Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2412\Desktop\3rdyearlab\projectpart2\LY_NCH33CH2CN_p op_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ult rafine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------------------- N(CH3)3(CH2CN)+ population -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.00675 -0.45761 0. H 1.32678 -1.00851 0.88877 H 1.32678 -1.00851 -0.88877 C -1.02156 -1.84471 0. H -0.65801 -2.3505 0.89495 H -2.11112 -1.82656 0. H -0.65801 -2.3505 -0.89495 C -1.02156 0.29384 -1.23745 H -2.11108 0.28906 -1.21618 H -0.64884 1.31778 -1.2335 H -0.66166 -0.23606 -2.11993 C -1.02156 0.29384 1.23745 H -0.64884 1.31778 1.2335 H -2.11108 0.28906 1.21618 H -0.66166 -0.23606 2.11993 N -0.51914 -0.41905 0. C 1.58117 0.88453 0. N 2.01589 1.95957 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006755 -0.457606 0.000000 2 1 0 1.326779 -1.008509 0.888767 3 1 0 1.326779 -1.008509 -0.888767 4 6 0 -1.021562 -1.844711 0.000000 5 1 0 -0.658015 -2.350501 0.894948 6 1 0 -2.111118 -1.826558 0.000000 7 1 0 -0.658015 -2.350501 -0.894948 8 6 0 -1.021562 0.293839 -1.237446 9 1 0 -2.111076 0.289063 -1.216182 10 1 0 -0.648843 1.317777 -1.233499 11 1 0 -0.661657 -0.236056 -2.119932 12 6 0 -1.021562 0.293839 1.237446 13 1 0 -0.648843 1.317777 1.233499 14 1 0 -2.111076 0.289063 1.216182 15 1 0 -0.661657 -0.236056 2.119932 16 7 0 -0.519137 -0.419054 0.000000 17 6 0 1.581170 0.884534 0.000000 18 7 0 2.015895 1.959574 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093535 0.000000 3 H 1.093535 1.777535 0.000000 4 C 2.457261 2.646478 2.646478 0.000000 5 H 2.674965 2.395910 2.986970 1.090377 0.000000 6 H 3.405166 3.643933 3.643933 1.089707 1.785205 7 H 2.674965 2.986970 2.395910 1.090377 1.789896 8 C 2.491989 3.425142 2.707839 2.470762 3.416401 9 H 3.428918 4.234779 3.689139 2.686844 3.679070 10 H 2.722959 3.717352 3.071405 3.414933 4.241064 11 H 2.706805 3.688202 2.462992 2.685407 3.682443 12 C 2.491989 2.707839 3.425142 2.470762 2.691097 13 H 2.722959 3.071405 3.717352 3.414933 3.683878 14 H 3.428918 3.689139 4.234779 2.686844 3.030161 15 H 2.706805 2.462992 3.688202 2.685407 2.443660 16 N 1.526379 2.131847 2.131847 1.511598 2.133238 17 C 1.459895 2.106712 2.106712 3.771338 4.034889 18 N 2.619374 3.174004 3.174004 4.868134 5.150482 6 7 8 9 10 6 H 0.000000 7 H 1.785205 0.000000 8 C 2.685979 2.691097 0.000000 9 H 2.440277 3.030161 1.089732 0.000000 10 H 3.680571 3.683878 1.089672 1.787925 0.000000 11 H 3.020719 2.443660 1.090459 1.786989 1.788945 12 C 2.685979 3.416401 2.474891 2.684652 2.700544 13 H 3.680571 4.241064 2.700544 3.032708 2.466998 14 H 2.440277 3.679070 2.684652 2.432365 3.032708 15 H 3.020719 3.682443 3.417938 3.675081 3.695951 16 N 2.124964 2.133238 1.513908 2.124806 2.134226 17 C 4.580721 4.034889 2.941837 3.932730 2.584990 18 N 5.600627 5.150482 3.678599 4.615365 3.005703 11 12 13 14 15 11 H 0.000000 12 C 3.417938 0.000000 13 H 3.695951 1.089672 0.000000 14 H 3.675081 1.089732 1.787925 0.000000 15 H 4.239863 1.090459 1.788945 1.786989 0.000000 16 N 2.132583 1.513908 2.134226 2.124806 2.132583 17 C 3.283307 2.941837 2.584990 3.932730 3.283307 18 N 4.060072 3.678599 3.005703 4.615365 4.060072 16 17 18 16 N 0.000000 17 C 2.471969 0.000000 18 N 3.476241 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006755 0.457606 0.000000 2 1 0 -1.326779 1.008509 0.888767 3 1 0 -1.326779 1.008509 -0.888767 4 6 0 1.021562 1.844711 0.000000 5 1 0 0.658015 2.350500 0.894948 6 1 0 2.111118 1.826558 0.000000 7 1 0 0.658015 2.350500 -0.894948 8 6 0 1.021562 -0.293839 -1.237446 9 1 0 2.111076 -0.289063 -1.216182 10 1 0 0.648843 -1.317777 -1.233499 11 1 0 0.661657 0.236056 -2.119932 12 6 0 1.021562 -0.293839 1.237446 13 1 0 0.648843 -1.317777 1.233499 14 1 0 2.111076 -0.289063 1.216182 15 1 0 0.661657 0.236056 2.119932 16 7 0 0.519137 0.419054 0.000000 17 6 0 -1.581170 -0.884534 0.000000 18 7 0 -2.015895 -1.959574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766079 1.7564294 1.7397078 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9062065608 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (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') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393762167 A.U. after 15 cycles NFock= 15 Conv=0.51D-09 -V/T= 2.0099 ********************************************************************** 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') (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') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00412 0.01291 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54754 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60939 0.61920 0.63651 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55028 1.60005 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66702 1.68697 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86803 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90877 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10271 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43290 2.43651 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47903 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67042 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73172 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54454 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 1 1 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 2 2S -0.00010 -0.00007 0.05044 -0.00012 0.00000 3 2PX 0.00025 -0.00009 0.00058 -0.00008 0.00000 4 2PY 0.00000 -0.00024 -0.00054 -0.00011 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00020 6 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00000 7 3PX 0.00001 0.00010 -0.00027 0.00164 0.00000 8 3PY -0.00022 0.00030 0.00400 0.00298 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00192 10 4XX 0.00027 0.00014 -0.00876 0.00003 0.00000 11 4YY 0.00001 0.00047 -0.00861 -0.00009 0.00000 12 4ZZ -0.00001 0.00006 -0.00849 -0.00006 0.00000 13 4XY 0.00000 0.00020 -0.00004 0.00005 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 16 2 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00019 17 2S -0.00003 0.00008 0.00255 -0.00040 0.00084 18 3PX -0.00006 0.00000 0.00000 -0.00007 0.00003 19 3PY 0.00001 0.00000 -0.00001 -0.00011 -0.00006 20 3PZ 0.00001 0.00000 0.00019 0.00003 0.00002 21 3 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00019 22 2S -0.00003 0.00008 0.00255 -0.00040 -0.00084 23 3PX -0.00006 0.00000 0.00000 -0.00007 -0.00003 24 3PY 0.00001 0.00000 -0.00001 -0.00011 0.00006 25 3PZ -0.00001 0.00000 -0.00019 -0.00003 0.00002 26 4 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00000 27 2S -0.00004 -0.00001 -0.00014 0.04999 0.00000 28 2PX -0.00009 0.00000 0.00007 -0.00036 0.00000 29 2PY -0.00026 0.00000 0.00003 -0.00085 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 31 3S -0.00008 -0.00002 0.00035 -0.01613 0.00000 32 3PX -0.00003 -0.00001 -0.00039 0.00085 0.00000 33 3PY 0.00003 0.00001 0.00034 0.00136 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 35 4XX 0.00004 0.00001 0.00007 -0.00880 0.00000 36 4YY 0.00025 0.00000 -0.00008 -0.00893 0.00000 37 4ZZ 0.00001 0.00000 -0.00006 -0.00877 0.00000 38 4XY 0.00010 0.00000 0.00001 -0.00008 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 41 5 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00014 42 2S -0.00004 0.00000 -0.00039 0.00250 0.00071 43 3PX 0.00001 0.00000 0.00004 -0.00010 0.00003 44 3PY 0.00005 0.00000 0.00001 0.00002 -0.00004 45 3PZ 0.00001 0.00000 0.00002 0.00016 0.00003 46 6 H 1S -0.00002 0.00000 0.00003 -0.00006 0.00000 47 2S -0.00003 0.00001 0.00016 0.00227 0.00000 48 3PX 0.00003 0.00000 0.00001 0.00017 0.00000 49 3PY 0.00005 0.00000 -0.00003 -0.00008 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 51 7 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00014 52 2S -0.00004 0.00000 -0.00039 0.00250 -0.00071 53 3PX 0.00001 0.00000 0.00004 -0.00010 -0.00003 54 3PY 0.00005 0.00000 0.00001 0.00002 0.00004 55 3PZ -0.00001 0.00000 -0.00002 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4YZ 0.00957 16 2 H 1S 0.51998 17 2S 0.24857 18 3PX 0.00215 19 3PY 0.00359 20 3PZ 0.00619 21 3 H 1S 0.51998 22 2S 0.24857 23 3PX 0.00215 24 3PY 0.00359 25 3PZ 0.00619 26 4 C 1S 1.99212 27 2S 0.69527 28 2PX 0.74532 29 2PY 0.57798 30 2PZ 0.76731 31 3S 0.60999 32 3PX 0.32467 33 3PY 0.13225 34 3PZ 0.35013 35 4XX -0.00678 36 4YY -0.00381 37 4ZZ -0.00847 38 4XY 0.00648 39 4XZ 0.00366 40 4YZ 0.00823 41 5 H 1S 0.52538 42 2S 0.27736 43 3PX 0.00265 44 3PY 0.00323 45 3PZ 0.00605 46 6 H 1S 0.52431 47 2S 0.27392 48 3PX 0.00822 49 3PY 0.00143 50 3PZ 0.00228 51 7 H 1S 0.52538 52 2S 0.27736 53 3PX 0.00265 54 3PY 0.00323 55 3PZ 0.00605 56 8 C 1S 1.99208 57 2S 0.69456 58 2PX 0.74346 59 2PY 0.72637 60 2PZ 0.62061 61 3S 0.61497 62 3PX 0.32718 63 3PY 0.30646 64 3PZ 0.18362 65 4XX -0.00679 66 4YY -0.00825 67 4ZZ -0.00597 68 4XY 0.00441 69 4XZ 0.00564 70 4YZ 0.00988 71 9 H 1S 0.52489 72 2S 0.27569 73 3PX 0.00817 74 3PY 0.00209 75 3PZ 0.00164 76 10 H 1S 0.52215 77 2S 0.26126 78 3PX 0.00280 79 3PY 0.00767 80 3PZ 0.00165 81 11 H 1S 0.52549 82 2S 0.27896 83 3PX 0.00261 84 3PY 0.00307 85 3PZ 0.00620 86 12 C 1S 1.99208 87 2S 0.69456 88 2PX 0.74346 89 2PY 0.72637 90 2PZ 0.62061 91 3S 0.61497 92 3PX 0.32718 93 3PY 0.30646 94 3PZ 0.18362 95 4XX -0.00679 96 4YY -0.00825 97 4ZZ -0.00597 98 4XY 0.00441 99 4XZ 0.00564 100 4YZ 0.00988 101 13 H 1S 0.52215 102 2S 0.26126 103 3PX 0.00280 104 3PY 0.00767 105 3PZ 0.00165 106 14 H 1S 0.52489 107 2S 0.27569 108 3PX 0.00817 109 3PY 0.00209 110 3PZ 0.00164 111 15 H 1S 0.52549 112 2S 0.27896 113 3PX 0.00261 114 3PY 0.00307 115 3PZ 0.00620 116 16 N 1S 1.99180 117 2S 0.78079 118 2PX 0.80193 119 2PY 0.82973 120 2PZ 0.83212 121 3S 0.89661 122 3PX 0.41114 123 3PY 0.42195 124 3PZ 0.42412 125 4XX -0.00130 126 4YY -0.00296 127 4ZZ -0.00294 128 4XY 0.00836 129 4XZ 0.00894 130 4YZ 0.01089 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.65004 134 2PY 0.77378 135 2PZ 0.60709 136 3S 0.33044 137 3PX 0.29411 138 3PY -0.05397 139 3PZ 0.33938 140 4XX -0.01872 141 4YY 0.01015 142 4ZZ -0.02719 143 4XY 0.01063 144 4XZ 0.00158 145 4YZ 0.01254 146 18 N 1S 1.99293 147 2S 0.85930 148 2PX 0.66608 149 2PY 0.90422 150 2PZ 0.65764 151 3S 1.18707 152 3PX 0.36381 153 3PY 0.40766 154 3PZ 0.37854 155 4XX -0.01785 156 4YY -0.01119 157 4ZZ -0.02106 158 4XY 0.01279 159 4XZ 0.00221 160 4YZ 0.01233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056417 0.386242 0.386242 -0.045879 -0.003098 0.003615 2 H 0.386242 0.471656 -0.020932 -0.002246 0.003454 -0.000018 3 H 0.386242 -0.020932 0.471656 -0.002246 -0.000470 -0.000018 4 C -0.045879 -0.002246 -0.002246 4.926289 0.389360 0.391930 5 H -0.003098 0.003454 -0.000470 0.389360 0.495962 -0.022245 6 H 0.003615 -0.000018 -0.000018 0.391930 -0.022245 0.488266 7 H -0.003098 -0.000470 0.003454 0.389360 -0.023095 -0.022245 8 C -0.042357 0.003578 -0.002918 -0.043511 0.003738 -0.003010 9 H 0.003877 -0.000144 -0.000047 -0.002941 0.000032 0.002966 10 H -0.006127 0.000103 -0.000257 0.003515 -0.000174 -0.000007 11 H -0.001305 0.000016 0.003120 -0.002728 0.000011 -0.000379 12 C -0.042357 -0.002918 0.003578 -0.043511 -0.002932 -0.003010 13 H -0.006127 -0.000257 0.000103 0.003515 0.000025 -0.000007 14 H 0.003877 -0.000047 -0.000144 -0.002941 -0.000404 0.002966 15 H -0.001305 0.003120 0.000016 -0.002728 0.003107 -0.000379 16 N 0.221242 -0.031020 -0.031020 0.234961 -0.028731 -0.028043 17 C 0.258836 -0.029257 -0.029257 0.004182 0.000126 -0.000216 18 N -0.080163 -0.000374 -0.000374 -0.000043 0.000001 0.000000 7 8 9 10 11 12 1 C -0.003098 -0.042357 0.003877 -0.006127 -0.001305 -0.042357 2 H -0.000470 0.003578 -0.000144 0.000103 0.000016 -0.002918 3 H 0.003454 -0.002918 -0.000047 -0.000257 0.003120 0.003578 4 C 0.389360 -0.043511 -0.002941 0.003515 -0.002728 -0.043511 5 H -0.023095 0.003738 0.000032 -0.000174 0.000011 -0.002932 6 H -0.022245 -0.003010 0.002966 -0.000007 -0.000379 -0.003010 7 H 0.495962 -0.002932 -0.000404 0.000025 0.003107 0.003738 8 C -0.002932 4.953246 0.389953 0.387881 0.388589 -0.044240 9 H -0.000404 0.389953 0.490769 -0.020524 -0.022773 -0.003285 10 H 0.000025 0.387881 -0.020524 0.469174 -0.021643 -0.002683 11 H 0.003107 0.388589 -0.022773 -0.021643 0.497752 0.003663 12 C 0.003738 -0.044240 -0.003285 -0.002683 0.003663 4.953246 13 H -0.000174 -0.002683 -0.000363 0.002660 0.000029 0.387881 14 H 0.000032 -0.003285 0.003274 -0.000363 0.000030 0.389953 15 H 0.000011 0.003663 0.000030 0.000029 -0.000188 0.388589 16 N -0.028731 0.229814 -0.028144 -0.027986 -0.029743 0.229814 17 C 0.000126 -0.005727 0.000176 0.009687 -0.001203 -0.005727 18 N 0.000001 -0.001584 0.000025 0.002228 -0.000019 -0.001584 13 14 15 16 17 18 1 C -0.006127 0.003877 -0.001305 0.221242 0.258836 -0.080163 2 H -0.000257 -0.000047 0.003120 -0.031020 -0.029257 -0.000374 3 H 0.000103 -0.000144 0.000016 -0.031020 -0.029257 -0.000374 4 C 0.003515 -0.002941 -0.002728 0.234961 0.004182 -0.000043 5 H 0.000025 -0.000404 0.003107 -0.028731 0.000126 0.000001 6 H -0.000007 0.002966 -0.000379 -0.028043 -0.000216 0.000000 7 H -0.000174 0.000032 0.000011 -0.028731 0.000126 0.000001 8 C -0.002683 -0.003285 0.003663 0.229814 -0.005727 -0.001584 9 H -0.000363 0.003274 0.000030 -0.028144 0.000176 0.000025 10 H 0.002660 -0.000363 0.000029 -0.027986 0.009687 0.002228 11 H 0.000029 0.000030 -0.000188 -0.029743 -0.001203 -0.000019 12 C 0.387881 0.389953 0.388589 0.229814 -0.005727 -0.001584 13 H 0.469174 -0.020524 -0.021643 -0.027986 0.009687 0.002228 14 H -0.020524 0.490769 -0.022773 -0.028144 0.000176 0.000025 15 H -0.021643 -0.022773 0.497752 -0.029743 -0.001203 -0.000019 16 N -0.027986 -0.028144 -0.029743 6.853268 -0.037541 -0.001096 17 C 0.009687 0.000176 -0.001203 -0.037541 4.680695 0.792315 18 N 0.002228 0.000025 -0.000019 -0.001096 0.792315 6.682911 Mulliken charges: 1 1 C -0.088532 2 H 0.219514 3 H 0.219514 4 C -0.194339 5 H 0.185332 6 H 0.189832 7 H 0.185332 8 C -0.208215 9 H 0.187523 10 H 0.204461 11 H 0.183665 12 C -0.208215 13 H 0.204461 14 H 0.187523 15 H 0.183665 16 N -0.411170 17 C 0.354126 18 N -0.394478 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350496 4 C 0.366156 8 C 0.367435 12 C 0.367435 16 N -0.411170 17 C 0.354126 18 N -0.394478 Electronic spatial extent (au): = 802.1987 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6587 Y= 4.4542 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0208 YY= -38.5522 ZZ= -34.6166 XY= -3.8615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3757 YY= -2.1557 ZZ= 1.7800 XY= -3.8615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8632 YYY= 24.6298 ZZZ= 0.0000 XYY= 15.9684 XXY= 14.3825 XXZ= 0.0000 XZZ= 5.0182 YZZ= 2.9728 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0158 YYYY= -380.1927 ZZZZ= -178.0712 XXXY= -120.5857 XXXZ= 0.0000 YYYX= -119.2824 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1854 XXZZ= -101.4394 YYZZ= -89.2345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -38.9175 N-N= 3.159062065608D+02 E-N=-1.330071379360D+03 KE= 3.033943228276D+02 Symmetry A' KE= 2.542687265096D+02 Symmetry A" KE= 4.912559631796D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668346 21.960815 2 O -14.515150 21.963301 3 O -10.471394 15.887315 4 O -10.429868 15.884224 5 O -10.424562 15.884853 6 O -10.424552 15.882890 7 O -10.403071 15.874281 8 O -1.214693 1.767794 9 O -1.078758 2.253435 10 O -0.972393 1.571614 11 O -0.940049 1.425663 12 O -0.937387 1.421667 13 O -0.835330 1.536410 14 O -0.744014 1.384177 15 O -0.723674 1.201486 16 O -0.717814 1.173986 17 O -0.669174 1.321401 18 O -0.652238 1.056793 19 O -0.617217 1.176985 20 O -0.608551 1.205917 21 O -0.600361 1.270114 22 O -0.593333 1.182123 23 O -0.591764 1.246119 24 O -0.591127 1.178268 25 O -0.525543 2.046962 26 O -0.508919 1.479378 27 O -0.500473 1.459192 28 V -0.181826 1.690779 29 V -0.141175 1.515206 30 V -0.123808 1.241573 31 V -0.082984 1.576922 32 V -0.078082 1.435670 33 V -0.071074 1.592588 34 V -0.061153 1.451598 35 V -0.041490 1.283482 36 V -0.036921 1.206022 37 V -0.035577 1.382400 38 V -0.020973 0.989755 39 V -0.020229 1.150739 40 V -0.016720 1.457070 41 V 0.004116 1.340217 42 V 0.012913 1.885269 43 V 0.023803 1.118495 44 V 0.033565 1.132124 45 V 0.038972 1.695152 46 V 0.171897 1.422218 47 V 0.278943 1.736710 48 V 0.279578 1.763261 49 V 0.288434 1.831292 50 V 0.293893 1.791352 51 V 0.349915 2.150548 52 V 0.360615 2.219562 53 V 0.393668 2.048299 54 V 0.418940 1.876418 55 V 0.442651 1.889617 56 V 0.471404 2.234109 57 V 0.490419 2.239981 58 V 0.519990 1.883237 59 V 0.526422 2.607562 60 V 0.547535 2.502439 61 V 0.578549 2.330547 62 V 0.588184 2.403337 63 V 0.609392 2.541821 64 V 0.619205 2.195013 65 V 0.636506 2.376515 66 V 0.642046 2.202818 67 V 0.668953 2.491298 68 V 0.681953 2.117030 69 V 0.682473 2.232096 70 V 0.695450 2.260501 71 V 0.714817 2.541007 72 V 0.726551 2.381182 73 V 0.732813 2.464260 74 V 0.745162 2.345352 75 V 0.776218 2.508599 76 V 0.778257 2.644777 77 V 0.801490 2.417130 78 V 0.818593 3.491353 79 V 0.823870 2.292967 80 V 0.997686 2.417536 81 V 1.027475 2.361952 82 V 1.097952 2.726163 83 V 1.246527 2.456831 84 V 1.252797 2.639683 85 V 1.260998 2.518085 86 V 1.263143 2.563658 87 V 1.290625 2.562851 88 V 1.306910 2.577452 89 V 1.344893 2.648051 90 V 1.371042 2.654107 91 V 1.451709 2.820349 92 V 1.523599 2.940760 93 V 1.550278 3.162092 94 V 1.600049 3.231454 95 V 1.609365 3.164518 96 V 1.613809 3.154853 97 V 1.633692 2.951244 98 V 1.657539 3.336576 99 V 1.667020 3.288886 100 V 1.686965 3.372940 101 V 1.689593 3.090534 102 V 1.764036 3.075194 103 V 1.771874 3.178106 104 V 1.815522 2.887069 105 V 1.820054 3.056596 106 V 1.826511 2.875392 107 V 1.838250 3.141128 108 V 1.860200 3.205428 109 V 1.868031 3.299436 110 V 1.890762 3.234055 111 V 1.890903 3.400572 112 V 1.905168 3.356573 113 V 1.908774 3.390581 114 V 1.920284 3.184960 115 V 1.946581 3.321938 116 V 1.971678 3.582567 117 V 2.075322 3.269928 118 V 2.102708 3.508264 119 V 2.112410 3.502426 120 V 2.168305 3.522482 121 V 2.204126 3.374110 122 V 2.213506 3.366029 123 V 2.314509 3.574155 124 V 2.387704 3.698792 125 V 2.407947 3.723026 126 V 2.432903 3.733724 127 V 2.436513 3.608457 128 V 2.455347 3.595546 129 V 2.465562 3.665232 130 V 2.479034 3.830055 131 V 2.494335 3.929279 132 V 2.533539 3.915124 133 V 2.616149 4.493558 134 V 2.655559 3.792793 135 V 2.670425 3.904560 136 V 2.674516 3.899418 137 V 2.711584 4.080483 138 V 2.712350 4.107263 139 V 2.731725 4.215246 140 V 2.768340 4.285479 141 V 2.800233 4.289724 142 V 2.944046 5.217761 143 V 2.998145 5.257738 144 V 3.031272 4.966988 145 V 3.033512 4.946361 146 V 3.150050 5.538975 147 V 3.194214 5.054459 148 V 3.202233 5.058144 149 V 3.219735 5.088174 150 V 3.223454 5.112076 151 V 3.232701 5.216240 152 V 3.298949 5.172236 153 V 3.310945 5.146325 154 V 3.904784 10.327498 155 V 3.973229 10.477864 156 V 4.097305 10.384603 157 V 4.306935 10.109487 158 V 4.322870 10.125466 159 V 4.335520 10.131169 160 V 4.544543 10.579275 Total kinetic energy from orbitals= 3.033943228276D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)3(CH2CN)+ population Storage needed: 77950 in NPA, 103219 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.34206 2 C 1 S Val( 2S) 1.05527 -0.47725 3 C 1 S Ryd( 3S) 0.00201 1.23119 4 C 1 S Ryd( 4S) 0.00004 4.18104 5 C 1 px Val( 2p) 0.81123 -0.30263 6 C 1 px Ryd( 3p) 0.00259 0.45069 7 C 1 py Val( 2p) 1.15685 -0.33122 8 C 1 py Ryd( 3p) 0.00257 0.47420 9 C 1 pz Val( 2p) 1.31920 -0.34818 10 C 1 pz Ryd( 3p) 0.00431 0.69614 11 C 1 dxy Ryd( 3d) 0.00070 1.98642 12 C 1 dxz Ryd( 3d) 0.00054 1.92621 13 C 1 dyz Ryd( 3d) 0.00083 2.18872 14 C 1 dx2y2 Ryd( 3d) 0.00135 2.04540 15 C 1 dz2 Ryd( 3d) 0.00095 2.10097 16 H 2 S Val( 1S) 0.68974 -0.10785 17 H 2 S Ryd( 2S) 0.00091 0.44778 18 H 2 px Ryd( 2p) 0.00010 2.18771 19 H 2 py Ryd( 2p) 0.00015 2.35186 20 H 2 pz Ryd( 2p) 0.00027 2.59110 21 H 3 S Val( 1S) 0.68974 -0.10785 22 H 3 S Ryd( 2S) 0.00091 0.44778 23 H 3 px Ryd( 2p) 0.00010 2.18771 24 H 3 py Ryd( 2p) 0.00015 2.35186 25 H 3 pz Ryd( 2p) 0.00027 2.59110 26 C 4 S Cor( 1S) 1.99946 -10.30720 27 C 4 S Val( 2S) 1.11684 -0.49284 28 C 4 S Ryd( 3S) 0.00127 1.11984 29 C 4 S Ryd( 4S) 0.00001 4.12126 30 C 4 px Val( 2p) 1.23607 -0.31421 31 C 4 px Ryd( 3p) 0.00327 0.51234 32 C 4 py Val( 2p) 0.82961 -0.28128 33 C 4 py Ryd( 3p) 0.00337 0.40001 34 C 4 pz Val( 2p) 1.28864 -0.31675 35 C 4 pz Ryd( 3p) 0.00302 0.51321 36 C 4 dxy Ryd( 3d) 0.00059 1.94981 37 C 4 dxz Ryd( 3d) 0.00045 2.00770 38 C 4 dyz Ryd( 3d) 0.00066 2.16270 39 C 4 dx2y2 Ryd( 3d) 0.00111 2.17982 40 C 4 dz2 Ryd( 3d) 0.00092 2.16081 41 H 5 S Val( 1S) 0.72824 -0.10601 42 H 5 S Ryd( 2S) 0.00051 0.46551 43 H 5 px Ryd( 2p) 0.00008 2.21910 44 H 5 py Ryd( 2p) 0.00017 2.24750 45 H 5 pz Ryd( 2p) 0.00026 2.59770 46 H 6 S Val( 1S) 0.72218 -0.10115 47 H 6 S Ryd( 2S) 0.00046 0.46223 48 H 6 px Ryd( 2p) 0.00039 2.82328 49 H 6 py Ryd( 2p) 0.00005 2.09593 50 H 6 pz Ryd( 2p) 0.00006 2.15937 51 H 7 S Val( 1S) 0.72824 -0.10601 52 H 7 S Ryd( 2S) 0.00051 0.46551 53 H 7 px Ryd( 2p) 0.00008 2.21910 54 H 7 py Ryd( 2p) 0.00017 2.24750 55 H 7 pz Ryd( 2p) 0.00026 2.59770 56 C 8 S Cor( 1S) 1.99946 -10.30174 57 C 8 S Val( 2S) 1.11894 -0.48845 58 C 8 S Ryd( 3S) 0.00134 1.10037 59 C 8 S Ryd( 4S) 0.00001 4.12383 60 C 8 px Val( 2p) 1.23348 -0.30879 61 C 8 px Ryd( 3p) 0.00307 0.51022 62 C 8 py Val( 2p) 1.18348 -0.30329 63 C 8 py Ryd( 3p) 0.00319 0.49068 64 C 8 pz Val( 2p) 0.93852 -0.28516 65 C 8 pz Ryd( 3p) 0.00334 0.43146 66 C 8 dxy Ryd( 3d) 0.00050 2.00142 67 C 8 dxz Ryd( 3d) 0.00055 1.95004 68 C 8 dyz Ryd( 3d) 0.00097 2.07926 69 C 8 dx2y2 Ryd( 3d) 0.00084 2.29378 70 C 8 dz2 Ryd( 3d) 0.00085 2.14301 71 H 9 S Val( 1S) 0.72527 -0.09951 72 H 9 S Ryd( 2S) 0.00048 0.46684 73 H 9 px Ryd( 2p) 0.00039 2.82473 74 H 9 py Ryd( 2p) 0.00005 2.14868 75 H 9 pz Ryd( 2p) 0.00005 2.10637 76 H 10 S Val( 1S) 0.71681 -0.09015 77 H 10 S Ryd( 2S) 0.00062 0.50403 78 H 10 px Ryd( 2p) 0.00009 2.23710 79 H 10 py Ryd( 2p) 0.00037 2.75882 80 H 10 pz Ryd( 2p) 0.00005 2.11673 81 H 11 S Val( 1S) 0.72951 -0.10256 82 H 11 S Ryd( 2S) 0.00050 0.46722 83 H 11 px Ryd( 2p) 0.00008 2.21970 84 H 11 py Ryd( 2p) 0.00010 2.28902 85 H 11 pz Ryd( 2p) 0.00033 2.56873 86 C 12 S Cor( 1S) 1.99946 -10.30174 87 C 12 S Val( 2S) 1.11894 -0.48845 88 C 12 S Ryd( 3S) 0.00134 1.10037 89 C 12 S Ryd( 4S) 0.00001 4.12383 90 C 12 px Val( 2p) 1.23348 -0.30879 91 C 12 px Ryd( 3p) 0.00307 0.51022 92 C 12 py Val( 2p) 1.18348 -0.30329 93 C 12 py Ryd( 3p) 0.00319 0.49068 94 C 12 pz Val( 2p) 0.93852 -0.28516 95 C 12 pz Ryd( 3p) 0.00334 0.43146 96 C 12 dxy Ryd( 3d) 0.00050 2.00142 97 C 12 dxz Ryd( 3d) 0.00055 1.95004 98 C 12 dyz Ryd( 3d) 0.00097 2.07926 99 C 12 dx2y2 Ryd( 3d) 0.00084 2.29378 100 C 12 dz2 Ryd( 3d) 0.00085 2.14301 101 H 13 S Val( 1S) 0.71681 -0.09015 102 H 13 S Ryd( 2S) 0.00062 0.50403 103 H 13 px Ryd( 2p) 0.00009 2.23710 104 H 13 py Ryd( 2p) 0.00037 2.75882 105 H 13 pz Ryd( 2p) 0.00005 2.11673 106 H 14 S Val( 1S) 0.72527 -0.09951 107 H 14 S Ryd( 2S) 0.00048 0.46684 108 H 14 px Ryd( 2p) 0.00039 2.82473 109 H 14 py Ryd( 2p) 0.00005 2.14868 110 H 14 pz Ryd( 2p) 0.00005 2.10637 111 H 15 S Val( 1S) 0.72951 -0.10256 112 H 15 S Ryd( 2S) 0.00050 0.46722 113 H 15 px Ryd( 2p) 0.00008 2.21970 114 H 15 py Ryd( 2p) 0.00010 2.28902 115 H 15 pz Ryd( 2p) 0.00033 2.56873 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25952 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53825 119 N 16 S Ryd( 4S) 0.00001 3.83139 120 N 16 px Val( 2p) 1.31528 -0.51268 121 N 16 px Ryd( 3p) 0.00024 0.74758 122 N 16 py Val( 2p) 1.35285 -0.51642 123 N 16 py Ryd( 3p) 0.00053 0.81821 124 N 16 pz Val( 2p) 1.35548 -0.51536 125 N 16 pz Ryd( 3p) 0.00039 0.82630 126 N 16 dxy Ryd( 3d) 0.00071 1.83734 127 N 16 dxz Ryd( 3d) 0.00075 1.83550 128 N 16 dyz Ryd( 3d) 0.00095 1.98435 129 N 16 dx2y2 Ryd( 3d) 0.00109 2.07253 130 N 16 dz2 Ryd( 3d) 0.00103 2.01861 131 C 17 S Cor( 1S) 1.99940 -10.27352 132 C 17 S Val( 2S) 0.83805 -0.32313 133 C 17 S Ryd( 3S) 0.00738 0.93429 134 C 17 S Ryd( 4S) 0.00029 3.48949 135 C 17 px Val( 2p) 0.98351 -0.25597 136 C 17 px Ryd( 3p) 0.00507 0.51901 137 C 17 py Val( 2p) 0.98628 -0.14340 138 C 17 py Ryd( 3p) 0.01606 0.58140 139 C 17 pz Val( 2p) 0.95089 -0.27663 140 C 17 pz Ryd( 3p) 0.00233 0.46880 141 C 17 dxy Ryd( 3d) 0.00057 2.44321 142 C 17 dxz Ryd( 3d) 0.00007 1.67566 143 C 17 dyz Ryd( 3d) 0.00076 2.15145 144 C 17 dx2y2 Ryd( 3d) 0.00048 2.44469 145 C 17 dz2 Ryd( 3d) 0.00019 1.95616 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59681 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73395 149 N 18 S Ryd( 4S) 0.00000 3.91901 150 N 18 px Val( 2p) 1.06958 -0.30747 151 N 18 px Ryd( 3p) 0.00038 0.64789 152 N 18 py Val( 2p) 1.44030 -0.33546 153 N 18 py Ryd( 3p) 0.00209 0.64453 154 N 18 pz Val( 2p) 1.05917 -0.30481 155 N 18 pz Ryd( 3p) 0.00023 0.65135 156 N 18 dxy Ryd( 3d) 0.00408 1.94058 157 N 18 dxz Ryd( 3d) 0.00070 1.59869 158 N 18 dyz Ryd( 3d) 0.00363 1.70684 159 N 18 dx2y2 Ryd( 3d) 0.00411 1.96168 160 N 18 dz2 Ryd( 3d) 0.00137 1.78352 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.35759 1.99915 4.34255 0.01589 6.35759 H 2 0.30883 0.00000 0.68974 0.00143 0.69117 H 3 0.30883 0.00000 0.68974 0.00143 0.69117 C 4 -0.48530 1.99946 4.47116 0.01468 6.48530 H 5 0.27074 0.00000 0.72824 0.00101 0.72926 H 6 0.27686 0.00000 0.72218 0.00096 0.72314 H 7 0.27074 0.00000 0.72824 0.00101 0.72926 C 8 -0.48855 1.99946 4.47442 0.01468 6.48855 H 9 0.27376 0.00000 0.72527 0.00098 0.72624 H 10 0.28206 0.00000 0.71681 0.00113 0.71794 H 11 0.26948 0.00000 0.72951 0.00101 0.73052 C 12 -0.48855 1.99946 4.47442 0.01468 6.48855 H 13 0.28206 0.00000 0.71681 0.00113 0.71794 H 14 0.27376 0.00000 0.72527 0.00098 0.72624 H 15 0.26948 0.00000 0.72951 0.00101 0.73052 N 16 -0.28904 1.99950 5.28313 0.00641 7.28904 C 17 0.20869 1.99940 3.75873 0.03319 5.79131 N 18 -0.18625 1.99966 5.16585 0.02074 7.18625 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13234 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86766 ( 99.7549% of 54) Natural Rydberg Basis 0.13234 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 2 1S( 0.69) H 3 1S( 0.69) C 4 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 5 1S( 0.73) H 6 1S( 0.72) H 7 1S( 0.73) C 8 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.72) H 11 1S( 0.73) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.72) H 14 1S( 0.73) H 15 1S( 0.73) N 16 [core]2S( 1.26)2p( 4.02) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) 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 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23955 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97039) BD ( 1) C 1 - H 2 ( 65.40%) 0.8087* C 1 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2377 -0.0188 0.4264 0.0007 0.7067 -0.0193 -0.0032 -0.0090 0.0135 -0.0030 0.0132 ( 34.60%) 0.5882* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0094 -0.0121 -0.0180 2. (1.97039) BD ( 1) C 1 - H 3 ( 65.40%) 0.8087* C 1 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2377 -0.0188 0.4264 0.0007 -0.7067 0.0193 -0.0032 0.0090 -0.0135 -0.0030 0.0132 ( 34.60%) 0.5882* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0094 -0.0121 0.0180 3. (1.97747) BD ( 1) C 1 - N 16 ( 35.48%) 0.5956* C 1 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0205 0.0000 -0.8872 -0.0302 0.0490 -0.0029 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0315 0.0197 ( 64.52%) 0.8033* N 16 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 0.8711 0.0008 -0.0035 -0.0042 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0168 0.0097 4. (1.98886) BD ( 1) C 1 - C 17 ( 51.35%) 0.7166* C 1 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.3100 -0.0166 -0.7955 0.0026 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0186 -0.0126 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2764 -0.0158 0.6346 -0.0012 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0093 -0.0105 5. (1.99104) BD ( 1) C 4 - H 5 ( 63.55%) 0.7972* C 4 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2964 0.0159 0.3828 0.0195 0.7068 -0.0116 -0.0059 -0.0130 0.0121 0.0009 0.0133 ( 36.45%) 0.6037* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 -0.0177 6. (1.98974) BD ( 1) C 4 - H 6 ( 63.82%) 0.7988* C 4 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.8561 -0.0071 -0.0299 0.0256 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0190 -0.0110 ( 36.18%) 0.6015* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0229 -0.0036 0.0000 7. (1.99104) BD ( 1) C 4 - H 7 ( 63.55%) 0.7972* C 4 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2964 0.0159 0.3828 0.0195 -0.7068 0.0116 -0.0059 0.0130 -0.0121 0.0009 0.0133 ( 36.45%) 0.6037* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 0.0177 8. (1.98350) BD ( 1) C 4 - N 16 ( 33.36%) 0.5776* C 4 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3001 -0.0096 -0.8374 -0.0370 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0270 -0.0207 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.2860 0.0037 0.8159 -0.0023 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0124 -0.0094 9. (1.98975) BD ( 1) C 8 - H 9 ( 63.66%) 0.7979* C 8 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.8559 -0.0062 0.0125 -0.0134 0.0305 -0.0220 0.0029 0.0052 0.0000 0.0191 -0.0110 ( 36.34%) 0.6028* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0021 0.0032 10. (1.98996) BD ( 1) C 8 - H 10 ( 64.14%) 0.8009* C 8 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3014 -0.0160 0.7991 -0.0021 -0.0177 0.0227 -0.0142 0.0015 0.0042 0.0128 0.0110 ( 35.86%) 0.5988* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0224 -0.0033 11. (1.99102) BD ( 1) C 8 - H 11 ( 63.48%) 0.7968* C 8 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2913 0.0147 0.4285 -0.0203 -0.6830 -0.0117 -0.0085 0.0112 -0.0167 -0.0033 0.0065 ( 36.52%) 0.6043* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0054 -0.0081 0.0211 12. (1.98448) BD ( 1) C 8 - N 16 ( 33.12%) 0.5755* C 8 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3006 -0.0112 0.4192 0.0188 0.7269 0.0328 -0.0113 -0.0196 0.0274 -0.0036 0.0204 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2818 0.0015 -0.4086 0.0000 -0.7070 0.0008 -0.0043 -0.0077 0.0118 -0.0017 0.0092 13. (1.98996) BD ( 1) C 12 - H 13 ( 64.14%) 0.8009* C 12 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3014 -0.0160 0.7991 -0.0021 0.0177 -0.0227 -0.0142 -0.0015 -0.0042 0.0128 0.0110 ( 35.86%) 0.5988* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0224 0.0033 14. (1.98975) BD ( 1) C 12 - H 14 ( 63.66%) 0.7979* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.8559 -0.0062 0.0125 -0.0134 -0.0305 0.0220 0.0029 -0.0052 0.0000 0.0191 -0.0110 ( 36.34%) 0.6028* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0021 -0.0032 15. (1.99102) BD ( 1) C 12 - H 15 ( 63.48%) 0.7968* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2913 0.0147 0.4285 -0.0203 0.6830 0.0117 -0.0085 -0.0112 0.0167 -0.0033 0.0065 ( 36.52%) 0.6043* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0054 -0.0081 -0.0211 16. (1.98448) BD ( 1) C 12 - N 16 ( 33.12%) 0.5755* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3006 -0.0112 0.4192 0.0188 -0.7269 -0.0328 -0.0113 0.0196 -0.0274 -0.0036 0.0204 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2818 0.0015 -0.4086 0.0000 0.7070 -0.0008 -0.0043 0.0077 -0.0118 -0.0017 0.0092 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2529 -0.0277 -0.6724 -0.0586 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0102 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2949 0.0024 0.6767 0.0078 0.0000 0.0000 0.0376 0.0000 0.0000 -0.0358 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 -0.0060 -0.0227 0.0000 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 0.0256 0.0584 0.0000 0.0000 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 0.9258 -0.0202 -0.3756 0.0102 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0128 -0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 0.9204 0.0137 -0.3851 -0.0071 0.0000 0.0000 0.0439 0.0000 0.0000 0.0460 -0.0003 20. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99945) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99950) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2478 0.0082 -0.6230 0.0262 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0158 0.0125 28. (0.00384) RY*( 1) C 1 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.9535 0.0000 0.2513 -0.1630 0.0000 0.0000 29. (0.00324) RY*( 2) C 1 s( 0.73%)p99.99( 88.44%)d14.88( 10.83%) 0.0000 -0.0011 0.0801 0.0293 0.0178 -0.3617 -0.0097 -0.8678 0.0000 0.0000 -0.3176 0.0000 0.0000 -0.0331 0.0797 30. (0.00182) RY*( 3) C 1 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 0.0295 -0.2390 -0.0130 0.2128 0.0000 0.0000 -0.0691 0.0000 0.0000 -0.1095 -0.0426 31. (0.00064) RY*( 4) C 1 s( 1.70%)p30.64( 51.97%)d27.31( 46.33%) 0.0000 0.0128 0.1262 -0.0294 -0.0067 0.7117 -0.0022 -0.1150 0.0000 0.0000 -0.3638 0.0000 0.0000 -0.5438 0.1878 32. (0.00038) RY*( 5) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0261 0.0000 0.4734 0.8804 0.0000 0.0000 33. (0.00037) RY*( 6) C 1 s( 8.27%)p 4.67( 38.62%)d 6.43( 53.11%) 0.0000 0.0090 0.2873 -0.0053 -0.0440 0.5456 -0.0032 -0.2942 0.0000 0.0000 0.1276 0.0000 0.0000 0.6857 -0.2112 34. (0.00004) RY*( 7) C 1 s( 0.67%)p15.42( 10.30%)d99.99( 89.04%) 35. (0.00003) RY*( 8) C 1 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.49%) 36. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 8.94%)d10.18( 91.06%) 37. (0.00001) RY*(10) C 1 s( 3.47%)p 0.13( 0.44%)d27.66( 96.09%) 38. (0.00094) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.0773 -0.0969 0.0700 39. (0.00005) RY*( 2) H 2 s( 0.03%)p99.99( 99.97%) 40. (0.00005) RY*( 3) H 2 s( 1.76%)p55.96( 98.24%) 41. (0.00001) RY*( 4) H 2 s( 0.29%)p99.99( 99.71%) 42. (0.00094) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.0773 -0.0969 -0.0700 43. (0.00005) RY*( 2) H 3 s( 0.03%)p99.99( 99.97%) 44. (0.00005) RY*( 3) H 3 s( 1.76%)p55.96( 98.24%) 45. (0.00001) RY*( 4) H 3 s( 0.29%)p99.99( 99.71%) 46. (0.00310) RY*( 1) C 4 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 -0.0226 -0.9019 0.0058 0.3117 0.0000 0.0000 0.1925 0.0000 0.0000 0.2158 -0.0727 47. (0.00304) RY*( 2) C 4 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.9503 0.0000 -0.0169 -0.3102 0.0000 0.0000 48. (0.00137) RY*( 3) C 4 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0134 0.2076 -0.0420 0.5707 0.0000 0.0000 0.0821 0.0000 0.0000 -0.0774 -0.0779 49. (0.00027) RY*( 4) C 4 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0112 -0.2415 0.0333 -0.7384 0.0000 0.0000 0.1171 0.0000 0.0000 -0.0917 -0.0880 50. (0.00002) RY*( 5) C 4 s( 2.04%)p 1.98( 4.03%)d46.09( 93.93%) 51. (0.00001) RY*( 6) C 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 52. (0.00002) RY*( 7) C 4 s( 2.45%)p 1.92( 4.69%)d37.96( 92.86%) 53. (0.00001) RY*( 8) C 4 s( 0.00%)p 1.00( 9.66%)d 9.36( 90.34%) 54. (0.00001) RY*( 9) C 4 s( 2.10%)p 0.27( 0.57%)d46.40( 97.33%) 55. (0.00000) RY*(10) C 4 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 56. (0.00051) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0063 0.0294 0.0341 57. (0.00006) RY*( 2) H 5 s( 0.02%)p99.99( 99.98%) 58. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 59. (0.00000) RY*( 4) H 5 s( 0.24%)p99.99( 99.76%) 60. (0.00046) RY*( 1) H 6 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0424 0.0060 0.0000 61. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 64. (0.00051) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0063 0.0294 -0.0341 65. (0.00006) RY*( 2) H 7 s( 0.02%)p99.99( 99.98%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 68. (0.00309) RY*( 1) C 8 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0082 0.4245 -0.0140 -0.6722 0.0128 0.5273 0.0574 0.0623 -0.1165 0.0374 0.2580 69. (0.00283) RY*( 2) C 8 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 0.0193 0.7972 0.0123 0.5229 -0.0005 0.0297 0.0850 0.1512 0.1036 -0.2207 0.0126 70. (0.00149) RY*( 3) C 8 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0150 0.1977 0.0224 -0.2659 0.0378 -0.5258 -0.0368 -0.0770 0.0837 0.0125 0.0391 71. (0.00029) RY*( 4) C 8 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0120 -0.2545 -0.0161 0.3537 -0.0291 0.6290 -0.0741 -0.0996 0.1136 -0.0189 0.0900 72. (0.00001) RY*( 5) C 8 s( 1.39%)p 0.90( 1.25%)d69.91( 97.36%) 73. (0.00002) RY*( 6) C 8 s( 1.91%)p 1.54( 2.94%)d49.94( 95.15%) 74. (0.00002) RY*( 7) C 8 s( 1.70%)p 1.77( 3.02%)d56.03( 95.28%) 75. (0.00002) RY*( 8) C 8 s( 0.46%)p10.60( 4.90%)d99.99( 94.63%) 76. (0.00002) RY*( 9) C 8 s( 3.68%)p 1.71( 6.27%)d24.49( 90.05%) 77. (0.00000) RY*(10) C 8 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 78. (0.00048) RY*( 1) H 9 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0421 -0.0070 -0.0119 79. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 80. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*( 4) H 9 s( 0.25%)p99.99( 99.75%) 82. (0.00062) RY*( 1) H 10 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0327 -0.0191 -0.0169 83. (0.00006) RY*( 2) H 10 s( 0.12%)p99.99( 99.88%) 84. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 85. (0.00001) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 86. (0.00050) RY*( 1) H 11 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0081 0.0073 -0.0408 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 90. (0.00309) RY*( 1) C 12 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0082 0.4245 -0.0140 -0.6722 -0.0128 -0.5273 0.0574 -0.0623 0.1165 0.0374 0.2580 91. (0.00283) RY*( 2) C 12 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 0.0193 0.7972 0.0123 0.5229 0.0005 -0.0297 0.0850 -0.1512 -0.1036 -0.2207 0.0126 92. (0.00149) RY*( 3) C 12 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0150 0.1977 0.0224 -0.2659 -0.0378 0.5258 -0.0368 0.0770 -0.0837 0.0125 0.0391 93. (0.00029) RY*( 4) C 12 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0120 -0.2545 -0.0161 0.3537 0.0291 -0.6290 -0.0741 0.0996 -0.1136 -0.0189 0.0900 94. (0.00001) RY*( 5) C 12 s( 1.39%)p 0.90( 1.25%)d69.91( 97.36%) 95. (0.00002) RY*( 6) C 12 s( 1.91%)p 1.54( 2.94%)d49.94( 95.15%) 96. (0.00002) RY*( 7) C 12 s( 1.70%)p 1.77( 3.02%)d56.03( 95.28%) 97. (0.00002) RY*( 8) C 12 s( 0.46%)p10.60( 4.90%)d99.99( 94.63%) 98. (0.00002) RY*( 9) C 12 s( 3.68%)p 1.71( 6.27%)d24.49( 90.05%) 99. (0.00000) RY*(10) C 12 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 100. (0.00062) RY*( 1) H 13 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0327 -0.0191 0.0169 101. (0.00006) RY*( 2) H 13 s( 0.12%)p99.99( 99.88%) 102. (0.00005) RY*( 3) H 13 s( 0.02%)p99.99( 99.98%) 103. (0.00001) RY*( 4) H 13 s( 0.09%)p99.99( 99.91%) 104. (0.00048) RY*( 1) H 14 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0421 -0.0070 0.0119 105. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 106. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 107. (0.00000) RY*( 4) H 14 s( 0.25%)p99.99( 99.75%) 108. (0.00050) RY*( 1) H 15 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0081 0.0073 0.0408 109. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 112. (0.00075) RY*( 1) N 16 s( 71.98%)p 0.10( 6.90%)d 0.29( 21.12%) 0.0000 0.0011 0.8484 -0.0029 -0.0040 0.0801 -0.0022 0.2501 0.0000 0.0000 -0.2998 0.0000 0.0000 -0.3237 -0.1286 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.84%)d 3.19( 76.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.4882 0.0000 0.8562 0.1686 0.0000 0.0000 114. (0.00068) RY*( 3) N 16 s( 14.55%)p 0.02( 0.23%)d 5.86( 85.22%) 0.0000 0.0008 0.3807 0.0225 -0.0054 -0.0047 0.0051 -0.0471 0.0000 0.0000 0.5840 0.0000 0.0000 0.1409 0.7009 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.3165 0.0000 -0.0062 0.9484 0.0000 0.0000 116. (0.00061) RY*( 5) N 16 s( 5.15%)p 7.59( 39.07%)d10.83( 55.78%) 0.0000 0.0008 0.2240 -0.0362 0.0005 0.0203 -0.0162 -0.6245 0.0000 0.0000 0.4924 0.0000 0.0000 -0.1288 -0.5466 117. (0.00057) RY*( 6) N 16 s( 6.30%)p 0.42( 2.65%)d14.46( 91.05%) 0.0000 0.0000 0.2500 0.0209 0.0213 -0.0020 0.0033 0.1615 0.0000 0.0000 -0.0061 0.0000 0.0000 0.9050 -0.3024 118. (0.00040) RY*( 7) N 16 s( 1.66%)p32.20( 53.57%)d26.91( 44.77%) 0.0000 0.0003 0.1157 -0.0571 -0.0031 0.1981 0.0106 -0.7045 0.0000 0.0000 -0.5557 0.0000 0.0000 0.1974 0.3161 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.16%)d 0.51( 33.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8133 0.0000 0.5164 -0.2679 0.0000 0.0000 120. (0.00021) RY*( 9) N 16 s( 0.92%)p99.99( 97.22%)d 2.02( 1.86%) 0.0000 0.0032 0.0955 0.0096 0.0017 -0.9764 0.0034 -0.1369 0.0000 0.0000 -0.1305 0.0000 0.0000 0.0079 0.0392 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0298 0.3386 -0.0558 0.8338 0.0000 0.0000 0.0552 0.0000 0.0000 -0.0405 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9240 0.0000 0.1030 0.3674 0.0000 0.0000 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.24( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0734 -0.0366 -0.8741 -0.0089 0.1703 0.0000 0.0000 -0.1320 0.0000 0.0000 -0.1909 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.53%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3202 -0.0109 0.1889 -0.0305 -0.4250 0.0000 0.0000 0.1626 0.0000 0.0000 0.2844 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.13%) 127. (0.00002) RY*( 6) C 17 s( 27.54%)p 0.12( 3.28%)d 2.51( 69.18%) 128. (0.00003) RY*( 7) C 17 s( 0.00%)p 1.00( 7.01%)d13.27( 92.99%) 129. (0.00001) RY*( 8) C 17 s( 0.00%)p 1.00( 7.61%)d12.15( 92.39%) 130. (0.00001) RY*( 9) C 17 s( 4.42%)p 2.31( 10.23%)d19.30( 85.35%) 131. (0.00000) RY*(10) C 17 s( 0.48%)p 0.10( 0.05%)d99.99( 99.48%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0120 -0.0526 0.0343 -0.5164 0.0000 0.0000 -0.0816 0.0000 0.0000 0.0227 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 0.0020 0.4876 0.0028 0.6146 0.0000 0.0000 0.2013 0.0000 0.0000 -0.2954 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.61%)p12.59( 83.26%)d 1.53( 10.13%) 135. (0.00000) RY*( 4) N 18 s( 96.03%)p 0.04( 3.81%)d 0.00( 0.16%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00001) RY*( 6) N 18 s( 1.04%)p12.39( 12.93%)d82.42( 86.03%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 140. (0.00000) RY*( 9) N 18 s( 2.15%)p 3.57( 7.67%)d41.96( 90.18%) 141. (0.00000) RY*(10) N 18 s( 0.82%)p 5.64( 4.61%)d99.99( 94.57%) 142. (0.01270) BD*( 1) C 1 - H 2 ( 34.60%) 0.5882* C 1 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2377 0.0188 -0.4264 -0.0007 -0.7067 0.0193 0.0032 0.0090 -0.0135 0.0030 -0.0132 ( 65.40%) -0.8087* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0094 0.0121 0.0180 143. (0.01270) BD*( 1) C 1 - H 3 ( 34.60%) 0.5882* C 1 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2377 0.0188 -0.4264 -0.0007 0.7067 -0.0193 0.0032 -0.0090 0.0135 0.0030 -0.0132 ( 65.40%) -0.8087* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0094 0.0121 -0.0180 144. (0.04332) BD*( 1) C 1 - N 16 ( 64.52%) 0.8033* C 1 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0205 0.0000 -0.8872 -0.0302 0.0490 -0.0029 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0315 0.0197 ( 35.48%) -0.5956* N 16 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 0.8711 0.0008 -0.0035 -0.0042 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0168 0.0097 145. (0.02336) BD*( 1) C 1 - C 17 ( 48.65%) 0.6975* C 1 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.3100 0.0166 0.7955 -0.0026 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0186 0.0126 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2764 0.0158 -0.6346 0.0012 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0093 0.0105 146. (0.00470) BD*( 1) C 4 - H 5 ( 36.45%) 0.6037* C 4 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2964 -0.0159 -0.3828 -0.0195 -0.7068 0.0116 0.0059 0.0130 -0.0121 -0.0009 -0.0133 ( 63.55%) -0.7972* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 0.0177 147. (0.00406) BD*( 1) C 4 - H 6 ( 36.18%) 0.6015* C 4 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.8561 0.0071 0.0299 -0.0256 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0190 0.0110 ( 63.82%) -0.7988* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0229 0.0036 0.0000 148. (0.00470) BD*( 1) C 4 - H 7 ( 36.45%) 0.6037* C 4 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2964 -0.0159 -0.3828 -0.0195 0.7068 -0.0116 0.0059 -0.0130 0.0121 -0.0009 -0.0133 ( 63.55%) -0.7972* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 -0.0177 149. (0.01630) BD*( 1) C 4 - N 16 ( 66.64%) 0.8163* C 4 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3001 -0.0096 -0.8374 -0.0370 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0270 -0.0207 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.2860 0.0037 0.8159 -0.0023 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0124 -0.0094 150. (0.00412) BD*( 1) C 8 - H 9 ( 36.34%) 0.6028* C 8 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.8559 0.0062 -0.0125 0.0134 -0.0305 0.0220 -0.0029 -0.0052 0.0000 -0.0191 0.0110 ( 63.66%) -0.7979* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0021 -0.0032 151. (0.00556) BD*( 1) C 8 - H 10 ( 35.86%) 0.5988* C 8 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3014 0.0160 -0.7991 0.0021 0.0177 -0.0227 0.0142 -0.0015 -0.0042 -0.0128 -0.0110 ( 64.14%) -0.8009* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0224 0.0033 152. (0.00443) BD*( 1) C 8 - H 11 ( 36.52%) 0.6043* C 8 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2913 -0.0147 -0.4285 0.0203 0.6830 0.0117 0.0085 -0.0112 0.0167 0.0033 -0.0065 ( 63.48%) -0.7968* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0054 0.0081 -0.0211 153. (0.01787) BD*( 1) C 8 - N 16 ( 66.88%) 0.8178* C 8 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3006 -0.0112 0.4192 0.0188 0.7269 0.0328 -0.0113 -0.0196 0.0274 -0.0036 0.0204 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2818 0.0015 -0.4086 0.0000 -0.7070 0.0008 -0.0043 -0.0077 0.0118 -0.0017 0.0092 154. (0.00556) BD*( 1) C 12 - H 13 ( 35.86%) 0.5988* C 12 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3014 0.0160 -0.7991 0.0021 -0.0177 0.0227 0.0142 0.0015 0.0042 -0.0128 -0.0110 ( 64.14%) -0.8009* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0224 -0.0033 155. (0.00412) BD*( 1) C 12 - H 14 ( 36.34%) 0.6028* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.8559 0.0062 -0.0125 0.0134 0.0305 -0.0220 -0.0029 0.0052 0.0000 -0.0191 0.0110 ( 63.66%) -0.7979* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0021 0.0032 156. (0.00443) BD*( 1) C 12 - H 15 ( 36.52%) 0.6043* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2913 -0.0147 -0.4285 0.0203 -0.6830 -0.0117 0.0085 0.0112 -0.0167 0.0033 -0.0065 ( 63.48%) -0.7968* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0054 0.0081 0.0211 157. (0.01787) BD*( 1) C 12 - N 16 ( 66.88%) 0.8178* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3006 -0.0112 0.4192 0.0188 -0.7269 -0.0328 -0.0113 0.0196 -0.0274 -0.0036 0.0204 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2818 0.0015 -0.4086 0.0000 0.7070 -0.0008 -0.0043 0.0077 -0.0118 -0.0017 0.0092 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2529 -0.0277 -0.6724 -0.0586 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0102 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2949 0.0024 0.6767 0.0078 0.0000 0.0000 0.0376 0.0000 0.0000 -0.0358 -0.0303 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 -0.0060 -0.0227 0.0000 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 0.0256 0.0584 0.0000 0.0000 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 0.9258 -0.0202 -0.3756 0.0102 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0128 -0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 0.9204 0.0137 -0.3851 -0.0071 0.0000 0.0000 0.0439 0.0000 0.0000 0.0460 -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 ======================================================================================== 3. BD ( 1) C 1 - N 16 90.0 358.6 90.0 357.1 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.0 248.0 90.0 249.0 1.0 90.0 66.5 1.5 18. BD ( 2) C 17 - N 18 90.0 248.0 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 248.0 90.0 158.0 90.0 90.0 157.2 89.2 27. LP ( 1) N 18 -- -- 90.0 248.1 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /123. RY*( 2) C 17 1.12 1.45 0.036 1. BD ( 1) C 1 - H 2 /145. BD*( 1) C 1 - C 17 0.97 0.99 0.028 1. BD ( 1) C 1 - H 2 /153. BD*( 1) C 8 - N 16 2.64 0.78 0.041 1. BD ( 1) C 1 - H 2 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 1. BD ( 1) C 1 - H 2 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 1. BD ( 1) C 1 - H 2 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 2. BD ( 1) C 1 - H 3 /123. RY*( 2) C 17 1.12 1.45 0.036 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 1 - C 17 0.97 0.99 0.028 2. BD ( 1) C 1 - H 3 /157. BD*( 1) C 12 - N 16 2.64 0.78 0.041 2. BD ( 1) C 1 - H 3 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 2. BD ( 1) C 1 - H 3 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 2. BD ( 1) C 1 - H 3 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 3. BD ( 1) C 1 - N 16 / 46. RY*( 1) C 4 1.30 1.60 0.041 3. BD ( 1) C 1 - N 16 / 69. RY*( 2) C 8 0.86 1.60 0.033 3. BD ( 1) C 1 - N 16 / 91. RY*( 2) C 12 0.86 1.60 0.033 3. BD ( 1) C 1 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 3. BD ( 1) C 1 - N 16 /147. BD*( 1) C 4 - H 6 0.97 1.19 0.031 3. BD ( 1) C 1 - N 16 /150. BD*( 1) C 8 - H 9 0.95 1.19 0.030 3. BD ( 1) C 1 - N 16 /153. BD*( 1) C 8 - N 16 0.53 0.97 0.020 3. BD ( 1) C 1 - N 16 /155. BD*( 1) C 12 - H 14 0.95 1.19 0.030 3. BD ( 1) C 1 - N 16 /157. BD*( 1) C 12 - N 16 0.53 0.97 0.020 3. BD ( 1) C 1 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 3. BD ( 1) C 1 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 4. BD ( 1) C 1 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 4. BD ( 1) C 1 - C 17 /142. BD*( 1) C 1 - H 2 0.61 1.16 0.024 4. BD ( 1) C 1 - C 17 /143. BD*( 1) C 1 - H 3 0.61 1.16 0.024 4. BD ( 1) C 1 - C 17 /149. BD*( 1) C 4 - N 16 1.53 0.96 0.034 4. BD ( 1) C 1 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 5. BD ( 1) C 4 - H 5 /153. BD*( 1) C 8 - N 16 2.55 0.77 0.040 6. BD ( 1) C 4 - H 6 /144. BD*( 1) C 1 - N 16 2.64 0.74 0.040 7. BD ( 1) C 4 - H 7 /157. BD*( 1) C 12 - N 16 2.55 0.77 0.040 8. BD ( 1) C 4 - N 16 / 29. RY*( 2) C 1 1.13 1.57 0.038 8. BD ( 1) C 4 - N 16 / 69. RY*( 2) C 8 0.82 1.60 0.032 8. BD ( 1) C 4 - N 16 / 91. RY*( 2) C 12 0.82 1.60 0.032 8. BD ( 1) C 4 - N 16 /144. BD*( 1) C 1 - N 16 0.71 0.94 0.023 8. BD ( 1) C 4 - N 16 /145. BD*( 1) C 1 - C 17 1.59 1.18 0.039 8. BD ( 1) C 4 - N 16 /151. BD*( 1) C 8 - H 10 1.05 1.20 0.032 8. BD ( 1) C 4 - N 16 /153. BD*( 1) C 8 - N 16 0.68 0.97 0.023 8. BD ( 1) C 4 - N 16 /154. BD*( 1) C 12 - H 13 1.05 1.20 0.032 8. BD ( 1) C 4 - N 16 /157. BD*( 1) C 12 - N 16 0.68 0.97 0.023 9. BD ( 1) C 8 - H 9 /144. BD*( 1) C 1 - N 16 3.00 0.74 0.042 10. BD ( 1) C 8 - H 10 /149. BD*( 1) C 4 - N 16 2.58 0.76 0.040 11. BD ( 1) C 8 - H 11 /157. BD*( 1) C 12 - N 16 2.59 0.77 0.040 12. BD ( 1) C 8 - N 16 / 28. RY*( 1) C 1 1.22 1.81 0.042 12. BD ( 1) C 8 - N 16 / 47. RY*( 2) C 4 0.95 1.60 0.035 12. BD ( 1) C 8 - N 16 / 90. RY*( 1) C 12 1.27 1.59 0.040 12. BD ( 1) C 8 - N 16 /142. BD*( 1) C 1 - H 2 0.99 1.17 0.030 12. BD ( 1) C 8 - N 16 /144. BD*( 1) C 1 - N 16 0.56 0.94 0.021 12. BD ( 1) C 8 - N 16 /146. BD*( 1) C 4 - H 5 1.06 1.18 0.032 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 4 - N 16 0.71 0.96 0.023 12. BD ( 1) C 8 - N 16 /156. BD*( 1) C 12 - H 15 1.01 1.19 0.031 12. BD ( 1) C 8 - N 16 /157. BD*( 1) C 12 - N 16 0.64 0.96 0.022 13. BD ( 1) C 12 - H 13 /149. BD*( 1) C 4 - N 16 2.58 0.76 0.040 14. BD ( 1) C 12 - H 14 /144. BD*( 1) C 1 - N 16 3.00 0.74 0.042 15. BD ( 1) C 12 - H 15 /153. BD*( 1) C 8 - N 16 2.59 0.77 0.040 16. BD ( 1) C 12 - N 16 / 28. RY*( 1) C 1 1.22 1.81 0.042 16. BD ( 1) C 12 - N 16 / 47. RY*( 2) C 4 0.95 1.60 0.035 16. BD ( 1) C 12 - N 16 / 68. RY*( 1) C 8 1.27 1.59 0.040 16. BD ( 1) C 12 - N 16 /143. BD*( 1) C 1 - H 3 0.99 1.17 0.030 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 1 - N 16 0.56 0.94 0.021 16. BD ( 1) C 12 - N 16 /148. BD*( 1) C 4 - H 7 1.06 1.18 0.032 16. BD ( 1) C 12 - N 16 /149. BD*( 1) C 4 - N 16 0.71 0.96 0.023 16. BD ( 1) C 12 - N 16 /152. BD*( 1) C 8 - H 11 1.01 1.19 0.031 16. BD ( 1) C 12 - N 16 /153. BD*( 1) C 8 - N 16 0.64 0.96 0.022 17. BD ( 1) C 17 - N 18 / 30. RY*( 3) C 1 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /145. BD*( 1) C 1 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /142. BD*( 1) C 1 - H 2 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /143. BD*( 1) C 1 - H 3 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 31. RY*( 4) C 1 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /142. BD*( 1) C 1 - H 2 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /143. BD*( 1) C 1 - H 3 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /144. BD*( 1) C 1 - N 16 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.56 10.82 0.069 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.56 10.82 0.069 20. CR ( 1) C 1 /120. RY*( 9) N 16 0.74 11.12 0.081 20. CR ( 1) C 1 /122. RY*( 1) C 17 1.23 10.86 0.104 20. CR ( 1) C 1 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 21. CR ( 1) C 4 / 56. RY*( 1) H 5 0.54 10.77 0.068 21. CR ( 1) C 4 / 60. RY*( 1) H 6 0.55 10.76 0.069 21. CR ( 1) C 4 / 64. RY*( 1) H 7 0.54 10.77 0.068 22. CR ( 1) C 8 / 78. RY*( 1) H 9 0.54 10.76 0.068 22. CR ( 1) C 8 / 82. RY*( 1) H 10 0.62 10.81 0.073 22. CR ( 1) C 8 / 86. RY*( 1) H 11 0.53 10.76 0.068 23. CR ( 1) C 12 /100. RY*( 1) H 13 0.62 10.81 0.073 23. CR ( 1) C 12 /104. RY*( 1) H 14 0.54 10.76 0.068 23. CR ( 1) C 12 /108. RY*( 1) H 15 0.53 10.76 0.068 24. CR ( 1) N 16 / 48. RY*( 3) C 4 0.76 15.43 0.097 24. CR ( 1) N 16 / 70. RY*( 3) C 8 0.78 15.39 0.098 24. CR ( 1) N 16 / 92. RY*( 3) C 12 0.78 15.39 0.098 25. CR ( 1) C 17 / 29. RY*( 2) C 1 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /145. BD*( 1) C 1 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /145. BD*( 1) C 1 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.97039 -0.74003 159(v),158(v),153(v),123(v) 160(v),145(g) 2. BD ( 1) C 1 - H 3 1.97039 -0.74003 159(v),158(v),157(v),123(v) 160(v),145(g) 3. BD ( 1) C 1 - N 16 1.97747 -0.92414 160(v),158(v),46(v),147(v) 150(v),155(v),69(v),91(v) 124(v),153(g),157(g) 4. BD ( 1) C 1 - C 17 1.98886 -0.91560 158(g),132(v),149(v),142(g) 143(g) 5. BD ( 1) C 4 - H 5 1.99104 -0.72679 153(v) 6. BD ( 1) C 4 - H 6 1.98974 -0.72525 144(v) 7. BD ( 1) C 4 - H 7 1.99104 -0.72679 157(v) 8. BD ( 1) C 4 - N 16 1.98350 -0.92282 145(v),29(v),151(v),154(v) 69(v),91(v),144(g),153(g) 157(g) 9. BD ( 1) C 8 - H 9 1.98975 -0.72135 144(v) 10. BD ( 1) C 8 - H 10 1.98996 -0.72015 149(v) 11. BD ( 1) C 8 - H 11 1.99102 -0.72198 157(v) 12. BD ( 1) C 8 - N 16 1.98448 -0.92016 90(v),28(v),146(v),156(v) 142(v),47(v),149(g),157(g) 144(g) 13. BD ( 1) C 12 - H 13 1.98996 -0.72015 149(v) 14. BD ( 1) C 12 - H 14 1.98975 -0.72135 144(v) 15. BD ( 1) C 12 - H 15 1.99102 -0.72198 153(v) 16. BD ( 1) C 12 - N 16 1.98448 -0.92016 68(v),28(v),148(v),152(v) 143(v),47(v),149(g),153(g) 144(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 145(g),122(g),30(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 142(v),143(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50996 144(v),142(v),143(v),31(v) 20. CR ( 1) C 1 1.99915 -10.34250 158(v),122(v),120(v),38(v) 42(v) 21. CR ( 1) C 4 1.99946 -10.30706 60(v),56(v),64(v) 22. CR ( 1) C 8 1.99945 -10.30162 82(v),78(v),86(v) 23. CR ( 1) C 12 1.99945 -10.30162 100(v),104(v),108(v) 24. CR ( 1) N 16 1.99950 -14.50021 70(v),92(v),48(v) 25. CR ( 1) C 17 1.99940 -10.27372 29(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),145(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),145(v),126(v) 28. RY*( 1) C 1 0.00384 0.88528 29. RY*( 2) C 1 0.00324 0.64937 30. RY*( 3) C 1 0.00182 1.19154 31. RY*( 4) C 1 0.00064 1.18569 32. RY*( 5) C 1 0.00038 1.94416 33. RY*( 6) C 1 0.00037 1.33351 34. RY*( 7) C 1 0.00004 1.99914 35. RY*( 8) C 1 0.00003 4.09627 36. RY*( 9) C 1 0.00001 1.97680 37. RY*( 10) C 1 0.00001 1.99137 38. RY*( 1) H 2 0.00094 0.47823 39. RY*( 2) H 2 0.00005 2.18439 40. RY*( 3) H 2 0.00005 2.16578 41. RY*( 4) H 2 0.00001 2.74346 42. RY*( 1) H 3 0.00094 0.47823 43. RY*( 2) H 3 0.00005 2.18439 44. RY*( 3) H 3 0.00005 2.16578 45. RY*( 4) H 3 0.00001 2.74346 46. RY*( 1) C 4 0.00310 0.67163 47. RY*( 2) C 4 0.00304 0.67762 48. RY*( 3) C 4 0.00137 0.93121 49. RY*( 4) C 4 0.00027 0.82960 50. RY*( 5) C 4 0.00002 1.88643 51. RY*( 6) C 4 0.00001 2.00942 52. RY*( 7) C 4 0.00002 2.09794 53. RY*( 8) C 4 0.00001 1.99175 54. RY*( 9) C 4 0.00001 2.13683 55. RY*( 10) C 4 0.00000 3.86301 56. RY*( 1) H 5 0.00051 0.46156 57. RY*( 2) H 5 0.00006 2.15787 58. RY*( 3) H 5 0.00005 2.14787 59. RY*( 4) H 5 0.00000 2.75748 60. RY*( 1) H 6 0.00046 0.45756 61. RY*( 2) H 6 0.00005 2.15431 62. RY*( 3) H 6 0.00006 2.15937 63. RY*( 4) H 6 0.00000 2.76452 64. RY*( 1) H 7 0.00051 0.46156 65. RY*( 2) H 7 0.00006 2.15787 66. RY*( 3) H 7 0.00005 2.14787 67. RY*( 4) H 7 0.00000 2.75748 68. RY*( 1) C 8 0.00309 0.66729 69. RY*( 2) C 8 0.00283 0.67229 70. RY*( 3) C 8 0.00149 0.89008 71. RY*( 4) C 8 0.00029 0.83125 72. RY*( 5) C 8 0.00001 1.99752 73. RY*( 6) C 8 0.00002 1.92677 74. RY*( 7) C 8 0.00002 2.01099 75. RY*( 8) C 8 0.00002 2.18614 76. RY*( 9) C 8 0.00002 2.07534 77. RY*( 10) C 8 0.00000 3.83411 78. RY*( 1) H 9 0.00048 0.46248 79. RY*( 2) H 9 0.00005 2.16545 80. RY*( 3) H 9 0.00005 2.14716 81. RY*( 4) H 9 0.00000 2.76652 82. RY*( 1) H 10 0.00062 0.50560 83. RY*( 2) H 10 0.00006 2.18106 84. RY*( 3) H 10 0.00005 2.16959 85. RY*( 4) H 10 0.00001 2.75519 86. RY*( 1) H 11 0.00050 0.46296 87. RY*( 2) H 11 0.00005 2.15409 88. RY*( 3) H 11 0.00005 2.15669 89. RY*( 4) H 11 0.00000 2.76597 90. RY*( 1) C 12 0.00309 0.66729 91. RY*( 2) C 12 0.00283 0.67229 92. RY*( 3) C 12 0.00149 0.89008 93. RY*( 4) C 12 0.00029 0.83125 94. RY*( 5) C 12 0.00001 1.99752 95. RY*( 6) C 12 0.00002 1.92677 96. RY*( 7) C 12 0.00002 2.01099 97. RY*( 8) C 12 0.00002 2.18614 98. RY*( 9) C 12 0.00002 2.07534 99. RY*( 10) C 12 0.00000 3.83411 100. RY*( 1) H 13 0.00062 0.50560 101. RY*( 2) H 13 0.00006 2.18106 102. RY*( 3) H 13 0.00005 2.16959 103. RY*( 4) H 13 0.00001 2.75519 104. RY*( 1) H 14 0.00048 0.46248 105. RY*( 2) H 14 0.00005 2.16545 106. RY*( 3) H 14 0.00005 2.14716 107. RY*( 4) H 14 0.00000 2.76652 108. RY*( 1) H 15 0.00050 0.46296 109. RY*( 2) H 15 0.00005 2.15409 110. RY*( 3) H 15 0.00005 2.15669 111. RY*( 4) H 15 0.00000 2.76597 112. RY*( 1) N 16 0.00075 1.51299 113. RY*( 2) N 16 0.00075 1.57190 114. RY*( 3) N 16 0.00068 1.71944 115. RY*( 4) N 16 0.00065 1.94769 116. RY*( 5) N 16 0.00061 1.72995 117. RY*( 6) N 16 0.00057 2.03470 118. RY*( 7) N 16 0.00040 1.26539 119. RY*( 8) N 16 0.00022 1.12447 120. RY*( 9) N 16 0.00021 0.77733 121. RY*( 10) N 16 0.00001 3.81910 122. RY*( 1) C 17 0.01850 0.52131 123. RY*( 2) C 17 0.00266 0.70691 124. RY*( 3) C 17 0.00211 0.69740 125. RY*( 4) C 17 0.00086 0.93527 126. RY*( 5) C 17 0.00009 3.80469 127. RY*( 6) C 17 0.00002 2.61306 128. RY*( 7) C 17 0.00003 1.72126 129. RY*( 8) C 17 0.00001 1.86708 130. RY*( 9) C 17 0.00001 2.16937 131. RY*( 10) C 17 0.00000 1.61528 132. RY*( 1) N 18 0.00222 1.54142 133. RY*( 2) N 18 0.00016 1.12181 134. RY*( 3) N 18 0.00002 0.98134 135. RY*( 4) N 18 0.00000 3.81658 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00001 1.72343 138. RY*( 7) N 18 0.00000 1.59879 139. RY*( 8) N 18 0.00000 1.70781 140. RY*( 9) N 18 0.00000 1.77988 141. RY*( 10) N 18 0.00000 1.65240 142. BD*( 1) C 1 - H 2 0.01270 0.24914 143. BD*( 1) C 1 - H 3 0.01270 0.24914 144. BD*( 1) C 1 - N 16 0.04332 0.01928 145. BD*( 1) C 1 - C 17 0.02336 0.25338 146. BD*( 1) C 4 - H 5 0.00470 0.26294 147. BD*( 1) C 4 - H 6 0.00406 0.26672 148. BD*( 1) C 4 - H 7 0.00470 0.26294 149. BD*( 1) C 4 - N 16 0.01630 0.04342 150. BD*( 1) C 8 - H 9 0.00412 0.26946 151. BD*( 1) C 8 - H 10 0.00556 0.27685 152. BD*( 1) C 8 - H 11 0.00443 0.26685 153. BD*( 1) C 8 - N 16 0.01787 0.04443 154. BD*( 1) C 12 - H 13 0.00556 0.27685 155. BD*( 1) C 12 - H 14 0.00412 0.26946 156. BD*( 1) C 12 - H 15 0.00443 0.26685 157. BD*( 1) C 12 - N 16 0.01787 0.04443 158. BD*( 1) C 17 - N 18 0.00989 0.71767 159. BD*( 2) C 17 - N 18 0.02867 -0.07051 160. BD*( 3) C 17 - N 18 0.01520 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23955 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-277|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|LY2412 |18-Nov-2014|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine scf=conver=9||N(CH3)3(CH2CN)+ population||1,1|C ,0,1.00675473,-0.45760576,0.|H,0,1.3267793,-1.00850925,0.88876747|H,0, 1.3267793,-1.00850925,-0.88876747|C,0,-1.02156193,-1.84471095,0.|H,0,- 0.65801457,-2.3505005,0.89494792|H,0,-2.11111773,-1.82655776,0.|H,0,-0 .65801457,-2.3505005,-0.89494792|C,0,-1.02156193,0.29383861,-1.2374456 2|H,0,-2.11107591,0.28906317,-1.21618242|H,0,-0.64884271,1.31777654,-1 .23349895|H,0,-0.66165674,-0.23605595,-2.11993163|C,0,-1.02156193,0.29 383861,1.23744562|H,0,-0.64884271,1.31777654,1.23349895|H,0,-2.1110759 1,0.28906317,1.21618242|H,0,-0.66165674,-0.23605595,2.11993163|N,0,-0. 51913688,-0.41905361,0.|C,0,1.58117004,0.88453429,0.|N,0,2.01589476,1. 95957374,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-306.3937622|RMSD= 5.097e-010|Dipole=-1.4394535,-1.7524214,0.|Quadrupole=0.2793396,-1.602 7097,1.3233701,-2.8709156,0.,0.|PG=CS [SG(C3H1N2),X(C2H10)]||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 14:43:25 2014.