Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73551/Gau-30790.inp -scrdir=/home/scan-user-1/run/73551/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30791. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3931424.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------------ Ammonium EDG MO Analysis ------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14588 1.33896 1.20896 H 0.94456 1.3319 1.20059 H -0.51657 2.36452 1.19958 H -0.51202 0.82171 2.09558 C -0.14994 -0.80713 -0.013 H -0.54045 -1.31085 0.87101 H -0.49496 -1.29614 -0.92127 H 0.94006 -0.79091 0.01584 C -2.16729 0.6199 -0.01283 H -2.51451 1.65335 0.01293 H -2.51337 0.12889 -0.91956 H -2.51165 0.08678 0.87308 C -0.1428 1.34304 -1.24684 H 0.95262 1.33693 -1.17794 H -0.51449 2.37347 -1.17753 N -0.65503 0.61831 -0.01169 O -0.63776 0.64314 -2.33679 H -0.34997 1.0558 -3.16317 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145878 1.338961 1.208956 2 1 0 0.944557 1.331898 1.200594 3 1 0 -0.516573 2.364517 1.199584 4 1 0 -0.512021 0.821711 2.095576 5 6 0 -0.149943 -0.807129 -0.013004 6 1 0 -0.540451 -1.310845 0.871008 7 1 0 -0.494956 -1.296136 -0.921268 8 1 0 0.940058 -0.790910 0.015844 9 6 0 -2.167287 0.619904 -0.012833 10 1 0 -2.514506 1.653345 0.012925 11 1 0 -2.513367 0.128892 -0.919562 12 1 0 -2.511648 0.086783 0.873084 13 6 0 -0.142803 1.343038 -1.246841 14 1 0 0.952622 1.336931 -1.177938 15 1 0 -0.514487 2.373466 -1.177531 16 7 0 -0.655026 0.618305 -0.011688 17 8 0 -0.637757 0.643136 -2.336788 18 1 0 -0.349969 1.055797 -3.163166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090490 0.000000 3 H 1.090536 1.789191 0.000000 4 H 1.089818 1.784069 1.784117 0.000000 5 C 2.469596 2.691874 3.415279 2.688927 0.000000 6 H 2.700254 3.049257 3.690098 2.459303 1.089818 7 H 3.406383 3.671656 4.230705 3.686044 1.087707 8 H 2.671914 2.431042 3.671476 3.005722 1.090503 9 C 2.468989 3.415101 2.690444 2.688126 2.471053 10 H 2.672027 3.671376 2.430157 3.006493 3.412589 11 H 3.405857 4.230783 3.670965 3.684623 2.698844 12 H 2.697708 3.688215 3.045488 2.456240 2.676169 13 C 2.455802 2.678136 2.677334 3.402919 2.479037 14 H 2.627541 2.378551 2.977764 3.623055 2.677632 15 H 2.627051 2.978112 2.377133 3.622317 3.406641 16 N 1.506170 2.130143 2.129696 2.121883 1.512274 17 O 3.646700 3.935884 3.934942 4.437742 2.782302 18 H 4.386033 4.560091 4.557861 5.266444 3.665246 6 7 8 9 10 6 H 0.000000 7 H 1.792914 0.000000 8 H 1.787049 1.786812 0.000000 9 C 2.674988 2.700584 3.412743 0.000000 10 H 3.663280 3.694691 4.231832 1.090516 0.000000 11 H 3.028429 2.470767 3.694207 1.087668 1.787034 12 H 2.416400 3.033020 3.663261 1.089794 1.787176 13 C 3.418553 2.682396 2.705679 2.478757 2.703383 14 H 3.665810 3.015693 2.439873 3.406675 3.679572 15 H 4.215606 3.678591 3.681457 2.676425 2.436357 16 N 2.124594 2.125569 2.128600 1.512262 2.128281 17 O 3.757322 2.405175 3.175038 2.782224 3.172359 18 H 4.681009 3.252494 3.896229 3.662956 3.889710 11 12 13 14 15 11 H 0.000000 12 H 1.793141 0.000000 13 C 2.683437 3.418141 0.000000 14 H 3.679565 4.215534 1.097607 0.000000 15 H 3.016651 3.663686 1.097604 1.796334 0.000000 16 N 2.125369 2.124237 1.520925 2.112130 2.111760 17 O 2.406427 3.758228 1.386660 2.086526 2.086412 18 H 3.251646 4.680081 1.948776 2.391006 2.388737 16 17 18 16 N 0.000000 17 O 2.325297 0.000000 18 H 3.196291 0.967477 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 1.574879 0.921682 -0.022877 2 1 0 1.544952 1.522105 -0.932693 3 1 0 1.543693 1.566639 0.855944 4 1 0 2.483010 0.319388 -0.007261 5 6 0 0.414887 -0.904922 -1.213188 6 1 0 1.320512 -1.509623 -1.169795 7 1 0 -0.472007 -1.534445 -1.198100 8 1 0 0.421493 -0.284116 -2.109711 9 6 0 0.414675 -0.842282 1.257070 10 1 0 0.417904 -0.176497 2.120751 11 1 0 -0.470606 -1.474009 1.271927 12 1 0 1.322120 -1.445661 1.245757 13 6 0 -0.879609 0.841356 -0.021376 14 1 0 -0.832444 1.448037 -0.934862 15 1 0 -0.832280 1.492546 0.860920 16 7 0 0.385672 -0.002342 -0.000147 17 8 0 -1.939073 -0.052994 0.001018 18 1 0 -2.782454 0.420971 -0.007765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731465 2.7358987 2.7259564 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0255405487 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092552. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393201896 A.U. after 13 cycles Convg = 0.3362D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34188 -14.64137 -10.46951 -10.41282 -10.40389 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17384 -0.92218 -0.91708 Alpha occ. eigenvalues -- -0.90690 -0.79691 -0.73181 -0.69967 -0.69918 Alpha occ. eigenvalues -- -0.66104 -0.63918 -0.60274 -0.58962 -0.58422 Alpha occ. eigenvalues -- -0.57461 -0.57122 -0.57099 -0.54091 -0.46627 Alpha virt. eigenvalues -- -0.11995 -0.09179 -0.06446 -0.06435 -0.05990 Alpha virt. eigenvalues -- -0.04476 -0.02450 -0.01986 -0.01409 -0.00493 Alpha virt. eigenvalues -- -0.00463 0.00334 0.01524 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05269 0.06480 0.29043 0.29934 0.30280 Alpha virt. eigenvalues -- 0.32446 0.33193 0.37565 0.42036 0.42692 Alpha virt. eigenvalues -- 0.47068 0.52045 0.55413 0.55672 0.57993 Alpha virt. eigenvalues -- 0.62190 0.62444 0.63973 0.67181 0.67426 Alpha virt. eigenvalues -- 0.69169 0.70030 0.71255 0.72182 0.72899 Alpha virt. eigenvalues -- 0.73563 0.74558 0.75328 0.78063 0.78478 Alpha virt. eigenvalues -- 0.84825 0.89319 1.00388 1.04520 1.13611 Alpha virt. eigenvalues -- 1.16086 1.24945 1.27999 1.29335 1.31156 Alpha virt. eigenvalues -- 1.31244 1.41977 1.44996 1.56022 1.62158 Alpha virt. eigenvalues -- 1.62401 1.63688 1.64524 1.65716 1.67059 Alpha virt. eigenvalues -- 1.68245 1.70876 1.76677 1.79026 1.82909 Alpha virt. eigenvalues -- 1.82929 1.84628 1.86853 1.86976 1.88232 Alpha virt. eigenvalues -- 1.91246 1.91989 1.92625 1.92946 1.93535 Alpha virt. eigenvalues -- 1.97065 2.09944 2.11722 2.15813 2.21488 Alpha virt. eigenvalues -- 2.23426 2.23954 2.35185 2.37451 2.40702 Alpha virt. eigenvalues -- 2.43391 2.45102 2.46854 2.46958 2.47478 Alpha virt. eigenvalues -- 2.49898 2.50755 2.54039 2.63345 2.67344 Alpha virt. eigenvalues -- 2.68971 2.70129 2.71333 2.74394 2.74607 Alpha virt. eigenvalues -- 2.75399 2.83448 2.98219 3.04607 3.05593 Alpha virt. eigenvalues -- 3.07429 3.21428 3.22073 3.23064 3.24391 Alpha virt. eigenvalues -- 3.24902 3.28044 3.31187 3.32479 3.83860 Alpha virt. eigenvalues -- 4.00484 4.32690 4.33575 4.34328 4.34532 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34188 -14.64137 -10.46951 -10.41282 -10.40389 1 1 C 1S 0.00000 -0.00001 -0.00015 0.99299 0.00034 2 2S 0.00004 -0.00003 -0.00036 0.04992 -0.00029 3 2PX 0.00003 -0.00022 0.00012 -0.00072 0.00000 4 2PY 0.00004 -0.00017 -0.00006 -0.00051 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00013 6 3S -0.00046 -0.00008 0.00131 -0.01586 0.00122 7 3PX 0.00028 0.00001 -0.00103 0.00114 -0.00012 8 3PY -0.00007 0.00002 0.00068 0.00073 -0.00064 9 3PZ 0.00000 0.00000 -0.00002 -0.00002 0.00136 10 4XX -0.00004 0.00018 0.00001 -0.00891 -0.00010 11 4YY 0.00002 0.00011 -0.00013 -0.00886 -0.00006 12 4ZZ -0.00001 0.00001 -0.00014 -0.00880 -0.00007 13 4XY 0.00000 0.00015 -0.00004 -0.00009 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 16 2 H 1S 0.00004 -0.00003 -0.00011 -0.00005 0.00008 17 2S 0.00006 -0.00004 -0.00048 0.00248 0.00065 18 3PX -0.00001 0.00004 0.00007 -0.00007 0.00001 19 3PY 0.00001 0.00004 -0.00003 0.00007 -0.00002 20 3PZ 0.00001 -0.00001 -0.00002 -0.00016 0.00001 21 3 H 1S 0.00004 -0.00003 -0.00011 -0.00004 -0.00016 22 2S 0.00006 -0.00004 -0.00049 0.00249 -0.00056 23 3PX -0.00001 0.00004 0.00007 -0.00007 0.00000 24 3PY 0.00000 0.00004 -0.00003 0.00007 0.00006 25 3PZ -0.00001 0.00001 0.00002 0.00015 -0.00005 26 4 H 1S -0.00001 -0.00003 0.00005 -0.00006 -0.00011 27 2S -0.00004 -0.00004 0.00052 0.00240 -0.00031 28 3PX -0.00001 0.00005 -0.00002 0.00010 0.00001 29 3PY 0.00000 0.00002 0.00000 -0.00015 0.00003 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 31 5 C 1S 0.00000 0.00000 -0.00017 -0.00061 -0.21162 32 2S -0.00002 -0.00002 -0.00047 -0.00044 -0.01101 33 2PX -0.00006 0.00000 0.00012 -0.00010 -0.00002 34 2PY 0.00003 0.00016 -0.00010 -0.00009 -0.00005 35 2PZ 0.00003 0.00021 0.00002 0.00000 -0.00026 36 3S 0.00031 -0.00027 0.00182 0.00158 0.00485 37 3PX -0.00001 0.00003 -0.00125 0.00106 0.00001 38 3PY -0.00036 -0.00005 0.00101 0.00101 -0.00052 39 3PZ 0.00003 -0.00008 0.00017 0.00014 0.00142 40 4XX 0.00006 0.00001 -0.00010 -0.00011 0.00174 41 4YY 0.00001 0.00011 -0.00009 -0.00005 0.00174 42 4ZZ 0.00002 0.00018 -0.00012 -0.00012 0.00192 43 4XY -0.00001 0.00000 -0.00008 0.00007 0.00000 44 4XZ 0.00000 0.00000 -0.00006 0.00005 0.00000 45 4YZ -0.00002 0.00015 0.00006 0.00006 0.00000 46 6 H 1S -0.00005 -0.00002 0.00006 -0.00014 -0.00013 47 2S -0.00014 -0.00004 0.00065 -0.00041 -0.00099 48 3PX 0.00003 0.00001 -0.00002 -0.00006 -0.00001 49 3PY 0.00000 -0.00004 0.00001 -0.00007 0.00005 50 3PZ 0.00001 -0.00004 -0.00001 0.00000 -0.00008 51 7 H 1S 0.00009 -0.00002 -0.00016 0.00004 -0.00012 52 2S -0.00059 0.00000 -0.00043 0.00064 -0.00102 53 3PX -0.00001 -0.00001 0.00005 0.00002 0.00001 54 3PY -0.00006 -0.00004 -0.00006 0.00001 0.00004 55 3PZ -0.00003 -0.00004 0.00001 -0.00001 -0.00009 56 8 H 1S -0.00001 -0.00001 -0.00018 -0.00016 0.00007 57 2S 0.00017 -0.00004 -0.00048 -0.00046 0.00003 58 3PX -0.00002 0.00000 0.00008 -0.00007 0.00000 59 3PY 0.00002 -0.00002 -0.00005 -0.00004 -0.00005 60 3PZ 0.00002 -0.00005 -0.00002 -0.00002 0.00003 61 9 C 1S 0.00000 0.00000 -0.00017 -0.00061 0.97021 62 2S -0.00002 -0.00002 -0.00047 -0.00044 0.04884 63 2PX -0.00006 0.00000 0.00012 -0.00010 0.00004 64 2PY 0.00003 0.00015 -0.00010 -0.00009 0.00053 65 2PZ -0.00003 -0.00022 -0.00001 0.00000 -0.00074 66 3S 0.00031 -0.00027 0.00182 0.00158 -0.01575 67 3PX 0.00000 0.00003 -0.00126 0.00106 0.00003 68 3PY -0.00036 -0.00005 0.00100 0.00100 -0.00062 69 3PZ -0.00002 0.00008 -0.00023 -0.00019 0.00129 70 4XX 0.00006 0.00001 -0.00010 -0.00011 -0.00858 71 4YY 0.00001 0.00010 -0.00010 -0.00005 -0.00863 72 4ZZ 0.00002 0.00019 -0.00011 -0.00011 -0.00872 73 4XY -0.00001 0.00000 -0.00008 0.00007 -0.00001 74 4XZ 0.00000 0.00000 0.00006 -0.00005 0.00000 75 4YZ 0.00002 -0.00014 -0.00006 -0.00006 0.00008 76 10 H 1S 0.00000 -0.00001 -0.00018 -0.00016 -0.00006 77 2S 0.00017 -0.00004 -0.00048 -0.00047 0.00232 78 3PX -0.00002 0.00000 0.00008 -0.00007 0.00000 79 3PY 0.00002 -0.00002 -0.00005 -0.00004 0.00016 80 3PZ -0.00002 0.00005 0.00003 0.00002 0.00010 81 11 H 1S 0.00009 -0.00002 -0.00016 0.00004 -0.00001 82 2S -0.00058 0.00000 -0.00043 0.00064 0.00251 83 3PX -0.00001 -0.00001 0.00005 0.00002 -0.00013 84 3PY -0.00006 -0.00003 -0.00006 0.00001 -0.00006 85 3PZ 0.00003 0.00004 -0.00001 0.00000 -0.00007 86 12 H 1S -0.00005 -0.00002 0.00006 -0.00014 -0.00004 87 2S -0.00014 -0.00004 0.00065 -0.00041 0.00250 88 3PX 0.00003 0.00001 -0.00002 -0.00006 0.00015 89 3PY 0.00000 -0.00004 0.00001 -0.00007 -0.00008 90 3PZ -0.00001 0.00004 0.00001 0.00000 -0.00007 91 13 C 1S 0.00000 -0.00001 0.99312 0.00000 -0.00001 92 2S 0.00031 -0.00009 0.04925 -0.00035 -0.00034 93 2PX -0.00026 0.00020 0.00022 -0.00006 -0.00002 94 2PY -0.00023 -0.00015 -0.00099 -0.00004 0.00005 95 2PZ 0.00001 0.00000 0.00003 0.00000 -0.00015 96 3S -0.00209 0.00013 -0.01607 0.00112 0.00146 97 3PX 0.00034 -0.00003 -0.00159 0.00162 0.00011 98 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4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07453 132 2S -0.04065 0.49369 133 2PX 0.00000 0.00000 0.52937 134 2PY 0.00000 0.00000 0.00000 0.65617 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.84703 136 3S -0.03939 0.42803 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.13018 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.20541 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.30914 140 4XX -0.00059 0.00178 0.00000 0.00000 0.00000 141 4YY -0.00035 -0.00626 0.00000 0.00000 0.00000 142 4ZZ -0.00038 -0.00579 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00142 0.02360 0.06628 0.02281 0.00001 147 2S 0.00019 -0.00369 0.01693 0.00553 0.00000 148 3PX -0.00039 0.00504 0.00351 0.00369 0.00000 149 3PY -0.00016 0.00211 0.00317 0.00015 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00379 136 137 138 139 140 136 3S 0.72129 137 3PX 0.00000 0.13040 138 3PY 0.00000 0.00000 0.25731 139 3PZ 0.00000 0.00000 0.00000 0.45128 140 4XX 0.00252 0.00000 0.00000 0.00000 0.00044 141 4YY -0.01919 0.00000 0.00000 0.00000 -0.00005 142 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00003 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01809 0.06525 0.03009 0.00001 0.00006 147 2S -0.02790 0.02795 0.01208 0.00000 0.00002 148 3PX 0.00297 0.00016 0.00170 0.00000 0.00000 149 3PY 0.00222 0.00105 0.00120 0.00000 0.00004 150 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 141 142 143 144 145 141 4YY 0.00325 142 4ZZ 0.00001 0.00041 143 4XY 0.00000 0.00000 0.00141 144 4XZ 0.00000 0.00000 0.00000 0.00011 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 146 18 H 1S 0.00253 -0.00060 0.00339 0.00000 0.00000 147 2S 0.00214 -0.00020 0.00033 0.00000 0.00000 148 3PX 0.00027 -0.00008 0.00012 0.00000 0.00000 149 3PY 0.00005 -0.00002 -0.00005 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00021 146 147 148 149 150 146 18 H 1S 0.20180 147 2S 0.05515 0.04126 148 3PX 0.00000 0.00000 0.00155 149 3PY 0.00000 0.00000 0.00000 0.00088 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00089 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69429 3 2PX 0.63837 4 2PY 0.69012 5 2PZ 0.76534 6 3S 0.60591 7 3PX 0.20396 8 3PY 0.26126 9 3PZ 0.34794 10 4XX -0.00575 11 4YY -0.01176 12 4ZZ -0.00862 13 4XY 0.01362 14 4XZ 0.00180 15 4YZ 0.01026 16 2 H 1S 0.52590 17 2S 0.28220 18 3PX 0.00173 19 3PY 0.00400 20 3PZ 0.00617 21 3 H 1S 0.52591 22 2S 0.28227 23 3PX 0.00173 24 3PY 0.00429 25 3PZ 0.00588 26 4 H 1S 0.52476 27 2S 0.27835 28 3PX 0.00634 29 3PY 0.00326 30 3PZ 0.00230 31 5 C 1S 1.99207 32 2S 0.69514 33 2PX 0.77342 34 2PY 0.69257 35 2PZ 0.62573 36 3S 0.60698 37 3PX 0.35298 38 3PY 0.27065 39 3PZ 0.19078 40 4XX -0.00814 41 4YY -0.01186 42 4ZZ -0.00608 43 4XY 0.00967 44 4XZ 0.00173 45 4YZ 0.01388 46 6 H 1S 0.52644 47 2S 0.28500 48 3PX 0.00610 49 3PY 0.00410 50 3PZ 0.00167 51 7 H 1S 0.52151 52 2S 0.26148 53 3PX 0.00655 54 3PY 0.00402 55 3PZ 0.00168 56 8 H 1S 0.52702 57 2S 0.28863 58 3PX 0.00234 59 3PY 0.00328 60 3PZ 0.00624 61 9 C 1S 1.99208 62 2S 0.69518 63 2PX 0.77340 64 2PY 0.70264 65 2PZ 0.61563 66 3S 0.60698 67 3PX 0.35280 68 3PY 0.28170 69 3PZ 0.17966 70 4XX -0.00813 71 4YY -0.01204 72 4ZZ -0.00573 73 4XY 0.00958 74 4XZ 0.00182 75 4YZ 0.01370 76 10 H 1S 0.52705 77 2S 0.28869 78 3PX 0.00234 79 3PY 0.00359 80 3PZ 0.00593 81 11 H 1S 0.52155 82 2S 0.26155 83 3PX 0.00654 84 3PY 0.00406 85 3PZ 0.00166 86 12 H 1S 0.52647 87 2S 0.28502 88 3PX 0.00612 89 3PY 0.00411 90 3PZ 0.00164 91 13 C 1S 1.99216 92 2S 0.70381 93 2PX 0.56927 94 2PY 0.65574 95 2PZ 0.78710 96 3S 0.47874 97 3PX 0.09688 98 3PY 0.16384 99 3PZ 0.31150 100 4XX 0.00297 101 4YY -0.00696 102 4ZZ -0.00951 103 4XY 0.02304 104 4XZ 0.00920 105 4YZ 0.01942 106 14 H 1S 0.53668 107 2S 0.29771 108 3PX 0.00114 109 3PY 0.00382 110 3PZ 0.00626 111 15 H 1S 0.53670 112 2S 0.29778 113 3PX 0.00114 114 3PY 0.00412 115 3PZ 0.00595 116 16 N 1S 1.99178 117 2S 0.78122 118 2PX 0.82308 119 2PY 0.82186 120 2PZ 0.82836 121 3S 0.89124 122 3PX 0.40701 123 3PY 0.41585 124 3PZ 0.42858 125 4XX -0.00363 126 4YY -0.00532 127 4ZZ -0.00282 128 4XY 0.01264 129 4XZ 0.00791 130 4YZ 0.01220 131 17 O 1S 1.99237 132 2S 0.89055 133 2PX 0.81757 134 2PY 0.95685 135 2PZ 1.16558 136 3S 0.98312 137 3PX 0.39757 138 3PY 0.57056 139 3PZ 0.74418 140 4XX 0.00646 141 4YY -0.00706 142 4ZZ -0.01413 143 4XY 0.01098 144 4XZ 0.00145 145 4YZ 0.00310 146 18 H 1S 0.47960 147 2S 0.11795 148 3PX 0.01866 149 3PY 0.01082 150 3PZ 0.01031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919935 0.388993 0.388992 0.392236 -0.042124 -0.003228 2 H 0.388993 0.502694 -0.023734 -0.022771 -0.003442 -0.000390 3 H 0.388992 -0.023734 0.502830 -0.022777 0.004011 0.000021 4 H 0.392236 -0.022771 -0.022777 0.493748 -0.003002 0.003150 5 C -0.042124 -0.003442 0.004011 -0.003002 4.939433 0.390349 6 H -0.003228 -0.000390 0.000021 0.003150 0.390349 0.505789 7 H 0.003520 0.000012 -0.000179 0.000018 0.390758 -0.021781 8 H -0.002974 0.003297 0.000014 -0.000422 0.387624 -0.024486 9 C -0.042147 0.004011 -0.003442 -0.003031 -0.046384 -0.003523 10 H -0.002983 0.000013 0.003299 -0.000420 0.003833 0.000046 11 H 0.003526 -0.000179 0.000013 0.000018 -0.002389 -0.000411 12 H -0.003236 0.000023 -0.000395 0.003165 -0.003535 0.003259 13 C -0.041683 -0.003420 -0.003440 0.003579 -0.038983 0.003903 14 H -0.001164 0.004544 -0.000775 -0.000104 -0.007932 -0.000082 15 H -0.001181 -0.000774 0.004554 -0.000103 0.005102 -0.000136 16 N 0.240347 -0.028875 -0.028916 -0.028201 0.228438 -0.029364 17 O 0.002134 0.000007 0.000007 -0.000078 -0.002421 0.000194 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000177 0.000000 7 8 9 10 11 12 1 C 0.003520 -0.002974 -0.042147 -0.002983 0.003526 -0.003236 2 H 0.000012 0.003297 0.004011 0.000013 -0.000179 0.000023 3 H -0.000179 0.000014 -0.003442 0.003299 0.000013 -0.000395 4 H 0.000018 -0.000422 -0.003031 -0.000420 0.000018 0.003165 5 C 0.390758 0.387624 -0.046384 0.003833 -0.002389 -0.003535 6 H -0.021781 -0.024486 -0.003523 0.000046 -0.000411 0.003259 7 H 0.467670 -0.021466 -0.002402 0.000030 0.002620 -0.000404 8 H -0.021466 0.510625 0.003831 -0.000202 0.000031 0.000044 9 C -0.002402 0.003831 4.939300 0.387636 0.390785 0.390347 10 H 0.000030 -0.000202 0.387636 0.510714 -0.021453 -0.024492 11 H 0.002620 0.000031 0.390785 -0.021453 0.467753 -0.021774 12 H -0.000404 0.000044 0.390347 -0.024492 -0.021774 0.505867 13 C -0.005764 -0.002215 -0.038984 -0.002227 -0.005746 0.003910 14 H -0.000192 0.004098 0.005108 -0.000080 0.000272 -0.000135 15 H 0.000275 -0.000080 -0.007972 0.004120 -0.000189 -0.000082 16 N -0.027508 -0.029487 0.228295 -0.029502 -0.027532 -0.029395 17 O 0.010282 -0.000689 -0.002337 -0.000699 0.010254 0.000196 18 H -0.000242 -0.000026 0.000175 -0.000026 -0.000242 0.000000 13 14 15 16 17 18 1 C -0.041683 -0.001164 -0.001181 0.240347 0.002134 -0.000130 2 H -0.003420 0.004544 -0.000774 -0.028875 0.000007 -0.000003 3 H -0.003440 -0.000775 0.004554 -0.028916 0.000007 -0.000003 4 H 0.003579 -0.000104 -0.000103 -0.028201 -0.000078 0.000004 5 C -0.038983 -0.007932 0.005102 0.228438 -0.002421 0.000177 6 H 0.003903 -0.000082 -0.000136 -0.029364 0.000194 0.000000 7 H -0.005764 -0.000192 0.000275 -0.027508 0.010282 -0.000242 8 H -0.002215 0.004098 -0.000080 -0.029487 -0.000689 -0.000026 9 C -0.038984 0.005108 -0.007972 0.228295 -0.002337 0.000175 10 H -0.002227 -0.000080 0.004120 -0.029502 -0.000699 -0.000026 11 H -0.005746 0.000272 -0.000189 -0.027532 0.010254 -0.000242 12 H 0.003910 -0.000135 -0.000082 -0.029395 0.000196 0.000000 13 C 4.703108 0.385533 0.385473 0.221534 0.251797 -0.019182 14 H 0.385533 0.577833 -0.046725 -0.036544 -0.035993 -0.002064 15 H 0.385473 -0.046725 0.577951 -0.036444 -0.035963 -0.002133 16 N 0.221534 -0.036544 -0.036444 6.878426 -0.060036 0.004694 17 O 0.251797 -0.035993 -0.035963 -0.060036 8.082823 0.299672 18 H -0.019182 -0.002064 -0.002133 0.004694 0.299672 0.356666 Mulliken atomic charges: 1 1 C -0.198834 2 H 0.179995 3 H 0.179920 4 H 0.184991 5 C -0.199511 6 H 0.176688 7 H 0.204754 8 H 0.172482 9 C -0.199266 10 H 0.172394 11 H 0.204645 12 H 0.176637 13 C 0.202807 14 H 0.154402 15 H 0.154308 16 N -0.409929 17 O -0.519148 18 H 0.362665 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346073 5 C 0.354412 9 C 0.354410 13 C 0.511517 16 N -0.409929 17 O -0.156483 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 601.2067 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8166 Y= 1.3509 Z= -0.0288 Tot= 1.5788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3921 YY= -30.3505 ZZ= -31.3148 XY= -3.2063 XZ= 0.0626 YZ= -0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2937 YY= -1.6647 ZZ= -2.6290 XY= -3.2063 XZ= 0.0626 YZ= -0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7878 YYY= 0.1055 ZZZ= 0.0810 XYY= -0.8910 XXY= 9.3858 XXZ= -0.1827 XZZ= 0.5594 YZZ= -1.1561 YYZ= -0.0665 XYZ= 0.0260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4489 YYYY= -186.6176 ZZZZ= -177.3457 XXXY= -21.9788 XXXZ= 0.4099 YYYX= -0.4665 YYYZ= 0.4344 ZZZX= 0.0168 ZZZY= -0.2346 XXYY= -77.1593 XXZZ= -90.5955 YYZZ= -56.1745 XXYZ= -0.3310 YYXZ= -0.0254 ZZXY= -0.5448 N-N= 2.860255405487D+02 E-N=-1.234263801846D+03 KE= 2.866392563840D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.341879 29.027388 2 O -14.641372 21.960142 3 O -10.469514 15.888912 4 O -10.412824 15.883957 5 O -10.403892 15.884296 6 O -10.403870 15.883502 7 O -1.238849 2.276526 8 O -1.173844 2.059888 9 O -0.922177 1.421061 10 O -0.917078 1.418298 11 O -0.906900 1.625659 12 O -0.796909 1.572930 13 O -0.731814 1.476336 14 O -0.699671 1.186720 15 O -0.699183 1.413770 16 O -0.661038 1.437962 17 O -0.639183 1.176365 18 O -0.602738 1.154598 19 O -0.589619 1.239294 20 O -0.584221 1.427895 21 O -0.574607 1.178644 22 O -0.571224 1.185335 23 O -0.570994 1.295511 24 O -0.540909 2.048407 25 O -0.466269 2.196231 26 V -0.119951 1.131017 27 V -0.091792 1.447765 28 V -0.064464 1.292305 29 V -0.064350 1.253733 30 V -0.059895 1.836371 31 V -0.044765 1.483337 32 V -0.024501 1.344828 33 V -0.019858 1.485707 34 V -0.014092 1.510593 35 V -0.004931 1.217504 36 V -0.004630 0.954658 37 V 0.003341 1.253719 38 V 0.015237 1.318672 39 V 0.022029 1.274927 40 V 0.040112 1.084116 41 V 0.052688 1.138562 42 V 0.064803 1.969057 43 V 0.290430 1.779971 44 V 0.299341 1.803829 45 V 0.302804 1.832084 46 V 0.324458 1.761913 47 V 0.331932 2.415564 48 V 0.375651 2.472263 49 V 0.420364 1.799402 50 V 0.426920 1.847291 51 V 0.470675 1.902118 52 V 0.520449 2.341999 53 V 0.554131 2.677459 54 V 0.556715 2.666990 55 V 0.579934 2.428813 56 V 0.621896 2.508770 57 V 0.624440 2.289887 58 V 0.639730 2.284014 59 V 0.671806 2.357869 60 V 0.674264 2.183012 61 V 0.691693 2.363508 62 V 0.700297 2.308969 63 V 0.712552 2.377400 64 V 0.721821 2.394035 65 V 0.728994 2.427873 66 V 0.735631 2.570863 67 V 0.745579 2.435928 68 V 0.753278 2.488061 69 V 0.780626 2.506422 70 V 0.784777 2.517937 71 V 0.848251 2.865182 72 V 0.893194 2.926589 73 V 1.003880 2.537079 74 V 1.045201 2.355122 75 V 1.136110 2.515951 76 V 1.160860 2.800570 77 V 1.249454 2.413890 78 V 1.279994 2.545438 79 V 1.293353 2.551368 80 V 1.311563 2.564672 81 V 1.312438 2.582555 82 V 1.419774 2.740158 83 V 1.449960 2.715932 84 V 1.560224 3.155800 85 V 1.621578 3.233944 86 V 1.624011 3.019173 87 V 1.636880 3.187832 88 V 1.645244 3.120219 89 V 1.657163 3.001933 90 V 1.670586 3.363991 91 V 1.682449 3.469036 92 V 1.708761 3.256898 93 V 1.766769 3.090072 94 V 1.790255 3.328240 95 V 1.829090 2.920302 96 V 1.829292 2.880076 97 V 1.846280 2.865696 98 V 1.868534 3.212032 99 V 1.869764 3.231543 100 V 1.882320 3.363102 101 V 1.912460 3.235281 102 V 1.919886 3.514711 103 V 1.926246 3.294647 104 V 1.929456 3.212416 105 V 1.935345 3.166415 106 V 1.970653 3.355935 107 V 2.099443 3.443510 108 V 2.117219 3.453669 109 V 2.158129 3.542371 110 V 2.214878 3.349029 111 V 2.234260 3.362307 112 V 2.239536 3.690682 113 V 2.351853 3.580318 114 V 2.374514 3.659061 115 V 2.407020 3.745476 116 V 2.433912 3.653400 117 V 2.451015 3.654939 118 V 2.468544 3.659351 119 V 2.469579 3.702142 120 V 2.474780 3.677164 121 V 2.498976 3.656493 122 V 2.507553 3.847817 123 V 2.540392 3.893558 124 V 2.633454 3.879538 125 V 2.673443 3.794908 126 V 2.689709 4.335028 127 V 2.701293 4.028740 128 V 2.713326 4.014520 129 V 2.743939 4.161312 130 V 2.746071 4.171855 131 V 2.753987 4.169619 132 V 2.834483 4.384111 133 V 2.982194 4.939319 134 V 3.046075 4.962161 135 V 3.055933 4.959749 136 V 3.074285 5.011621 137 V 3.214285 5.057928 138 V 3.220728 5.059071 139 V 3.230638 5.204722 140 V 3.243908 5.087877 141 V 3.249020 5.207873 142 V 3.280444 6.126465 143 V 3.311868 5.132905 144 V 3.324793 5.143987 145 V 3.838598 9.733483 146 V 4.004844 10.377990 147 V 4.326897 10.238419 148 V 4.335751 10.144999 149 V 4.343276 10.119828 150 V 4.345321 10.146706 Total kinetic energy from orbitals= 2.866392563840D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Ammonium EDG MO Analysis Storage needed: 68640 in NPA, 90789 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28978 2 C 1 S Val( 2S) 1.11281 -0.47432 3 C 1 S Ryd( 3S) 0.00115 1.11912 4 C 1 S Ryd( 4S) 0.00002 4.13629 5 C 1 px Val( 2p) 0.97544 -0.27672 6 C 1 px Ryd( 3p) 0.00302 0.44881 7 C 1 py Val( 2p) 1.10031 -0.28568 8 C 1 py Ryd( 3p) 0.00323 0.47775 9 C 1 pz Val( 2p) 1.28643 -0.30008 10 C 1 pz Ryd( 3p) 0.00296 0.52819 11 C 1 dxy Ryd( 3d) 0.00132 2.20138 12 C 1 dxz Ryd( 3d) 0.00017 1.86255 13 C 1 dyz Ryd( 3d) 0.00096 2.33462 14 C 1 dx2y2 Ryd( 3d) 0.00038 1.96482 15 C 1 dz2 Ryd( 3d) 0.00091 2.17861 16 H 2 S Val( 1S) 0.73083 -0.09210 17 H 2 S Ryd( 2S) 0.00061 0.47860 18 H 2 px Ryd( 2p) 0.00006 2.12314 19 H 2 py Ryd( 2p) 0.00018 2.35863 20 H 2 pz Ryd( 2p) 0.00027 2.62763 21 H 3 S Val( 1S) 0.73089 -0.09221 22 H 3 S Ryd( 2S) 0.00061 0.47879 23 H 3 px Ryd( 2p) 0.00006 2.12298 24 H 3 py Ryd( 2p) 0.00019 2.39030 25 H 3 pz Ryd( 2p) 0.00025 2.59583 26 H 4 S Val( 1S) 0.72506 -0.08762 27 H 4 S Ryd( 2S) 0.00050 0.47567 28 H 4 px Ryd( 2p) 0.00032 2.61187 29 H 4 py Ryd( 2p) 0.00011 2.33446 30 H 4 pz Ryd( 2p) 0.00006 2.17379 31 C 5 S Cor( 1S) 1.99946 -10.28093 32 C 5 S Val( 2S) 1.11672 -0.46690 33 C 5 S Ryd( 3S) 0.00136 1.11685 34 C 5 S Ryd( 4S) 0.00002 4.14433 35 C 5 px Val( 2p) 1.29391 -0.29133 36 C 5 px Ryd( 3p) 0.00344 0.53638 37 C 5 py Val( 2p) 1.11083 -0.27843 38 C 5 py Ryd( 3p) 0.00343 0.48979 39 C 5 pz Val( 2p) 0.95198 -0.26620 40 C 5 pz Ryd( 3p) 0.00317 0.45220 41 C 5 dxy Ryd( 3d) 0.00089 2.35196 42 C 5 dxz Ryd( 3d) 0.00016 1.87129 43 C 5 dyz Ryd( 3d) 0.00137 2.20562 44 C 5 dx2y2 Ryd( 3d) 0.00046 1.98753 45 C 5 dz2 Ryd( 3d) 0.00082 2.16683 46 H 6 S Val( 1S) 0.73282 -0.08589 47 H 6 S Ryd( 2S) 0.00050 0.48324 48 H 6 px Ryd( 2p) 0.00026 2.63367 49 H 6 py Ryd( 2p) 0.00018 2.36968 50 H 6 pz Ryd( 2p) 0.00005 2.12521 51 H 7 S Val( 1S) 0.71313 -0.06492 52 H 7 S Ryd( 2S) 0.00090 0.50220 53 H 7 px Ryd( 2p) 0.00030 2.62771 54 H 7 py Ryd( 2p) 0.00017 2.40730 55 H 7 pz Ryd( 2p) 0.00005 2.13871 56 H 8 S Val( 1S) 0.73531 -0.08811 57 H 8 S Ryd( 2S) 0.00050 0.48547 58 H 8 px Ryd( 2p) 0.00006 2.17965 59 H 8 py Ryd( 2p) 0.00012 2.34715 60 H 8 pz Ryd( 2p) 0.00033 2.60065 61 C 9 S Cor( 1S) 1.99946 -10.28094 62 C 9 S Val( 2S) 1.11676 -0.46692 63 C 9 S Ryd( 3S) 0.00136 1.11720 64 C 9 S Ryd( 4S) 0.00002 4.14425 65 C 9 px Val( 2p) 1.29381 -0.29132 66 C 9 px Ryd( 3p) 0.00344 0.53657 67 C 9 py Val( 2p) 1.13507 -0.28027 68 C 9 py Ryd( 3p) 0.00342 0.49574 69 C 9 pz Val( 2p) 0.92762 -0.26441 70 C 9 pz Ryd( 3p) 0.00318 0.44625 71 C 9 dxy Ryd( 3d) 0.00089 2.35322 72 C 9 dxz Ryd( 3d) 0.00015 1.86985 73 C 9 dyz Ryd( 3d) 0.00134 2.21356 74 C 9 dx2y2 Ryd( 3d) 0.00045 1.99368 75 C 9 dz2 Ryd( 3d) 0.00087 2.15312 76 H 10 S Val( 1S) 0.73537 -0.08821 77 H 10 S Ryd( 2S) 0.00050 0.48561 78 H 10 px Ryd( 2p) 0.00006 2.17962 79 H 10 py Ryd( 2p) 0.00013 2.38269 80 H 10 pz Ryd( 2p) 0.00032 2.56496 81 H 11 S Val( 1S) 0.71318 -0.06493 82 H 11 S Ryd( 2S) 0.00090 0.50206 83 H 11 px Ryd( 2p) 0.00030 2.62621 84 H 11 py Ryd( 2p) 0.00017 2.41148 85 H 11 pz Ryd( 2p) 0.00006 2.13584 86 H 12 S Val( 1S) 0.73287 -0.08592 87 H 12 S Ryd( 2S) 0.00050 0.48332 88 H 12 px Ryd( 2p) 0.00026 2.63552 89 H 12 py Ryd( 2p) 0.00018 2.37134 90 H 12 pz Ryd( 2p) 0.00005 2.12170 91 C 13 S Cor( 1S) 1.99938 -10.35792 92 C 13 S Val( 2S) 1.01716 -0.45744 93 C 13 S Ryd( 3S) 0.00451 1.05947 94 C 13 S Ryd( 4S) 0.00007 4.14798 95 C 13 px Val( 2p) 0.68088 -0.26714 96 C 13 px Ryd( 3p) 0.00343 0.43736 97 C 13 py Val( 2p) 0.92323 -0.27698 98 C 13 py Ryd( 3p) 0.00369 0.46387 99 C 13 pz Val( 2p) 1.26143 -0.30454 100 C 13 pz Ryd( 3p) 0.00415 0.63596 101 C 13 dxy Ryd( 3d) 0.00235 2.10317 102 C 13 dxz Ryd( 3d) 0.00124 1.84793 103 C 13 dyz Ryd( 3d) 0.00185 2.31567 104 C 13 dx2y2 Ryd( 3d) 0.00145 1.96826 105 C 13 dz2 Ryd( 3d) 0.00122 2.11232 106 H 14 S Val( 1S) 0.76409 -0.10988 107 H 14 S Ryd( 2S) 0.00144 0.46552 108 H 14 px Ryd( 2p) 0.00006 2.15037 109 H 14 py Ryd( 2p) 0.00019 2.42746 110 H 14 pz Ryd( 2p) 0.00035 2.61922 111 H 15 S Val( 1S) 0.76416 -0.11002 112 H 15 S Ryd( 2S) 0.00144 0.46567 113 H 15 px Ryd( 2p) 0.00006 2.15016 114 H 15 py Ryd( 2p) 0.00020 2.45515 115 H 15 pz Ryd( 2p) 0.00033 2.59147 116 N 16 S Cor( 1S) 1.99949 -14.47235 117 N 16 S Val( 2S) 1.26413 -0.81684 118 N 16 S Ryd( 3S) 0.00086 1.53612 119 N 16 S Ryd( 4S) 0.00001 3.89337 120 N 16 px Val( 2p) 1.34254 -0.49416 121 N 16 px Ryd( 3p) 0.00069 0.79651 122 N 16 py Val( 2p) 1.34776 -0.49328 123 N 16 py Ryd( 3p) 0.00079 0.80866 124 N 16 pz Val( 2p) 1.35191 -0.49180 125 N 16 pz Ryd( 3p) 0.00037 0.80503 126 N 16 dxy Ryd( 3d) 0.00112 2.15397 127 N 16 dxz Ryd( 3d) 0.00071 1.72439 128 N 16 dyz Ryd( 3d) 0.00103 2.14308 129 N 16 dx2y2 Ryd( 3d) 0.00062 1.81897 130 N 16 dz2 Ryd( 3d) 0.00101 2.04718 131 O 17 S Cor( 1S) 1.99980 -19.15535 132 O 17 S Val( 2S) 1.67507 -1.06780 133 O 17 S Ryd( 3S) 0.00109 1.35504 134 O 17 S Ryd( 4S) 0.00002 3.51399 135 O 17 px Val( 2p) 1.43572 -0.46815 136 O 17 px Ryd( 3p) 0.00216 1.03841 137 O 17 py Val( 2p) 1.68112 -0.49040 138 O 17 py Ryd( 3p) 0.00091 0.94667 139 O 17 pz Val( 2p) 1.95255 -0.48125 140 O 17 pz Ryd( 3p) 0.00264 0.86446 141 O 17 dxy Ryd( 3d) 0.00127 2.61819 142 O 17 dxz Ryd( 3d) 0.00004 1.84905 143 O 17 dyz Ryd( 3d) 0.00182 1.81218 144 O 17 dx2y2 Ryd( 3d) 0.00150 2.03679 145 O 17 dz2 Ryd( 3d) 0.00084 2.11638 146 H 18 S Val( 1S) 0.46489 -0.00418 147 H 18 S Ryd( 2S) 0.00048 0.44100 148 H 18 px Ryd( 2p) 0.00095 2.73116 149 H 18 py Ryd( 2p) 0.00083 2.41014 150 H 18 pz Ryd( 2p) 0.00095 2.12784 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48857 1.99946 4.47499 0.01412 6.48857 H 2 0.26806 0.00000 0.73083 0.00111 0.73194 H 3 0.26800 0.00000 0.73089 0.00111 0.73200 H 4 0.27394 0.00000 0.72506 0.00100 0.72606 C 5 -0.48802 1.99946 4.47344 0.01512 6.48802 H 6 0.26619 0.00000 0.73282 0.00100 0.73381 H 7 0.28545 0.00000 0.71313 0.00142 0.71455 H 8 0.26368 0.00000 0.73531 0.00101 0.73632 C 9 -0.48784 1.99946 4.47326 0.01512 6.48784 H 10 0.26362 0.00000 0.73537 0.00101 0.73638 H 11 0.28540 0.00000 0.71318 0.00142 0.71460 H 12 0.26614 0.00000 0.73287 0.00100 0.73386 C 13 0.09396 1.99938 3.88270 0.02396 5.90604 H 14 0.23388 0.00000 0.76409 0.00203 0.76612 H 15 0.23381 0.00000 0.76416 0.00203 0.76619 N 16 -0.31306 1.99949 5.30635 0.00722 7.31306 O 17 -0.75654 1.99980 6.74447 0.01228 8.75654 H 18 0.53190 0.00000 0.46489 0.00321 0.46810 ======================================================================= * Total * 1.00000 11.99705 37.89778 0.10517 50.00000 Natural Population -------------------------------------------------------- Core 11.99705 ( 99.9754% of 12) Valence 37.89778 ( 99.7310% of 38) Natural Minimal Basis 49.89483 ( 99.7897% of 50) Natural Rydberg Basis 0.10517 ( 0.2103% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.71) H 8 1S( 0.74) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.74) H 11 1S( 0.71) H 12 1S( 0.73) C 13 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 14 1S( 0.76) H 15 1S( 0.76) N 16 [core]2S( 1.26)2p( 4.04) O 17 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 18 1S( 0.46) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72126 0.27874 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99704 ( 99.975% of 12) Valence Lewis 37.72422 ( 99.274% of 38) ================== ============================ Total Lewis 49.72126 ( 99.443% of 50) ----------------------------------------------------- Valence non-Lewis 0.21806 ( 0.436% of 50) Rydberg non-Lewis 0.06068 ( 0.121% of 50) ================== ============================ Total non-Lewis 0.27874 ( 0.557% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99101) BD ( 1) C 1 - H 2 ( 63.44%) 0.7965* C 1 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 -0.0406 0.0228 0.4658 0.0078 -0.7186 0.0116 -0.0030 0.0042 -0.0169 -0.0046 0.0139 ( 36.56%) 0.6047* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0140 0.0180 2. (1.99099) BD ( 1) C 1 - H 3 ( 63.43%) 0.7964* C 1 s( 26.36%)p 2.79( 73.59%)d 0.00( 0.05%) 0.0000 0.5134 0.0036 -0.0004 -0.0414 0.0228 0.5011 0.0072 0.6945 -0.0119 -0.0033 -0.0041 0.0177 -0.0055 0.0124 ( 36.57%) 0.6047* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0149 -0.0173 3. (1.99042) BD ( 1) C 1 - H 4 ( 63.69%) 0.7981* C 1 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0027 -0.0004 0.7058 0.0071 -0.4862 0.0249 0.0126 -0.0007 -0.0194 0.0005 -0.0004 0.0033 -0.0109 ( 36.31%) 0.6026* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0209 0.0095 -0.0002 4. (1.98421) BD ( 1) C 1 - N 16 ( 33.88%) 0.5820* C 1 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7036 -0.0274 -0.5413 -0.0253 0.0131 0.0006 0.0335 -0.0008 -0.0006 0.0090 -0.0205 ( 66.12%) 0.8132* N 16 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6845 0.0023 0.5281 -0.0020 -0.0132 0.0000 0.0153 -0.0004 -0.0003 0.0030 -0.0096 5. (1.99029) BD ( 1) C 5 - H 6 ( 63.30%) 0.7956* C 5 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0027 -0.0004 0.7160 -0.0117 -0.4686 -0.0088 0.0470 -0.0218 -0.0167 0.0047 -0.0031 0.0101 -0.0109 ( 36.70%) 0.6058* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0177 0.0144 0.0025 6. (1.99082) BD ( 1) C 5 - H 7 ( 64.35%) 0.8022* C 5 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6972 0.0124 -0.4912 -0.0047 0.0230 -0.0204 0.0169 -0.0035 -0.0027 0.0083 -0.0108 ( 35.65%) 0.5971* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0136 0.0020 7. (1.99104) BD ( 1) C 5 - H 8 ( 63.20%) 0.7950* C 5 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.0061 0.0002 0.5018 -0.0249 -0.6963 -0.0107 0.0002 -0.0004 -0.0201 -0.0086 0.0075 ( 36.80%) 0.6066* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0001 -0.0094 0.0210 8. (1.98418) BD ( 1) C 5 - N 16 ( 33.36%) 0.5776* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) 0.0003 0.4497 -0.0237 0.0023 -0.0185 0.0008 0.5340 0.0214 0.7132 0.0307 -0.0009 -0.0008 0.0339 -0.0127 0.0186 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 -0.0016 0.0000 0.0158 0.0013 -0.5151 -0.0005 -0.6942 0.0006 -0.0004 -0.0004 0.0143 -0.0047 0.0085 9. (1.99104) BD ( 1) C 9 - H 10 ( 63.20%) 0.7950* C 9 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.0033 0.0002 0.5365 -0.0244 0.6700 0.0120 0.0002 0.0003 0.0203 -0.0097 0.0057 ( 36.80%) 0.6067* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 -0.0105 -0.0205 10. (1.99083) BD ( 1) C 9 - H 11 ( 64.35%) 0.8022* C 9 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 -0.5207 -0.0033 0.0003 0.6959 -0.0124 0.4935 0.0037 -0.0005 -0.0207 -0.0171 -0.0027 -0.0022 -0.0080 0.0110 ( 35.65%) 0.5971* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0135 0.0027 11. (1.99029) BD ( 1) C 9 - H 12 ( 63.30%) 0.7956* C 9 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0027 -0.0004 0.7173 -0.0117 -0.4683 -0.0077 -0.0219 0.0222 -0.0169 -0.0038 0.0026 0.0100 -0.0111 ( 36.70%) 0.6058* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0178 0.0142 -0.0032 12. (1.98417) BD ( 1) C 9 - N 16 ( 33.36%) 0.5776* C 9 s( 20.27%)p 3.93( 79.56%)d 0.01( 0.17%) -0.0003 -0.4496 0.0237 -0.0023 0.0185 -0.0008 -0.4971 -0.0198 0.7394 0.0317 0.0008 -0.0008 0.0327 0.0110 -0.0215 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 -0.0156 -0.0013 0.4794 0.0006 -0.7193 0.0006 0.0004 -0.0004 0.0137 0.0040 -0.0097 13. (1.98966) BD ( 1) C 13 - H 14 ( 62.42%) 0.7900* C 13 s( 28.05%)p 2.56( 71.88%)d 0.00( 0.06%) -0.0001 0.5294 0.0156 0.0001 0.0041 -0.0182 0.4502 0.0037 -0.7179 0.0219 0.0012 -0.0046 -0.0188 -0.0057 0.0154 ( 37.58%) 0.6131* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0138 0.0189 14. (1.98965) BD ( 1) C 13 - H 15 ( 62.41%) 0.7900* C 13 s( 28.04%)p 2.56( 71.90%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 0.0041 -0.0182 0.4853 0.0026 0.6947 -0.0221 0.0014 0.0046 0.0197 -0.0066 0.0138 ( 37.59%) 0.6131* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0147 -0.0182 15. (1.98119) BD ( 1) C 13 - N 16 ( 33.62%) 0.5798* C 13 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 -0.7203 -0.0162 0.5201 0.0089 -0.0129 -0.0002 0.0356 -0.0009 0.0006 -0.0112 0.0200 ( 66.38%) 0.8148* N 16 s( 24.35%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 -0.4935 -0.0003 -0.0003 0.7283 -0.0004 -0.4749 -0.0002 0.0121 0.0000 0.0152 -0.0004 0.0002 -0.0063 0.0094 16. (1.99652) BD ( 1) C 13 - O 17 ( 34.17%) 0.5846* C 13 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0376 -0.5353 -0.0264 0.0134 0.0006 0.0416 -0.0011 -0.0009 0.0071 -0.0238 ( 65.83%) 0.8114* O 17 s( 30.37%)p 2.29( 69.55%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6146 0.0059 0.5635 0.0030 -0.0141 -0.0001 0.0198 -0.0005 -0.0009 -0.0086 -0.0180 17. (1.98020) BD ( 1) O 17 - H 18 ( 76.63%) 0.8754* O 17 s( 21.30%)p 3.69( 78.62%)d 0.00( 0.07%) 0.0002 -0.4612 0.0169 -0.0017 0.7868 0.0310 -0.4074 0.0148 0.0075 -0.0004 0.0216 -0.0004 0.0007 0.0074 0.0144 ( 23.37%) 0.4834* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0014 -0.0437 0.0188 -0.0003 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99938) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99980) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.96290) LP ( 1) O 17 s( 48.32%)p 1.07( 51.62%)d 0.00( 0.07%) 0.0001 0.6950 0.0124 0.0006 0.0355 -0.0101 -0.7174 0.0059 0.0053 0.0000 0.0028 -0.0001 0.0005 0.0251 0.0063 25. (1.95482) LP ( 2) O 17 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0076 0.0001 0.0000 0.0026 -0.0001 0.0148 -0.0002 0.9993 -0.0134 0.0001 0.0012 0.0300 -0.0004 -0.0011 26. (0.00302) RY*( 1) C 1 s( 0.46%)p99.99( 90.10%)d20.65( 9.44%) 0.0000 0.0012 0.0676 0.0012 -0.0188 -0.5402 0.0142 0.7792 -0.0008 -0.0373 -0.1085 0.0064 0.0084 0.2771 -0.0760 27. (0.00298) RY*( 2) C 1 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0001 0.0012 0.0000 -0.0004 -0.0105 0.0007 0.0381 0.0210 0.9458 -0.0066 -0.1890 -0.2596 0.0116 0.0098 28. (0.00110) RY*( 3) C 1 s( 63.09%)p 0.55( 34.74%)d 0.03( 2.17%) 0.0000 -0.0062 0.7942 0.0113 -0.0308 0.5105 -0.0275 0.2915 0.0006 -0.0070 0.1246 -0.0031 -0.0032 0.0076 -0.0781 29. (0.00027) RY*( 4) C 1 s( 34.01%)p 1.86( 63.11%)d 0.08( 2.88%) 0.0000 0.0159 0.5507 0.1912 0.0273 -0.6208 0.0224 -0.4943 -0.0005 0.0121 0.1250 -0.0032 -0.0019 0.0712 -0.0899 30. (0.00003) RY*( 5) C 1 s( 0.92%)p 9.59( 8.83%)d98.00( 90.24%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 3.84%)d25.04( 96.16%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 6.55%)d14.27( 93.45%) 33. (0.00002) RY*( 8) C 1 s( 3.62%)p 0.23( 0.83%)d26.42( 95.55%) 34. (0.00001) RY*( 9) C 1 s( 2.78%)p 0.07( 0.20%)d34.84( 97.02%) 35. (0.00000) RY*(10) C 1 s( 95.09%)p 0.03( 2.48%)d 0.03( 2.43%) 36. (0.00061) RY*( 1) H 2 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0393 0.0128 -0.0326 37. (0.00005) RY*( 2) H 2 s( 0.09%)p99.99( 99.91%) 38. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 39. (0.00000) RY*( 4) H 2 s( 0.22%)p99.99( 99.78%) 40. (0.00061) RY*( 1) H 3 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0391 0.0146 0.0318 41. (0.00005) RY*( 2) H 3 s( 0.09%)p99.99( 99.91%) 42. (0.00005) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 43. (0.00000) RY*( 4) H 3 s( 0.22%)p99.99( 99.78%) 44. (0.00050) RY*( 1) H 4 s( 99.80%)p 0.00( 0.20%) 0.0004 0.9990 0.0377 -0.0246 0.0005 45. (0.00005) RY*( 2) H 4 s( 0.02%)p99.99( 99.98%) 46. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.24%)p99.99( 99.76%) 48. (0.00354) RY*( 1) C 5 s( 1.58%)p58.43( 92.38%)d 3.82( 6.04%) 0.0000 -0.0026 0.1255 -0.0073 0.0156 0.8108 -0.0025 -0.4855 0.0141 0.1737 0.1649 0.1197 -0.0448 0.0362 0.1245 49. (0.00307) RY*( 2) C 5 s( 0.02%)p99.99( 90.99%)d99.99( 8.99%) 0.0000 0.0001 0.0124 -0.0014 -0.0125 -0.5017 -0.0141 -0.6636 0.0110 0.4662 -0.1274 -0.0967 -0.1025 0.0655 0.2226 50. (0.00166) RY*( 3) C 5 s( 51.65%)p 0.89( 45.82%)d 0.05( 2.53%) 0.0000 -0.0070 0.7187 0.0009 -0.0060 -0.1315 0.0287 -0.3032 0.0355 -0.5889 -0.0823 -0.0574 0.1195 -0.0251 -0.0170 51. (0.00030) RY*( 4) C 5 s( 42.79%)p 1.17( 50.10%)d 0.17( 7.11%) 0.0000 0.0150 0.6294 0.1775 0.0046 -0.0102 -0.0186 0.4015 -0.0258 0.5820 0.0904 0.0614 0.1904 -0.0969 0.1162 52. (0.00005) RY*( 5) C 5 s( 1.17%)p 6.50( 7.58%)d78.26( 91.25%) 53. (0.00002) RY*( 6) C 5 s( 14.15%)p 0.12( 1.65%)d 5.95( 84.20%) 54. (0.00001) RY*( 7) C 5 s( 0.06%)p20.55( 1.32%)d99.99( 98.62%) 55. (0.00001) RY*( 8) C 5 s( 2.32%)p 0.86( 1.99%)d41.28( 95.69%) 56. (0.00001) RY*( 9) C 5 s( 1.77%)p 3.47( 6.14%)d51.96( 92.09%) 57. (0.00000) RY*(10) C 5 s( 84.46%)p 0.03( 2.37%)d 0.16( 13.17%) 58. (0.00050) RY*( 1) H 6 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0243 -0.0279 -0.0147 59. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 61. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 62. (0.00091) RY*( 1) H 7 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 0.0722 -0.0678 -0.0584 63. (0.00007) RY*( 2) H 7 s( 1.25%)p78.93( 98.75%) 64. (0.00005) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 65. (0.00001) RY*( 4) H 7 s( 0.11%)p99.99( 99.89%) 66. (0.00050) RY*( 1) H 8 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0018 0.0098 -0.0381 67. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.21%)p99.99( 99.79%) 70. (0.00354) RY*( 1) C 9 s( 1.59%)p58.01( 92.38%)d 3.78( 6.02%) 0.0000 -0.0026 0.1260 -0.0073 0.0156 0.8121 -0.0032 -0.4921 -0.0139 -0.1473 0.1587 -0.1282 0.0571 0.0335 0.1193 71. (0.00306) RY*( 2) C 9 s( 0.02%)p99.99( 90.98%)d99.99( 9.01%) 0.0000 0.0001 0.0127 -0.0015 -0.0125 -0.4995 -0.0147 -0.6875 -0.0102 -0.4325 -0.1222 0.1026 0.1249 0.0600 0.2131 72. (0.00166) RY*( 3) C 9 s( 51.69%)p 0.89( 45.77%)d 0.05( 2.54%) 0.0000 -0.0071 0.7189 0.0009 -0.0060 -0.1321 0.0268 -0.2726 -0.0368 0.6032 -0.0797 0.0619 -0.1217 -0.0188 -0.0065 73. (0.00030) RY*( 4) C 9 s( 42.74%)p 1.17( 50.13%)d 0.17( 7.13%) 0.0000 0.0150 0.6291 0.1773 0.0046 -0.0101 -0.0173 0.3717 0.0267 -0.6017 0.0875 -0.0661 -0.1840 -0.0879 0.1330 74. (0.00005) RY*( 5) C 9 s( 1.16%)p 6.52( 7.60%)d78.33( 91.24%) 75. (0.00002) RY*( 6) C 9 s( 14.11%)p 0.15( 2.16%)d 5.93( 83.73%) 76. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 77. (0.00001) RY*( 8) C 9 s( 3.55%)p 0.44( 1.56%)d26.75( 94.89%) 78. (0.00002) RY*( 9) C 9 s( 0.90%)p 8.03( 7.25%)d99.99( 91.85%) 79. (0.00000) RY*(10) C 9 s( 84.21%)p 0.03( 2.42%)d 0.16( 13.37%) 80. (0.00050) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0020 0.0119 0.0373 81. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.21%)p99.99( 99.79%) 84. (0.00091) RY*( 1) H 11 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 0.0722 -0.0649 0.0617 85. (0.00007) RY*( 2) H 11 s( 1.25%)p78.84( 98.75%) 86. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 87. (0.00001) RY*( 4) H 11 s( 0.11%)p99.99( 99.89%) 88. (0.00050) RY*( 1) H 12 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0244 -0.0270 0.0159 89. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 12 s( 0.01%)p 1.00( 99.99%) 91. (0.00000) RY*( 4) H 12 s( 0.20%)p99.99( 99.80%) 92. (0.00465) RY*( 1) C 13 s( 37.66%)p 1.35( 50.73%)d 0.31( 11.61%) 0.0000 0.0167 0.6113 -0.0509 -0.0087 -0.0679 -0.0513 0.7069 0.0013 -0.0166 0.1857 -0.0049 -0.0074 -0.2854 0.0121 93. (0.00339) RY*( 2) C 13 s( 0.00%)p 1.00( 88.60%)d 0.13( 11.40%) 0.0000 -0.0001 0.0014 0.0003 0.0001 -0.0027 -0.0009 -0.0246 -0.0309 -0.9404 -0.0072 -0.3110 0.1311 -0.0056 -0.0054 94. (0.00288) RY*( 3) C 13 s( 8.39%)p 8.15( 68.33%)d 2.78( 23.28%) 0.0000 -0.0206 0.2843 0.0510 0.0255 -0.6584 -0.0171 -0.4985 0.0007 0.0164 -0.0034 -0.0007 -0.0123 -0.4769 0.0724 95. (0.00201) RY*( 4) C 13 s( 0.00%)p 1.00( 1.47%)d67.21( 98.53%) 0.0000 0.0000 0.0029 0.0000 0.0000 -0.0013 -0.0008 -0.0050 -0.0280 -0.1177 0.0166 0.6685 0.7326 -0.0200 -0.0317 96. (0.00090) RY*( 5) C 13 s( 32.62%)p 0.06( 1.86%)d 2.01( 65.53%) 0.0000 0.0073 0.5648 0.0841 -0.0437 -0.0579 -0.0172 -0.1140 0.0004 0.0028 -0.6021 0.0135 0.0101 0.5358 -0.0732 97. (0.00044) RY*( 6) C 13 s( 8.50%)p 7.53( 64.06%)d 3.23( 27.44%) 0.0000 0.0247 0.2902 -0.0137 -0.0381 0.7279 -0.0180 -0.3300 0.0005 0.0083 -0.1667 0.0032 -0.0046 -0.4616 0.1829 98. (0.00017) RY*( 7) C 13 s( 30.90%)p 0.32( 9.95%)d 1.91( 59.16%) 0.0000 0.0002 0.2986 0.4688 0.0252 0.1559 0.0099 -0.2727 -0.0002 0.0067 0.6374 -0.0156 -0.0108 0.2409 -0.3563 99. (0.00002) RY*( 8) C 13 s( 1.61%)p 0.30( 0.48%)d60.94( 97.91%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 10.00%)d 9.00( 89.99%) 101. (0.00000) RY*(10) C 13 s( 80.13%)p 0.07( 5.27%)d 0.18( 14.60%) 102. (0.00149) RY*( 1) H 14 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 -0.0842 0.0091 -0.1140 103. (0.00007) RY*( 2) H 14 s( 0.01%)p 1.00( 99.99%) 104. (0.00004) RY*( 3) H 14 s( 1.50%)p65.58( 98.50%) 105. (0.00001) RY*( 4) H 14 s( 0.56%)p99.99( 99.44%) 106. (0.00149) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 -0.0845 0.0150 0.1132 107. (0.00007) RY*( 2) H 15 s( 0.01%)p 1.00( 99.99%) 108. (0.00004) RY*( 3) H 15 s( 1.50%)p65.48( 98.50%) 109. (0.00001) RY*( 4) H 15 s( 0.56%)p99.99( 99.44%) 110. (0.00123) RY*( 1) N 16 s( 0.27%)p99.99( 88.83%)d39.76( 10.90%) 0.0000 -0.0006 -0.0133 0.0506 0.0033 0.6207 0.0046 0.7089 -0.0001 -0.0187 -0.1769 0.0045 -0.0033 -0.2596 0.1014 111. (0.00091) RY*( 2) N 16 s( 89.76%)p 0.09( 7.64%)d 0.03( 2.59%) 0.0000 0.0013 0.9474 -0.0083 0.0028 0.2218 -0.0036 -0.1649 0.0001 0.0038 -0.0823 0.0012 -0.0054 0.0333 -0.1342 112. (0.00073) RY*( 3) N 16 s( 0.00%)p 1.00( 6.32%)d14.82( 93.68%) 0.0000 0.0000 0.0008 0.0001 0.0000 -0.0004 0.0000 0.0072 0.0012 0.2513 0.0234 0.9643 0.0795 -0.0018 -0.0055 113. (0.00067) RY*( 4) N 16 s( 0.60%)p 0.45( 0.27%)d99.99( 99.13%) 0.0000 0.0002 0.0748 0.0197 0.0040 0.0500 0.0104 0.0074 -0.0003 -0.0003 -0.1350 0.0047 0.0507 0.5505 0.8170 114. (0.00058) RY*( 5) N 16 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0017 0.0002 -0.0002 0.0003 0.0006 0.0029 0.0197 0.0846 0.0041 -0.1041 0.9895 -0.0303 -0.0399 115. (0.00058) RY*( 6) N 16 s( 3.03%)p 0.90( 2.74%)d31.11( 94.23%) 0.0000 0.0012 0.1737 0.0108 -0.0192 -0.0769 0.0071 0.1450 -0.0004 -0.0055 0.8776 -0.0197 -0.0015 -0.2699 0.3144 116. (0.00035) RY*( 7) N 16 s( 0.22%)p77.64( 16.76%)d99.99( 83.02%) 0.0000 0.0004 0.0107 0.0452 -0.0039 -0.0030 -0.0150 0.4091 0.0004 -0.0015 0.3135 -0.0115 0.0008 0.7303 -0.4456 117. (0.00034) RY*( 8) N 16 s( 0.00%)p 1.00( 92.96%)d 0.08( 7.04%) 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0022 0.0002 0.0230 -0.0012 0.9639 -0.0088 -0.2422 -0.1076 -0.0047 0.0100 118. (0.00027) RY*( 9) N 16 s( 7.10%)p11.68( 82.93%)d 1.40( 9.97%) 0.0000 0.0033 0.2573 0.0692 0.0076 -0.7460 0.0030 0.5219 -0.0001 -0.0168 -0.2721 0.0067 -0.0002 -0.1448 0.0682 119. (0.00001) RY*(10) N 16 s( 99.02%)p 0.01( 0.93%)d 0.00( 0.05%) 120. (0.00235) RY*( 1) O 17 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0005 0.0001 0.0000 -0.0020 -0.0002 -0.0234 -0.0094 -0.9855 -0.0026 -0.1118 -0.1247 0.0030 0.0054 121. (0.00117) RY*( 2) O 17 s( 21.17%)p 3.37( 71.36%)d 0.35( 7.47%) 0.0000 -0.0064 0.4600 -0.0083 -0.0009 -0.5773 0.0079 0.6165 -0.0002 -0.0133 0.1558 -0.0033 -0.0041 -0.2232 0.0233 122. (0.00014) RY*( 3) O 17 s( 24.45%)p 2.88( 70.45%)d 0.21( 5.09%) 0.0000 -0.0096 0.4886 0.0755 0.0221 -0.4571 0.0040 -0.7034 -0.0001 0.0178 -0.1387 0.0032 -0.0015 0.1338 -0.1174 123. (0.00005) RY*( 4) O 17 s( 52.62%)p 0.84( 44.37%)d 0.06( 3.01%) 124. (0.00003) RY*( 5) O 17 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 125. (0.00002) RY*( 6) O 17 s( 1.15%)p 5.89( 6.77%)d80.13( 92.08%) 126. (0.00000) RY*( 7) O 17 s( 0.00%)p 1.00( 2.59%)d37.67( 97.41%) 127. (0.00000) RY*( 8) O 17 s( 98.35%)p 0.00( 0.25%)d 0.01( 1.41%) 128. (0.00000) RY*( 9) O 17 s( 0.84%)p 7.13( 5.95%)d99.99( 93.21%) 129. (0.00001) RY*(10) O 17 s( 1.43%)p 0.74( 1.05%)d68.07( 97.51%) 130. (0.00095) RY*( 1) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 0.0020 0.0226 0.9997 131. (0.00071) RY*( 2) H 18 s( 4.72%)p20.17( 95.28%) 0.0076 0.2172 0.2389 0.9462 -0.0222 132. (0.00050) RY*( 3) H 18 s( 89.66%)p 0.12( 10.34%) 0.0111 0.9468 -0.2870 -0.1449 0.0021 133. (0.00001) RY*( 4) H 18 s( 5.84%)p16.12( 94.16%) 134. (0.00511) BD*( 1) C 1 - H 2 ( 36.56%) 0.6047* C 1 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 0.0406 -0.0228 -0.4658 -0.0078 0.7186 -0.0116 0.0030 -0.0042 0.0169 0.0046 -0.0139 ( 63.44%) -0.7965* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0140 -0.0180 135. (0.00510) BD*( 1) C 1 - H 3 ( 36.57%) 0.6047* C 1 s( 26.36%)p 2.79( 73.59%)d 0.00( 0.05%) 0.0000 -0.5134 -0.0036 0.0004 0.0414 -0.0228 -0.5011 -0.0072 -0.6945 0.0119 0.0033 0.0041 -0.0177 0.0055 -0.0124 ( 63.43%) -0.7964* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0149 0.0173 136. (0.00436) BD*( 1) C 1 - H 4 ( 36.31%) 0.6026* C 1 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0027 0.0004 -0.7058 -0.0071 0.4862 -0.0249 -0.0126 0.0007 0.0194 -0.0005 0.0004 -0.0033 0.0109 ( 63.69%) -0.7981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0209 -0.0095 0.0002 137. (0.01577) BD*( 1) C 1 - N 16 ( 66.12%) 0.8132* C 1 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7036 -0.0274 -0.5413 -0.0253 0.0131 0.0006 0.0335 -0.0008 -0.0006 0.0090 -0.0205 ( 33.88%) -0.5820* N 16 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6845 0.0023 0.5281 -0.0020 -0.0132 0.0000 0.0153 -0.0004 -0.0003 0.0030 -0.0096 138. (0.00450) BD*( 1) C 5 - H 6 ( 36.70%) 0.6058* C 5 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0027 0.0004 -0.7160 0.0117 0.4686 0.0088 -0.0470 0.0218 0.0167 -0.0047 0.0031 -0.0101 0.0109 ( 63.30%) -0.7956* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0177 -0.0144 -0.0025 139. (0.00592) BD*( 1) C 5 - H 7 ( 35.65%) 0.5971* C 5 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6972 -0.0124 0.4912 0.0047 -0.0230 0.0204 -0.0169 0.0035 0.0027 -0.0083 0.0108 ( 64.35%) -0.8022* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0136 -0.0020 140. (0.00471) BD*( 1) C 5 - H 8 ( 36.80%) 0.6066* C 5 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.0061 -0.0002 -0.5018 0.0249 0.6963 0.0107 -0.0002 0.0004 0.0201 0.0086 -0.0075 ( 63.20%) -0.7950* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0001 0.0094 -0.0210 141. (0.01959) BD*( 1) C 5 - N 16 ( 66.64%) 0.8163* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) 0.0003 0.4497 -0.0237 0.0023 -0.0185 0.0008 0.5340 0.0214 0.7132 0.0307 -0.0009 -0.0008 0.0339 -0.0127 0.0186 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 -0.0016 0.0000 0.0158 0.0013 -0.5151 -0.0005 -0.6942 0.0006 -0.0004 -0.0004 0.0143 -0.0047 0.0085 142. (0.00472) BD*( 1) C 9 - H 10 ( 36.80%) 0.6067* C 9 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.0033 -0.0002 -0.5365 0.0244 -0.6700 -0.0120 -0.0002 -0.0003 -0.0203 0.0097 -0.0057 ( 63.20%) -0.7950* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 0.0105 0.0205 143. (0.00591) BD*( 1) C 9 - H 11 ( 35.65%) 0.5971* C 9 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 0.5207 0.0033 -0.0003 -0.6959 0.0124 -0.4935 -0.0037 0.0005 0.0207 0.0171 0.0027 0.0022 0.0080 -0.0110 ( 64.35%) -0.8022* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0135 -0.0027 144. (0.00451) BD*( 1) C 9 - H 12 ( 36.70%) 0.6058* C 9 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0027 0.0004 -0.7173 0.0117 0.4683 0.0077 0.0219 -0.0222 0.0169 0.0038 -0.0026 -0.0100 0.0111 ( 63.30%) -0.7956* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0178 -0.0142 0.0032 145. (0.01957) BD*( 1) C 9 - N 16 ( 66.64%) 0.8163* C 9 s( 20.27%)p 3.93( 79.56%)d 0.01( 0.17%) -0.0003 -0.4496 0.0237 -0.0023 0.0185 -0.0008 -0.4971 -0.0198 0.7394 0.0317 0.0008 -0.0008 0.0327 0.0110 -0.0215 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 -0.0156 -0.0013 0.4794 0.0006 -0.7193 0.0006 0.0004 -0.0004 0.0137 0.0040 -0.0097 146. (0.02679) BD*( 1) C 13 - H 14 ( 37.58%) 0.6131* C 13 s( 28.05%)p 2.56( 71.88%)d 0.00( 0.06%) 0.0001 -0.5294 -0.0156 -0.0001 -0.0041 0.0182 -0.4502 -0.0037 0.7179 -0.0219 -0.0012 0.0046 0.0188 0.0057 -0.0154 ( 62.42%) -0.7900* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0138 -0.0189 147. (0.02673) BD*( 1) C 13 - H 15 ( 37.59%) 0.6131* C 13 s( 28.04%)p 2.56( 71.90%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 -0.0041 0.0182 -0.4853 -0.0026 -0.6947 0.0221 -0.0014 -0.0046 -0.0197 0.0066 -0.0138 ( 62.41%) -0.7900* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0147 0.0182 148. (0.05300) BD*( 1) C 13 - N 16 ( 66.38%) 0.8148* C 13 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 -0.7203 -0.0162 0.5201 0.0089 -0.0129 -0.0002 0.0356 -0.0009 0.0006 -0.0112 0.0200 ( 33.62%) -0.5798* N 16 s( 24.35%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 -0.4935 -0.0003 -0.0003 0.7283 -0.0004 -0.4749 -0.0002 0.0121 0.0000 0.0152 -0.0004 0.0002 -0.0063 0.0094 149. (0.00770) BD*( 1) C 13 - O 17 ( 65.83%) 0.8114* C 13 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0376 -0.5353 -0.0264 0.0134 0.0006 0.0416 -0.0011 -0.0009 0.0071 -0.0238 ( 34.17%) -0.5846* O 17 s( 30.37%)p 2.29( 69.55%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6146 0.0059 0.5635 0.0030 -0.0141 -0.0001 0.0198 -0.0005 -0.0009 -0.0086 -0.0180 150. (0.00407) BD*( 1) O 17 - H 18 ( 23.37%) 0.4834* O 17 s( 21.30%)p 3.69( 78.62%)d 0.00( 0.07%) -0.0002 0.4612 -0.0169 0.0017 -0.7868 -0.0310 0.4074 -0.0148 -0.0075 0.0004 -0.0216 0.0004 -0.0007 -0.0074 -0.0144 ( 76.63%) -0.8754* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0014 0.0437 -0.0188 0.0003 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) C 13 - H 14 146.3 85.6 146.9 91.8 3.5 -- -- -- 14. BD ( 1) C 13 - H 15 36.5 85.8 36.0 91.6 3.5 -- -- -- 15. BD ( 1) C 13 - N 16 89.2 326.3 89.2 324.3 2.0 -- -- -- 16. BD ( 1) C 13 - O 17 89.1 220.2 89.1 217.7 2.5 91.0 42.4 2.2 17. BD ( 1) O 17 - H 18 90.5 150.7 90.5 154.4 3.7 -- -- -- 24. LP ( 1) O 17 -- -- 89.6 272.0 -- -- -- -- 25. LP ( 2) O 17 -- -- 0.9 80.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /145. BD*( 1) C 9 - N 16 2.62 0.78 0.040 2. BD ( 1) C 1 - H 3 /141. BD*( 1) C 5 - N 16 2.62 0.78 0.040 3. BD ( 1) C 1 - H 4 /148. BD*( 1) C 13 - N 16 2.56 0.76 0.040 4. BD ( 1) C 1 - N 16 / 49. RY*( 2) C 5 1.03 1.59 0.036 4. BD ( 1) C 1 - N 16 / 71. RY*( 2) C 9 1.02 1.59 0.036 4. BD ( 1) C 1 - N 16 / 94. RY*( 3) C 13 0.95 1.81 0.037 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 1.01 1.21 0.031 4. BD ( 1) C 1 - N 16 /141. BD*( 1) C 5 - N 16 0.69 0.97 0.023 4. BD ( 1) C 1 - N 16 /143. BD*( 1) C 9 - H 11 1.01 1.21 0.031 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 9 - N 16 0.69 0.97 0.023 4. BD ( 1) C 1 - N 16 /148. BD*( 1) C 13 - N 16 0.53 0.95 0.020 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 13 - O 17 1.65 1.04 0.037 5. BD ( 1) C 5 - H 6 /148. BD*( 1) C 13 - N 16 2.76 0.75 0.041 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.040 7. BD ( 1) C 5 - H 8 /145. BD*( 1) C 9 - N 16 2.60 0.77 0.040 8. BD ( 1) C 5 - N 16 / 27. RY*( 2) C 1 0.97 1.60 0.035 8. BD ( 1) C 5 - N 16 / 71. RY*( 2) C 9 0.87 1.58 0.033 8. BD ( 1) C 5 - N 16 / 93. RY*( 2) C 13 1.05 1.68 0.038 8. BD ( 1) C 5 - N 16 /135. BD*( 1) C 1 - H 3 1.13 1.18 0.033 8. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.97 0.023 8. BD ( 1) C 5 - N 16 /142. BD*( 1) C 9 - H 10 1.05 1.18 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 9 - N 16 0.66 0.97 0.023 8. BD ( 1) C 5 - N 16 /147. BD*( 1) C 13 - H 15 0.91 1.16 0.029 8. BD ( 1) C 5 - N 16 /148. BD*( 1) C 13 - N 16 0.55 0.95 0.021 9. BD ( 1) C 9 - H 10 /141. BD*( 1) C 5 - N 16 2.60 0.77 0.040 10. BD ( 1) C 9 - H 11 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.040 11. BD ( 1) C 9 - H 12 /148. BD*( 1) C 13 - N 16 2.76 0.75 0.041 12. BD ( 1) C 9 - N 16 / 27. RY*( 2) C 1 0.93 1.60 0.035 12. BD ( 1) C 9 - N 16 / 49. RY*( 2) C 5 0.86 1.58 0.033 12. BD ( 1) C 9 - N 16 / 93. RY*( 2) C 13 1.04 1.68 0.037 12. BD ( 1) C 9 - N 16 /134. BD*( 1) C 1 - H 2 1.13 1.18 0.033 12. BD ( 1) C 9 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.97 0.023 12. BD ( 1) C 9 - N 16 /140. BD*( 1) C 5 - H 8 1.05 1.18 0.032 12. BD ( 1) C 9 - N 16 /141. BD*( 1) C 5 - N 16 0.66 0.97 0.023 12. BD ( 1) C 9 - N 16 /146. BD*( 1) C 13 - H 14 0.91 1.16 0.029 12. BD ( 1) C 9 - N 16 /148. BD*( 1) C 13 - N 16 0.55 0.95 0.021 13. BD ( 1) C 13 - H 14 /120. RY*( 1) O 17 0.94 1.58 0.035 13. BD ( 1) C 13 - H 14 /145. BD*( 1) C 9 - N 16 2.78 0.79 0.042 14. BD ( 1) C 13 - H 15 /120. RY*( 1) O 17 0.94 1.58 0.034 14. BD ( 1) C 13 - H 15 /141. BD*( 1) C 5 - N 16 2.78 0.79 0.042 15. BD ( 1) C 13 - N 16 / 26. RY*( 1) C 1 1.34 1.59 0.041 15. BD ( 1) C 13 - N 16 / 48. RY*( 1) C 5 1.23 1.55 0.039 15. BD ( 1) C 13 - N 16 / 70. RY*( 1) C 9 1.23 1.55 0.039 15. BD ( 1) C 13 - N 16 /121. RY*( 2) O 17 0.51 2.03 0.029 15. BD ( 1) C 13 - N 16 /136. BD*( 1) C 1 - H 4 1.08 1.18 0.032 15. BD ( 1) C 13 - N 16 /137. BD*( 1) C 1 - N 16 0.57 0.97 0.021 15. BD ( 1) C 13 - N 16 /138. BD*( 1) C 5 - H 6 1.01 1.19 0.031 15. BD ( 1) C 13 - N 16 /141. BD*( 1) C 5 - N 16 0.62 0.97 0.022 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 9 - H 12 1.01 1.19 0.031 15. BD ( 1) C 13 - N 16 /145. BD*( 1) C 9 - N 16 0.62 0.97 0.022 15. BD ( 1) C 13 - N 16 /150. BD*( 1) O 17 - H 18 1.66 1.20 0.040 16. BD ( 1) C 13 - O 17 /137. BD*( 1) C 1 - N 16 1.34 1.11 0.035 17. BD ( 1) O 17 - H 18 / 94. RY*( 3) C 13 0.96 1.79 0.037 17. BD ( 1) O 17 - H 18 /148. BD*( 1) C 13 - N 16 4.26 0.94 0.057 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.53 10.77 0.068 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.53 10.77 0.068 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.54 10.76 0.068 18. CR ( 1) C 1 /110. RY*( 1) N 16 0.66 11.34 0.078 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.52 10.76 0.067 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.63 10.81 0.073 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.51 10.76 0.066 19. CR ( 1) C 5 /117. RY*( 8) N 16 0.53 11.12 0.069 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.51 10.76 0.066 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.63 10.81 0.073 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.52 10.76 0.067 20. CR ( 1) C 9 /117. RY*( 8) N 16 0.53 11.12 0.069 21. CR ( 1) C 13 /118. RY*( 9) N 16 0.62 11.31 0.075 21. CR ( 1) C 13 /149. BD*( 1) C 13 - O 17 0.59 10.49 0.070 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.74 15.42 0.095 22. CR ( 1) N 16 / 50. RY*( 3) C 5 0.81 15.34 0.100 22. CR ( 1) N 16 / 72. RY*( 3) C 9 0.81 15.34 0.100 22. CR ( 1) N 16 / 92. RY*( 1) C 13 0.58 15.36 0.085 23. CR ( 1) O 17 / 92. RY*( 1) C 13 0.99 20.04 0.126 23. CR ( 1) O 17 / 94. RY*( 3) C 13 0.90 20.05 0.120 23. CR ( 1) O 17 / 97. RY*( 6) C 13 0.59 20.03 0.097 24. LP ( 1) O 17 / 92. RY*( 1) C 13 2.14 1.66 0.054 24. LP ( 1) O 17 / 97. RY*( 6) C 13 0.71 1.66 0.031 24. LP ( 1) O 17 /131. RY*( 2) H 18 1.04 3.00 0.050 24. LP ( 1) O 17 /146. BD*( 1) C 13 - H 14 1.15 1.04 0.031 24. LP ( 1) O 17 /147. BD*( 1) C 13 - H 15 1.28 1.04 0.033 24. LP ( 1) O 17 /148. BD*( 1) C 13 - N 16 3.72 0.82 0.050 25. LP ( 2) O 17 / 95. RY*( 4) C 13 1.42 2.64 0.055 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.73 2.61 0.061 25. LP ( 2) O 17 /146. BD*( 1) C 13 - H 14 7.29 0.75 0.066 25. LP ( 2) O 17 /147. BD*( 1) C 13 - H 15 7.09 0.75 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99101 -0.71054 145(v) 2. BD ( 1) C 1 - H 3 1.99099 -0.71050 141(v) 3. BD ( 1) C 1 - H 4 1.99042 -0.70907 148(v) 4. BD ( 1) C 1 - N 16 1.98421 -0.90681 149(v),49(v),71(v),143(v) 139(v),94(v),145(g),141(g) 148(g) 5. BD ( 1) C 5 - H 6 1.99029 -0.70298 148(v) 6. BD ( 1) C 5 - H 7 1.99082 -0.69884 137(v) 7. BD ( 1) C 5 - H 8 1.99104 -0.70263 145(v) 8. BD ( 1) C 5 - N 16 1.98418 -0.89836 135(v),142(v),93(v),27(v) 147(v),71(v),137(g),145(g) 148(g) 9. BD ( 1) C 9 - H 10 1.99104 -0.70268 141(v) 10. BD ( 1) C 9 - H 11 1.99083 -0.69890 137(v) 11. BD ( 1) C 9 - H 12 1.99029 -0.70302 148(v) 12. BD ( 1) C 9 - N 16 1.98417 -0.89830 134(v),140(v),93(v),27(v) 146(v),49(v),137(g),141(g) 148(g) 13. BD ( 1) C 13 - H 14 1.98966 -0.72292 145(v),120(v) 14. BD ( 1) C 13 - H 15 1.98965 -0.72295 141(v),120(v) 15. BD ( 1) C 13 - N 16 1.98119 -0.90113 150(v),26(v),48(v),70(v) 136(v),138(v),144(v),141(g) 145(g),137(g),121(v) 16. BD ( 1) C 13 - O 17 1.99652 -1.04285 137(v) 17. BD ( 1) O 17 - H 18 1.98020 -0.89216 148(v),94(v) 18. CR ( 1) C 1 1.99946 -10.28963 110(v),44(v),36(v),40(v) 19. CR ( 1) C 5 1.99946 -10.28081 62(v),117(v),58(v),66(v) 20. CR ( 1) C 9 1.99946 -10.28081 84(v),117(v),88(v),80(v) 21. CR ( 1) C 13 1.99938 -10.35788 118(v),149(g) 22. CR ( 1) N 16 1.99949 -14.47247 50(v),72(v),28(v),92(v) 23. CR ( 1) O 17 1.99980 -19.15540 92(v),94(v),97(v) 24. LP ( 1) O 17 1.96290 -0.77614 148(v),92(v),147(v),146(v) 131(v),97(v) 25. LP ( 2) O 17 1.95482 -0.48244 146(v),147(v),130(v),95(v) 26. RY*( 1) C 1 0.00302 0.68865 27. RY*( 2) C 1 0.00298 0.70357 28. RY*( 3) C 1 0.00110 0.94866 29. RY*( 4) C 1 0.00027 0.81943 30. RY*( 5) C 1 0.00003 1.91093 31. RY*( 6) C 1 0.00001 1.83411 32. RY*( 7) C 1 0.00001 2.18366 33. RY*( 8) C 1 0.00002 2.13142 34. RY*( 9) C 1 0.00001 2.14049 35. RY*( 10) C 1 0.00000 3.85967 36. RY*( 1) H 2 0.00061 0.47654 37. RY*( 2) H 2 0.00005 2.17093 38. RY*( 3) H 2 0.00005 2.16913 39. RY*( 4) H 2 0.00000 2.76629 40. RY*( 1) H 3 0.00061 0.47671 41. RY*( 2) H 3 0.00005 2.17074 42. RY*( 3) H 3 0.00005 2.16917 43. RY*( 4) H 3 0.00000 2.76616 44. RY*( 1) H 4 0.00050 0.47090 45. RY*( 2) H 4 0.00005 2.16952 46. RY*( 3) H 4 0.00006 2.17368 47. RY*( 4) H 4 0.00000 2.77665 48. RY*( 1) C 5 0.00354 0.64785 49. RY*( 2) C 5 0.00307 0.68376 50. RY*( 3) C 5 0.00166 0.87035 51. RY*( 4) C 5 0.00030 0.94634 52. RY*( 5) C 5 0.00005 2.02580 53. RY*( 6) C 5 0.00002 2.35370 54. RY*( 7) C 5 0.00001 1.98817 55. RY*( 8) C 5 0.00001 1.95139 56. RY*( 9) C 5 0.00001 2.15582 57. RY*( 10) C 5 0.00000 3.66781 58. RY*( 1) H 6 0.00050 0.47905 59. RY*( 2) H 6 0.00005 2.18086 60. RY*( 3) H 6 0.00005 2.16234 61. RY*( 4) H 6 0.00000 2.78454 62. RY*( 1) H 7 0.00091 0.52736 63. RY*( 2) H 7 0.00007 2.20941 64. RY*( 3) H 7 0.00005 2.18699 65. RY*( 4) H 7 0.00001 2.74653 66. RY*( 1) H 8 0.00050 0.48102 67. RY*( 2) H 8 0.00006 2.17941 68. RY*( 3) H 8 0.00005 2.16550 69. RY*( 4) H 8 0.00000 2.78203 70. RY*( 1) C 9 0.00354 0.64770 71. RY*( 2) C 9 0.00306 0.68405 72. RY*( 3) C 9 0.00166 0.87133 73. RY*( 4) C 9 0.00030 0.94600 74. RY*( 5) C 9 0.00005 2.02625 75. RY*( 6) C 9 0.00002 2.34893 76. RY*( 7) C 9 0.00001 2.08971 77. RY*( 8) C 9 0.00001 2.04073 78. RY*( 9) C 9 0.00002 1.97401 79. RY*( 10) C 9 0.00000 3.66295 80. RY*( 1) H 10 0.00050 0.48116 81. RY*( 2) H 10 0.00006 2.17933 82. RY*( 3) H 10 0.00005 2.16559 83. RY*( 4) H 10 0.00000 2.78185 84. RY*( 1) H 11 0.00091 0.52719 85. RY*( 2) H 11 0.00007 2.20935 86. RY*( 3) H 11 0.00005 2.18684 87. RY*( 4) H 11 0.00001 2.74659 88. RY*( 1) H 12 0.00050 0.47912 89. RY*( 2) H 12 0.00005 2.18118 90. RY*( 3) H 12 0.00005 2.16220 91. RY*( 4) H 12 0.00000 2.78439 92. RY*( 1) C 13 0.00465 0.88760 93. RY*( 2) C 13 0.00339 0.78114 94. RY*( 3) C 13 0.00288 0.89894 95. RY*( 4) C 13 0.00201 2.15933 96. RY*( 5) C 13 0.00090 1.76895 97. RY*( 6) C 13 0.00044 0.87913 98. RY*( 7) C 13 0.00017 2.30081 99. RY*( 8) C 13 0.00002 1.99056 100. RY*( 9) C 13 0.00001 1.85432 101. RY*( 10) C 13 0.00000 3.52971 102. RY*( 1) H 14 0.00149 0.48432 103. RY*( 2) H 14 0.00007 2.16121 104. RY*( 3) H 14 0.00004 2.21266 105. RY*( 4) H 14 0.00001 2.79654 106. RY*( 1) H 15 0.00149 0.48448 107. RY*( 2) H 15 0.00007 2.16102 108. RY*( 3) H 15 0.00004 2.21279 109. RY*( 4) H 15 0.00001 2.79634 110. RY*( 1) N 16 0.00123 1.05244 111. RY*( 2) N 16 0.00091 1.49975 112. RY*( 3) N 16 0.00073 1.67565 113. RY*( 4) N 16 0.00067 1.81708 114. RY*( 5) N 16 0.00058 2.15289 115. RY*( 6) N 16 0.00058 2.12366 116. RY*( 7) N 16 0.00035 1.75001 117. RY*( 8) N 16 0.00034 0.84248 118. RY*( 9) N 16 0.00027 0.94928 119. RY*( 10) N 16 0.00001 3.85687 120. RY*( 1) O 17 0.00235 0.86032 121. RY*( 2) O 17 0.00117 1.12471 122. RY*( 3) O 17 0.00014 1.25990 123. RY*( 4) O 17 0.00005 1.23515 124. RY*( 5) O 17 0.00003 1.77828 125. RY*( 6) O 17 0.00002 1.96089 126. RY*( 7) O 17 0.00000 1.88795 127. RY*( 8) O 17 0.00000 3.49487 128. RY*( 9) O 17 0.00000 2.52715 129. RY*( 10) O 17 0.00001 2.01854 130. RY*( 1) H 18 0.00095 2.12772 131. RY*( 2) H 18 0.00071 2.22315 132. RY*( 3) H 18 0.00050 0.68924 133. RY*( 4) H 18 0.00001 2.64990 134. BD*( 1) C 1 - H 2 0.00511 0.27759 135. BD*( 1) C 1 - H 3 0.00510 0.27744 136. BD*( 1) C 1 - H 4 0.00436 0.28118 137. BD*( 1) C 1 - N 16 0.01577 0.06831 138. BD*( 1) C 5 - H 6 0.00450 0.28532 139. BD*( 1) C 5 - H 7 0.00592 0.30196 140. BD*( 1) C 5 - H 8 0.00471 0.28283 141. BD*( 1) C 5 - N 16 0.01959 0.06693 142. BD*( 1) C 9 - H 10 0.00472 0.28274 143. BD*( 1) C 9 - H 11 0.00591 0.30200 144. BD*( 1) C 9 - H 12 0.00451 0.28533 145. BD*( 1) C 9 - N 16 0.01957 0.06692 146. BD*( 1) C 13 - H 14 0.02679 0.26517 147. BD*( 1) C 13 - H 15 0.02673 0.26505 148. BD*( 1) C 13 - N 16 0.05300 0.04670 149. BD*( 1) C 13 - O 17 0.00770 0.13409 150. BD*( 1) O 17 - H 18 0.00407 0.29641 ------------------------------- Total Lewis 49.72126 ( 99.4425%) Valence non-Lewis 0.21806 ( 0.4361%) Rydberg non-Lewis 0.06068 ( 0.1214%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\28- Feb-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Ammo nium EDG MO Analysis\\1,1\C,0,-0.14587801,1.3389611,1.20895609\H,0,0.9 4455707,1.3318981,1.20059409\H,0,-0.51657304,2.36451718,1.19958409\H,0 ,-0.51202104,0.82171106,2.09557616\C,0,-0.14994301,-0.80712906,-0.0130 04\H,0,-0.54045104,-1.3108451,0.87100807\H,0,-0.49495604,-1.2961361,-0 .92126807\H,0,0.94005807,-0.79091006,0.015844\C,0,-2.16728716,0.619904 05,-0.012833\H,0,-2.51450619,1.65334512,0.012925\H,0,-2.51336719,0.128 89201,-0.91956207\H,0,-2.51164819,0.08678301,0.87308407\C,0,-0.1428030 1,1.3430381,-1.24684109\H,0,0.95262207,1.3369311,-1.17793809\H,0,-0.51 448704,2.37346618,-1.17753109\N,0,-0.65502605,0.61830505,-0.011688\O,0 ,-0.63775705,0.64313605,-2.33678818\H,0,-0.34996903,1.05579708,-3.1631 6624\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3932019\RMSD=3.362e-0 9\Dipole=0.2986668,0.4258172,0.3395782\Quadrupole=-1.6630226,-1.35807, 3.0210926,0.4173531,-1.45062,-2.0758541\PG=C01 [X(C4H12N1O1)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 13.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 19:17:18 2013.