046 0.00003 70 2PX -0.00062 0.00012 -0.00011 0.00011 0.00000 71 2PY 0.00356 0.00004 0.00034 -0.00019 0.00000 72 2PZ -0.00005 0.00000 0.00000 0.00000 0.00022 73 3S -0.05009 -0.00383 0.00781 0.00211 -0.00012 74 3PX 0.00445 0.00148 -0.00276 -0.00076 0.00004 75 3PY 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-0.00048 -0.03832 0.00117 56 2S -0.00348 0.10656 0.00504 0.03741 -0.00116 57 2PX 0.00044 0.03153 -0.09311 -0.02442 0.00054 58 2PY 0.00111 -0.06613 0.00539 0.03936 -0.00080 59 2PZ 0.00002 0.00089 -0.00004 -0.00071 -0.04919 60 3S 0.01003 0.14595 -0.01659 0.11129 -0.00339 61 3PX -0.00176 -0.00377 0.00009 -0.01043 0.00038 62 3PY -0.00697 0.01796 0.00066 0.00757 -0.00019 63 3PZ -0.00009 -0.00023 0.00001 -0.00012 -0.00801 64 15 H 1S -0.00064 0.02805 0.00537 0.03239 0.01751 65 2S 0.00042 -0.00984 0.00487 0.00993 0.01697 66 16 H 1S -0.00060 0.02805 0.00537 0.03224 -0.01896 67 2S 0.00058 -0.00985 0.00486 0.00978 -0.01708 68 17 O 1S 0.00015 -0.17755 0.13022 0.00343 -0.00044 69 2S 0.00114 0.16604 -0.12383 -0.00213 0.00041 70 2PX 0.00006 -0.01525 -0.01863 0.00765 0.00077 71 2PY -0.00003 0.08187 -0.06057 0.01422 -0.00025 72 2PZ -0.00001 -0.00110 0.00083 -0.00025 -0.01409 73 3S -0.00488 0.54250 -0.40517 -0.02134 0.00170 74 3PX 0.00174 -0.02380 -0.00787 0.01195 0.00049 75 3PY -0.00048 0.08864 -0.06850 0.01284 -0.00021 76 3PZ 0.00004 -0.00119 0.00092 -0.00023 -0.01631 77 18 H 1S 0.00031 0.07877 -0.06984 0.00423 0.00057 78 2S -0.00035 0.01091 -0.01768 -0.00131 0.00032 11 12 13 14 15 O O O O O Eigenvalues -- -0.90677 -0.79585 -0.72659 -0.69823 -0.69459 1 1 C 1S 0.04245 0.08374 -0.01612 -0.05082 0.02528 2 2S -0.04053 -0.08158 0.01543 0.04480 -0.02376 3 2PX 0.03476 0.00024 -0.07443 -0.01286 -0.09141 4 2PY 0.01191 0.05611 0.00270 -0.13806 -0.02036 5 2PZ -0.00849 0.07974 -0.03435 -0.07006 0.11703 6 3S -0.11806 -0.28890 0.06646 0.22661 -0.10776 7 3PX 0.00352 0.00065 -0.05063 -0.01206 -0.05782 8 3PY -0.00672 0.02194 0.00216 -0.07524 -0.02378 9 3PZ -0.00438 0.02940 -0.01457 -0.02358 0.06285 10 2 H 1S -0.01945 -0.07483 0.03221 0.02108 -0.07772 11 2S 0.00450 -0.02739 0.01926 -0.00627 -0.04618 12 3 H 1S -0.01211 -0.06964 -0.03193 0.06478 -0.05842 13 2S -0.00218 -0.01243 -0.02834 0.02342 -0.04021 14 4 H 1S -0.03974 -0.07444 0.04064 0.08984 0.03513 15 2S -0.02070 -0.02494 0.01883 0.04071 0.03501 16 5 C 1S 0.04445 0.08371 -0.01610 0.05079 0.02547 17 2S -0.04243 -0.08154 0.01541 -0.04478 -0.02392 18 2PX 0.03479 0.00010 -0.07441 0.01319 -0.09153 19 2PY 0.01177 0.05378 0.00376 0.13617 -0.02313 20 2PZ 0.00812 -0.08124 0.03436 -0.07353 -0.11653 21 3S -0.12390 -0.28874 0.06636 -0.22641 -0.10859 22 3PX 0.00346 0.00058 -0.05063 0.01226 -0.05787 23 3PY -0.00678 0.02108 0.00257 0.07467 -0.02532 24 3PZ 0.00467 -0.02996 0.01452 -0.02548 -0.06221 25 6 H 1S -0.01316 -0.06961 -0.03198 -0.06469 -0.05848 26 2S -0.00213 -0.01242 -0.02838 -0.02334 -0.04019 27 7 H 1S -0.02058 -0.07479 0.03212 -0.02074 -0.07794 28 2S 0.00440 -0.02741 0.01929 0.00649 -0.04619 29 8 H 1S -0.04077 -0.07440 0.04070 -0.09001 0.03476 30 2S -0.02073 -0.02494 0.01885 -0.04086 0.03482 31 9 C 1S 0.09645 0.06700 0.05339 -0.00003 0.00358 32 2S -0.09135 -0.06681 -0.04759 0.00003 -0.00201 33 2PX 0.02001 0.08330 0.10738 0.00004 -0.07153 34 2PY 0.03242 -0.06353 -0.06899 0.00213 -0.13723 35 2PZ -0.00074 0.00090 0.00096 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-0.02746 0.00012 -0.05002 56 2S 0.15270 -0.08372 0.02340 -0.00013 0.04868 57 2PX -0.06696 -0.05786 -0.05277 -0.00035 0.19210 58 2PY 0.00086 -0.08459 0.24393 0.00303 0.05475 59 2PZ -0.00032 0.00112 -0.00327 0.23521 -0.00034 60 3S 0.45575 -0.28225 0.12027 -0.00050 0.21936 61 3PX -0.05042 -0.01079 -0.02643 -0.00016 0.09552 62 3PY 0.00876 -0.04929 0.15348 0.00222 0.04137 63 3PZ -0.00011 0.00063 -0.00205 0.17464 -0.00025 64 15 H 1S 0.09119 -0.08245 0.09635 -0.11171 0.04760 65 2S 0.00145 -0.02729 0.05143 -0.07147 0.00807 66 16 H 1S 0.09094 -0.08247 0.09633 0.11148 0.04803 67 2S 0.00117 -0.02732 0.05144 0.07144 0.00834 68 17 O 1S 0.06202 -0.02913 0.01873 -0.00005 0.02023 69 2S -0.05762 0.02861 -0.01712 0.00005 -0.01943 70 2PX -0.12146 0.08700 0.25831 0.00041 -0.16127 71 2PY 0.00359 -0.02666 0.04993 0.00085 0.09282 72 2PZ -0.00010 0.00031 -0.00076 0.07766 -0.00103 73 3S -0.23683 0.11464 -0.07676 0.00018 -0.08523 74 3PX -0.08271 0.06813 0.23079 0.00037 -0.14134 75 3PY -0.00770 -0.01865 0.04910 0.00071 0.08595 76 3PZ 0.00002 0.00022 -0.00074 0.06624 -0.00096 77 18 H 1S -0.08645 0.05633 0.14489 0.00020 -0.08354 78 2S -0.04689 0.03651 0.10049 0.00016 -0.06998 16 17 18 19 20 O O O O O Eigenvalues -- -0.65609 -0.63885 -0.60225 -0.58802 -0.57875 1 1 C 1S 0.01073 0.00734 0.00096 0.00518 -0.00882 2 2S -0.00792 -0.00621 -0.00086 -0.00324 0.00480 3 2PX 0.08586 -0.11460 -0.06854 -0.18377 -0.01299 4 2PY -0.05383 0.07625 -0.16448 -0.14483 0.16911 5 2PZ 0.14837 0.02940 0.07409 -0.03863 0.00307 6 3S -0.05842 -0.04414 -0.00442 -0.01535 0.04748 7 3PX 0.05643 -0.09881 -0.04815 -0.15578 -0.00628 8 3PY -0.05597 0.04419 -0.13275 -0.10110 0.12724 9 3PZ 0.09467 0.01275 0.07133 -0.01907 -0.01317 10 2 H 1S -0.10398 0.01301 -0.09923 -0.02078 0.07568 11 2S -0.06460 0.01266 -0.06996 -0.00513 0.06134 12 3 H 1S 0.04775 -0.09141 0.01474 -0.05933 -0.06513 13 2S 0.02979 -0.05786 0.01756 -0.02841 -0.08259 14 4 H 1S -0.02268 0.01691 0.10860 0.15297 -0.07244 15 2S -0.01658 0.00646 0.08293 0.11651 -0.07670 16 5 C 1S 0.01076 -0.00728 0.00094 -0.00517 -0.00877 17 2S -0.00794 0.00614 -0.00085 0.00320 0.00476 18 2PX 0.08564 0.11500 -0.06838 0.18387 -0.01339 19 2PY -0.05790 -0.07499 -0.16664 0.14399 0.16905 20 2PZ -0.14692 0.03111 -0.06945 -0.04295 -0.00724 21 3S -0.05852 0.04388 -0.00429 0.01541 0.04731 22 3PX 0.05621 0.09915 -0.04804 0.15588 -0.00671 23 3PY -0.05858 -0.04358 -0.13484 0.10071 0.12763 24 3PZ -0.09313 0.01367 -0.06759 -0.02217 0.00997 25 6 H 1S 0.04790 0.09137 0.01533 0.05901 -0.06565 26 2S 0.02989 0.05775 0.01799 0.02809 -0.08292 27 7 H 1S -0.10381 -0.01276 -0.09956 0.02136 0.07608 28 2S -0.06448 -0.01238 -0.07023 0.00560 0.06174 29 8 H 1S -0.02304 -0.01751 0.10829 -0.15332 -0.07207 30 2S -0.01684 -0.00690 0.08267 -0.11685 -0.07645 31 9 C 1S -0.02215 -0.00002 -0.00131 -0.00001 0.00451 32 2S 0.01967 0.00002 0.00026 0.00001 -0.00346 33 2PX -0.13784 -0.00029 0.23051 0.00012 0.07322 34 2PY 0.12032 -0.00296 0.18593 -0.00207 0.24013 35 2PZ -0.00142 -0.21315 -0.00283 -0.15385 -0.00300 36 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-0.00037 0.28188 0.00059 -0.04964 0.02475 71 72 73 74 75 V V V V V Eigenvalues -- 1.47582 1.47616 1.69982 1.77743 1.79112 1 1 C 1S -0.02409 0.00193 0.01144 0.02929 0.01523 2 2S -0.15940 0.16406 0.02998 0.94506 0.50039 3 2PX 0.03132 0.01240 -0.06090 -0.07870 0.13888 4 2PY 0.11371 -0.07856 -0.05033 0.14101 0.09449 5 2PZ 0.06376 -0.04808 -0.08452 0.00084 0.00936 6 3S 0.80342 -0.49899 -0.37499 -1.84476 -0.93393 7 3PX -0.20380 -0.07224 -0.14394 0.23721 -0.42667 8 3PY 0.16768 0.21107 0.11845 -0.45224 -0.31628 9 3PZ 0.21326 0.00174 -0.08754 -0.02681 0.00237 10 2 H 1S -0.07011 -0.00359 0.01800 0.19566 0.09506 11 2S -0.13066 0.02014 -0.05915 0.44015 0.25495 12 3 H 1S -0.18712 -0.11490 0.01068 0.09906 0.14014 13 2S 0.23798 0.41630 0.25913 0.06061 0.21095 14 4 H 1S -0.09334 0.04023 0.00760 0.12810 -0.00621 15 2S -0.16412 0.11023 0.05115 0.27638 -0.11185 16 5 C 1S 0.02408 0.00191 0.01150 0.02929 0.01339 17 2S 0.15999 0.16486 0.03286 0.94517 0.43795 18 2PX -0.03136 0.01221 -0.06086 -0.07807 0.13876 19 2PY -0.11160 -0.07719 -0.04795 0.14120 0.09356 20 2PZ 0.06720 0.04991 0.08554 -0.00465 -0.00521 21 3S -0.80430 -0.49991 -0.38023 -1.84495 -0.81349 22 3PX 0.20402 -0.07137 -0.14392 0.23412 -0.42577 23 3PY -0.16220 0.21126 0.12095 -0.45254 -0.31570 24 3PZ 0.21653 -0.00693 0.08556 0.03898 -0.01394 25 6 H 1S 0.18718 -0.11496 0.01083 0.09924 0.13084 26 2S -0.23793 0.41637 0.26051 0.06169 0.18872 27 7 H 1S 0.07011 -0.00362 0.01845 0.19576 0.08806 28 2S 0.13155 0.02009 -0.05882 0.44036 0.24365 29 8 H 1S 0.09320 0.04029 0.00769 0.12809 -0.01576 30 2S 0.16460 0.11061 0.05189 0.27481 -0.13260 31 9 C 1S -0.00001 -0.00235 -0.02164 -0.04955 0.03093 32 2S 0.00022 0.05889 0.11086 -1.56668 0.90110 33 2PX 0.00007 0.04200 0.19719 -0.05610 0.13561 34 2PY -0.00129 -0.01875 -0.06591 0.13965 0.08036 35 2PZ -0.08224 0.00021 0.00076 -0.00190 0.00196 36 3S 0.00006 0.03657 0.47964 3.10617 -1.82055 37 3PX 0.00006 0.00072 0.03591 0.21830 -0.51147 38 3PY -0.00224 0.01594 -0.23203 -0.47248 -0.23050 39 3PZ -0.13872 0.00015 0.00398 0.00590 -0.00704 40 10 H 1S 0.07774 -0.00629 -0.04613 -0.20560 0.17711 41 2S -0.01241 -0.01546 0.01710 -0.40254 0.37637 42 11 H 1S -0.07782 -0.00608 -0.04598 -0.20570 0.17442 43 2S 0.01277 -0.01530 0.01773 -0.40356 0.36745 44 12 H 1S 0.00003 0.01209 -0.07423 -0.27846 0.06790 45 2S -0.00017 -0.02179 -0.11764 -0.56981 0.01982 46 13 N 1S -0.00002 -0.00702 0.01133 -0.00036 -0.00079 47 2S 0.00007 0.02335 0.05597 0.01661 -0.01061 48 2PX -0.00058 -0.03520 -0.45326 0.01980 -0.04110 49 2PY -0.00757 0.11982 0.28453 -0.05341 -0.06562 50 2PZ -0.52506 -0.00144 -0.00360 0.00074 -0.00160 51 3S 0.00016 0.02744 -0.41368 -0.04038 0.05070 52 3PX 0.00167 0.12070 0.74454 0.25875 -0.56582 53 3PY 0.01990 -0.24840 -0.79513 -0.55115 -0.17960 54 3PZ 1.37541 0.00315 0.01100 0.00794 -0.00684 55 14 C 1S 0.00004 0.03060 -0.01834 -0.00892 -0.05331 56 2S 0.00038 0.11603 -0.30490 -0.27679 -1.70773 57 2PX 0.00019 -0.15357 0.15065 -0.04324 0.17730 58 2PY 0.00127 0.14598 -0.05234 0.12703 0.08695 59 2PZ 0.09360 -0.00193 0.00036 -0.00190 0.00243 60 3S -0.00131 -0.87180 0.83847 0.48458 3.15925 61 3PX 0.00009 -0.38575 -0.34482 0.10186 -0.68467 62 3PY -0.01400 0.03416 -0.14462 -0.45207 -0.21760 63 3PZ -1.07123 -0.00031 0.00317 0.00714 -0.01055 64 15 H 1S -0.30249 0.14930 -0.08139 -0.00687 -0.26575 65 2S -0.22769 0.05764 -0.08426 0.04939 -0.49010 66 16 H 1S 0.30298 0.14933 -0.08185 -0.00706 -0.26113 67 2S 0.22754 0.05753 -0.08492 0.04834 -0.48007 68 17 O 1S -0.00001 -0.05150 -0.00275 0.02275 0.03674 69 2S 0.00003 0.20549 -0.08236 -0.14123 -0.17414 70 2PX -0.00043 0.39881 -0.83528 -0.03348 0.18819 71 2PY -0.01130 -0.87955 -0.30091 -0.00792 -0.01672 72 2PZ -0.84171 0.01158 0.00449 0.00014 -0.00153 73 3S 0.00018 0.13319 0.19507 -0.08768 -0.22433 74 3PX 0.00042 -0.59392 1.41207 0.19641 -0.03104 75 3PY 0.01462 1.19316 0.47150 -0.02372 -0.09270 76 3PZ 1.08535 -0.01572 -0.00717 0.00012 0.00519 77 18 H 1S 0.00000 -0.24579 -0.48018 -0.01032 0.09686 78 2S -0.00004 0.34700 -0.33379 -0.13041 -0.06800 76 77 78 V V V Eigenvalues -- 1.80526 2.55816 2.85936 1 1 C 1S 0.04458 0.04738 0.00337 2 2S 1.46351 0.20967 -0.11916 3 2PX 0.01218 0.00846 -0.02019 4 2PY 0.01862 -0.10359 -0.07071 5 2PZ 0.16510 -0.15407 -0.04870 6 3S -2.83135 -1.08238 0.06505 7 3PX -0.07455 -0.02329 0.10826 8 3PY -0.02588 -0.18381 0.07991 9 3PZ -0.50048 -0.20921 -0.04947 10 2 H 1S 0.17460 0.10908 -0.03172 11 2S 0.26186 0.13482 -0.01300 12 3 H 1S 0.21737 0.08776 0.03676 13 2S 0.54705 0.16851 -0.09154 14 4 H 1S 0.21763 0.09838 0.01443 15 2S 0.46875 0.10700 0.07715 16 5 C 1S -0.04518 0.04740 0.00335 17 2S -1.48306 0.20985 -0.11940 18 2PX -0.01794 0.00860 -0.02022 19 2PY -0.01813 -0.09919 -0.06922 20 2PZ 0.16626 0.15682 0.05086 21 3S 2.86703 -1.08261 0.06552 22 3PX 0.09149 -0.02329 0.10907 23 3PY 0.02588 -0.17799 0.08101 24 3PZ -0.50123 0.21469 0.04645 25 6 H 1S -0.22375 0.08780 0.03663 26 2S -0.55386 0.16870 -0.09189 27 7 H 1S -0.17856 0.10919 -0.03192 28 2S -0.27238 0.13464 -0.01246 29 8 H 1S -0.21648 0.09840 0.01451 30 2S -0.46399 0.10680 0.07712 31 9 C 1S -0.00072 0.04180 0.01973 32 2S -0.01915 0.11487 0.12154 33 2PX -0.00260 -0.17093 -0.02903 34 2PY 0.00029 0.10989 0.02788 35 2PZ 0.14653 -0.00152 -0.00038 36 3S 0.03995 -0.90298 -0.43242 37 3PX 0.01109 -0.15630 -0.19496 38 3PY -0.00291 0.17239 0.02597 39 3PZ -0.48880 -0.00254 -0.00030 40 10 H 1S 0.05815 0.07839 0.06564 41 2S 0.20401 0.10593 0.02362 42 11 H 1S -0.06569 0.07853 0.06562 43 2S -0.21998 0.10557 0.02372 44 12 H 1S -0.00190 0.09172 0.02513 45 2S -0.00019 0.13733 0.01177 46 13 N 1S 0.00003 -0.01822 -0.02114 47 2S 0.00026 -1.90441 -0.66496 48 2PX -0.00007 -0.00420 0.01315 49 2PY -0.00002 -0.00207 -0.01026 50 2PZ -0.12106 0.00002 0.00013 51 3S -0.00147 3.28244 1.39194 52 3PX 0.01400 -0.04378 0.24764 53 3PY -0.00307 -0.04305 0.23708 54 3PZ -0.43391 0.00071 -0.00339 55 14 C 1S 0.00118 0.02547 0.08570 56 2S 0.03637 0.04048 0.50559 57 2PX -0.00346 0.18613 -0.11035 58 2PY 0.00065 0.09431 0.09388 59 2PZ 0.18407 -0.00142 -0.00112 60 3S -0.06795 -0.49137 -2.04693 61 3PX 0.01391 0.35233 -0.19297 62 3PY -0.00423 -0.00760 0.66145 63 3PZ -0.70831 0.00038 -0.00940 64 15 H 1S -0.10885 0.05427 0.17285 65 2S -0.25644 0.09419 0.15111 66 16 H 1S 0.12006 0.05423 0.17315 67 2S 0.27700 0.09372 0.15133 68 17 O 1S -0.00081 -0.02957 0.05687 69 2S 0.00378 0.48823 -1.61238 70 2PX -0.00465 -0.05891 0.09531 71 2PY -0.00109 0.04883 -0.17806 72 2PZ -0.07280 -0.00066 0.00235 73 3S 0.00524 -0.54168 2.37086 74 3PX 0.00164 0.05318 -0.39857 75 3PY 0.00531 -0.13261 0.61469 76 3PZ 0.18280 0.00176 -0.00807 77 18 H 1S -0.00252 0.06700 -0.27440 78 2S 0.00128 0.03658 -0.13030 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.22803 -14.56359 -10.41082 -10.35028 -10.33870 1 1 C 1S 0.00013 -0.00054 -0.00387 -0.02029 -0.68120 2 2S 0.00096 -0.00154 -0.00300 -0.00464 -0.07890 3 2PX 0.00017 -0.00002 -0.00101 0.00097 -0.00001 4 2PY 0.00024 0.00152 -0.00104 -0.00080 -0.00030 5 2PZ 0.00002 0.00202 -0.00015 -0.00017 -0.00165 6 3S -0.00259 0.01580 0.00641 0.00749 0.06130 7 3PX -0.00137 -0.00025 0.00484 -0.00492 0.00057 8 3PY -0.00074 0.00378 0.00523 0.00384 -0.00064 9 3PZ 0.00001 0.00531 0.00072 0.00072 0.00565 10 2 H 1S 0.00044 -0.00109 -0.00083 -0.00087 0.00031 11 2S 0.00011 -0.00162 -0.00244 -0.00234 -0.00892 12 3 H 1S -0.00043 -0.00117 -0.00119 0.00007 -0.00029 13 2S 0.00209 -0.00161 -0.00087 0.00256 -0.01258 14 4 H 1S 0.00008 -0.00115 0.00024 -0.00071 -0.00028 15 2S -0.00066 -0.00166 0.00290 -0.00221 -0.01221 16 5 C 1S 0.00013 -0.00054 -0.00388 -0.02032 0.71357 17 2S 0.00096 -0.00154 -0.00301 -0.00464 0.08249 18 2PX 0.00017 -0.00002 -0.00102 0.00097 0.00001 19 2PY 0.00023 0.00146 -0.00104 -0.00080 0.00031 20 2PZ -0.00003 -0.00207 0.00018 0.00019 -0.00167 21 3S -0.00259 0.01580 0.00644 0.00748 -0.06379 22 3PX -0.00138 -0.00025 0.00486 -0.00491 -0.00058 23 3PY -0.00074 0.00363 0.00521 0.00382 0.00063 24 3PZ 0.00002 -0.00541 -0.00087 -0.00082 0.00554 25 6 H 1S -0.00043 -0.00117 -0.00119 0.00007 0.00026 26 2S 0.00209 -0.00161 -0.00089 0.00256 0.01303 27 7 H 1S 0.00044 -0.00110 -0.00083 -0.00087 -0.00031 28 2S 0.00010 -0.00162 -0.00245 -0.00234 0.00952 29 8 H 1S 0.00008 -0.00115 0.00024 -0.00071 0.00023 30 2S -0.00066 -0.00166 0.00291 -0.00221 0.01265 31 9 C 1S -0.00010 -0.00054 -0.00460 0.98577 0.00067 32 2S -0.00067 -0.00160 -0.00310 0.11154 0.00000 33 2PX -0.00047 0.00210 -0.00119 0.00122 -0.00001 34 2PY -0.00021 -0.00141 -0.00067 -0.00082 0.00001 35 2PZ 0.00000 0.00002 0.00001 0.00001 -0.00139 36 3S 0.00098 0.01620 0.00709 -0.08183 0.00013 37 3PX 0.00272 0.00551 0.00601 -0.00224 0.00002 38 3PY 0.00154 -0.00402 0.00337 0.00154 -0.00002 39 3PZ -0.00002 0.00006 -0.00005 -0.00001 0.00688 40 10 H 1S -0.00048 -0.00117 -0.00085 -0.00037 -0.00068 41 2S -0.00007 -0.00147 -0.00238 0.01560 -0.00332 42 11 H 1S -0.00048 -0.00117 -0.00085 -0.00037 0.00066 43 2S -0.00007 -0.00147 -0.00239 0.01561 0.00336 44 12 H 1S 0.00025 -0.00115 0.00015 -0.00032 -0.00002 45 2S 0.00139 -0.00172 0.00287 0.01545 -0.00005 46 13 N 1S 0.00023 0.98550 0.00003 0.00009 0.00000 47 2S 0.00122 0.11433 0.00072 0.00099 0.00004 48 2PX 0.00000 0.00003 0.00062 -0.00063 0.00000 49 2PY 0.00008 0.00016 0.00043 0.00045 0.00000 50 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00098 51 3S -0.00543 -0.07879 0.00452 0.00339 0.00011 52 3PX -0.00333 -0.00073 0.00529 -0.00424 -0.00003 53 3PY -0.00195 -0.00074 0.00387 0.00312 -0.00003 54 3PZ 0.00003 0.00001 -0.00006 -0.00004 0.00597 55 14 C 1S -0.00087 -0.00066 0.98625 0.00382 0.00011 56 2S -0.00344 -0.00214 0.11105 -0.00195 -0.00009 57 2PX 0.00164 -0.00180 -0.00162 0.00101 0.00001 58 2PY -0.00079 -0.00149 -0.00099 -0.00047 0.00000 59 2PZ 0.00001 0.00002 0.00002 0.00001 -0.00159 60 3S 0.02061 0.01794 -0.07772 0.00595 0.00025 61 3PX 0.00633 -0.00615 0.00734 -0.00582 -0.00004 62 3PY -0.01008 -0.00504 0.00132 0.00304 -0.00006 63 3PZ 0.00014 0.00007 -0.00004 -0.00004 0.00830 64 15 H 1S -0.00119 -0.00126 -0.00033 -0.00087 0.00090 65 2S -0.00077 -0.00182 0.01585 -0.00188 0.00371 66 16 H 1S -0.00119 -0.00126 -0.00033 -0.00087 -0.00093 67 2S -0.00078 -0.00181 0.01587 -0.00188 -0.00369 68 17 O 1S 0.98247 0.00010 -0.00007 -0.00005 0.00000 69 2S 0.10499 0.00087 -0.00033 -0.00046 0.00003 70 2PX -0.00062 0.00012 -0.00011 0.00011 0.00000 71 2PY 0.00356 0.00004 0.00034 -0.00019 0.00000 72 2PZ -0.00005 0.00000 0.00000 0.00000 0.00022 73 3S -0.05009 -0.00383 0.00781 0.00211 -0.00012 74 3PX 0.00445 0.00148 -0.00276 -0.00076 0.00004 75 3PY -0.00908 -0.00066 0.00044 0.00105 -0.00003 76 3PZ 0.00012 0.00001 0.00000 -0.00001 -0.00152 77 18 H 1S 0.00293 0.00011 -0.00035 -0.00032 0.00001 78 2S 0.00525 0.00048 0.00265 0.00095 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.33820 -1.22910 -1.16766 -0.92054 -0.91375 1 1 C 1S 0.71284 -0.02911 -0.05056 0.09213 -0.14616 2 2S 0.07902 0.03235 0.05648 -0.08794 0.13968 3 2PX -0.00001 0.00275 -0.00424 -0.01457 -0.00230 4 2PY 0.00113 0.01706 0.02968 0.01266 0.03099 5 2PZ 0.00010 0.02260 0.03997 -0.02953 0.00086 6 3S -0.05498 0.03605 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0.01072 0.03093 0.01990 66 16 H 1S 0.01077 0.00013 0.01958 0.04530 0.06520 67 2S 0.00246 0.00010 0.01172 0.02994 0.01987 68 17 O 1S -0.00002 -0.00007 -0.00008 0.00000 0.00193 69 2S 0.00015 0.00087 0.00099 0.00000 -0.00315 70 2PX 0.00192 0.00681 0.00708 0.00000 0.00989 71 2PY 0.00164 0.00902 0.00343 0.00000 0.00378 72 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 73 3S -0.00128 0.00614 0.00726 0.00000 -0.05778 74 3PX 0.00991 0.01811 0.02570 0.00000 0.02883 75 3PY 0.01077 0.03724 0.00809 0.00000 0.01154 76 3PZ 0.00000 0.00001 0.00000 -0.00413 0.00000 77 18 H 1S -0.00004 -0.00028 -0.00005 0.00000 -0.00494 78 2S -0.00125 -0.00405 -0.00050 0.00000 -0.01396 61 62 63 64 65 61 3PX 0.11068 62 3PY 0.00000 0.09925 63 3PZ 0.00000 0.00000 0.21647 64 15 H 1S 0.00062 0.01880 0.05316 0.19222 65 2S 0.00053 0.01364 0.03984 0.09167 0.14521 66 16 H 1S 0.00061 0.02052 0.05145 -0.00025 -0.00755 67 2S 0.00052 0.01491 0.03858 -0.00755 -0.02767 68 17 O 1S 0.00177 0.00064 0.00000 0.00000 -0.00003 69 2S -0.00486 0.00158 0.00000 0.00000 0.00010 70 2PX 0.00210 0.00812 0.00000 0.00000 -0.00036 71 2PY 0.01479 -0.00002 0.00000 -0.00001 -0.00148 72 2PZ 0.00000 0.00000 0.01007 -0.00001 -0.00205 73 3S -0.04129 0.00793 0.00000 -0.00024 0.00333 74 3PX 0.00156 0.02343 0.00000 -0.00041 -0.00210 75 3PY 0.05021 -0.00004 0.00001 -0.00130 -0.01041 76 3PZ 0.00001 0.00001 0.04130 -0.00168 -0.01585 77 18 H 1S -0.00063 -0.00169 0.00000 0.00000 -0.00020 78 2S -0.00364 -0.00255 0.00000 -0.00012 -0.00067 66 67 68 69 70 66 16 H 1S 0.19222 67 2S 0.09168 0.14524 68 17 O 1S 0.00000 -0.00003 2.05401 69 2S 0.00000 0.00010 0.01901 0.13003 70 2PX 0.00000 -0.00036 0.00000 0.00000 0.34177 71 2PY -0.00001 -0.00160 0.00000 0.00000 0.00000 72 2PZ -0.00001 -0.00194 0.00000 0.00000 0.00000 73 3S -0.00024 0.00333 -0.09289 0.27443 0.00000 74 3PX -0.00040 -0.00209 0.00000 0.00000 0.15047 75 3PY -0.00140 -0.01129 0.00000 0.00000 0.00000 76 3PZ -0.00159 -0.01499 0.00000 0.00000 0.00000 77 18 H 1S 0.00000 -0.00020 -0.00050 0.00465 0.03299 78 2S -0.00012 -0.00067 0.00081 -0.00024 0.01552 71 72 73 74 75 71 2PY 0.41898 72 2PZ 0.00000 0.56562 73 3S 0.00000 0.00000 1.38705 74 3PX 0.00000 0.00000 0.00000 0.26886 75 3PY 0.22085 0.00000 0.00000 0.00000 0.46930 76 3PZ 0.00000 0.31348 0.00000 0.00000 0.00000 77 18 H 1S 0.00997 0.00000 0.02526 0.08463 0.03245 78 2S 0.00376 0.00000 -0.01864 0.05193 0.01555 76 77 78 76 3PZ 0.70122 77 18 H 1S 0.00001 0.16019 78 2S 0.00000 0.06766 0.07550 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.98644 0.99322 0.99322 0.00000 2 2S 0.37450 0.18725 0.18725 0.00000 3 2PX 0.62214 0.31107 0.31107 0.00000 4 2PY 0.54318 0.27159 0.27159 0.00000 5 2PZ 0.47938 0.23969 0.23969 0.00000 6 3S 1.09318 0.54659 0.54659 0.00000 7 3PX 0.56737 0.28368 0.28368 0.00000 8 3PY 0.44194 0.22097 0.22097 0.00000 9 3PZ 0.32216 0.16108 0.16108 0.00000 10 2 H 1S 0.46890 0.23445 0.23445 0.00000 11 2S 0.27454 0.13727 0.13727 0.00000 12 3 H 1S 0.46296 0.23148 0.23148 0.00000 13 2S 0.24480 0.12240 0.12240 0.00000 14 4 H 1S 0.46856 0.23428 0.23428 0.00000 15 2S 0.26942 0.13471 0.13471 0.00000 16 5 C 1S 1.98644 0.99322 0.99322 0.00000 17 2S 0.37452 0.18726 0.18726 0.00000 18 2PX 0.62212 0.31106 0.31106 0.00000 19 2PY 0.54837 0.27418 0.27418 0.00000 20 2PZ 0.47417 0.23708 0.23708 0.00000 21 3S 1.09323 0.54661 0.54661 0.00000 22 3PX 0.56721 0.28361 0.28361 0.00000 23 3PY 0.45094 0.22547 0.22547 0.00000 24 3PZ 0.31320 0.15660 0.15660 0.00000 25 6 H 1S 0.46301 0.23150 0.23150 0.00000 26 2S 0.24473 0.12237 0.12237 0.00000 27 7 H 1S 0.46889 0.23445 0.23445 0.00000 28 2S 0.27458 0.13729 0.13729 0.00000 29 8 H 1S 0.46856 0.23428 0.23428 0.00000 30 2S 0.26946 0.13473 0.13473 0.00000 31 9 C 1S 1.98633 0.99317 0.99317 0.00000 32 2S 0.37412 0.18706 0.18706 0.00000 33 2PX 0.48679 0.24339 0.24339 0.00000 34 2PY 0.55038 0.27519 0.27519 0.00000 35 2PZ 0.61041 0.30520 0.30520 0.00000 36 3S 1.08724 0.54362 0.54362 0.00000 37 3PX 0.33221 0.16611 0.16611 0.00000 38 3PY 0.44555 0.22277 0.22277 0.00000 39 3PZ 0.55396 0.27698 0.27698 0.00000 40 10 H 1S 0.46778 0.23389 0.23389 0.00000 41 2S 0.26682 0.13341 0.13341 0.00000 42 11 H 1S 0.46779 0.23389 0.23389 0.00000 43 2S 0.26682 0.13341 0.13341 0.00000 44 12 H 1S 0.46618 0.23309 0.23309 0.00000 45 2S 0.25900 0.12950 0.12950 0.00000 46 13 N 1S 1.98788 0.99394 0.99394 0.00000 47 2S 0.36250 0.18125 0.18125 0.00000 48 2PX 0.60629 0.30315 0.30315 0.00000 49 2PY 0.60700 0.30350 0.30350 0.00000 50 2PZ 0.61421 0.30711 0.30711 0.00000 51 3S 1.37862 0.68931 0.68931 0.00000 52 3PX 0.65089 0.32545 0.32545 0.00000 53 3PY 0.66168 0.33084 0.33084 0.00000 54 3PZ 0.67877 0.33938 0.33938 0.00000 55 14 C 1S 1.98631 0.99316 0.99316 0.00000 56 2S 0.38483 0.19242 0.19242 0.00000 57 2PX 0.43796 0.21898 0.21898 0.00000 58 2PY 0.51364 0.25682 0.25682 0.00000 59 2PZ 0.63245 0.31622 0.31622 0.00000 60 3S 0.95605 0.47802 0.47802 0.00000 61 3PX 0.19350 0.09675 0.09675 0.00000 62 3PY 0.28993 0.14496 0.14496 0.00000 63 3PZ 0.54838 0.27419 0.27419 0.00000 64 15 H 1S 0.47857 0.23928 0.23928 0.00000 65 2S 0.27306 0.13653 0.13653 0.00000 66 16 H 1S 0.47856 0.23928 0.23928 0.00000 67 2S 0.27307 0.13653 0.13653 0.00000 68 17 O 1S 1.98447 0.99224 0.99224 0.00000 69 2S 0.42368 0.21184 0.21184 0.00000 70 2PX 0.57344 0.28672 0.28672 0.00000 71 2PY 0.68467 0.34234 0.34234 0.00000 72 2PZ 0.88595 0.44298 0.44298 0.00000 73 3S 1.49746 0.74873 0.74873 0.00000 74 3PX 0.63547 0.31773 0.31773 0.00000 75 3PY 0.84155 0.42078 0.42078 0.00000 76 3PZ 1.02242 0.51121 0.51121 0.00000 77 18 H 1S 0.40929 0.20465 0.20465 0.00000 78 2S 0.18714 0.09357 0.09357 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372889 0.358960 0.346996 0.359654 -0.061415 -0.000997 2 H 0.358960 0.445242 -0.019419 -0.021456 0.002737 0.000000 3 H 0.346996 -0.019419 0.404606 -0.017094 -0.000988 0.002408 4 H 0.359654 -0.021456 -0.017094 0.436741 -0.001589 -0.000200 5 C -0.061415 0.002737 -0.000988 -0.001589 5.372786 0.347054 6 H -0.000997 0.000000 0.002408 -0.000200 0.347054 0.404609 7 H 0.002739 -0.000082 -0.000001 0.000020 0.358965 -0.019443 8 H -0.001582 0.000019 -0.000196 0.002763 0.359642 -0.017076 9 C -0.059547 -0.001473 0.002549 -0.000904 -0.059412 0.002550 10 H 0.002818 0.000002 -0.000071 -0.000025 -0.001137 -0.000022 11 H -0.001151 0.002746 -0.000022 -0.000172 0.002815 -0.000071 12 H -0.000971 -0.000224 -0.000005 0.002066 -0.000975 -0.000005 13 N 0.178048 -0.025534 -0.026523 -0.024723 0.177993 -0.026547 14 C -0.059519 -0.000922 -0.003966 0.002887 -0.059694 -0.003954 15 H -0.003685 0.003205 -0.000329 -0.000094 0.003275 0.000395 16 H 0.003270 -0.000076 0.000397 -0.000043 -0.003713 -0.000326 17 O -0.006497 -0.000269 0.019881 0.000146 -0.006443 0.019831 18 H 0.000288 -0.000014 -0.000463 -0.000002 0.000287 -0.000462 7 8 9 10 11 12 1 C 0.002739 -0.001582 -0.059547 0.002818 -0.001151 -0.000971 2 H -0.000082 0.000019 -0.001473 0.000002 0.002746 -0.000224 3 H -0.000001 -0.000196 0.002549 -0.000071 -0.000022 -0.000005 4 H 0.000020 0.002763 -0.000904 -0.000025 -0.000172 0.002066 5 C 0.358965 0.359642 -0.059412 -0.001137 0.002815 -0.000975 6 H -0.019443 -0.017076 0.002550 -0.000022 -0.000071 -0.000005 7 H 0.445273 -0.021440 -0.001464 0.002726 0.000001 -0.000222 8 H -0.021440 0.436738 -0.000911 -0.000173 -0.000025 0.002075 9 C -0.001464 -0.000911 5.338997 0.358916 0.358912 0.362136 10 H 0.002726 -0.000173 0.358916 0.436539 -0.020724 -0.020155 11 H 0.000001 -0.000025 0.358912 -0.020724 0.436554 -0.020141 12 H -0.000222 0.002075 0.362136 -0.020155 -0.020141 0.422800 13 N -0.025532 -0.024708 0.185284 -0.025597 -0.025624 -0.023695 14 C -0.000939 0.002890 -0.061108 -0.001423 -0.001425 0.002643 15 H -0.000077 -0.000043 0.000738 -0.000423 0.003362 -0.000066 16 H 0.003240 -0.000094 0.000736 0.003358 -0.000422 -0.000067 17 O -0.000276 0.000147 0.001080 -0.000003 -0.000003 -0.000018 18 H -0.000014 -0.000002 -0.000083 -0.000001 -0.000001 0.000001 13 14 15 16 17 18 1 C 0.178048 -0.059519 -0.003685 0.003270 -0.006497 0.000288 2 H -0.025534 -0.000922 0.003205 -0.000076 -0.000269 -0.000014 3 H -0.026523 -0.003966 -0.000329 0.000397 0.019881 -0.000463 4 H -0.024723 0.002887 -0.000094 -0.000043 0.000146 -0.000002 5 C 0.177993 -0.059694 0.003275 -0.003713 -0.006443 0.000287 6 H -0.026547 -0.003954 0.000395 -0.000326 0.019831 -0.000462 7 H -0.025532 -0.000939 -0.000077 0.003240 -0.000276 -0.000014 8 H -0.024708 0.002890 -0.000043 -0.000094 0.000147 -0.000002 9 C 0.185284 -0.061108 0.000738 0.000736 0.001080 -0.000083 10 H -0.025597 -0.001423 -0.000423 0.003358 -0.000003 -0.000001 11 H -0.025624 -0.001425 0.003362 -0.000422 -0.000003 -0.000001 12 H -0.023695 0.002643 -0.000066 -0.000067 -0.000018 0.000001 13 N 7.173076 0.160746 -0.031596 -0.031605 -0.038651 0.003032 14 C 0.160746 5.075208 0.332714 0.332692 0.259535 -0.033320 15 H -0.031596 0.332714 0.520776 -0.043021 -0.032504 -0.000996 16 H -0.031605 0.332692 -0.043021 0.520813 -0.032520 -0.000993 17 O -0.038651 0.259535 -0.032504 -0.032520 8.107530 0.258164 18 H 0.003032 -0.033320 -0.000996 -0.000993 0.258164 0.371012 Mulliken atomic charges: 1 1 C -0.430297 2 H 0.256558 3 H 0.292240 4 H 0.262027 5 C -0.430190 6 H 0.292256 7 H 0.256524 8 H 0.261977 9 C -0.426996 10 H 0.265396 11 H 0.265390 12 H 0.274824 13 N -0.547844 14 C 0.056956 15 H 0.248370 16 H 0.248374 17 O -0.549130 18 H 0.403565 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.380527 5 C 0.380568 9 C 0.378614 13 N -0.547844 14 C 0.553700 17 O -0.145565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 607.9457 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6806 Y= 1.5921 Z= -0.0213 Tot= 1.7316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1477 YY= -30.4416 ZZ= -31.5750 XY= 3.4953 XZ= -0.0485 YZ= -0.0157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5737 YY= -1.7201 ZZ= -2.8535 XY= 3.4953 XZ= -0.0485 YZ= -0.0157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.5906 YYY= 0.4277 ZZZ= 0.0356 XYY= 1.0680 XXY= 9.8606 XXZ= -0.1446 XZZ= -0.2006 YZZ= -0.9072 YYZ= -0.0324 XYZ= -0.0149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -231.8374 YYYY= -186.4168 ZZZZ= -178.6593 XXXY= 22.6912 XXXZ= -0.3704 YYYX= 2.4423 YYYZ= 0.2456 ZZZX= 0.0351 ZZZY= -0.1357 XXYY= -76.5685 XXZZ= -90.8241 YYZZ= -56.2307 XXYZ= -0.2125 YYXZ= -0.0532 ZZXY= -0.3214 N-N= 2.837525220851D+02 E-N=-1.839227304099D+03 KE= 4.276258719555D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.228027 28.829024 2 O -14.563594 21.840257 3 O -10.410821 15.810252 4 O -10.350281 15.806109 5 O -10.338703 15.808282 6 O -10.338204 15.803808 7 O -1.229096 2.226213 8 O -1.167657 2.138484 9 O -0.920544 1.412807 10 O -0.913746 1.407315 11 O -0.906768 1.611343 12 O -0.795854 1.571718 13 O -0.726595 1.394609 14 O -0.698234 1.166977 15 O -0.694591 1.381402 16 O -0.656088 1.445441 17 O -0.638850 1.133193 18 O -0.602247 1.116266 19 O -0.588023 1.203855 20 O -0.578754 1.350736 21 O -0.574614 1.144906 22 O -0.569631 1.211133 23 O -0.569263 1.298287 24 O -0.521945 2.161370 25 O -0.452439 2.268169 26 V -0.110060 1.418362 27 V -0.084007 1.763923 28 V -0.055643 1.530362 29 V -0.054475 1.429787 30 V -0.051630 1.961748 31 V -0.033893 1.805028 32 V -0.006484 1.344732 33 V -0.000070 1.653388 34 V 0.000791 1.540313 35 V 0.010820 1.374482 36 V 0.011489 1.022377 37 V 0.019395 1.273574 38 V 0.032323 1.336090 39 V 0.041528 1.390315 40 V 0.054603 1.151567 41 V 0.068645 1.208746 42 V 0.070758 2.232275 43 V 0.450221 2.202032 44 V 0.453828 2.127735 45 V 0.454207 2.126026 46 V 0.461639 2.494745 47 V 0.487318 2.151287 48 V 0.510242 2.690224 49 V 0.577830 2.451216 50 V 0.594803 2.372963 51 V 0.604418 2.399195 52 V 0.729204 2.564260 53 V 0.777011 2.923298 54 V 0.784968 2.857682 55 V 0.797355 2.671280 56 V 0.827905 2.940842 57 V 0.845186 2.842332 58 V 0.852379 2.935390 59 V 0.861881 2.926814 60 V 0.903722 2.208167 61 V 0.908594 2.666583 62 V 0.921647 2.843890 63 V 0.934200 2.488539 64 V 0.953765 2.891643 65 V 0.986389 2.967047 66 V 0.997636 2.957972 67 V 1.207614 4.057484 68 V 1.250569 4.204200 69 V 1.264450 3.159939 70 V 1.278992 4.010712 71 V 1.475816 4.605432 72 V 1.476160 4.970451 73 V 1.699816 4.950175 74 V 1.777434 3.388284 75 V 1.791123 3.562966 76 V 1.805263 3.403736 77 V 2.558157 5.409458 78 V 2.859361 6.424176 Orbital energies and kinetic energies (beta): 1 2 1 O -19.228027 28.829024 2 O -14.563594 21.840257 3 O -10.410821 15.810252 4 O -10.350281 15.806109 5 O -10.338703 15.808282 6 O -10.338204 15.803808 7 O -1.229096 2.226213 8 O -1.167657 2.138484 9 O -0.920544 1.412807 10 O -0.913746 1.407315 11 O -0.906768 1.611343 12 O -0.795854 1.571718 13 O -0.726595 1.394609 14 O -0.698234 1.166977 15 O -0.694591 1.381402 16 O -0.656088 1.445441 17 O -0.638850 1.133193 18 O -0.602247 1.116266 19 O -0.588023 1.203855 20 O -0.578754 1.350736 21 O -0.574614 1.144906 22 O -0.569631 1.211133 23 O -0.569263 1.298287 24 O -0.521945 2.161370 25 O -0.452439 2.268169 26 V -0.110060 1.418362 27 V -0.084007 1.763923 28 V -0.055643 1.530362 29 V -0.054475 1.429787 30 V -0.051630 1.961748 31 V -0.033893 1.805028 32 V -0.006484 1.344732 33 V -0.000070 1.653388 34 V 0.000791 1.540313 35 V 0.010820 1.374482 36 V 0.011489 1.022377 37 V 0.019395 1.273574 38 V 0.032323 1.336090 39 V 0.041528 1.390315 40 V 0.054603 1.151567 41 V 0.068645 1.208746 42 V 0.070758 2.232275 43 V 0.450221 2.202032 44 V 0.453828 2.127735 45 V 0.454207 2.126026 46 V 0.461639 2.494745 47 V 0.487318 2.151287 48 V 0.510242 2.690224 49 V 0.577830 2.451216 50 V 0.594803 2.372963 51 V 0.604418 2.399195 52 V 0.729204 2.564260 53 V 0.777011 2.923298 54 V 0.784968 2.857682 55 V 0.797355 2.671280 56 V 0.827905 2.940842 57 V 0.845186 2.842332 58 V 0.852379 2.935390 59 V 0.861881 2.926814 60 V 0.903722 2.208167 61 V 0.908594 2.666583 62 V 0.921647 2.843890 63 V 0.934200 2.488539 64 V 0.953765 2.891643 65 V 0.986389 2.967047 66 V 0.997636 2.957972 67 V 1.207614 4.057484 68 V 1.250569 4.204200 69 V 1.264450 3.159939 70 V 1.278992 4.010712 71 V 1.475816 4.605432 72 V 1.476160 4.970451 73 V 1.699816 4.950175 74 V 1.777434 3.388284 75 V 1.791123 3.562966 76 V 1.805263 3.403736 77 V 2.558157 5.409458 78 V 2.859361 6.424176 Total kinetic energy from orbitals= 2.850839146370D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 N(14) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 O(17) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: CO1 Storage needed: 19320 in NPA, 24903 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99884 2 C 1 S Val( 2S) 1.13366 3 C 1 S Ryd( 3S) 0.00069 4 C 1 px Val( 2p) 1.30382 5 C 1 px Ryd( 3p) 0.00231 6 C 1 py Val( 2p) 1.10492 7 C 1 py Ryd( 3p) 0.00248 8 C 1 pz Val( 2p) 0.92667 9 C 1 pz Ryd( 3p) 0.00218 10 H 2 S Val( 1S) 0.74081 11 H 2 S Ryd( 2S) 0.00061 12 H 3 S Val( 1S) 0.71376 13 H 3 S Ryd( 2S) 0.00273 14 H 4 S Val( 1S) 0.73683 15 H 4 S Ryd( 2S) 0.00058 16 C 5 S Cor( 1S) 1.99884 17 C 5 S Val( 2S) 1.13371 18 C 5 S Ryd( 3S) 0.00069 19 C 5 px Val( 2p) 1.30370 20 C 5 px Ryd( 3p) 0.00231 21 C 5 py Val( 2p) 1.11931 22 C 5 py Ryd( 3p) 0.00246 23 C 5 pz Val( 2p) 0.91222 24 C 5 pz Ryd( 3p) 0.00220 25 H 6 S Val( 1S) 0.71379 26 H 6 S Ryd( 2S) 0.00272 27 H 7 S Val( 1S) 0.74082 28 H 7 S Ryd( 2S) 0.00061 29 H 8 S Val( 1S) 0.73684 30 H 8 S Ryd( 2S) 0.00058 31 C 9 S Cor( 1S) 1.99885 32 C 9 S Val( 2S) 1.12895 33 C 9 S Ryd( 3S) 0.00065 34 C 9 px Val( 2p) 0.93677 35 C 9 px Ryd( 3p) 0.00209 36 C 9 py Val( 2p) 1.11771 37 C 9 py Ryd( 3p) 0.00197 38 C 9 pz Val( 2p) 1.28926 39 C 9 pz Ryd( 3p) 0.00175 40 H 10 S Val( 1S) 0.73479 41 H 10 S Ryd( 2S) 0.00069 42 H 11 S Val( 1S) 0.73482 43 H 11 S Ryd( 2S) 0.00069 44 H 12 S Val( 1S) 0.72692 45 H 12 S Ryd( 2S) 0.00056 46 N 13 S Cor( 1S) 1.99944 47 N 13 S Val( 2S) 1.28510 48 N 13 S Ryd( 3S) 0.00023 49 N 13 px Val( 2p) 1.33907 50 N 13 px Ryd( 3p) 0.00024 51 N 13 py Val( 2p) 1.34798 52 N 13 py Ryd( 3p) 0.00032 53 N 13 pz Val( 2p) 1.35712 54 N 13 pz Ryd( 3p) 0.00017 55 C 14 S Cor( 1S) 1.99880 56 C 14 S Val( 2S) 1.06780 57 C 14 S Ryd( 3S) 0.00181 58 C 14 px Val( 2p) 0.68649 59 C 14 px Ryd( 3p) 0.00245 60 C 14 py Val( 2p) 0.90622 61 C 14 py Ryd( 3p) 0.00405 62 C 14 pz Val( 2p) 1.27314 63 C 14 pz Ryd( 3p) 0.00339 64 H 15 S Val( 1S) 0.76072 65 H 15 S Ryd( 2S) 0.00187 66 H 16 S Val( 1S) 0.76074 67 H 16 S Ryd( 2S) 0.00187 68 O 17 S Cor( 1S) 1.99971 69 O 17 S Val( 2S) 1.70346 70 O 17 S Ryd( 3S) 0.00042 71 O 17 px Val( 2p) 1.39236 72 O 17 px Ryd( 3p) 0.00063 73 O 17 py Val( 2p) 1.62604 74 O 17 py Ryd( 3p) 0.00063 75 O 17 pz Val( 2p) 1.95189 76 O 17 pz Ryd( 3p) 0.00098 77 H 18 S Val( 1S) 0.50625 78 H 18 S Ryd( 2S) 0.00044 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47557 1.99884 4.46907 0.00766 6.47557 H 2 0.25858 0.00000 0.74081 0.00061 0.74142 H 3 0.28351 0.00000 0.71376 0.00273 0.71649 H 4 0.26260 0.00000 0.73683 0.00058 0.73740 C 5 -0.47546 1.99884 4.46895 0.00767 6.47546 H 6 0.28348 0.00000 0.71379 0.00272 0.71652 H 7 0.25857 0.00000 0.74082 0.00061 0.74143 H 8 0.26258 0.00000 0.73684 0.00058 0.73742 C 9 -0.47801 1.99885 4.47269 0.00646 6.47801 H 10 0.26452 0.00000 0.73479 0.00069 0.73548 H 11 0.26449 0.00000 0.73482 0.00069 0.73551 H 12 0.27252 0.00000 0.72692 0.00056 0.72748 N 13 -0.32967 1.99944 5.32927 0.00096 7.32967 C 14 0.05587 1.99880 3.93365 0.01169 5.94413 H 15 0.23741 0.00000 0.76072 0.00187 0.76259 H 16 0.23739 0.00000 0.76074 0.00187 0.76261 O 17 -0.67612 1.99971 6.67375 0.00266 8.67612 H 18 0.49331 0.00000 0.50625 0.00044 0.50669 ======================================================================= * Total * 1.00000 11.99448 37.95448 0.05103 50.00000 Natural Population -------------------------------------------------------- Core 11.99448 ( 99.9540% of 12) Valence 37.95448 ( 99.8802% of 38) Natural Minimal Basis 49.94897 ( 99.8979% of 50) Natural Rydberg Basis 0.05103 ( 0.1021% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.34)3p( 0.01) H 2 1S( 0.74) H 3 1S( 0.71) H 4 1S( 0.74) C 5 [core]2S( 1.13)2p( 3.34)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.74) H 8 1S( 0.74) C 9 [core]2S( 1.13)2p( 3.34)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) N 13 [core]2S( 1.29)2p( 4.04) C 14 [core]2S( 1.07)2p( 2.87)3p( 0.01) H 15 1S( 0.76) H 16 1S( 0.76) O 17 [core]2S( 1.70)2p( 4.97) H 18 1S( 0.51) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99942 -10.20914 2 C 1 S Val( 2S) 0.56683 -0.48167 3 C 1 S Ryd( 3S) 0.00034 1.61320 4 C 1 px Val( 2p) 0.65191 -0.29619 5 C 1 px Ryd( 3p) 0.00116 0.69011 6 C 1 py Val( 2p) 0.55246 -0.28589 7 C 1 py Ryd( 3p) 0.00124 0.65796 8 C 1 pz Val( 2p) 0.46334 -0.27438 9 C 1 pz Ryd( 3p) 0.00109 0.62850 10 H 2 S Val( 1S) 0.37040 -0.10026 11 H 2 S Ryd( 2S) 0.00030 0.60489 12 H 3 S Val( 1S) 0.35688 -0.07449 13 H 3 S Ryd( 2S) 0.00136 0.63019 14 H 4 S Val( 1S) 0.36841 -0.09572 15 H 4 S Ryd( 2S) 0.00029 0.60141 16 C 5 S Cor( 1S) 0.99942 -10.20917 17 C 5 S Val( 2S) 0.56686 -0.48170 18 C 5 S Ryd( 3S) 0.00034 1.61328 19 C 5 px Val( 2p) 0.65185 -0.29617 20 C 5 px Ryd( 3p) 0.00116 0.69023 21 C 5 py Val( 2p) 0.55966 -0.28672 22 C 5 py Ryd( 3p) 0.00123 0.66049 23 C 5 pz Val( 2p) 0.45611 -0.27359 24 C 5 pz Ryd( 3p) 0.00110 0.62595 25 H 6 S Val( 1S) 0.35690 -0.07447 26 H 6 S Ryd( 2S) 0.00136 0.63020 27 H 7 S Val( 1S) 0.37041 -0.10032 28 H 7 S Ryd( 2S) 0.00030 0.60497 29 H 8 S Val( 1S) 0.36842 -0.09573 30 H 8 S Ryd( 2S) 0.00029 0.60134 31 C 9 S Cor( 1S) 0.99943 -10.22107 32 C 9 S Val( 2S) 0.56448 -0.49095 33 C 9 S Ryd( 3S) 0.00032 1.59678 34 C 9 px Val( 2p) 0.46838 -0.28668 35 C 9 px Ryd( 3p) 0.00104 0.61348 36 C 9 py Val( 2p) 0.55886 -0.29659 37 C 9 py Ryd( 3p) 0.00099 0.64261 38 C 9 pz Val( 2p) 0.64463 -0.30671 39 C 9 pz Ryd( 3p) 0.00087 0.67788 40 H 10 S Val( 1S) 0.36740 -0.10544 41 H 10 S Ryd( 2S) 0.00034 0.59541 42 H 11 S Val( 1S) 0.36741 -0.10548 43 H 11 S Ryd( 2S) 0.00034 0.59561 44 H 12 S Val( 1S) 0.36346 -0.09855 45 H 12 S Ryd( 2S) 0.00028 0.59067 46 N 13 S Cor( 1S) 0.99972 -14.36329 47 N 13 S Val( 2S) 0.64255 -0.86217 48 N 13 S Ryd( 3S) 0.00012 2.51736 49 N 13 px Val( 2p) 0.66953 -0.49364 50 N 13 px Ryd( 3p) 0.00012 1.20727 51 N 13 py Val( 2p) 0.67399 -0.49302 52 N 13 py Ryd( 3p) 0.00016 1.22030 53 N 13 pz Val( 2p) 0.67856 -0.49177 54 N 13 pz Ryd( 3p) 0.00009 1.22593 55 C 14 S Cor( 1S) 0.99940 -10.30050 56 C 14 S Val( 2S) 0.53390 -0.50069 57 C 14 S Ryd( 3S) 0.00090 1.55871 58 C 14 px Val( 2p) 0.34325 -0.29875 59 C 14 px Ryd( 3p) 0.00122 0.58279 60 C 14 py Val( 2p) 0.45311 -0.29397 61 C 14 py Ryd( 3p) 0.00202 0.63123 62 C 14 pz Val( 2p) 0.63657 -0.31607 63 C 14 pz Ryd( 3p) 0.00169 0.75834 64 H 15 S Val( 1S) 0.38036 -0.12183 65 H 15 S Ryd( 2S) 0.00094 0.57761 66 H 16 S Val( 1S) 0.38037 -0.12189 67 H 16 S Ryd( 2S) 0.00094 0.57778 68 O 17 S Cor( 1S) 0.99986 -18.99937 69 O 17 S Val( 2S) 0.85173 -1.11451 70 O 17 S Ryd( 3S) 0.00021 2.76670 71 O 17 px Val( 2p) 0.69618 -0.46098 72 O 17 px Ryd( 3p) 0.00031 1.56271 73 O 17 py Val( 2p) 0.81302 -0.46890 74 O 17 py Ryd( 3p) 0.00032 1.41481 75 O 17 pz Val( 2p) 0.97595 -0.46387 76 O 17 pz Ryd( 3p) 0.00049 1.38437 77 H 18 S Val( 1S) 0.25313 -0.11337 78 H 18 S Ryd( 2S) 0.00022 0.67519 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23779 0.99942 2.23453 0.00383 3.23779 H 2 0.12929 0.00000 0.37040 0.00030 0.37071 H 3 0.14175 0.00000 0.35688 0.00136 0.35825 H 4 0.13130 0.00000 0.36841 0.00029 0.36870 C 5 -0.23773 0.99942 2.23448 0.00383 3.23773 H 6 0.14174 0.00000 0.35690 0.00136 0.35826 H 7 0.12928 0.00000 0.37041 0.00030 0.37072 H 8 0.13129 0.00000 0.36842 0.00029 0.36871 C 9 -0.23900 0.99943 2.23635 0.00323 3.23900 H 10 0.13226 0.00000 0.36740 0.00034 0.36774 H 11 0.13225 0.00000 0.36741 0.00034 0.36775 H 12 0.13626 0.00000 0.36346 0.00028 0.36374 N 13 -0.16483 0.99972 2.66463 0.00048 3.66483 C 14 0.02793 0.99940 1.96682 0.00584 2.97207 H 15 0.11871 0.00000 0.38036 0.00094 0.38129 H 16 0.11870 0.00000 0.38037 0.00094 0.38130 O 17 -0.33806 0.99986 3.33688 0.00133 4.33806 H 18 0.24665 0.00000 0.25313 0.00022 0.25335 ======================================================================= * Total * 0.50000 5.99724 18.97724 0.02552 25.00000 Natural Population -------------------------------------------------------- Core 5.99724 ( 99.9540% of 6) Valence 18.97724 ( 99.8802% of 19) Natural Minimal Basis 24.97448 ( 99.8979% of 25) Natural Rydberg Basis 0.02552 ( 0.1021% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.57)2p( 1.67) H 2 1S( 0.37) H 3 1S( 0.36) H 4 1S( 0.37) C 5 [core]2S( 0.57)2p( 1.67) H 6 1S( 0.36) H 7 1S( 0.37) H 8 1S( 0.37) C 9 [core]2S( 0.56)2p( 1.67) H 10 1S( 0.37) H 11 1S( 0.37) H 12 1S( 0.36) N 13 [core]2S( 0.64)2p( 2.02) C 14 [core]2S( 0.53)2p( 1.43) H 15 1S( 0.38) H 16 1S( 0.38) O 17 [core]2S( 0.85)2p( 2.49) H 18 1S( 0.25) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 24.87048 0.12952 6 17 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99723 ( 99.954% of 6) Valence Lewis 18.87325 ( 99.333% of 19) ================== ============================ Total Lewis 24.87048 ( 99.482% of 25) ----------------------------------------------------- Valence non-Lewis 0.10902 ( 0.436% of 25) Rydberg non-Lewis 0.02050 ( 0.082% of 25) ================== ============================ Total non-Lewis 0.12952 ( 0.518% of 25) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99649) BD ( 1) C 1 - H 2 ( 62.98%) 0.7936* C 1 s( 26.94%)p 2.71( 73.06%) 0.0000 0.5191 -0.0029 -0.0786 0.0007 0.5145 -0.0188 -0.6777 -0.0104 ( 37.02%) 0.6085* H 2 s(100.00%) 1.0000 0.0003 2. (0.99632) BD ( 1) C 1 - H 3 ( 64.47%) 0.8029* C 1 s( 28.11%)p 2.56( 71.89%) 0.0001 0.5301 -0.0035 0.7478 -0.0096 -0.3990 -0.0056 0.0169 -0.0152 ( 35.53%) 0.5961* H 3 s(100.00%) 1.0000 0.0042 3. (0.99619) BD ( 1) C 1 - H 4 ( 63.16%) 0.7947* C 1 s( 27.44%)p 2.64( 72.56%) 0.0000 -0.5238 0.0020 0.6587 -0.0079 0.5349 0.0067 -0.0720 0.0173 ( 36.84%) 0.6070* H 4 s(100.00%) -1.0000 -0.0003 4. (0.99396) BD ( 1) C 1 - N 13 ( 33.00%) 0.5744* C 1 s( 17.52%)p 4.71( 82.48%) 0.0003 0.4181 0.0201 -0.0253 -0.0021 0.5380 0.0140 0.7308 0.0215 ( 67.00%) 0.8186* N 13 s( 25.18%)p 2.97( 74.82%) 0.0000 0.5018 0.0006 0.0105 -0.0017 -0.5079 -0.0004 -0.7000 0.0011 5. (0.99632) BD ( 1) C 5 - H 6 ( 64.47%) 0.8029* C 5 s( 28.11%)p 2.56( 71.89%) 0.0001 0.5301 -0.0035 0.7467 -0.0095 -0.4012 -0.0052 -0.0081 0.0154 ( 35.53%) 0.5961* H 6 s(100.00%) 1.0000 0.0042 6. (0.99649) BD ( 1) C 5 - H 7 ( 62.97%) 0.7936* C 5 s( 26.94%)p 2.71( 73.06%) 0.0000 0.5190 -0.0029 -0.0749 0.0007 0.5337 -0.0185 0.6631 0.0109 ( 37.03%) 0.6085* H 7 s(100.00%) 1.0000 0.0003 7. (0.99620) BD ( 1) C 5 - H 8 ( 63.16%) 0.7947* C 5 s( 27.45%)p 2.64( 72.55%) 0.0000 -0.5239 0.0020 0.6603 -0.0079 0.5349 0.0062 0.0547 -0.0174 ( 36.84%) 0.6070* H 8 s(100.00%) -1.0000 -0.0003 8. (0.99396) BD ( 1) C 5 - N 13 ( 32.99%) 0.5744* C 5 s( 17.51%)p 4.71( 82.49%) 0.0003 0.4180 0.0201 -0.0263 -0.0022 0.5172 0.0134 -0.7456 -0.0219 ( 67.01%) 0.8186* N 13 s( 25.18%)p 2.97( 74.82%) 0.0000 0.5018 0.0006 0.0109 -0.0018 -0.4881 -0.0004 0.7140 -0.0010 9. (0.99646) BD ( 1) C 9 - H 10 ( 63.29%) 0.7955* C 9 s( 27.19%)p 2.68( 72.81%) 0.0001 0.5214 -0.0032 0.0304 -0.0183 0.4864 0.0053 0.7001 -0.0081 ( 36.71%) 0.6059* H 10 s(100.00%) 1.0000 0.0005 10. (0.99646) BD ( 1) C 9 - H 11 ( 63.29%) 0.7955* C 9 s( 27.19%)p 2.68( 72.81%) 0.0001 0.5214 -0.0032 0.0302 -0.0183 0.4660 0.0056 -0.7139 0.0080 ( 36.71%) 0.6059* H 11 s(100.00%) 1.0000 0.0005 11. (0.99611) BD ( 1) C 9 - H 12 ( 63.65%) 0.7978* C 9 s( 27.29%)p 2.66( 72.71%) 0.0001 0.5224 -0.0025 -0.6677 -0.0067 -0.5299 0.0180 0.0078 -0.0002 ( 36.35%) 0.6029* H 12 s(100.00%) 1.0000 0.0003 12. (0.99393) BD ( 1) C 9 - N 13 ( 33.74%) 0.5809* C 9 s( 18.35%)p 4.45( 81.65%) -0.0003 -0.4279 -0.0200 -0.7424 -0.0201 0.5145 0.0174 -0.0073 -0.0003 ( 66.26%) 0.8140* N 13 s( 25.47%)p 2.93( 74.53%) 0.0000 -0.5047 -0.0010 0.7085 0.0018 -0.4933 0.0014 0.0067 0.0000 13. (0.99302) BD ( 1) N 13 - C 14 ( 66.18%) 0.8135* N 13 s( 24.16%)p 3.14( 75.84%) 0.0000 0.4916 0.0000 0.7056 0.0009 0.5104 -0.0010 -0.0073 0.0000 ( 33.82%) 0.5816* C 14 s( 19.01%)p 4.26( 80.99%) 0.0002 0.4358 0.0146 -0.7042 -0.0116 -0.5601 -0.0061 0.0077 0.0001 14. (0.99620) BD ( 1) C 14 - H 15 ( 62.65%) 0.7915* C 14 s( 29.62%)p 2.38( 70.38%) 0.0000 0.5442 -0.0101 -0.0224 0.0162 0.4411 0.0054 -0.7129 0.0129 ( 37.35%) 0.6111* H 15 s(100.00%) 1.0000 0.0063 15. (0.99619) BD ( 1) C 14 - H 16 ( 62.65%) 0.7915* C 14 s( 29.62%)p 2.38( 70.38%) 0.0000 0.5441 -0.0101 -0.0220 0.0162 0.4600 0.0051 0.7009 -0.0131 ( 37.35%) 0.6111* H 16 s(100.00%) 1.0000 0.0063 16. (0.99818) BD ( 1) C 14 - O 17 ( 35.29%) 0.5940* C 14 s( 21.81%)p 3.58( 78.19%) -0.0001 -0.4661 -0.0290 -0.7087 -0.0208 0.5277 0.0243 -0.0068 -0.0003 ( 64.71%) 0.8045* O 17 s( 25.92%)p 2.86( 74.08%) 0.0000 -0.5091 -0.0097 0.6053 0.0018 -0.6117 0.0084 0.0081 -0.0001 17. (0.98931) BD ( 1) O 17 - H 18 ( 74.58%) 0.8636* O 17 s( 18.60%)p 4.38( 81.40%) -0.0002 0.4312 0.0082 0.7944 0.0170 0.4270 -0.0149 -0.0061 0.0002 ( 25.42%) 0.5042* H 18 s(100.00%) 1.0000 0.0015 18. (0.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 19. (0.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 20. (0.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 21. (0.99972) CR ( 1) N 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99940) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 23. (0.99986) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 24. (0.97598) LP ( 1) O 17 s( 0.02%)p99.99( 99.98%) 0.0000 0.0128 -0.0001 -0.0004 0.0001 0.0021 -0.0001 0.9999 -0.0029 25. (0.97549) LP ( 2) O 17 s( 55.46%)p 0.80( 44.54%) 0.0001 0.7447 -0.0079 -0.0465 0.0053 -0.6657 -0.0007 -0.0081 0.0001 26. (0.00129) RY*( 1) C 1 s( 2.56%)p38.06( 97.44%) 0.0000 0.0079 0.1598 0.0089 0.7653 -0.0048 0.6191 -0.0168 0.0710 27. (0.00088) RY*( 2) C 1 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0004 0.0159 -0.0071 -0.5172 0.0075 0.6928 -0.0059 -0.5021 28. (0.00060) RY*( 3) C 1 s( 17.83%)p 4.61( 82.17%) 0.0000 0.0111 0.4221 -0.0046 -0.3795 -0.0232 0.2699 -0.0302 0.7768 29. (0.00009) RY*( 4) C 1 s( 79.57%)p 0.26( 20.43%) 30. (0.00030) RY*( 1) H 2 s(100.00%) -0.0003 1.0000 31. (0.00137) RY*( 1) H 3 s(100.00%) -0.0042 1.0000 32. (0.00029) RY*( 1) H 4 s(100.00%) -0.0003 1.0000 33. (0.00129) RY*( 1) C 5 s( 2.56%)p38.07( 97.44%) 0.0000 0.0079 0.1598 0.0089 0.7655 -0.0043 0.6167 0.0169 -0.0882 34. (0.00088) RY*( 2) C 5 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0004 0.0151 -0.0071 -0.5162 0.0076 0.7062 0.0057 0.4842 35. (0.00060) RY*( 3) C 5 s( 17.88%)p 4.59( 82.12%) 0.0000 0.0111 0.4227 -0.0045 -0.3804 -0.0223 0.2496 0.0309 -0.7828 36. (0.00009) RY*( 4) C 5 s( 79.53%)p 0.26( 20.47%) 37. (0.00137) RY*( 1) H 6 s(100.00%) -0.0042 1.0000 38. (0.00030) RY*( 1) H 7 s(100.00%) -0.0003 1.0000 39. (0.00029) RY*( 1) H 8 s(100.00%) -0.0003 1.0000 40. (0.00084) RY*( 1) C 9 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0017 0.0086 0.0096 0.5724 0.0101 0.8198 0.0000 -0.0031 41. (0.00081) RY*( 2) C 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0001 0.0053 -0.0001 -0.0075 -0.0114 -0.9999 42. (0.00046) RY*( 3) C 9 s( 28.83%)p 2.47( 71.17%) 0.0000 0.0113 0.5368 -0.0334 0.6882 0.0254 -0.4861 -0.0004 0.0075 43. (0.00007) RY*( 4) C 9 s( 71.14%)p 0.41( 28.86%) 44. (0.00034) RY*( 1) H 10 s(100.00%) -0.0005 1.0000 45. (0.00034) RY*( 1) H 11 s(100.00%) -0.0005 1.0000 46. (0.00028) RY*( 1) H 12 s(100.00%) -0.0003 1.0000 47. (0.00019) RY*( 1) N 13 s( 29.00%)p 2.45( 71.00%) 0.0000 0.0002 0.5385 0.0005 -0.2230 0.0010 0.8125 0.0000 -0.0108 48. (0.00011) RY*( 2) N 13 s( 6.91%)p13.47( 93.09%) 0.0000 0.0020 0.2629 -0.0017 0.9607 -0.0011 0.0894 0.0000 -0.0016 49. (0.00008) RY*( 3) N 13 s( 64.09%)p 0.56( 35.91%) 50. (0.00009) RY*( 4) N 13 s( 0.00%)p 1.00(100.00%) 51. (0.00205) RY*( 1) C 14 s( 14.82%)p 5.75( 85.18%) 0.0000 -0.0099 0.3848 -0.0151 -0.0515 0.0324 -0.9207 -0.0004 0.0130 52. (0.00143) RY*( 2) C 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -0.0006 -0.0002 -0.0141 -0.0184 -0.9997 53. (0.00082) RY*( 3) C 14 s( 11.04%)p 8.06( 88.96%) 0.0000 0.0192 0.3317 0.0195 -0.9234 0.0162 0.1903 -0.0002 -0.0021 54. (0.00014) RY*( 4) C 14 s( 74.08%)p 0.35( 25.92%) 0.0000 -0.0132 0.8606 -0.0132 0.3788 0.0171 0.3394 -0.0002 -0.0048 55. (0.00095) RY*( 1) H 15 s(100.00%) -0.0063 1.0000 56. (0.00095) RY*( 1) H 16 s(100.00%) -0.0063 1.0000 57. (0.00048) RY*( 1) O 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0135 0.0029 0.9999 58. (0.00014) RY*( 2) O 17 s( 17.36%)p 4.76( 82.64%) 0.0000 -0.0040 0.4167 0.0022 -0.5276 -0.0129 -0.7401 0.0002 0.0098 59. (0.00008) RY*( 3) O 17 s( 19.85%)p 4.04( 80.15%) 60. (0.00001) RY*( 4) O 17 s( 62.79%)p 0.59( 37.21%) 61. (0.00022) RY*( 1) H 18 s(100.00%) -0.0015 1.0000 62. (0.00231) BD*( 1) C 1 - H 2 ( 37.02%) 0.6085* C 1 s( 26.94%)p 2.71( 73.06%) 0.0000 -0.5191 0.0029 0.0786 -0.0007 -0.5145 0.0188 0.6777 0.0104 ( 62.98%) -0.7936* H 2 s(100.00%) -1.0000 -0.0003 63. (0.00448) BD*( 1) C 1 - H 3 ( 35.53%) 0.5961* C 1 s( 28.11%)p 2.56( 71.89%) -0.0001 -0.5301 0.0035 -0.7478 0.0096 0.3990 0.0056 -0.0169 0.0152 ( 64.47%) -0.8029* H 3 s(100.00%) -1.0000 -0.0042 64. (0.00225) BD*( 1) C 1 - H 4 ( 36.84%) 0.6070* C 1 s( 27.44%)p 2.64( 72.56%) 0.0000 0.5238 -0.0020 -0.6587 0.0079 -0.5349 -0.0067 0.0720 -0.0173 ( 63.16%) -0.7947* H 4 s(100.00%) 1.0000 0.0003 65. (0.00775) BD*( 1) C 1 - N 13 ( 67.00%) 0.8186* C 1 s( 17.52%)p 4.71( 82.48%) 0.0003 0.4181 0.0201 -0.0253 -0.0021 0.5380 0.0140 0.7308 0.0215 ( 33.00%) -0.5744* N 13 s( 25.18%)p 2.97( 74.82%) 0.0000 0.5018 0.0006 0.0105 -0.0017 -0.5079 -0.0004 -0.7000 0.0011 66. (0.00447) BD*( 1) C 5 - H 6 ( 35.53%) 0.5961* C 5 s( 28.11%)p 2.56( 71.89%) -0.0001 -0.5301 0.0035 -0.7467 0.0095 0.4012 0.0052 0.0081 -0.0154 ( 64.47%) -0.8029* H 6 s(100.00%) -1.0000 -0.0042 67. (0.00231) BD*( 1) C 5 - H 7 ( 37.03%) 0.6085* C 5 s( 26.94%)p 2.71( 73.06%) 0.0000 -0.5190 0.0029 0.0749 -0.0007 -0.5337 0.0185 -0.6631 -0.0109 ( 62.97%) -0.7936* H 7 s(100.00%) -1.0000 -0.0003 68. (0.00226) BD*( 1) C 5 - H 8 ( 36.84%) 0.6070* C 5 s( 27.45%)p 2.64( 72.55%) 0.0000 0.5239 -0.0020 -0.6603 0.0079 -0.5349 -0.0062 -0.0547 0.0174 ( 63.16%) -0.7947* H 8 s(100.00%) 1.0000 0.0003 69. (0.00775) BD*( 1) C 5 - N 13 ( 67.01%) 0.8186* C 5 s( 17.51%)p 4.71( 82.49%) 0.0003 0.4180 0.0201 -0.0263 -0.0022 0.5172 0.0134 -0.7456 -0.0219 ( 32.99%) -0.5744* N 13 s( 25.18%)p 2.97( 74.82%) 0.0000 0.5018 0.0006 0.0109 -0.0018 -0.4881 -0.0004 0.7140 -0.0010 70. (0.00248) BD*( 1) C 9 - H 10 ( 36.71%) 0.6059* C 9 s( 27.19%)p 2.68( 72.81%) -0.0001 -0.5214 0.0032 -0.0304 0.0183 -0.4864 -0.0053 -0.7001 0.0081 ( 63.29%) -0.7955* H 10 s(100.00%) -1.0000 -0.0005 71. (0.00248) BD*( 1) C 9 - H 11 ( 36.71%) 0.6059* C 9 s( 27.19%)p 2.68( 72.81%) -0.0001 -0.5214 0.0032 -0.0302 0.0183 -0.4660 -0.0056 0.7139 -0.0080 ( 63.29%) -0.7955* H 11 s(100.00%) -1.0000 -0.0005 72. (0.00211) BD*( 1) C 9 - H 12 ( 36.35%) 0.6029* C 9 s( 27.29%)p 2.66( 72.71%) -0.0001 -0.5224 0.0025 0.6677 0.0067 0.5299 -0.0180 -0.0078 0.0002 ( 63.65%) -0.7978* H 12 s(100.00%) -1.0000 -0.0003 73. (0.00634) BD*( 1) C 9 - N 13 ( 66.26%) 0.8140* C 9 s( 18.35%)p 4.45( 81.65%) -0.0003 -0.4279 -0.0200 -0.7424 -0.0201 0.5145 0.0174 -0.0073 -0.0003 ( 33.74%) -0.5809* N 13 s( 25.47%)p 2.93( 74.53%) 0.0000 -0.5047 -0.0010 0.7085 0.0018 -0.4933 0.0014 0.0067 0.0000 74. (0.02855) BD*( 1) N 13 - C 14 ( 33.82%) 0.5816* N 13 s( 24.16%)p 3.14( 75.84%) 0.0000 -0.4916 0.0000 -0.7056 -0.0009 -0.5104 0.0010 0.0073 0.0000 ( 66.18%) -0.8135* C 14 s( 19.01%)p 4.26( 80.99%) -0.0002 -0.4358 -0.0146 0.7042 0.0116 0.5601 0.0061 -0.0077 -0.0001 75. (0.01322) BD*( 1) C 14 - H 15 ( 37.35%) 0.6111* C 14 s( 29.62%)p 2.38( 70.38%) 0.0000 -0.5442 0.0101 0.0224 -0.0162 -0.4411 -0.0054 0.7129 -0.0129 ( 62.65%) -0.7915* H 15 s(100.00%) -1.0000 -0.0063 76. (0.01322) BD*( 1) C 14 - H 16 ( 37.35%) 0.6111* C 14 s( 29.62%)p 2.38( 70.38%) 0.0000 -0.5441 0.0101 0.0220 -0.0162 -0.4600 -0.0051 -0.7009 0.0131 ( 62.65%) -0.7915* H 16 s(100.00%) -1.0000 -0.0063 77. (0.00489) BD*( 1) C 14 - O 17 ( 64.71%) 0.8045* C 14 s( 21.81%)p 3.58( 78.19%) -0.0001 -0.4661 -0.0290 -0.7087 -0.0208 0.5277 0.0243 -0.0068 -0.0003 ( 35.29%) -0.5940* O 17 s( 25.92%)p 2.86( 74.08%) 0.0000 -0.5091 -0.0097 0.6053 0.0018 -0.6117 0.0084 0.0081 -0.0001 78. (0.00217) BD*( 1) O 17 - H 18 ( 25.42%) 0.5042* O 17 s( 18.60%)p 4.38( 81.40%) 0.0002 -0.4312 -0.0082 -0.7944 -0.0170 -0.4270 0.0149 0.0061 -0.0002 ( 74.58%) -0.8636* H 18 s(100.00%) -1.0000 -0.0015 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 ======================================================================================== 13. BD ( 1) N 13 - C 14 90.5 35.8 -- -- -- 89.5 218.3 2.5 14. BD ( 1) C 14 - H 15 146.1 96.3 147.5 90.8 3.3 -- -- -- 15. BD ( 1) C 14 - H 16 35.4 96.0 34.1 90.7 3.3 -- -- -- 16. BD ( 1) C 14 - O 17 89.5 319.6 89.6 322.9 3.3 90.5 135.2 4.4 17. BD ( 1) O 17 - H 18 90.4 28.2 90.4 26.9 1.3 -- -- -- 24. LP ( 1) O 17 -- -- 0.1 99.8 -- -- -- -- 25. LP ( 2) O 17 -- -- 90.7 266.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 69. BD*( 1) C 5 - N 13 0.96 0.72 0.033 2. BD ( 1) C 1 - H 3 / 73. BD*( 1) C 9 - N 13 1.03 0.72 0.034 3. BD ( 1) C 1 - H 4 / 74. BD*( 1) N 13 - C 14 1.01 0.70 0.034 4. BD ( 1) C 1 - N 13 / 34. RY*( 2) C 5 0.27 1.57 0.026 4. BD ( 1) C 1 - N 13 / 41. RY*( 2) C 9 0.27 1.57 0.026 4. BD ( 1) C 1 - N 13 / 52. RY*( 2) C 14 0.25 1.65 0.026 4. BD ( 1) C 1 - N 13 / 67. BD*( 1) C 5 - H 7 0.44 1.15 0.028 4. BD ( 1) C 1 - N 13 / 70. BD*( 1) C 9 - H 10 0.48 1.14 0.030 4. BD ( 1) C 1 - N 13 / 76. BD*( 1) C 14 - H 16 0.37 1.13 0.026 4. BD ( 1) C 1 - N 13 / 77. BD*( 1) C 14 - O 17 0.29 0.94 0.021 5. BD ( 1) C 5 - H 6 / 73. BD*( 1) C 9 - N 13 1.03 0.72 0.034 6. BD ( 1) C 5 - H 7 / 65. BD*( 1) C 1 - N 13 0.96 0.72 0.033 7. BD ( 1) C 5 - H 8 / 74. BD*( 1) N 13 - C 14 1.01 0.70 0.034 8. BD ( 1) C 5 - N 13 / 27. RY*( 2) C 1 0.27 1.57 0.026 8. BD ( 1) C 5 - N 13 / 41. RY*( 2) C 9 0.28 1.57 0.026 8. BD ( 1) C 5 - N 13 / 52. RY*( 2) C 14 0.25 1.65 0.026 8. BD ( 1) C 5 - N 13 / 62. BD*( 1) C 1 - H 2 0.44 1.15 0.028 8. BD ( 1) C 5 - N 13 / 71. BD*( 1) C 9 - H 11 0.48 1.14 0.030 8. BD ( 1) C 5 - N 13 / 75. BD*( 1) C 14 - H 15 0.37 1.13 0.026 8. BD ( 1) C 5 - N 13 / 77. BD*( 1) C 14 - O 17 0.29 0.94 0.021 9. BD ( 1) C 9 - H 10 / 65. BD*( 1) C 1 - N 13 1.00 0.73 0.034 10. BD ( 1) C 9 - H 11 / 69. BD*( 1) C 5 - N 13 1.00 0.73 0.034 11. BD ( 1) C 9 - H 12 / 74. BD*( 1) N 13 - C 14 1.04 0.71 0.035 12. BD ( 1) C 9 - N 13 / 27. RY*( 2) C 1 0.29 1.59 0.027 12. BD ( 1) C 9 - N 13 / 34. RY*( 2) C 5 0.28 1.59 0.027 12. BD ( 1) C 9 - N 13 / 63. BD*( 1) C 1 - H 3 0.37 1.18 0.026 12. BD ( 1) C 9 - N 13 / 66. BD*( 1) C 5 - H 6 0.37 1.18 0.026 12. BD ( 1) C 9 - N 13 / 77. BD*( 1) C 14 - O 17 0.80 0.95 0.035 13. BD ( 1) N 13 - C 14 / 26. RY*( 1) C 1 0.30 1.61 0.028 13. BD ( 1) N 13 - C 14 / 33. RY*( 1) C 5 0.30 1.61 0.028 13. BD ( 1) N 13 - C 14 / 40. RY*( 1) C 9 0.40 1.58 0.032 13. BD ( 1) N 13 - C 14 / 64. BD*( 1) C 1 - H 4 0.43 1.17 0.028 13. BD ( 1) N 13 - C 14 / 68. BD*( 1) C 5 - H 8 0.43 1.17 0.028 13. BD ( 1) N 13 - C 14 / 72. BD*( 1) C 9 - H 12 0.44 1.16 0.029 13. BD ( 1) N 13 - C 14 / 78. BD*( 1) O 17 - H 18 0.71 1.05 0.035 14. BD ( 1) C 14 - H 15 / 57. RY*( 1) O 17 0.27 2.13 0.030 14. BD ( 1) C 14 - H 15 / 69. BD*( 1) C 5 - N 13 1.00 0.75 0.035 15. BD ( 1) C 14 - H 16 / 57. RY*( 1) O 17 0.27 2.13 0.030 15. BD ( 1) C 14 - H 16 / 65. BD*( 1) C 1 - N 13 1.00 0.75 0.035 16. BD ( 1) C 14 - O 17 / 73. BD*( 1) C 9 - N 13 0.51 1.02 0.029 16. BD ( 1) C 14 - O 17 / 74. BD*( 1) N 13 - C 14 0.44 1.00 0.027 17. BD ( 1) O 17 - H 18 / 74. BD*( 1) N 13 - C 14 1.75 0.87 0.050 18. CR ( 1) C 1 / 30. RY*( 1) H 2 0.79 10.81 0.117 18. CR ( 1) C 1 / 31. RY*( 1) H 3 0.93 10.84 0.127 18. CR ( 1) C 1 / 32. RY*( 1) H 4 0.81 10.81 0.118 18. CR ( 1) C 1 / 65. BD*( 1) C 1 - N 13 0.32 10.22 0.073 19. CR ( 1) C 5 / 37. RY*( 1) H 6 0.93 10.84 0.127 19. CR ( 1) C 5 / 38. RY*( 1) H 7 0.79 10.81 0.117 19. CR ( 1) C 5 / 39. RY*( 1) H 8 0.81 10.81 0.118 19. CR ( 1) C 5 / 69. BD*( 1) C 5 - N 13 0.32 10.22 0.073 20. CR ( 1) C 9 / 44. RY*( 1) H 10 0.81 10.82 0.118 20. CR ( 1) C 9 / 45. RY*( 1) H 11 0.81 10.82 0.118 20. CR ( 1) C 9 / 46. RY*( 1) H 12 0.83 10.81 0.119 20. CR ( 1) C 9 / 73. BD*( 1) C 9 - N 13 0.29 10.24 0.070 21. CR ( 1) N 13 / 28. RY*( 3) C 1 0.51 15.17 0.111 21. CR ( 1) N 13 / 35. RY*( 3) C 5 0.51 15.17 0.111 21. CR ( 1) N 13 / 42. RY*( 3) C 9 0.64 15.26 0.125 21. CR ( 1) N 13 / 51. RY*( 1) C 14 0.35 15.14 0.093 21. CR ( 1) N 13 / 53. RY*( 3) C 14 0.38 15.12 0.096 22. CR ( 1) C 14 / 55. RY*( 1) H 15 0.81 10.87 0.119 22. CR ( 1) C 14 / 56. RY*( 1) H 16 0.81 10.87 0.119 22. CR ( 1) C 14 / 77. BD*( 1) C 14 - O 17 0.69 10.35 0.107 23. CR ( 1) O 17 / 51. RY*( 1) C 14 0.76 19.77 0.155 23. CR ( 1) O 17 / 53. RY*( 3) C 14 0.47 19.75 0.121 23. CR ( 1) O 17 / 59. RY*( 3) O 17 0.27 20.75 0.094 24. LP ( 1) O 17 / 75. BD*( 1) C 14 - H 15 3.55 0.71 0.064 24. LP ( 1) O 17 / 76. BD*( 1) C 14 - H 16 3.45 0.71 0.063 25. LP ( 2) O 17 / 51. RY*( 1) C 14 0.96 1.58 0.050 25. LP ( 2) O 17 / 63. BD*( 1) C 1 - H 3 0.45 1.09 0.028 25. LP ( 2) O 17 / 66. BD*( 1) C 5 - H 6 0.43 1.09 0.028 25. LP ( 2) O 17 / 74. BD*( 1) N 13 - C 14 2.83 0.80 0.060 25. LP ( 2) O 17 / 75. BD*( 1) C 14 - H 15 0.38 1.05 0.026 25. LP ( 2) O 17 / 76. BD*( 1) C 14 - H 16 0.45 1.05 0.028 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 0.99649 -0.70857 69(v) 2. BD ( 1) C 1 - H 3 0.99632 -0.70348 73(v) 3. BD ( 1) C 1 - H 4 0.99619 -0.70937 74(v) 4. BD ( 1) C 1 - N 13 0.99396 -0.88675 70(v),67(v),76(v),77(v) 41(v),34(v),52(v) 5. BD ( 1) C 5 - H 6 0.99632 -0.70352 73(v) 6. BD ( 1) C 5 - H 7 0.99649 -0.70857 65(v) 7. BD ( 1) C 5 - H 8 0.99620 -0.70942 74(v) 8. BD ( 1) C 5 - N 13 0.99396 -0.88666 71(v),62(v),75(v),77(v) 41(v),27(v),52(v) 9. BD ( 1) C 9 - H 10 0.99646 -0.71850 65(v) 10. BD ( 1) C 9 - H 11 0.99646 -0.71850 69(v) 11. BD ( 1) C 9 - H 12 0.99611 -0.71626 74(v) 12. BD ( 1) C 9 - N 13 0.99393 -0.90121 77(v),63(v),66(v),27(v) 34(v) 13. BD ( 1) N 13 - C 14 0.99302 -0.89835 78(v),72(v),68(v),64(v) 40(v),33(v),26(v) 14. BD ( 1) C 14 - H 15 0.99620 -0.74075 69(v),57(v) 15. BD ( 1) C 14 - H 16 0.99619 -0.74073 65(v),57(v) 16. BD ( 1) C 14 - O 17 0.99818 -1.00752 73(v),74(g) 17. BD ( 1) O 17 - H 18 0.98931 -0.87642 74(v) 18. CR ( 1) C 1 0.99942 -10.20881 31(v),32(v),30(v),65(g) 19. CR ( 1) C 5 0.99942 -10.20883 37(v),39(v),38(v),69(g) 20. CR ( 1) C 9 0.99942 -10.22069 46(v),44(v),45(v),73(g) 21. CR ( 1) N 13 0.99972 -14.36335 42(v),35(v),28(v),53(v) 51(v) 22. CR ( 1) C 14 0.99940 -10.30023 55(v),56(v),77(g) 23. CR ( 1) O 17 0.99986 -18.99920 51(v),53(v),59(g) 24. LP ( 1) O 17 0.97598 -0.46396 75(v),76(v) 25. LP ( 2) O 17 0.97549 -0.80583 74(v),51(v),76(v),63(r) 66(r),75(v) 26. RY*( 1) C 1 0.00129 0.71267 27. RY*( 2) C 1 0.00088 0.68743 28. RY*( 3) C 1 0.00060 0.80850 29. RY*( 4) C 1 0.00009 1.37407 30. RY*( 1) H 2 0.00030 0.60473 31. RY*( 1) H 3 0.00137 0.62762 32. RY*( 1) H 4 0.00029 0.60121 33. RY*( 1) C 5 0.00129 0.71324 34. RY*( 2) C 5 0.00088 0.68723 35. RY*( 3) C 5 0.00060 0.80886 36. RY*( 4) C 5 0.00009 1.37352 37. RY*( 1) H 6 0.00137 0.62764 38. RY*( 1) H 7 0.00030 0.60480 39. RY*( 1) H 8 0.00029 0.60114 40. RY*( 1) C 9 0.00084 0.67758 41. RY*( 2) C 9 0.00081 0.67939 42. RY*( 3) C 9 0.00046 0.89309 43. RY*( 4) C 9 0.00007 1.27366 44. RY*( 1) H 10 0.00034 0.59510 45. RY*( 1) H 11 0.00034 0.59530 46. RY*( 1) H 12 0.00028 0.59051 47. RY*( 1) N 13 0.00019 1.60732 48. RY*( 2) N 13 0.00011 1.29125 49. RY*( 3) N 13 0.00008 2.04607 50. RY*( 4) N 13 0.00009 1.22609 51. RY*( 1) C 14 0.00205 0.77475 52. RY*( 2) C 14 0.00143 0.75998 53. RY*( 3) C 14 0.00082 0.75361 54. RY*( 4) C 14 0.00014 1.23466 55. RY*( 1) H 15 0.00095 0.57378 56. RY*( 1) H 16 0.00095 0.57396 57. RY*( 1) O 17 0.00048 1.38435 58. RY*( 2) O 17 0.00014 1.69526 59. RY*( 3) O 17 0.00008 1.74870 60. RY*( 4) O 17 0.00001 2.29849 61. RY*( 1) H 18 0.00022 0.67429 62. BD*( 1) C 1 - H 2 0.00231 0.26235 63. BD*( 1) C 1 - H 3 0.00448 0.28353 64. BD*( 1) C 1 - H 4 0.00225 0.26741 65. BD*( 1) C 1 - N 13 0.00775 0.01266 66. BD*( 1) C 5 - H 6 0.00447 0.28362 67. BD*( 1) C 5 - H 7 0.00231 0.26226 68. BD*( 1) C 5 - H 8 0.00226 0.26740 69. BD*( 1) C 5 - N 13 0.00775 0.01260 70. BD*( 1) C 9 - H 10 0.00248 0.25546 71. BD*( 1) C 9 - H 11 0.00248 0.25541 72. BD*( 1) C 9 - H 12 0.00211 0.26092 73. BD*( 1) C 9 - N 13 0.00634 0.01442 74. BD*( 1) N 13 - C 14 0.02855 -0.00872 75. BD*( 1) C 14 - H 15 0.01322 0.24688 76. BD*( 1) C 14 - H 16 0.01322 0.24679 77. BD*( 1) C 14 - O 17 0.00489 0.05195 78. BD*( 1) O 17 - H 18 0.00217 0.15132 ------------------------------- Total Lewis 24.87048 ( 99.4819%) Valence non-Lewis 0.10902 ( 0.4361%) Rydberg non-Lewis 0.02050 ( 0.0820%) ------------------------------- Total unit 1 25.00000 (100.0000%) Charge unit 1 0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99942 -10.20914 2 C 1 S Val( 2S) 0.56683 -0.48167 3 C 1 S Ryd( 3S) 0.00034 1.61320 4 C 1 px Val( 2p) 0.65191 -0.29619 5 C 1 px Ryd( 3p) 0.00116 0.69011 6 C 1 py Val( 2p) 0.55246 -0.28589 7 C 1 py Ryd( 3p) 0.00124 0.65796 8 C 1 pz Val( 2p) 0.46334 -0.27438 9 C 1 pz Ryd( 3p) 0.00109 0.62850 10 H 2 S Val( 1S) 0.37040 -0.10026 11 H 2 S Ryd( 2S) 0.00030 0.60489 12 H 3 S Val( 1S) 0.35688 -0.07449 13 H 3 S Ryd( 2S) 0.00136 0.63019 14 H 4 S Val( 1S) 0.36841 -0.09572 15 H 4 S Ryd( 2S) 0.00029 0.60141 16 C 5 S Cor( 1S) 0.99942 -10.20917 17 C 5 S Val( 2S) 0.56686 -0.48170 18 C 5 S Ryd( 3S) 0.00034 1.61328 19 C 5 px Val( 2p) 0.65185 -0.29617 20 C 5 px Ryd( 3p) 0.00116 0.69023 21 C 5 py Val( 2p) 0.55966 -0.28672 22 C 5 py Ryd( 3p) 0.00123 0.66049 23 C 5 pz Val( 2p) 0.45611 -0.27359 24 C 5 pz Ryd( 3p) 0.00110 0.62595 25 H 6 S Val( 1S) 0.35690 -0.07447 26 H 6 S Ryd( 2S) 0.00136 0.63020 27 H 7 S Val( 1S) 0.37041 -0.10032 28 H 7 S Ryd( 2S) 0.00030 0.60497 29 H 8 S Val( 1S) 0.36842 -0.09573 30 H 8 S Ryd( 2S) 0.00029 0.60134 31 C 9 S Cor( 1S) 0.99943 -10.22107 32 C 9 S Val( 2S) 0.56448 -0.49095 33 C 9 S Ryd( 3S) 0.00032 1.59678 34 C 9 px Val( 2p) 0.46838 -0.28668 35 C 9 px Ryd( 3p) 0.00104 0.61348 36 C 9 py Val( 2p) 0.55886 -0.29659 37 C 9 py Ryd( 3p) 0.00099 0.64261 38 C 9 pz Val( 2p) 0.64463 -0.30671 39 C 9 pz Ryd( 3p) 0.00087 0.67788 40 H 10 S Val( 1S) 0.36740 -0.10544 41 H 10 S Ryd( 2S) 0.00034 0.59541 42 H 11 S Val( 1S) 0.36741 -0.10548 43 H 11 S Ryd( 2S) 0.00034 0.59561 44 H 12 S Val( 1S) 0.36346 -0.09855 45 H 12 S Ryd( 2S) 0.00028 0.59067 46 N 13 S Cor( 1S) 0.99972 -14.36329 47 N 13 S Val( 2S) 0.64255 -0.86217 48 N 13 S Ryd( 3S) 0.00012 2.51736 49 N 13 px Val( 2p) 0.66953 -0.49364 50 N 13 px Ryd( 3p) 0.00012 1.20727 51 N 13 py Val( 2p) 0.67399 -0.49302 52 N 13 py Ryd( 3p) 0.00016 1.22030 53 N 13 pz Val( 2p) 0.67856 -0.49177 54 N 13 pz Ryd( 3p) 0.00009 1.22593 55 C 14 S Cor( 1S) 0.99940 -10.30050 56 C 14 S Val( 2S) 0.53390 -0.50069 57 C 14 S Ryd( 3S) 0.00090 1.55871 58 C 14 px Val( 2p) 0.34325 -0.29875 59 C 14 px Ryd( 3p) 0.00122 0.58279 60 C 14 py Val( 2p) 0.45311 -0.29397 61 C 14 py Ryd( 3p) 0.00202 0.63123 62 C 14 pz Val( 2p) 0.63657 -0.31607 63 C 14 pz Ryd( 3p) 0.00169 0.75834 64 H 15 S Val( 1S) 0.38036 -0.12183 65 H 15 S Ryd( 2S) 0.00094 0.57761 66 H 16 S Val( 1S) 0.38037 -0.12189 67 H 16 S Ryd( 2S) 0.00094 0.57778 68 O 17 S Cor( 1S) 0.99986 -18.99937 69 O 17 S Val( 2S) 0.85173 -1.11451 70 O 17 S Ryd( 3S) 0.00021 2.76670 71 O 17 px Val( 2p) 0.69618 -0.46098 72 O 17 px Ryd( 3p) 0.00031 1.56271 73 O 17 py Val( 2p) 0.81302 -0.46890 74 O 17 py Ryd( 3p) 0.00032 1.41481 75 O 17 pz Val( 2p) 0.97595 -0.46387 76 O 17 pz Ryd( 3p) 0.00049 1.38437 77 H 18 S Val( 1S) 0.25313 -0.11337 78 H 18 S Ryd( 2S) 0.00022 0.67519 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23779 0.99942 2.23453 0.00383 3.23779 H 2 0.12929 0.00000 0.37040 0.00030 0.37071 H 3 0.14175 0.00000 0.35688 0.00136 0.35825 H 4 0.13130 0.00000 0.36841 0.00029 0.36870 C 5 -0.23773 0.99942 2.23448 0.00383 3.23773 H 6 0.14174 0.00000 0.35690 0.00136 0.35826 H 7 0.12928 0.00000 0.37041 0.00030 0.37072 H 8 0.13129 0.00000 0.36842 0.00029 0.36871 C 9 -0.23900 0.99943 2.23635 0.00323 3.23900 H 10 0.13226 0.00000 0.36740 0.00034 0.36774 H 11 0.13225 0.00000 0.36741 0.00034 0.36775 H 12 0.13626 0.00000 0.36346 0.00028 0.36374 N 13 -0.16483 0.99972 2.66463 0.00048 3.66483 C 14 0.02793 0.99940 1.96682 0.00584 2.97207 H 15 0.11871 0.00000 0.38036 0.00094 0.38129 H 16 0.11870 0.00000 0.38037 0.00094 0.38130 O 17 -0.33806 0.99986 3.33688 0.00133 4.33806 H 18 0.24665 0.00000 0.25313 0.00022 0.25335 ======================================================================= * Total * 0.50000 5.99724 18.97724 0.02552 25.00000 Natural Population -------------------------------------------------------- Core 5.99724 ( 99.9540% of 6) Valence 18.97724 ( 99.8802% of 19) Natural Minimal Basis 24.97448 ( 99.8979% of 25) Natural Rydberg Basis 0.02552 ( 0.1021% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.57)2p( 1.67) H 2 1S( 0.37) H 3 1S( 0.36) H 4 1S( 0.37) C 5 [core]2S( 0.57)2p( 1.67) H 6 1S( 0.36) H 7 1S( 0.37) H 8 1S( 0.37) C 9 [core]2S( 0.56)2p( 1.67) H 10 1S( 0.37) H 11 1S( 0.37) H 12 1S( 0.36) N 13 [core]2S( 0.64)2p( 2.02) C 14 [core]2S( 0.53)2p( 1.43) H 15 1S( 0.38) H 16 1S( 0.38) O 17 [core]2S( 0.85)2p( 2.49) H 18 1S( 0.25) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 24.87048 0.12952 6 17 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99723 ( 99.954% of 6) Valence Lewis 18.87325 ( 99.333% of 19) ================== ============================ Total Lewis 24.87048 ( 99.482% of 25) ----------------------------------------------------- Valence non-Lewis 0.10902 ( 0.436% of 25) Rydberg non-Lewis 0.02050 ( 0.082% of 25) ================== ============================ Total non-Lewis 0.12952 ( 0.518% of 25) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99649) BD ( 1) C 1 - H 2 ( 62.98%) 0.7936* C 1 s( 26.94%)p 2.71( 73.06%) 0.0000 0.5191 -0.0029 -0.0786 0.0007 0.5145 -0.0188 -0.6777 -0.0104 ( 37.02%) 0.6085* H 2 s(100.00%) 1.0000 0.0003 2. (0.99632) BD ( 1) C 1 - H 3 ( 64.47%) 0.8029* C 1 s( 28.11%)p 2.56( 71.89%) 0.0001 0.5301 -0.0035 0.7478 -0.0096 -0.3990 -0.0056 0.0169 -0.0152 ( 35.53%) 0.5961* H 3 s(100.00%) 1.0000 0.0042 3. (0.99619) BD ( 1) C 1 - H 4 ( 63.16%) 0.7947* C 1 s( 27.44%)p 2.64( 72.56%) 0.0000 -0.5238 0.0020 0.6587 -0.0079 0.5349 0.0067 -0.0720 0.0173 ( 36.84%) 0.6070* H 4 s(100.00%) -1.0000 -0.0003 4. (0.99396) BD ( 1) C 1 - N 13 ( 33.00%) 0.5744* C 1 s( 17.52%)p 4.71( 82.48%) 0.0003 0.4181 0.0201 -0.0253 -0.0021 0.5380 0.0140 0.7308 0.0215 ( 67.00%) 0.8186* N 13 s( 25.18%)p 2.97( 74.82%) 0.0000 0.5018 0.0006 0.0105 -0.0017 -0.5079 -0.0004 -0.7000 0.0011 5. (0.99632) BD ( 1) C 5 - H 6 ( 64.47%) 0.8029* C 5 s( 28.11%)p 2.56( 71.89%) 0.0001 0.5301 -0.0035 0.7467 -0.0095 -0.4012 -0.0052 -0.0081 0.0154 ( 35.53%) 0.5961* H 6 s(100.00%) 1.0000 0.0042 6. (0.99649) BD ( 1) C 5 - H 7 ( 62.97%) 0.7936* C 5 s( 26.94%)p 2.71( 73.06%) 0.0000 0.5190 -0.0029 -0.0749 0.0007 0.5337 -0.0185 0.6631 0.0109 ( 37.03%) 0.6085* H 7 s(100.00%) 1.0000 0.0003 7. (0.99620) BD ( 1) C 5 - H 8 ( 63.16%) 0.7947* C 5 s( 27.45%)p 2.64( 72.55%) 0.0000 -0.5239 0.0020 0.6603 -0.0079 0.5349 0.0062 0.0547 -0.0174 ( 36.84%) 0.6070* H 8 s(100.00%) -1.0000 -0.0003 8. (0.99396) BD ( 1) C 5 - N 13 ( 32.99%) 0.5744* C 5 s( 17.51%)p 4.71( 82.49%) 0.0003 0.4180 0.0201 -0.0263 -0.0022 0.5172 0.0134 -0.7456 -0.0219 ( 67.01%) 0.8186* N 13 s( 25.18%)p 2.97( 74.82%) 0.0000 0.5018 0.0006 0.0109 -0.0018 -0.4881 -0.0004 0.7140 -0.0010 9. (0.99646) BD ( 1) C 9 - H 10 ( 63.29%) 0.7955* C 9 s( 27.19%)p 2.68( 72.81%) 0.0001 0.5214 -0.0032 0.0304 -0.0183 0.4864 0.0053 0.7001 -0.0081 ( 36.71%) 0.6059* H 10 s(100.00%) 1.0000 0.0005 10. (0.99646) BD ( 1) C 9 - H 11 ( 63.29%) 0.7955* C 9 s( 27.19%)p 2.68( 72.81%) 0.0001 0.5214 -0.0032 0.0302 -0.0183 0.4660 0.0056 -0.7139 0.0080 ( 36.71%) 0.6059* H 11 s(100.00%) 1.0000 0.0005 11. (0.99611) BD ( 1) C 9 - H 12 ( 63.65%) 0.7978* C 9 s( 27.29%)p 2.66( 72.71%) 0.0001 0.5224 -0.0025 -0.6677 -0.0067 -0.5299 0.0180 0.0078 -0.0002 ( 36.35%) 0.6029* H 12 s(100.00%) 1.0000 0.0003 12. (0.99393) BD ( 1) C 9 - N 13 ( 33.74%) 0.5809* C 9 s( 18.35%)p 4.45( 81.65%) -0.0003 -0.4279 -0.0200 -0.7424 -0.0201 0.5145 0.0174 -0.0073 -0.0003 ( 66.26%) 0.8140* N 13 s( 25.47%)p 2.93( 74.53%) 0.0000 -0.5047 -0.0010 0.7085 0.0018 -0.4933 0.0014 0.0067 0.0000 13. (0.99302) BD ( 1) N 13 - C 14 ( 66.18%) 0.8135* N 13 s( 24.16%)p 3.14( 75.84%) 0.0000 0.4916 0.0000 0.7056 0.0009 0.5104 -0.0010 -0.0073 0.0000 ( 33.82%) 0.5816* C 14 s( 19.01%)p 4.26( 80.99%) 0.0002 0.4358 0.0146 -0.7042 -0.0116 -0.5601 -0.0061 0.0077 0.0001 14. (0.99620) BD ( 1) C 14 - H 15 ( 62.65%) 0.7915* C 14 s( 29.62%)p 2.38( 70.38%) 0.0000 0.5442 -0.0101 -0.0224 0.0162 0.4411 0.0054 -0.7129 0.0129 ( 37.35%) 0.6111* H 15 s(100.00%) 1.0000 0.0063 15. (0.99619) BD ( 1) C 14 - H 16 ( 62.65%) 0.7915* C 14 s( 29.62%)p 2.38( 70.38%) 0.0000 0.5441 -0.0101 -0.0220 0.0162 0.4600 0.0051 0.7009 -0.0131 ( 37.35%) 0.6111* H 16 s(100.00%) 1.0000 0.0063 16. (0.99818) BD ( 1) C 14 - O 17 ( 35.29%) 0.5940* C 14 s( 21.81%)p 3.58( 78.19%) -0.0001 -0.4661 -0.0290 -0.7087 -0.0208 0.5277 0.0243 -0.0068 -0.0003 ( 64.71%) 0.8045* O 17 s( 25.92%)p 2.86( 74.08%) 0.0000 -0.5091 -0.0097 0.6053 0.0018 -0.6117 0.0084 0.0081 -0.0001 17. (0.98931) BD ( 1) O 17 - H 18 ( 74.58%) 0.8636* O 17 s( 18.60%)p 4.38( 81.40%) -0.0002 0.4312 0.0082 0.7944 0.0170 0.4270 -0.0149 -0.0061 0.0002 ( 25.42%) 0.5042* H 18 s(100.00%) 1.0000 0.0015 18. (0.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 19. (0.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 20. (0.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 21. (0.99972) CR ( 1) N 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99940) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 23. (0.99986) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 24. (0.97598) LP ( 1) O 17 s( 0.02%)p99.99( 99.98%) 0.0000 0.0128 -0.0001 -0.0004 0.0001 0.0021 -0.0001 0.9999 -0.0029 25. (0.97549) LP ( 2) O 17 s( 55.46%)p 0.80( 44.54%) 0.0001 0.7447 -0.0079 -0.0465 0.0053 -0.6657 -0.0007 -0.0081 0.0001 26. (0.00129) RY*( 1) C 1 s( 2.56%)p38.06( 97.44%) 0.0000 0.0079 0.1598 0.0089 0.7653 -0.0048 0.6191 -0.0168 0.0710 27. (0.00088) RY*( 2) C 1 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0004 0.0159 -0.0071 -0.5172 0.0075 0.6928 -0.0059 -0.5021 28. (0.00060) RY*( 3) C 1 s( 17.83%)p 4.61( 82.17%) 0.0000 0.0111 0.4221 -0.0046 -0.3795 -0.0232 0.2699 -0.0302 0.7768 29. (0.00009) RY*( 4) C 1 s( 79.57%)p 0.26( 20.43%) 30. (0.00030) RY*( 1) H 2 s(100.00%) -0.0003 1.0000 31. (0.00137) RY*( 1) H 3 s(100.00%) -0.0042 1.0000 32. (0.00029) RY*( 1) H 4 s(100.00%) -0.0003 1.0000 33. (0.00129) RY*( 1) C 5 s( 2.56%)p38.07( 97.44%) 0.0000 0.0079 0.1598 0.0089 0.7655 -0.0043 0.6167 0.0169 -0.0882 34. (0.00088) RY*( 2) C 5 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0004 0.0151 -0.0071 -0.5162 0.0076 0.7062 0.0057 0.4842 35. (0.00060) RY*( 3) C 5 s( 17.88%)p 4.59( 82.12%) 0.0000 0.0111 0.4227 -0.0045 -0.3804 -0.0223 0.2496 0.0309 -0.7828 36. (0.00009) RY*( 4) C 5 s( 79.53%)p 0.26( 20.47%) 37. (0.00137) RY*( 1) H 6 s(100.00%) -0.0042 1.0000 38. (0.00030) RY*( 1) H 7 s(100.00%) -0.0003 1.0000 39. (0.00029) RY*( 1) H 8 s(100.00%) -0.0003 1.0000 40. (0.00084) RY*( 1) C 9 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0017 0.0086 0.0096 0.5724 0.0101 0.8198 0.0000 -0.0031 41. (0.00081) RY*( 2) C 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0001 0.0053 -0.0001 -0.0075 -0.0114 -0.9999 42. (0.00046) RY*( 3) C 9 s( 28.83%)p 2.47( 71.17%) 0.0000 0.0113 0.5368 -0.0334 0.6882 0.0254 -0.4861 -0.0004 0.0075 43. (0.00007) RY*( 4) C 9 s( 71.14%)p 0.41( 28.86%) 44. (0.00034) RY*( 1) H 10 s(100.00%) -0.0005 1.0000 45. (0.00034) RY*( 1) H 11 s(100.00%) -0.0005 1.0000 46. (0.00028) RY*( 1) H 12 s(100.00%) -0.0003 1.0000 47. (0.00019) RY*( 1) N 13 s( 29.00%)p 2.45( 71.00%) 0.0000 0.0002 0.5385 0.0005 -0.2230 0.0010 0.8125 0.0000 -0.0108 48. (0.00011) RY*( 2) N 13 s( 6.91%)p13.47( 93.09%) 0.0000 0.0020 0.2629 -0.0017 0.9607 -0.0011 0.0894 0.0000 -0.0016 49. (0.00008) RY*( 3) N 13 s( 64.09%)p 0.56( 35.91%) 50. (0.00009) RY*( 4) N 13 s( 0.00%)p 1.00(100.00%) 51. (0.00205) RY*( 1) C 14 s( 14.82%)p 5.75( 85.18%) 0.0000 -0.0099 0.3848 -0.0151 -0.0515 0.0324 -0.9207 -0.0004 0.0130 52. (0.00143) RY*( 2) C 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -0.0006 -0.0002 -0.0141 -0.0184 -0.9997 53. (0.00082) RY*( 3) C 14 s( 11.04%)p 8.06( 88.96%) 0.0000 0.0192 0.3317 0.0195 -0.9234 0.0162 0.1903 -0.0002 -0.0021 54. (0.00014) RY*( 4) C 14 s( 74.08%)p 0.35( 25.92%) 0.0000 -0.0132 0.8606 -0.0132 0.3788 0.0171 0.3394 -0.0002 -0.0048 55. (0.00095) RY*( 1) H 15 s(100.00%) -0.0063 1.0000 56. (0.00095) RY*( 1) H 16 s(100.00%) -0.0063 1.0000 57. (0.00048) RY*( 1) O 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0135 0.0029 0.9999 58. (0.00014) RY*( 2) O 17 s( 17.36%)p 4.76( 82.64%) 0.0000 -0.0040 0.4167 0.0022 -0.5276 -0.0129 -0.7401 0.0002 0.0098 59. (0.00008) RY*( 3) O 17 s( 19.85%)p 4.04( 80.15%) 60. (0.00001) RY*( 4) O 17 s( 62.79%)p 0.59( 37.21%) 61. (0.00022) RY*( 1) H 18 s(100.00%) -0.0015 1.0000 62. (0.00231) BD*( 1) C 1 - H 2 ( 37.02%) 0.6085* C 1 s( 26.94%)p 2.71( 73.06%) 0.0000 -0.5191 0.0029 0.0786 -0.0007 -0.5145 0.0188 0.6777 0.0104 ( 62.98%) -0.7936* H 2 s(100.00%) -1.0000 -0.0003 63. (0.00448) BD*( 1) C 1 - H 3 ( 35.53%) 0.5961* C 1 s( 28.11%)p 2.56( 71.89%) -0.0001 -0.5301 0.0035 -0.7478 0.0096 0.3990 0.0056 -0.0169 0.0152 ( 64.47%) -0.8029* H 3 s(100.00%) -1.0000 -0.0042 64. (0.00225) BD*( 1) C 1 - H 4 ( 36.84%) 0.6070* C 1 s( 27.44%)p 2.64( 72.56%) 0.0000 0.5238 -0.0020 -0.6587 0.0079 -0.5349 -0.0067 0.0720 -0.0173 ( 63.16%) -0.7947* H 4 s(100.00%) 1.0000 0.0003 65. (0.00775) BD*( 1) C 1 - N 13 ( 67.00%) 0.8186* C 1 s( 17.52%)p 4.71( 82.48%) 0.0003 0.4181 0.0201 -0.0253 -0.0021 0.5380 0.0140 0.7308 0.0215 ( 33.00%) -0.5744* N 13 s( 25.18%)p 2.97( 74.82%) 0.0000 0.5018 0.0006 0.0105 -0.0017 -0.5079 -0.0004 -0.7000 0.0011 66. (0.00447) BD*( 1) C 5 - H 6 ( 35.53%) 0.5961* C 5 s( 28.11%)p 2.56( 71.89%) -0.0001 -0.5301 0.0035 -0.7467 0.0095 0.4012 0.0052 0.0081 -0.0154 ( 64.47%) -0.8029* H 6 s(100.00%) -1.0000 -0.0042 67. (0.00231) BD*( 1) C 5 - H 7 ( 37.03%) 0.6085* C 5 s( 26.94%)p 2.71( 73.06%) 0.0000 -0.5190 0.0029 0.0749 -0.0007 -0.5337 0.0185 -0.6631 -0.0109 ( 62.97%) -0.7936* H 7 s(100.00%) -1.0000 -0.0003 68. (0.00226) BD*( 1) C 5 - H 8 ( 36.84%) 0.6070* C 5 s( 27.45%)p 2.64( 72.55%) 0.0000 0.5239 -0.0020 -0.6603 0.0079 -0.5349 -0.0062 -0.0547 0.0174 ( 63.16%) -0.7947* H 8 s(100.00%) 1.0000 0.0003 69. (0.00775) BD*( 1) C 5 - N 13 ( 67.01%) 0.8186* C 5 s( 17.51%)p 4.71( 82.49%) 0.0003 0.4180 0.0201 -0.0263 -0.0022 0.5172 0.0134 -0.7456 -0.0219 ( 32.99%) -0.5744* N 13 s( 25.18%)p 2.97( 74.82%) 0.0000 0.5018 0.0006 0.0109 -0.0018 -0.4881 -0.0004 0.7140 -0.0010 70. (0.00248) BD*( 1) C 9 - H 10 ( 36.71%) 0.6059* C 9 s( 27.19%)p 2.68( 72.81%) -0.0001 -0.5214 0.0032 -0.0304 0.0183 -0.4864 -0.0053 -0.7001 0.0081 ( 63.29%) -0.7955* H 10 s(100.00%) -1.0000 -0.0005 71. (0.00248) BD*( 1) C 9 - H 11 ( 36.71%) 0.6059* C 9 s( 27.19%)p 2.68( 72.81%) -0.0001 -0.5214 0.0032 -0.0302 0.0183 -0.4660 -0.0056 0.7139 -0.0080 ( 63.29%) -0.7955* H 11 s(100.00%) -1.0000 -0.0005 72. (0.00211) BD*( 1) C 9 - H 12 ( 36.35%) 0.6029* C 9 s( 27.29%)p 2.66( 72.71%) -0.0001 -0.5224 0.0025 0.6677 0.0067 0.5299 -0.0180 -0.0078 0.0002 ( 63.65%) -0.7978* H 12 s(100.00%) -1.0000 -0.0003 73. (0.00634) BD*( 1) C 9 - N 13 ( 66.26%) 0.8140* C 9 s( 18.35%)p 4.45( 81.65%) -0.0003 -0.4279 -0.0200 -0.7424 -0.0201 0.5145 0.0174 -0.0073 -0.0003 ( 33.74%) -0.5809* N 13 s( 25.47%)p 2.93( 74.53%) 0.0000 -0.5047 -0.0010 0.7085 0.0018 -0.4933 0.0014 0.0067 0.0000 74. (0.02855) BD*( 1) N 13 - C 14 ( 33.82%) 0.5816* N 13 s( 24.16%)p 3.14( 75.84%) 0.0000 -0.4916 0.0000 -0.7056 -0.0009 -0.5104 0.0010 0.0073 0.0000 ( 66.18%) -0.8135* C 14 s( 19.01%)p 4.26( 80.99%) -0.0002 -0.4358 -0.0146 0.7042 0.0116 0.5601 0.0061 -0.0077 -0.0001 75. (0.01322) BD*( 1) C 14 - H 15 ( 37.35%) 0.6111* C 14 s( 29.62%)p 2.38( 70.38%) 0.0000 -0.5442 0.0101 0.0224 -0.0162 -0.4411 -0.0054 0.7129 -0.0129 ( 62.65%) -0.7915* H 15 s(100.00%) -1.0000 -0.0063 76. (0.01322) BD*( 1) C 14 - H 16 ( 37.35%) 0.6111* C 14 s( 29.62%)p 2.38( 70.38%) 0.0000 -0.5441 0.0101 0.0220 -0.0162 -0.4600 -0.0051 -0.7009 0.0131 ( 62.65%) -0.7915* H 16 s(100.00%) -1.0000 -0.0063 77. (0.00489) BD*( 1) C 14 - O 17 ( 64.71%) 0.8045* C 14 s( 21.81%)p 3.58( 78.19%) -0.0001 -0.4661 -0.0290 -0.7087 -0.0208 0.5277 0.0243 -0.0068 -0.0003 ( 35.29%) -0.5940* O 17 s( 25.92%)p 2.86( 74.08%) 0.0000 -0.5091 -0.0097 0.6053 0.0018 -0.6117 0.0084 0.0081 -0.0001 78. (0.00217) BD*( 1) O 17 - H 18 ( 25.42%) 0.5042* O 17 s( 18.60%)p 4.38( 81.40%) 0.0002 -0.4312 -0.0082 -0.7944 -0.0170 -0.4270 0.0149 0.0061 -0.0002 ( 74.58%) -0.8636* H 18 s(100.00%) -1.0000 -0.0015 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 ======================================================================================== 13. BD ( 1) N 13 - C 14 90.5 35.8 -- -- -- 89.5 218.3 2.5 14. BD ( 1) C 14 - H 15 146.1 96.3 147.5 90.8 3.3 -- -- -- 15. BD ( 1) C 14 - H 16 35.4 96.0 34.1 90.7 3.3 -- -- -- 16. BD ( 1) C 14 - O 17 89.5 319.6 89.6 322.9 3.3 90.5 135.2 4.4 17. BD ( 1) O 17 - H 18 90.4 28.2 90.4 26.9 1.3 -- -- -- 24. LP ( 1) O 17 -- -- 0.1 99.8 -- -- -- -- 25. LP ( 2) O 17 -- -- 90.7 266.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 69. BD*( 1) C 5 - N 13 0.96 0.72 0.033 2. BD ( 1) C 1 - H 3 / 73. BD*( 1) C 9 - N 13 1.03 0.72 0.034 3. BD ( 1) C 1 - H 4 / 74. BD*( 1) N 13 - C 14 1.01 0.70 0.034 4. BD ( 1) C 1 - N 13 / 34. RY*( 2) C 5 0.27 1.57 0.026 4. BD ( 1) C 1 - N 13 / 41. RY*( 2) C 9 0.27 1.57 0.026 4. BD ( 1) C 1 - N 13 / 52. RY*( 2) C 14 0.25 1.65 0.026 4. BD ( 1) C 1 - N 13 / 67. BD*( 1) C 5 - H 7 0.44 1.15 0.028 4. BD ( 1) C 1 - N 13 / 70. BD*( 1) C 9 - H 10 0.48 1.14 0.030 4. BD ( 1) C 1 - N 13 / 76. BD*( 1) C 14 - H 16 0.37 1.13 0.026 4. BD ( 1) C 1 - N 13 / 77. BD*( 1) C 14 - O 17 0.29 0.94 0.021 5. BD ( 1) C 5 - H 6 / 73. BD*( 1) C 9 - N 13 1.03 0.72 0.034 6. BD ( 1) C 5 - H 7 / 65. BD*( 1) C 1 - N 13 0.96 0.72 0.033 7. BD ( 1) C 5 - H 8 / 74. BD*( 1) N 13 - C 14 1.01 0.70 0.034 8. BD ( 1) C 5 - N 13 / 27. RY*( 2) C 1 0.27 1.57 0.026 8. BD ( 1) C 5 - N 13 / 41. RY*( 2) C 9 0.28 1.57 0.026 8. BD ( 1) C 5 - N 13 / 52. RY*( 2) C 14 0.25 1.65 0.026 8. BD ( 1) C 5 - N 13 / 62. BD*( 1) C 1 - H 2 0.44 1.15 0.028 8. BD ( 1) C 5 - N 13 / 71. BD*( 1) C 9 - H 11 0.48 1.14 0.030 8. BD ( 1) C 5 - N 13 / 75. BD*( 1) C 14 - H 15 0.37 1.13 0.026 8. BD ( 1) C 5 - N 13 / 77. BD*( 1) C 14 - O 17 0.29 0.94 0.021 9. BD ( 1) C 9 - H 10 / 65. BD*( 1) C 1 - N 13 1.00 0.73 0.034 10. BD ( 1) C 9 - H 11 / 69. BD*( 1) C 5 - N 13 1.00 0.73 0.034 11. BD ( 1) C 9 - H 12 / 74. BD*( 1) N 13 - C 14 1.04 0.71 0.035 12. BD ( 1) C 9 - N 13 / 27. RY*( 2) C 1 0.29 1.59 0.027 12. BD ( 1) C 9 - N 13 / 34. RY*( 2) C 5 0.28 1.59 0.027 12. BD ( 1) C 9 - N 13 / 63. BD*( 1) C 1 - H 3 0.37 1.18 0.026 12. BD ( 1) C 9 - N 13 / 66. BD*( 1) C 5 - H 6 0.37 1.18 0.026 12. BD ( 1) C 9 - N 13 / 77. BD*( 1) C 14 - O 17 0.80 0.95 0.035 13. BD ( 1) N 13 - C 14 / 26. RY*( 1) C 1 0.30 1.61 0.028 13. BD ( 1) N 13 - C 14 / 33. RY*( 1) C 5 0.30 1.61 0.028 13. BD ( 1) N 13 - C 14 / 40. RY*( 1) C 9 0.40 1.58 0.032 13. BD ( 1) N 13 - C 14 / 64. BD*( 1) C 1 - H 4 0.43 1.17 0.028 13. BD ( 1) N 13 - C 14 / 68. BD*( 1) C 5 - H 8 0.43 1.17 0.028 13. BD ( 1) N 13 - C 14 / 72. BD*( 1) C 9 - H 12 0.44 1.16 0.029 13. BD ( 1) N 13 - C 14 / 78. BD*( 1) O 17 - H 18 0.71 1.05 0.035 14. BD ( 1) C 14 - H 15 / 57. RY*( 1) O 17 0.27 2.13 0.030 14. BD ( 1) C 14 - H 15 / 69. BD*( 1) C 5 - N 13 1.00 0.75 0.035 15. BD ( 1) C 14 - H 16 / 57. RY*( 1) O 17 0.27 2.13 0.030 15. BD ( 1) C 14 - H 16 / 65. BD*( 1) C 1 - N 13 1.00 0.75 0.035 16. BD ( 1) C 14 - O 17 / 73. BD*( 1) C 9 - N 13 0.51 1.02 0.029 16. BD ( 1) C 14 - O 17 / 74. BD*( 1) N 13 - C 14 0.44 1.00 0.027 17. BD ( 1) O 17 - H 18 / 74. BD*( 1) N 13 - C 14 1.75 0.87 0.050 18. CR ( 1) C 1 / 30. RY*( 1) H 2 0.79 10.81 0.117 18. CR ( 1) C 1 / 31. RY*( 1) H 3 0.93 10.84 0.127 18. CR ( 1) C 1 / 32. RY*( 1) H 4 0.81 10.81 0.118 18. CR ( 1) C 1 / 65. BD*( 1) C 1 - N 13 0.32 10.22 0.073 19. CR ( 1) C 5 / 37. RY*( 1) H 6 0.93 10.84 0.127 19. CR ( 1) C 5 / 38. RY*( 1) H 7 0.79 10.81 0.117 19. CR ( 1) C 5 / 39. RY*( 1) H 8 0.81 10.81 0.118 19. CR ( 1) C 5 / 69. BD*( 1) C 5 - N 13 0.32 10.22 0.073 20. CR ( 1) C 9 / 44. RY*( 1) H 10 0.81 10.82 0.118 20. CR ( 1) C 9 / 45. RY*( 1) H 11 0.81 10.82 0.118 20. CR ( 1) C 9 / 46. RY*( 1) H 12 0.83 10.81 0.119 20. CR ( 1) C 9 / 73. BD*( 1) C 9 - N 13 0.29 10.24 0.070 21. CR ( 1) N 13 / 28. RY*( 3) C 1 0.51 15.17 0.111 21. CR ( 1) N 13 / 35. RY*( 3) C 5 0.51 15.17 0.111 21. CR ( 1) N 13 / 42. RY*( 3) C 9 0.64 15.26 0.125 21. CR ( 1) N 13 / 51. RY*( 1) C 14 0.35 15.14 0.093 21. CR ( 1) N 13 / 53. RY*( 3) C 14 0.38 15.12 0.096 22. CR ( 1) C 14 / 55. RY*( 1) H 15 0.81 10.87 0.119 22. CR ( 1) C 14 / 56. RY*( 1) H 16 0.81 10.87 0.119 22. CR ( 1) C 14 / 77. BD*( 1) C 14 - O 17 0.69 10.35 0.107 23. CR ( 1) O 17 / 51. RY*( 1) C 14 0.76 19.77 0.155 23. CR ( 1) O 17 / 53. RY*( 3) C 14 0.47 19.75 0.121 23. CR ( 1) O 17 / 59. RY*( 3) O 17 0.27 20.75 0.094 24. LP ( 1) O 17 / 75. BD*( 1) C 14 - H 15 3.55 0.71 0.064 24. LP ( 1) O 17 / 76. BD*( 1) C 14 - H 16 3.45 0.71 0.063 25. LP ( 2) O 17 / 51. RY*( 1) C 14 0.96 1.58 0.050 25. LP ( 2) O 17 / 63. BD*( 1) C 1 - H 3 0.45 1.09 0.028 25. LP ( 2) O 17 / 66. BD*( 1) C 5 - H 6 0.43 1.09 0.028 25. LP ( 2) O 17 / 74. BD*( 1) N 13 - C 14 2.83 0.80 0.060 25. LP ( 2) O 17 / 75. BD*( 1) C 14 - H 15 0.38 1.05 0.026 25. LP ( 2) O 17 / 76. BD*( 1) C 14 - H 16 0.45 1.05 0.028 74. BD*( 1) N 13 - C 14 / 51. RY*( 1) C 14 0.29 0.78 0.108 74. BD*( 1) N 13 - C 14 / 53. RY*( 3) C 14 0.33 0.76 0.117 74. BD*( 1) N 13 - C 14 / 65. BD*( 1) C 1 - N 13 0.42 0.02 0.020 74. BD*( 1) N 13 - C 14 / 69. BD*( 1) C 5 - N 13 0.42 0.02 0.020 74. BD*( 1) N 13 - C 14 / 73. BD*( 1) C 9 - N 13 0.38 0.02 0.020 74. BD*( 1) N 13 - C 14 / 77. BD*( 1) C 14 - O 17 0.33 0.06 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 0.99649 -0.70857 69(v) 2. BD ( 1) C 1 - H 3 0.99632 -0.70348 73(v) 3. BD ( 1) C 1 - H 4 0.99619 -0.70937 74(v) 4. BD ( 1) C 1 - N 13 0.99396 -0.88675 70(v),67(v),76(v),77(v) 41(v),34(v),52(v) 5. BD ( 1) C 5 - H 6 0.99632 -0.70352 73(v) 6. BD ( 1) C 5 - H 7 0.99649 -0.70857 65(v) 7. BD ( 1) C 5 - H 8 0.99620 -0.70942 74(v) 8. BD ( 1) C 5 - N 13 0.99396 -0.88666 71(v),62(v),75(v),77(v) 41(v),27(v),52(v) 9. BD ( 1) C 9 - H 10 0.99646 -0.71850 65(v) 10. BD ( 1) C 9 - H 11 0.99646 -0.71850 69(v) 11. BD ( 1) C 9 - H 12 0.99611 -0.71626 74(v) 12. BD ( 1) C 9 - N 13 0.99393 -0.90121 77(v),63(v),66(v),27(v) 34(v) 13. BD ( 1) N 13 - C 14 0.99302 -0.89835 78(v),72(v),68(v),64(v) 40(v),33(v),26(v) 14. BD ( 1) C 14 - H 15 0.99620 -0.74075 69(v),57(v) 15. BD ( 1) C 14 - H 16 0.99619 -0.74073 65(v),57(v) 16. BD ( 1) C 14 - O 17 0.99818 -1.00752 73(v),74(g) 17. BD ( 1) O 17 - H 18 0.98931 -0.87642 74(v) 18. CR ( 1) C 1 0.99942 -10.20881 31(v),32(v),30(v),65(g) 19. CR ( 1) C 5 0.99942 -10.20883 37(v),39(v),38(v),69(g) 20. CR ( 1) C 9 0.99942 -10.22069 46(v),44(v),45(v),73(g) 21. CR ( 1) N 13 0.99972 -14.36335 42(v),35(v),28(v),53(v) 51(v) 22. CR ( 1) C 14 0.99940 -10.30023 55(v),56(v),77(g) 23. CR ( 1) O 17 0.99986 -18.99920 51(v),53(v),59(g) 24. LP ( 1) O 17 0.97598 -0.46396 75(v),76(v) 25. LP ( 2) O 17 0.97549 -0.80583 74(v),51(v),76(v),63(r) 66(r),75(v) 26. RY*( 1) C 1 0.00129 0.71267 27. RY*( 2) C 1 0.00088 0.68743 28. RY*( 3) C 1 0.00060 0.80850 29. RY*( 4) C 1 0.00009 1.37407 30. RY*( 1) H 2 0.00030 0.60473 31. RY*( 1) H 3 0.00137 0.62762 32. RY*( 1) H 4 0.00029 0.60121 33. RY*( 1) C 5 0.00129 0.71324 34. RY*( 2) C 5 0.00088 0.68723 35. RY*( 3) C 5 0.00060 0.80886 36. RY*( 4) C 5 0.00009 1.37352 37. RY*( 1) H 6 0.00137 0.62764 38. RY*( 1) H 7 0.00030 0.60480 39. RY*( 1) H 8 0.00029 0.60114 40. RY*( 1) C 9 0.00084 0.67758 41. RY*( 2) C 9 0.00081 0.67939 42. RY*( 3) C 9 0.00046 0.89309 43. RY*( 4) C 9 0.00007 1.27366 44. RY*( 1) H 10 0.00034 0.59510 45. RY*( 1) H 11 0.00034 0.59530 46. RY*( 1) H 12 0.00028 0.59051 47. RY*( 1) N 13 0.00019 1.60732 48. RY*( 2) N 13 0.00011 1.29125 49. RY*( 3) N 13 0.00008 2.04607 50. RY*( 4) N 13 0.00009 1.22609 51. RY*( 1) C 14 0.00205 0.77475 52. RY*( 2) C 14 0.00143 0.75998 53. RY*( 3) C 14 0.00082 0.75361 54. RY*( 4) C 14 0.00014 1.23466 55. RY*( 1) H 15 0.00095 0.57378 56. RY*( 1) H 16 0.00095 0.57396 57. RY*( 1) O 17 0.00048 1.38435 58. RY*( 2) O 17 0.00014 1.69526 59. RY*( 3) O 17 0.00008 1.74870 60. RY*( 4) O 17 0.00001 2.29849 61. RY*( 1) H 18 0.00022 0.67429 62. BD*( 1) C 1 - H 2 0.00231 0.26235 63. BD*( 1) C 1 - H 3 0.00448 0.28353 64. BD*( 1) C 1 - H 4 0.00225 0.26741 65. BD*( 1) C 1 - N 13 0.00775 0.01266 66. BD*( 1) C 5 - H 6 0.00447 0.28362 67. BD*( 1) C 5 - H 7 0.00231 0.26226 68. BD*( 1) C 5 - H 8 0.00226 0.26740 69. BD*( 1) C 5 - N 13 0.00775 0.01260 70. BD*( 1) C 9 - H 10 0.00248 0.25546 71. BD*( 1) C 9 - H 11 0.00248 0.25541 72. BD*( 1) C 9 - H 12 0.00211 0.26092 73. BD*( 1) C 9 - N 13 0.00634 0.01442 74. BD*( 1) N 13 - C 14 0.02855 -0.00872 75. BD*( 1) C 14 - H 15 0.01322 0.24688 76. BD*( 1) C 14 - H 16 0.01322 0.24679 77. BD*( 1) C 14 - O 17 0.00489 0.05195 78. BD*( 1) O 17 - H 18 0.00217 0.15132 ------------------------------- Total Lewis 24.87048 ( 99.4819%) Valence non-Lewis 0.10902 ( 0.4361%) Rydberg non-Lewis 0.02050 ( 0.0820%) ------------------------------- Total unit 1 25.00000 (100.0000%) Charge unit 1 0.50000 1\1\GINC-CX1-7-36-2\SP\UB3LYP\3-21G\C4H12N1O1(1+)\SCAN-USER-1\21-Jan-2 013\0\\# ub3lyp/3-21g pop=(nbo,full) geom=connectivity\\CO1\\1,1\C,0,3 .39697176,-2.89233146,1.30914328\H,0,4.48745645,-2.93945729,1.31472724 \H,0,3.05729987,-1.85977864,1.26642787\H,0,2.98681751,-3.41959834,2.17 054098\C,0,1.36122477,-3.62346954,0.0516812\H,0,1.01599259,-2.59286595 ,0.00839877\H,0,1.02597081,-4.17940479,-0.82582929\H,0,1.04011601,-4.1 2187296,0.966423\C,0,3.45872878,-4.99709567,-0.05503276\H,0,3.08834787 ,-5.46445906,-0.96905431\H,0,4.54846801,-4.93886924,-0.06658711\H,0,3. 12148333,-5.55834902,0.81718582\N,0,2.89366795,-3.58522833,0.03777274\ C,0,3.35620234,-2.77506753,-1.18338848\H,0,4.45184698,-2.78143625,-1.1 6106152\H,0,2.98446419,-3.30795046,-2.06593077\O,0,2.77016582,-1.49277 977,-0.97947742\H,0,3.00056742,-0.86824647,-1.7163069\\Version=EM64L-G 09RevC.01\State=1-A\HF=-287.8063097\S2=0.\S2-1=0.\S2A=0.\RMSD=6.245e-0 9\Dipole=0.3753064,-0.451381,-0.3457043\Quadrupole=-1.9687034,0.821196 5,1.1475069,0.9898656,-0.8245974,-3.3182587\PG=C01 [X(C4H12N1O1)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 41.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:09:37 2013.