Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101167/Gau-23713.inp" -scrdir="/home/scan-user-1/run/101167/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23714. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8133814.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=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.66709 -1.19015 0. C 0.6668 1.1903 0.00002 C -0.71691 1.21165 0. C -1.4155 -0.00016 -0.00001 C -0.71659 -1.21183 0. H 1.28578 -2.07932 0.00002 H 2.32592 0.00028 -0.00003 H 1.28524 2.07964 0.00002 H -1.2345 2.16354 0. H -2.50071 -0.00032 0. H -1.234 -2.16382 0.00001 N 1.30899 0.00017 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667088 -1.190151 0.000004 2 6 0 0.666804 1.190299 0.000016 3 6 0 -0.716906 1.211647 -0.000003 4 6 0 -1.415504 -0.000164 -0.000010 5 6 0 -0.716594 -1.211826 0.000005 6 1 0 1.285781 -2.079317 0.000021 7 1 0 2.325918 0.000281 -0.000027 8 1 0 1.285240 2.079644 0.000025 9 1 0 -1.234502 2.163537 -0.000003 10 1 0 -2.500706 -0.000324 0.000003 11 1 0 -1.234002 -2.163818 0.000014 12 7 0 1.308991 0.000167 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.380450 0.000000 3 C 2.772017 1.383875 0.000000 4 C 2.398595 2.398584 1.398758 0.000000 5 C 1.383852 2.772001 2.423474 1.398786 0.000000 6 H 1.083234 3.327690 3.852428 3.408785 2.182211 7 H 2.041775 2.041764 3.275086 3.741422 3.275070 8 H 3.327713 1.083235 2.182203 3.408756 3.852417 9 H 3.855291 2.135921 1.083513 2.171258 3.414865 10 H 3.383875 3.383888 2.156575 1.085202 2.156570 11 H 2.135924 3.855277 3.414843 2.171254 1.083513 12 N 1.352367 1.352338 2.360497 2.724495 2.360492 6 7 8 9 10 6 H 0.000000 7 H 2.325213 0.000000 8 H 4.158961 2.325244 0.000000 9 H 4.934940 4.166086 2.521139 0.000000 10 H 4.319687 4.826624 4.319682 2.507103 0.000000 11 H 2.521199 4.166096 4.934932 4.327355 2.507039 12 N 2.079613 1.016927 2.079613 3.339091 3.809697 11 12 11 H 0.000000 12 N 3.339108 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667088 1.190151 0.000004 2 6 0 -0.666804 -1.190298 0.000016 3 6 0 0.716906 -1.211648 -0.000003 4 6 0 1.415504 0.000164 -0.000010 5 6 0 0.716594 1.211826 0.000005 6 1 0 -1.285781 2.079317 0.000021 7 1 0 -2.325918 -0.000281 -0.000027 8 1 0 -1.285241 -2.079644 0.000025 9 1 0 1.234502 -2.163537 -0.000003 10 1 0 2.500706 0.000323 0.000003 11 1 0 1.234002 2.163818 0.000014 12 7 0 -1.308991 -0.000167 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829631 5.6657613 2.8618812 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891228456 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668073939 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40822 -1.21402 -1.02629 -0.99322 -0.86405 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69952 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57743 -0.57431 -0.50846 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22035 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10518 0.22788 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32157 0.34487 0.36224 0.38381 Alpha virt. eigenvalues -- 0.38782 0.39753 0.40259 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59053 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64883 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76125 0.78771 0.86487 0.90185 0.94544 Alpha virt. eigenvalues -- 0.96117 1.01904 1.05306 1.05612 1.17130 Alpha virt. eigenvalues -- 1.17286 1.19576 1.19723 1.22929 1.27446 Alpha virt. eigenvalues -- 1.49189 1.52416 1.55291 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75806 1.76374 1.76524 1.77667 Alpha virt. eigenvalues -- 1.81694 1.87604 1.91155 2.06878 2.08229 Alpha virt. eigenvalues -- 2.13625 2.15861 2.16483 2.19606 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22533 2.22918 2.26426 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36165 2.39382 2.39826 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60424 2.61722 2.83167 2.85819 Alpha virt. eigenvalues -- 2.90801 3.03108 3.03179 3.04328 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32201 3.75443 3.86416 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13669 4.22309 4.57602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00004 -0.59330 0.79595 -0.00020 -0.00447 2 2S 0.00020 -0.02964 0.03903 -0.00012 -0.00050 3 2PX -0.00017 0.00013 -0.00034 -0.00007 -0.00026 4 2PY -0.00028 0.00070 -0.00082 0.00003 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00029 0.00805 -0.00671 -0.00196 0.00414 7 3PX 0.00028 0.00393 0.00003 -0.00059 0.00142 8 3PY -0.00003 -0.00080 -0.00185 0.00080 -0.00093 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00009 0.00540 -0.00722 0.00006 -0.00034 11 4YY 0.00012 0.00541 -0.00699 0.00001 -0.00014 12 4ZZ -0.00002 0.00567 -0.00788 -0.00004 -0.00005 13 4XY 0.00002 -0.00009 0.00016 -0.00002 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00004 0.79603 0.59319 -0.00020 0.00439 17 2S 0.00020 0.03956 0.02894 -0.00012 0.00049 18 2PX -0.00017 -0.00022 -0.00029 -0.00007 0.00025 19 2PY 0.00028 0.00091 0.00059 -0.00003 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00029 -0.00963 -0.00413 -0.00196 -0.00398 22 3PX 0.00028 -0.00376 0.00115 -0.00059 -0.00135 23 3PY 0.00003 -0.00024 0.00200 -0.00080 -0.00087 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00009 -0.00724 -0.00537 0.00006 0.00033 26 4YY 0.00012 -0.00719 -0.00515 0.00001 0.00014 27 4ZZ -0.00002 -0.00769 -0.00593 -0.00004 0.00004 28 4XY -0.00002 -0.00013 -0.00013 0.00002 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00469 0.00348 0.02690 -0.69531 32 2S 0.00009 -0.00010 0.00012 0.00081 -0.03484 33 2PX 0.00003 0.00022 0.00026 -0.00013 0.00023 34 2PY 0.00000 0.00003 0.00000 -0.00030 -0.00030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00038 0.00435 -0.00096 0.00691 0.01054 37 3PX 0.00014 -0.00317 0.00010 -0.00033 -0.00099 38 3PY -0.00029 -0.00050 -0.00168 0.00355 0.00195 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00008 -0.00032 -0.00031 -0.00060 0.00638 41 4YY -0.00004 -0.00028 -0.00023 -0.00070 0.00647 42 4ZZ 0.00000 -0.00014 -0.00007 -0.00045 0.00670 43 4XY 0.00006 -0.00001 0.00003 -0.00013 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00002 0.99208 -0.00036 47 2S -0.00001 -0.00005 -0.00037 0.04947 -0.00003 48 2PX 0.00000 0.00000 0.00003 -0.00042 0.00000 49 2PY 0.00000 0.00007 -0.00001 0.00000 -0.00036 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00043 0.00043 0.00292 -0.01749 0.00013 52 3PX -0.00024 -0.00027 -0.00186 0.00432 -0.00006 53 3PY 0.00000 -0.00141 0.00021 0.00000 0.00221 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00002 0.00013 -0.00910 0.00000 56 4YY -0.00001 0.00002 0.00011 -0.00907 0.00000 57 4ZZ 0.00000 -0.00002 -0.00011 -0.00952 0.00000 58 4XY 0.00000 0.00009 -0.00001 0.00000 0.00015 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00350 0.00468 0.02690 0.70861 62 2S 0.00009 0.00013 0.00009 0.00081 0.03551 63 2PX 0.00003 -0.00014 0.00031 -0.00013 -0.00024 64 2PY 0.00000 0.00003 -0.00001 0.00030 -0.00030 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00444 0.00032 0.00691 -0.01087 67 3PX 0.00014 0.00307 -0.00081 -0.00033 0.00104 68 3PY 0.00029 0.00000 0.00175 -0.00355 0.00204 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00008 0.00022 -0.00039 -0.00060 -0.00650 71 4YY -0.00004 0.00020 -0.00031 -0.00070 -0.00660 72 4ZZ 0.00000 0.00011 -0.00011 -0.00045 -0.00683 73 4XY -0.00006 -0.00002 -0.00003 0.00013 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00003 0.00043 -0.00024 -0.00002 0.00000 77 2S 0.00011 0.00001 0.00215 -0.00008 0.00022 78 3PX 0.00000 -0.00005 -0.00001 0.00003 0.00003 79 3PY 0.00008 -0.00016 0.00015 0.00000 -0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00032 -0.00001 -0.00010 0.00003 0.00000 82 2S -0.00062 -0.00007 -0.00047 0.00005 0.00000 83 3PX 0.00003 0.00003 0.00020 0.00001 0.00000 84 3PY 0.00000 -0.00023 0.00003 0.00000 0.00006 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00003 -0.00048 -0.00011 -0.00002 0.00000 87 2S 0.00011 0.00060 0.00206 -0.00008 -0.00020 88 3PX 0.00000 0.00005 -0.00002 0.00003 -0.00003 89 3PY -0.00008 -0.00019 -0.00010 0.00000 -0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00005 -0.00007 0.00004 0.00033 92 2S -0.00011 0.00010 -0.00047 0.00072 -0.00066 93 3PX 0.00000 0.00002 -0.00004 -0.00005 -0.00005 94 3PY 0.00002 0.00009 0.00007 0.00006 0.00012 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 97 2S 0.00005 0.00009 0.00063 0.00081 0.00001 98 3PX 0.00000 0.00000 0.00002 0.00019 0.00000 99 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00003 -0.00008 0.00004 -0.00034 102 2S -0.00011 -0.00023 -0.00042 0.00072 0.00066 103 3PX 0.00000 -0.00003 -0.00004 -0.00005 0.00006 104 3PY -0.00002 0.00007 -0.00009 -0.00006 0.00012 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.99262 -0.00003 -0.00021 -0.00004 0.00000 107 2S 0.03486 0.00003 0.00023 -0.00017 0.00000 108 2PX 0.00004 0.00000 -0.00003 -0.00003 0.00000 109 2PY 0.00000 0.00014 -0.00002 0.00000 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00422 -0.00014 -0.00093 0.00161 -0.00006 112 3PX -0.00022 -0.00031 -0.00210 0.00062 -0.00002 113 3PY 0.00000 0.00258 -0.00038 0.00000 -0.00053 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00843 -0.00007 -0.00048 -0.00008 0.00000 116 4YY -0.00847 -0.00014 -0.00096 -0.00005 0.00000 117 4ZZ -0.00843 0.00003 0.00021 -0.00009 0.00000 118 4XY 0.00000 0.00037 -0.00005 0.00000 0.00006 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.40822 -1.21402 -1.02629 -0.99322 -0.86405 1 1 C 1S -0.00435 -0.08477 -0.02868 -0.12908 0.08474 2 2S -0.00066 0.16816 0.05603 0.26512 -0.17793 3 2PX -0.00029 -0.03444 0.10839 0.02220 -0.08860 4 2PY -0.00002 -0.10230 0.02392 -0.02752 -0.03080 5 2PZ 0.00000 0.00000 0.00000 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0.78620 19 2PY 0.71278 20 2PZ 0.54812 21 3S 0.38606 22 3PX 0.19901 23 3PY 0.11012 24 3PZ 0.34478 25 4XX 0.00155 26 4YY 0.00198 27 4ZZ -0.02558 28 4XY 0.01980 29 4XZ 0.00668 30 4YZ 0.00630 31 3 C 1S 1.99192 32 2S 0.71805 33 2PX 0.75380 34 2PY 0.77758 35 2PZ 0.55021 36 3S 0.53748 37 3PX 0.15724 38 3PY 0.23985 39 3PZ 0.38291 40 4XX 0.00087 41 4YY 0.00228 42 4ZZ -0.02447 43 4XY 0.01058 44 4XZ 0.00403 45 4YZ 0.00312 46 4 C 1S 1.99196 47 2S 0.73011 48 2PX 0.78440 49 2PY 0.76741 50 2PZ 0.49068 51 3S 0.51121 52 3PX 0.23859 53 3PY 0.15093 54 3PZ 0.34589 55 4XX 0.00148 56 4YY 0.00056 57 4ZZ -0.02453 58 4XY 0.01170 59 4XZ 0.00282 60 4YZ 0.00532 61 5 C 1S 1.99192 62 2S 0.71805 63 2PX 0.75381 64 2PY 0.77757 65 2PZ 0.55020 66 3S 0.53748 67 3PX 0.15721 68 3PY 0.23989 69 3PZ 0.38291 70 4XX 0.00087 71 4YY 0.00227 72 4ZZ -0.02447 73 4XY 0.01058 74 4XZ 0.00403 75 4YZ 0.00312 76 6 H 1S 0.52516 77 2S 0.25050 78 3PX 0.00368 79 3PY 0.00689 80 3PZ 0.00234 81 7 H 1S 0.50272 82 2S 0.13005 83 3PX 0.01615 84 3PY 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-0.027776 -0.027777 0.003910 -0.000052 0.003910 -0.004808 8 H 0.003085 0.382042 -0.024924 0.003233 0.000146 -0.000135 9 H 0.000292 -0.034471 0.384676 -0.026764 0.003881 0.000009 10 H 0.004485 0.004485 -0.034065 0.381156 -0.034065 -0.000107 11 H -0.034470 0.000292 0.003881 -0.026765 0.384676 -0.003080 12 N 0.360879 0.360894 -0.013241 -0.042675 -0.013242 -0.040609 7 8 9 10 11 12 1 C -0.027776 0.003085 0.000292 0.004485 -0.034470 0.360879 2 C -0.027777 0.382042 -0.034471 0.004485 0.000292 0.360894 3 C 0.003910 -0.024924 0.384676 -0.034065 0.003881 -0.013241 4 C -0.000052 0.003233 -0.026764 0.381156 -0.026765 -0.042675 5 C 0.003910 0.000146 0.003881 -0.034065 0.384676 -0.013242 6 H -0.004808 -0.000135 0.000009 -0.000107 -0.003080 -0.040609 7 H 0.358390 -0.004808 -0.000105 0.000013 -0.000105 0.357160 8 H -0.004808 0.473716 -0.003080 -0.000107 0.000009 -0.040608 9 H -0.000105 -0.003080 0.487330 -0.004562 -0.000109 0.003386 10 H 0.000013 -0.000107 -0.004562 0.496705 -0.004563 -0.000012 11 H -0.000105 0.000009 -0.000109 -0.004563 0.487330 0.003386 12 N 0.357160 -0.040608 0.003386 -0.000012 0.003386 6.537147 Mulliken charges: 1 1 C 0.178644 2 C 0.178654 3 C -0.105441 4 C -0.008529 5 C -0.105443 6 H 0.211429 7 H 0.342049 8 H 0.211431 9 H 0.189517 10 H 0.190638 11 H 0.189518 12 N -0.472466 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390073 2 C 0.390085 3 C 0.084076 4 C 0.182108 5 C 0.084074 12 N -0.130417 Electronic spatial extent (au): = 433.1657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8728 Y= -0.0003 Z= 0.0000 Tot= 1.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7632 YY= -20.5242 ZZ= -35.4045 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4674 YY= 3.7064 ZZ= -11.1739 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2136 YYY= -0.0017 ZZZ= 0.0000 XYY= -2.8390 XXY= -0.0004 XXZ= -0.0002 XZZ= -1.7584 YZZ= -0.0003 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6017 YYYY= -204.3942 ZZZZ= -34.0055 XXXY= 0.0031 XXXZ= 0.0008 YYYX= 0.0016 YYYZ= 0.0002 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -64.6972 XXZZ= -51.4841 YYZZ= -53.7617 XXYZ= 0.0001 YYXZ= -0.0002 ZZXY= 0.0005 N-N= 2.159891228456D+02 E-N=-9.985014530343D+02 KE= 2.461911188701D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636902 21.955750 2 O -10.458061 15.881356 3 O -10.458050 15.880068 4 O -10.418080 15.880704 5 O -10.408229 15.879624 6 O -10.408215 15.881303 7 O -1.214015 1.925825 8 O -1.026292 1.624800 9 O -0.993217 1.710514 10 O -0.864051 1.613219 11 O -0.859822 1.633172 12 O -0.790107 1.277367 13 O -0.705950 1.536497 14 O -0.699522 1.384885 15 O -0.665894 1.246216 16 O -0.650842 1.253538 17 O -0.640638 1.272484 18 O -0.577426 1.412653 19 O -0.574306 1.435297 20 O -0.508465 1.240221 21 O -0.478855 1.170066 22 V -0.258401 1.578127 23 V -0.220349 1.413750 24 V -0.128169 1.051202 25 V -0.073171 1.755260 26 V -0.059814 1.099669 27 V -0.043430 1.025833 28 V -0.035300 1.469603 29 V -0.004949 1.369999 30 V 0.012019 1.303648 31 V 0.061338 1.531574 32 V 0.081762 1.730417 33 V 0.099275 1.592497 34 V 0.105182 1.609193 35 V 0.227882 1.389515 36 V 0.253589 1.889928 37 V 0.310497 1.989844 38 V 0.321571 2.108665 39 V 0.344873 2.347462 40 V 0.362240 2.141613 41 V 0.383808 1.979105 42 V 0.387824 2.139354 43 V 0.397527 2.044984 44 V 0.402586 2.230838 45 V 0.410206 2.004472 46 V 0.431177 2.384944 47 V 0.457040 2.143264 48 V 0.490036 2.277544 49 V 0.590526 2.572868 50 V 0.605656 2.748908 51 V 0.611281 2.489839 52 V 0.622636 2.474288 53 V 0.632041 2.556605 54 V 0.648826 2.414739 55 V 0.703549 2.649158 56 V 0.718900 2.443791 57 V 0.761249 2.395638 58 V 0.787712 2.633188 59 V 0.864868 2.103468 60 V 0.901847 2.262702 61 V 0.945440 2.191001 62 V 0.961173 2.311380 63 V 1.019041 2.410583 64 V 1.053061 2.375051 65 V 1.056117 2.390350 66 V 1.171296 2.512599 67 V 1.172858 2.514228 68 V 1.195756 2.565221 69 V 1.197227 2.560602 70 V 1.229295 2.504666 71 V 1.274463 2.701016 72 V 1.491894 2.802324 73 V 1.524157 2.923506 74 V 1.552910 3.146900 75 V 1.679508 3.315534 76 V 1.681503 3.307564 77 V 1.745861 3.336539 78 V 1.758057 3.035013 79 V 1.763739 3.217315 80 V 1.765244 3.038503 81 V 1.776672 3.354643 82 V 1.816937 2.999388 83 V 1.876036 3.521777 84 V 1.911549 3.632643 85 V 2.068779 3.530564 86 V 2.082291 3.568470 87 V 2.136245 3.542397 88 V 2.158612 3.273325 89 V 2.164834 3.581234 90 V 2.196062 3.329214 91 V 2.201694 3.534395 92 V 2.208058 3.340140 93 V 2.225333 3.616048 94 V 2.229177 3.866016 95 V 2.264265 4.057167 96 V 2.264836 3.995332 97 V 2.279273 3.955656 98 V 2.361652 3.924898 99 V 2.393821 3.605643 100 V 2.398259 3.621989 101 V 2.453110 3.968639 102 V 2.575831 3.863449 103 V 2.604243 4.211336 104 V 2.617221 4.348613 105 V 2.831665 4.508617 106 V 2.858187 4.520396 107 V 2.908009 5.108374 108 V 3.031077 5.214332 109 V 3.031788 4.841046 110 V 3.043280 4.924681 111 V 3.171941 5.103541 112 V 3.283493 5.580585 113 V 3.322013 5.440658 114 V 3.754427 6.116450 115 V 3.864162 10.122434 116 V 3.948384 10.123448 117 V 3.982416 10.170746 118 V 4.136692 9.764106 119 V 4.223089 9.848892 120 V 4.576019 9.877957 Total kinetic energy from orbitals= 2.461911188701D+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: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.32287 2 C 1 S Val( 2S) 0.95220 -0.40570 3 C 1 S Ryd( 3S) 0.00159 0.76056 4 C 1 S Ryd( 4S) 0.00008 3.79146 5 C 1 px Val( 2p) 1.07431 -0.26273 6 C 1 px Ryd( 3p) 0.00665 0.53555 7 C 1 py Val( 2p) 0.99142 -0.24981 8 C 1 py Ryd( 3p) 0.00563 0.70080 9 C 1 pz Val( 2p) 0.89275 -0.33293 10 C 1 pz Ryd( 3p) 0.00124 0.38492 11 C 1 dxy Ryd( 3d) 0.00123 2.34518 12 C 1 dxz Ryd( 3d) 0.00068 1.70625 13 C 1 dyz Ryd( 3d) 0.00081 1.69424 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.23912 15 C 1 dz2 Ryd( 3d) 0.00043 2.12807 16 C 2 S Cor( 1S) 1.99918 -10.32287 17 C 2 S Val( 2S) 0.95220 -0.40570 18 C 2 S Ryd( 3S) 0.00159 0.76057 19 C 2 S Ryd( 4S) 0.00008 3.79143 20 C 2 px Val( 2p) 1.07421 -0.26272 21 C 2 px Ryd( 3p) 0.00665 0.53542 22 C 2 py Val( 2p) 0.99152 -0.24982 23 C 2 py Ryd( 3p) 0.00563 0.70091 24 C 2 pz Val( 2p) 0.89272 -0.33293 25 C 2 pz Ryd( 3p) 0.00124 0.38492 26 C 2 dxy Ryd( 3d) 0.00123 2.34511 27 C 2 dxz Ryd( 3d) 0.00068 1.70625 28 C 2 dyz Ryd( 3d) 0.00081 1.69424 29 C 2 dx2y2 Ryd( 3d) 0.00083 2.23919 30 C 2 dz2 Ryd( 3d) 0.00043 2.12806 31 C 3 S Cor( 1S) 1.99912 -10.26445 32 C 3 S Val( 2S) 0.98866 -0.39724 33 C 3 S Ryd( 3S) 0.00068 0.97785 34 C 3 S Ryd( 4S) 0.00002 3.85858 35 C 3 px Val( 2p) 1.08631 -0.25538 36 C 3 px Ryd( 3p) 0.00477 0.60324 37 C 3 py Val( 2p) 1.19947 -0.26451 38 C 3 py Ryd( 3p) 0.00507 0.82207 39 C 3 pz Val( 2p) 0.95415 -0.31078 40 C 3 pz Ryd( 3p) 0.00024 0.42472 41 C 3 dxy Ryd( 3d) 0.00052 2.32711 42 C 3 dxz Ryd( 3d) 0.00040 1.72392 43 C 3 dyz Ryd( 3d) 0.00046 1.69919 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.29264 45 C 3 dz2 Ryd( 3d) 0.00039 2.13837 46 C 4 S Cor( 1S) 1.99913 -10.27365 47 C 4 S Val( 2S) 0.99094 -0.39717 48 C 4 S Ryd( 3S) 0.00058 0.96777 49 C 4 S Ryd( 4S) 0.00003 3.85150 50 C 4 px Val( 2p) 1.22952 -0.26778 51 C 4 px Ryd( 3p) 0.00616 0.92303 52 C 4 py Val( 2p) 1.04571 -0.24041 53 C 4 py Ryd( 3p) 0.00423 0.50533 54 C 4 pz Val( 2p) 0.84325 -0.30727 55 C 4 pz Ryd( 3p) 0.00009 0.42492 56 C 4 dxy Ryd( 3d) 0.00070 2.23428 57 C 4 dxz Ryd( 3d) 0.00049 1.68094 58 C 4 dyz Ryd( 3d) 0.00046 1.72787 59 C 4 dx2y2 Ryd( 3d) 0.00074 2.35893 60 C 4 dz2 Ryd( 3d) 0.00038 2.13867 61 C 5 S Cor( 1S) 1.99912 -10.26445 62 C 5 S Val( 2S) 0.98866 -0.39724 63 C 5 S Ryd( 3S) 0.00068 0.97782 64 C 5 S Ryd( 4S) 0.00002 3.85860 65 C 5 px Val( 2p) 1.08629 -0.25538 66 C 5 px Ryd( 3p) 0.00477 0.60317 67 C 5 py Val( 2p) 1.19949 -0.26452 68 C 5 py Ryd( 3p) 0.00507 0.82214 69 C 5 pz Val( 2p) 0.95415 -0.31078 70 C 5 pz Ryd( 3p) 0.00024 0.42472 71 C 5 dxy Ryd( 3d) 0.00052 2.32708 72 C 5 dxz Ryd( 3d) 0.00040 1.72394 73 C 5 dyz Ryd( 3d) 0.00046 1.69916 74 C 5 dx2y2 Ryd( 3d) 0.00075 2.29267 75 C 5 dz2 Ryd( 3d) 0.00039 2.13836 76 H 6 S Val( 1S) 0.71397 -0.09384 77 H 6 S Ryd( 2S) 0.00053 0.36561 78 H 6 px Ryd( 2p) 0.00015 2.46352 79 H 6 py Ryd( 2p) 0.00034 2.67537 80 H 6 pz Ryd( 2p) 0.00008 2.02041 81 H 7 S Val( 1S) 0.51475 -0.05940 82 H 7 S Ryd( 2S) 0.00143 0.36259 83 H 7 px Ryd( 2p) 0.00062 2.82969 84 H 7 py Ryd( 2p) 0.00013 2.31334 85 H 7 pz Ryd( 2p) 0.00027 2.02720 86 H 8 S Val( 1S) 0.71397 -0.09384 87 H 8 S Ryd( 2S) 0.00053 0.36561 88 H 8 px Ryd( 2p) 0.00015 2.46338 89 H 8 py Ryd( 2p) 0.00034 2.67551 90 H 8 pz Ryd( 2p) 0.00008 2.02041 91 H 9 S Val( 1S) 0.70179 -0.06342 92 H 9 S Ryd( 2S) 0.00048 0.39261 93 H 9 px Ryd( 2p) 0.00014 2.45244 94 H 9 py Ryd( 2p) 0.00033 2.72980 95 H 9 pz Ryd( 2p) 0.00008 2.04666 96 H 10 S Val( 1S) 0.70718 -0.06361 97 H 10 S Ryd( 2S) 0.00057 0.39413 98 H 10 px Ryd( 2p) 0.00044 2.84070 99 H 10 py Ryd( 2p) 0.00005 2.34667 100 H 10 pz Ryd( 2p) 0.00006 2.04420 101 H 11 S Val( 1S) 0.70179 -0.06342 102 H 11 S Ryd( 2S) 0.00048 0.39262 103 H 11 px Ryd( 2p) 0.00014 2.45236 104 H 11 py Ryd( 2p) 0.00033 2.72988 105 H 11 pz Ryd( 2p) 0.00008 2.04666 106 N 12 S Cor( 1S) 1.99937 -14.46170 107 N 12 S Val( 2S) 1.25146 -0.77662 108 N 12 S Ryd( 3S) 0.00022 1.20568 109 N 12 S Ryd( 4S) 0.00002 3.75695 110 N 12 px Val( 2p) 1.44558 -0.49499 111 N 12 px Ryd( 3p) 0.00381 1.17308 112 N 12 py Val( 2p) 1.31862 -0.48422 113 N 12 py Ryd( 3p) 0.00179 0.84384 114 N 12 pz Val( 2p) 1.45190 -0.48744 115 N 12 pz Ryd( 3p) 0.00050 0.55153 116 N 12 dxy Ryd( 3d) 0.00052 2.31727 117 N 12 dxz Ryd( 3d) 0.00030 1.64975 118 N 12 dyz Ryd( 3d) 0.00089 1.70897 119 N 12 dx2y2 Ryd( 3d) 0.00072 2.47595 120 N 12 dz2 Ryd( 3d) 0.00052 2.10537 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07099 1.99918 3.91068 0.01916 5.92901 C 2 0.07101 1.99918 3.91066 0.01916 5.92899 C 3 -0.24103 1.99912 4.22859 0.01331 6.24103 C 4 -0.12242 1.99913 4.10943 0.01386 6.12242 C 5 -0.24102 1.99912 4.22859 0.01331 6.24102 H 6 0.28493 0.00000 0.71397 0.00110 0.71507 H 7 0.48278 0.00000 0.51475 0.00246 0.51722 H 8 0.28493 0.00000 0.71397 0.00110 0.71507 H 9 0.29718 0.00000 0.70179 0.00103 0.70282 H 10 0.29169 0.00000 0.70718 0.00113 0.70831 H 11 0.29719 0.00000 0.70179 0.00103 0.70281 N 12 -0.47623 1.99937 5.46756 0.00929 7.47623 ======================================================================= * Total * 1.00000 11.99510 29.90895 0.09595 42.00000 Natural Population -------------------------------------------------------- Core 11.99510 ( 99.9592% of 12) Valence 29.90895 ( 99.6965% of 30) Natural Minimal Basis 41.90405 ( 99.7716% of 42) Natural Rydberg Basis 0.09595 ( 0.2284% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 2 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.24)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.51) H 8 1S( 0.71) H 9 1S( 0.70) H 10 1S( 0.71) H 11 1S( 0.70) N 12 [core]2S( 1.25)2p( 4.22)3p( 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 39.15208 2.84792 6 12 0 3 3 3 0.47 2(2) 1.90 39.15208 2.84792 6 12 0 3 3 3 0.47 3(1) 1.80 39.52445 2.47555 6 13 0 2 2 3 0.47 4(2) 1.80 39.52441 2.47559 6 13 0 2 2 3 0.47 5(1) 1.70 39.52445 2.47555 6 13 0 2 2 3 0.47 6(2) 1.70 39.52441 2.47559 6 13 0 2 2 3 0.47 7(1) 1.60 40.47143 1.52857 6 14 0 1 1 3 0.41 8(2) 1.60 40.47143 1.52857 6 14 0 1 1 3 0.41 9(1) 1.50 39.45929 2.54071 6 14 0 1 2 5 0.74 10(2) 1.50 40.77821 1.22179 6 15 0 0 0 3 0.47 11(3) 1.50 39.76593 2.23407 6 15 0 0 1 5 0.74 12(4) 1.50 40.77821 1.22179 6 15 0 0 0 3 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99512 ( 99.959% of 12) Valence Lewis 28.78309 ( 95.944% of 30) ================== ============================ Total Lewis 40.77821 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16105 ( 2.764% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22179 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98297) BD ( 1) C 1 - C 5 ( 50.42%) 0.7100* C 1 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.7832 0.0046 0.0142 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 ( 49.58%) 0.7042* C 5 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 -0.8145 -0.0194 -0.0009 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 2. (1.61444) BD ( 2) C 1 - C 5 ( 47.77%) 0.6912* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0175 0.0000 0.0196 -0.0153 0.0000 0.0000 ( 52.23%) 0.7227* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0068 0.0000 -0.0191 -0.0159 0.0000 0.0000 3. (1.98154) BD ( 1) C 1 - H 6 ( 64.26%) 0.8016* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 -0.4695 0.0193 0.6664 -0.0183 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 35.74%) 0.5978* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 -0.0209 0.0000 4. (1.98861) BD ( 1) C 1 - N 12 ( 36.68%) 0.6057* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 -0.4041 -0.0563 -0.7417 -0.0277 0.0000 0.0000 0.0251 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.3658 -0.0187 0.7070 0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 5. (1.98297) BD ( 1) C 2 - C 3 ( 50.42%) 0.7100* C 2 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.7832 0.0046 -0.0140 -0.0331 0.0000 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0095 ( 49.58%) 0.7042* C 3 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 -0.8145 -0.0194 0.0007 -0.0320 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0179 -0.0119 6. (1.98154) BD ( 1) C 2 - H 8 ( 64.26%) 0.8016* C 2 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.4693 -0.0193 0.6665 -0.0183 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0019 0.0092 ( 35.74%) 0.5978* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 -0.0209 0.0000 7. (1.98861) BD ( 1) C 2 - N 12 ( 36.68%) 0.6057* C 2 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 -0.4043 -0.0563 0.7416 0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.3660 -0.0186 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 8. (1.82447) BD ( 2) C 2 - N 12 ( 28.55%) 0.5343* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 0.0000 0.0000 ( 71.45%) 0.8453* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 9. (1.98249) BD ( 1) C 3 - C 4 ( 50.26%) 0.7089* C 3 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.4184 0.0371 0.6898 -0.0068 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0118 -0.0115 ( 49.74%) 0.7053* C 4 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 -0.3934 0.0234 -0.7064 -0.0290 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0060 -0.0113 10. (1.54880) BD ( 2) C 3 - C 4 ( 54.27%) 0.7367* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 -0.0086 0.0228 0.0000 0.0000 ( 45.73%) 0.6762* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 -0.0241 -0.0101 0.0000 0.0000 11. (1.97822) BD ( 1) C 3 - H 9 ( 64.83%) 0.8052* C 3 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 -0.3989 0.0072 0.7228 -0.0181 0.0000 0.0000 0.0109 0.0000 0.0000 0.0085 0.0099 ( 35.17%) 0.5930* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 -0.0208 0.0000 12. (1.98249) BD ( 1) C 4 - C 5 ( 49.74%) 0.7053* C 4 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 -0.3935 0.0234 0.7063 0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 50.26%) 0.7089* C 5 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.4185 0.0371 -0.6897 0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 13. (1.98141) BD ( 1) C 4 - H 10 ( 64.64%) 0.8040* C 4 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) -0.0003 0.5573 0.0131 -0.0007 0.8298 -0.0198 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0101 ( 35.36%) 0.5947* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0242 0.0000 0.0000 14. (1.97822) BD ( 1) C 5 - H 11 ( 64.83%) 0.8052* C 5 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.3987 -0.0072 0.7229 -0.0181 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0085 -0.0099 ( 35.17%) 0.5930* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 -0.0208 0.0000 15. (1.98629) BD ( 1) H 7 - N 12 ( 25.41%) 0.5041* H 7 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0064 -0.0342 0.0000 0.0000 ( 74.59%) 0.8637* N 12 s( 26.81%)p 2.73( 73.16%)d 0.00( 0.02%) 0.0002 -0.5178 -0.0066 0.0013 0.8553 -0.0091 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0106 16. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 17. (1.99918) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 18. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 19. (1.99914) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99913) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (1.99937) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 22. (0.00574) RY*( 1) C 1 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0180 0.0048 -0.0160 -0.7470 0.0406 0.5973 0.0000 0.0000 0.2478 0.0000 0.0000 0.1460 0.0120 23. (0.00270) RY*( 2) C 1 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0919 -0.0129 -0.0440 0.6332 -0.0409 0.7523 0.0000 0.0000 0.1246 0.0000 0.0000 -0.0562 0.0440 24. (0.00186) RY*( 3) C 1 s( 0.00%)p 1.00( 52.32%)d 0.91( 47.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7232 0.0000 -0.4984 -0.4780 0.0000 0.0000 25. (0.00044) RY*( 4) C 1 s( 86.29%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0580 -0.0431 -0.0073 0.0000 0.0001 -0.3165 0.0001 0.0000 0.1593 0.0788 26. (0.00038) RY*( 5) C 1 s( 0.00%)p 1.00( 38.07%)d 1.63( 61.93%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6170 0.0000 -0.7772 -0.1231 0.0001 0.0000 27. (0.00020) RY*( 6) C 1 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2760 0.1219 0.0252 -0.0929 0.0186 -0.0755 0.0000 0.0000 0.3877 0.0000 0.0000 -0.8596 -0.0665 28. (0.00007) RY*( 7) C 1 s( 79.27%)p 0.02( 1.30%)d 0.24( 19.42%) 29. (0.00002) RY*( 8) C 1 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 31. (0.00001) RY*(10) C 1 s( 5.05%)p 0.12( 0.60%)d18.66( 94.35%) 32. (0.00574) RY*( 1) C 2 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0180 0.0048 -0.0159 -0.7469 -0.0406 -0.5975 0.0000 0.0000 -0.2477 0.0000 0.0000 0.1462 0.0121 33. (0.00295) RY*( 2) C 2 s( 0.00%)p 1.00( 52.64%)d 0.90( 47.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.7247 0.0000 -0.4968 0.4762 0.0000 0.0000 34. (0.00270) RY*( 3) C 2 s( 0.89%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0920 -0.0130 -0.0440 0.6334 0.0408 -0.7521 0.0000 0.0000 -0.1246 0.0000 0.0000 -0.0562 0.0440 35. (0.00044) RY*( 4) C 2 s( 86.28%)p 0.01( 0.54%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0581 0.0431 0.0073 0.0000 0.0001 0.3166 0.0001 0.0000 0.1592 0.0788 36. (0.00036) RY*( 5) C 2 s( 0.00%)p 1.00( 37.86%)d 1.64( 62.14%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6153 0.0000 -0.7785 0.1238 0.0000 0.0000 37. (0.00020) RY*( 6) C 2 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1219 0.0252 -0.0930 -0.0186 0.0754 0.0000 0.0000 -0.3881 0.0000 0.0000 -0.8594 -0.0665 38. (0.00007) RY*( 7) C 2 s( 79.27%)p 0.02( 1.30%)d 0.25( 19.42%) 39. (0.00002) RY*( 8) C 2 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 41. (0.00001) RY*(10) C 2 s( 5.06%)p 0.12( 0.60%)d18.66( 94.35%) 42. (0.00470) RY*( 1) C 3 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0091 0.5677 -0.0329 -0.7788 0.0000 0.0000 0.1934 0.0000 0.0000 0.1550 0.0192 43. (0.00237) RY*( 2) C 3 s( 0.07%)p99.99( 99.16%)d10.29( 0.77%) 0.0000 -0.0020 0.0204 -0.0180 0.0387 -0.8039 0.0137 -0.5862 0.0000 0.0000 0.0491 0.0000 0.0000 -0.0721 -0.0077 44. (0.00036) RY*( 3) C 3 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0329 0.0000 0.8028 0.5954 0.0000 0.0000 45. (0.00023) RY*( 4) C 3 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0688 -0.0216 0.0232 0.0134 0.0385 0.0000 -0.0002 -0.0447 0.0001 0.0000 -0.3670 0.0016 46. (0.00019) RY*( 5) C 3 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9222 0.0000 -0.2540 0.2915 -0.0001 0.0000 47. (0.00007) RY*( 6) C 3 s( 12.04%)p 0.14( 1.66%)d 7.17( 86.30%) 48. (0.00004) RY*( 7) C 3 s( 36.08%)p 0.03( 1.20%)d 1.74( 62.71%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 50. (0.00001) RY*( 9) C 3 s( 9.46%)p 0.50( 4.76%)d 9.07( 85.78%) 51. (0.00001) RY*(10) C 3 s( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 52. (0.00524) RY*( 1) C 4 s( 1.27%)p72.31( 91.67%)d 5.57( 7.06%) 0.0000 -0.0145 0.1099 0.0199 0.0361 0.9568 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.2641 0.0286 53. (0.00270) RY*( 2) C 4 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0382 0.9935 0.0000 0.0000 0.1070 0.0000 0.0000 0.0000 0.0000 54. (0.00055) RY*( 3) C 4 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0158 0.0000 0.0078 0.9998 0.0000 0.0000 55. (0.00015) RY*( 4) C 4 s( 91.71%)p 0.00( 0.24%)d 0.09( 8.05%) 0.0000 0.0053 0.9531 0.0931 -0.0228 -0.0434 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.2560 0.1224 56. (0.00010) RY*( 5) C 4 s( 0.00%)p 1.00( 1.20%)d82.27( 98.80%) 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 58. (0.00005) RY*( 7) C 4 s( 55.87%)p 0.02( 1.03%)d 0.77( 43.09%) 59. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 21.31%)d 3.69( 78.69%) 60. (0.00001) RY*( 9) C 4 s( 30.06%)p 0.21( 6.18%)d 2.12( 63.76%) 61. (0.00001) RY*(10) C 4 s( 21.12%)p 0.04( 0.91%)d 3.69( 77.97%) 62. (0.00470) RY*( 1) C 5 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0091 0.5676 0.0329 0.7789 0.0000 0.0000 -0.1934 0.0000 0.0000 0.1551 0.0192 63. (0.00237) RY*( 2) C 5 s( 0.07%)p99.99( 99.16%)d10.32( 0.77%) 0.0000 -0.0020 0.0204 -0.0180 0.0387 -0.8040 -0.0137 0.5861 0.0000 0.0000 -0.0492 0.0000 0.0000 -0.0721 -0.0077 64. (0.00036) RY*( 3) C 5 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0808 0.0000 0.8279 -0.5551 0.0000 0.0000 65. (0.00023) RY*( 4) C 5 s( 86.06%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9251 0.0688 -0.0216 0.0232 -0.0134 -0.0385 0.0000 -0.0001 0.0445 0.0000 0.0000 -0.3670 0.0016 66. (0.00020) RY*( 5) C 5 s( 0.00%)p 1.00( 84.51%)d 0.18( 15.49%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9193 0.0000 -0.1533 -0.3625 -0.0001 0.0000 67. (0.00007) RY*( 6) C 5 s( 12.04%)p 0.14( 1.66%)d 7.17( 86.30%) 68. (0.00004) RY*( 7) C 5 s( 36.09%)p 0.03( 1.20%)d 1.74( 62.71%) 69. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 70. (0.00001) RY*( 9) C 5 s( 9.45%)p 0.50( 4.76%)d 9.07( 85.79%) 71. (0.00001) RY*(10) C 5 s( 55.49%)p 0.00( 0.05%)d 0.80( 44.46%) 72. (0.00053) RY*( 1) H 6 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0251 0.0681 0.0000 73. (0.00008) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00003) RY*( 3) H 6 s( 0.06%)p99.99( 99.94%) 75. (0.00001) RY*( 4) H 6 s( 0.53%)p99.99( 99.47%) 76. (0.00145) RY*( 1) H 7 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 -0.0058 0.0000 0.0000 77. (0.00027) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 78. (0.00013) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 1.0000 0.0000 79. (0.00001) RY*( 4) H 7 s( 0.12%)p99.99( 99.88%) 80. (0.00053) RY*( 1) H 8 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0251 -0.0682 0.0000 81. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 83. (0.00001) RY*( 4) H 8 s( 0.53%)p99.99( 99.47%) 84. (0.00048) RY*( 1) H 9 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0266 -0.0063 0.0000 85. (0.00008) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 9 s( 0.05%)p99.99( 99.95%) 87. (0.00001) RY*( 4) H 9 s( 0.08%)p99.99( 99.92%) 88. (0.00058) RY*( 1) H 10 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0311 0.0000 0.0000 89. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*( 4) H 10 s( 0.16%)p99.99( 99.84%) 92. (0.00048) RY*( 1) H 11 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0266 0.0063 0.0000 93. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 95. (0.00001) RY*( 4) H 11 s( 0.08%)p99.99( 99.92%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.66%)d35.02( 12.97%) 0.0000 0.0162 0.0581 0.0083 0.0255 0.9305 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.3576 -0.0435 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0137 0.9600 0.0000 0.0000 -0.2795 0.0000 0.0000 0.0001 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0719 0.0000 -0.0322 0.9969 0.0000 0.0000 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.81%)d 0.21( 17.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 0.4070 0.0789 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.78%)p 0.02( 1.50%)d 0.32( 23.72%) 0.0000 0.0073 0.8456 0.1810 0.0072 -0.1224 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.2285 0.4301 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0198 -0.2793 0.0000 0.0000 -0.9600 0.0000 0.0000 0.0003 0.0002 102. (0.00001) RY*( 7) N 12 s( 99.48%)p 0.00( 0.00%)d 0.01( 0.52%) 103. (0.00002) RY*( 8) N 12 s( 5.71%)p 1.99( 11.38%)d14.51( 82.90%) 104. (0.00002) RY*( 9) N 12 s( 19.72%)p 0.02( 0.46%)d 4.05( 79.83%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 16.68%)d 4.99( 83.32%) 106. (0.01345) BD*( 1) C 1 - C 5 ( 49.58%) 0.7042* C 1 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) 0.0001 -0.6204 0.0023 -0.0030 -0.7832 -0.0046 -0.0142 -0.0331 0.0000 0.0000 0.0053 0.0000 0.0000 -0.0168 0.0095 ( 50.42%) -0.7100* C 5 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5784 0.0119 0.0002 0.8145 0.0194 0.0009 -0.0320 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0179 0.0119 107. (0.23349) BD*( 2) C 1 - C 5 ( 52.23%) 0.7227* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0175 0.0000 0.0196 -0.0153 0.0000 0.0000 ( 47.77%) -0.6912* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0068 0.0000 -0.0191 -0.0159 0.0000 0.0000 108. (0.00961) BD*( 1) C 1 - H 6 ( 35.74%) 0.5978* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.4695 -0.0193 -0.6664 0.0183 0.0000 0.0000 0.0164 0.0000 0.0000 0.0019 0.0092 ( 64.26%) -0.8016* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 0.0209 0.0000 109. (0.01982) BD*( 1) C 1 - N 12 ( 63.32%) 0.7957* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 -0.4041 -0.0563 -0.7417 -0.0277 0.0000 0.0000 0.0251 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.3658 -0.0187 0.7070 0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 110. (0.01345) BD*( 1) C 2 - C 3 ( 49.58%) 0.7042* C 2 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) 0.0001 -0.6204 0.0023 -0.0030 -0.7832 -0.0046 0.0140 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0168 0.0095 ( 50.42%) -0.7100* C 3 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5784 0.0119 0.0002 0.8145 0.0194 -0.0007 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0179 0.0119 111. (0.00961) BD*( 1) C 2 - H 8 ( 35.74%) 0.5978* C 2 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 -0.4693 0.0193 -0.6665 0.0183 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 64.26%) -0.8016* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 0.0209 0.0000 112. (0.01982) BD*( 1) C 2 - N 12 ( 63.32%) 0.7957* C 2 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0335 -0.0013 -0.4043 -0.0563 0.7416 0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.3660 -0.0186 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 113. (0.51968) BD*( 2) C 2 - N 12 ( 71.45%) 0.8453* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 0.0000 0.0000 ( 28.55%) -0.5343* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 114. (0.01389) BD*( 1) C 3 - C 4 ( 49.74%) 0.7053* C 3 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5893 0.0066 -0.0009 -0.4184 -0.0371 -0.6898 0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0118 0.0115 ( 50.26%) -0.7089* C 4 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0086 -0.0005 0.3934 -0.0234 0.7064 0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0060 0.0113 115. (0.24956) BD*( 2) C 3 - C 4 ( 45.73%) 0.6762* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0080 0.0000 0.0086 -0.0228 0.0000 0.0000 ( 54.27%) -0.7367* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0036 0.0000 0.0241 0.0101 0.0000 0.0000 116. (0.00994) BD*( 1) C 3 - H 9 ( 35.17%) 0.5930* C 3 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.3989 -0.0072 -0.7228 0.0181 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0085 -0.0099 ( 64.83%) -0.8052* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 0.0208 0.0000 117. (0.01389) BD*( 1) C 4 - C 5 ( 50.26%) 0.7089* C 4 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 -0.3935 0.0234 0.7063 0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 49.74%) -0.7053* C 5 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.4185 0.0371 -0.6897 0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 118. (0.01065) BD*( 1) C 4 - H 10 ( 35.36%) 0.5947* C 4 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) 0.0003 -0.5573 -0.0131 0.0007 -0.8298 0.0198 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0101 ( 64.64%) -0.8040* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0242 0.0000 0.0000 119. (0.00994) BD*( 1) C 5 - H 11 ( 35.17%) 0.5930* C 5 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 -0.3987 0.0072 -0.7229 0.0181 0.0000 0.0000 -0.0109 0.0000 0.0000 0.0085 0.0099 ( 64.83%) -0.8052* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 0.0208 0.0000 120. (0.01424) BD*( 1) H 7 - N 12 ( 74.59%) 0.8637* H 7 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0064 -0.0342 0.0000 0.0000 ( 25.41%) -0.5041* N 12 s( 26.81%)p 2.73( 73.16%)d 0.00( 0.02%) 0.0002 -0.5178 -0.0066 0.0013 0.8553 -0.0091 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0106 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 5 90.0 0.9 90.0 3.4 2.5 90.0 177.9 3.0 2. BD ( 2) C 1 - C 5 90.0 0.9 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - N 12 90.0 241.7 90.0 239.1 2.6 90.0 64.3 2.6 5. BD ( 1) C 2 - C 3 90.0 359.1 90.0 356.6 2.5 90.0 182.1 3.0 7. BD ( 1) C 2 - N 12 90.0 118.4 90.0 120.9 2.6 90.0 295.7 2.6 8. BD ( 2) C 2 - N 12 90.0 118.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - C 4 90.0 60.0 90.0 56.3 3.7 90.0 243.3 3.3 10. BD ( 2) C 3 - C 4 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - C 5 90.0 120.0 90.0 116.7 3.3 90.0 303.7 3.7 107. BD*( 2) C 1 - C 5 90.0 0.9 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) C 2 - N 12 90.0 118.4 0.0 0.0 90.0 0.0 0.0 90.0 115. BD*( 2) C 3 - C 4 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 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 - C 5 / 52. RY*( 1) C 4 0.84 2.01 0.037 1. BD ( 1) C 1 - C 5 / 53. RY*( 2) C 4 1.43 1.44 0.041 1. BD ( 1) C 1 - C 5 / 96. RY*( 1) N 12 0.66 2.36 0.035 1. BD ( 1) C 1 - C 5 / 97. RY*( 2) N 12 1.06 1.94 0.041 1. BD ( 1) C 1 - C 5 /108. BD*( 1) C 1 - H 6 1.27 1.21 0.035 1. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - N 12 0.80 1.20 0.028 1. BD ( 1) C 1 - C 5 /117. BD*( 1) C 4 - C 5 1.82 1.29 0.043 1. BD ( 1) C 1 - C 5 /118. BD*( 1) C 4 - H 10 2.01 1.24 0.045 1. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.02 1.24 0.032 1. BD ( 1) C 1 - C 5 /120. BD*( 1) H 7 - N 12 2.65 1.17 0.050 2. BD ( 2) C 1 - C 5 / 57. RY*( 6) C 4 1.11 1.12 0.035 2. BD ( 2) C 1 - C 5 / 99. RY*( 4) N 12 1.21 1.17 0.037 2. BD ( 2) C 1 - C 5 /107. BD*( 2) C 1 - C 5 1.31 0.29 0.018 2. BD ( 2) C 1 - C 5 /113. BD*( 2) C 2 - N 12 15.42 0.22 0.054 2. BD ( 2) C 1 - C 5 /115. BD*( 2) C 3 - C 4 20.71 0.30 0.073 3. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 1.30 1.82 0.044 3. BD ( 1) C 1 - H 6 / 96. RY*( 1) N 12 0.96 2.18 0.041 3. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 5 1.18 1.12 0.032 3. BD ( 1) C 1 - H 6 /112. BD*( 1) C 2 - N 12 5.21 1.02 0.065 3. BD ( 1) C 1 - H 6 /117. BD*( 1) C 4 - C 5 3.31 1.12 0.054 4. BD ( 1) C 1 - N 12 / 32. RY*( 1) C 2 1.99 2.02 0.057 4. BD ( 1) C 1 - N 12 / 34. RY*( 3) C 2 0.97 1.51 0.034 4. BD ( 1) C 1 - N 12 / 63. RY*( 2) C 5 1.33 1.58 0.041 4. BD ( 1) C 1 - N 12 /106. BD*( 1) C 1 - C 5 0.88 1.43 0.032 4. BD ( 1) C 1 - N 12 /111. BD*( 1) C 2 - H 8 1.30 1.35 0.037 4. BD ( 1) C 1 - N 12 /112. BD*( 1) C 2 - N 12 2.11 1.33 0.047 4. BD ( 1) C 1 - N 12 /119. BD*( 1) C 5 - H 11 1.47 1.38 0.040 4. BD ( 1) C 1 - N 12 /120. BD*( 1) H 7 - N 12 0.74 1.31 0.028 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.84 2.01 0.037 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.43 1.44 0.041 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) N 12 0.66 2.36 0.035 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) N 12 1.06 1.94 0.041 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 2 - H 8 1.27 1.21 0.035 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - N 12 0.80 1.20 0.028 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - C 4 1.82 1.29 0.043 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 3 - H 9 1.02 1.24 0.032 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 4 - H 10 2.01 1.24 0.045 5. BD ( 1) C 2 - C 3 /120. BD*( 1) H 7 - N 12 2.65 1.17 0.050 6. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.30 1.82 0.044 6. BD ( 1) C 2 - H 8 / 96. RY*( 1) N 12 0.96 2.18 0.041 6. BD ( 1) C 2 - H 8 /109. BD*( 1) C 1 - N 12 5.21 1.02 0.065 6. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 1.18 1.12 0.032 6. BD ( 1) C 2 - H 8 /114. BD*( 1) C 3 - C 4 3.31 1.12 0.054 7. BD ( 1) C 2 - N 12 / 22. RY*( 1) C 1 2.00 2.02 0.057 7. BD ( 1) C 2 - N 12 / 23. RY*( 2) C 1 0.97 1.51 0.034 7. BD ( 1) C 2 - N 12 / 43. RY*( 2) C 3 1.33 1.58 0.041 7. BD ( 1) C 2 - N 12 /108. BD*( 1) C 1 - H 6 1.30 1.35 0.037 7. BD ( 1) C 2 - N 12 /109. BD*( 1) C 1 - N 12 2.11 1.33 0.047 7. BD ( 1) C 2 - N 12 /110. BD*( 1) C 2 - C 3 0.89 1.43 0.032 7. BD ( 1) C 2 - N 12 /116. BD*( 1) C 3 - H 9 1.46 1.38 0.040 7. BD ( 1) C 2 - N 12 /120. BD*( 1) H 7 - N 12 0.74 1.31 0.028 8. BD ( 2) C 2 - N 12 / 24. RY*( 3) C 1 2.48 1.58 0.059 8. BD ( 2) C 2 - N 12 / 46. RY*( 5) C 3 0.72 1.15 0.027 8. BD ( 2) C 2 - N 12 /107. BD*( 2) C 1 - C 5 20.53 0.39 0.081 8. BD ( 2) C 2 - N 12 /115. BD*( 2) C 3 - C 4 6.98 0.40 0.048 9. BD ( 1) C 3 - C 4 / 34. RY*( 3) C 2 1.68 1.35 0.043 9. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.99 1.97 0.040 9. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.11 1.42 0.036 9. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.78 1.27 0.043 9. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - H 8 2.49 1.19 0.049 9. BD ( 1) C 3 - C 4 /116. BD*( 1) C 3 - H 9 1.22 1.21 0.034 9. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - C 5 1.68 1.27 0.041 9. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - H 10 0.95 1.21 0.030 9. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.18 1.21 0.046 10. BD ( 2) C 3 - C 4 / 36. RY*( 5) C 2 1.49 1.64 0.050 10. BD ( 2) C 3 - C 4 / 66. RY*( 5) C 5 1.07 1.04 0.034 10. BD ( 2) C 3 - C 4 /107. BD*( 2) C 1 - C 5 16.09 0.27 0.062 10. BD ( 2) C 3 - C 4 /113. BD*( 2) C 2 - N 12 47.06 0.20 0.089 11. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.00 1.67 0.037 11. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.17 1.80 0.041 11. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.86 1.09 0.027 11. BD ( 1) C 3 - H 9 /112. BD*( 1) C 2 - N 12 4.91 0.99 0.062 11. BD ( 1) C 3 - H 9 /114. BD*( 1) C 3 - C 4 0.97 1.08 0.029 11. BD ( 1) C 3 - H 9 /117. BD*( 1) C 4 - C 5 3.46 1.08 0.055 12. BD ( 1) C 4 - C 5 / 23. RY*( 2) C 1 1.68 1.35 0.043 12. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.99 1.97 0.040 12. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.11 1.42 0.036 12. BD ( 1) C 4 - C 5 /106. BD*( 1) C 1 - C 5 1.78 1.27 0.043 12. BD ( 1) C 4 - C 5 /108. BD*( 1) C 1 - H 6 2.49 1.19 0.049 12. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - C 4 1.68 1.27 0.041 12. BD ( 1) C 4 - C 5 /116. BD*( 1) C 3 - H 9 2.18 1.21 0.046 12. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - H 10 0.95 1.21 0.030 12. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.21 1.21 0.034 13. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.09 1.79 0.039 13. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.09 1.79 0.039 13. BD ( 1) C 4 - H 10 /106. BD*( 1) C 1 - C 5 3.73 1.09 0.057 13. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.73 1.09 0.057 13. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - C 4 0.75 1.08 0.026 13. BD ( 1) C 4 - H 10 /117. BD*( 1) C 4 - C 5 0.75 1.08 0.026 14. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 1.00 1.67 0.037 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.17 1.80 0.041 14. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 5 0.87 1.09 0.027 14. BD ( 1) C 5 - H 11 /109. BD*( 1) C 1 - N 12 4.91 0.99 0.062 14. BD ( 1) C 5 - H 11 /114. BD*( 1) C 3 - C 4 3.46 1.08 0.055 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - C 5 0.97 1.08 0.029 15. BD ( 1) H 7 - N 12 / 22. RY*( 1) C 1 1.25 1.85 0.043 15. BD ( 1) H 7 - N 12 / 32. RY*( 1) C 2 1.25 1.85 0.043 15. BD ( 1) H 7 - N 12 /106. BD*( 1) C 1 - C 5 2.95 1.26 0.054 15. BD ( 1) H 7 - N 12 /110. BD*( 1) C 2 - C 3 2.95 1.26 0.054 16. CR ( 1) C 1 / 63. RY*( 2) C 5 1.54 10.84 0.115 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.57 10.69 0.069 16. CR ( 1) C 1 / 97. RY*( 2) N 12 0.60 11.34 0.074 16. CR ( 1) C 1 /106. BD*( 1) C 1 - C 5 0.63 10.69 0.073 16. CR ( 1) C 1 /112. BD*( 1) C 2 - N 12 1.33 10.59 0.106 16. CR ( 1) C 1 /117. BD*( 1) C 4 - C 5 0.65 10.69 0.075 16. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.52 10.63 0.067 16. CR ( 1) C 1 /120. BD*( 1) H 7 - N 12 0.69 10.57 0.077 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.54 10.84 0.115 17. CR ( 1) C 2 / 80. RY*( 1) H 8 0.57 10.69 0.069 17. CR ( 1) C 2 / 97. RY*( 2) N 12 0.60 11.34 0.074 17. CR ( 1) C 2 /109. BD*( 1) C 1 - N 12 1.33 10.59 0.106 17. CR ( 1) C 2 /110. BD*( 1) C 2 - C 3 0.63 10.69 0.073 17. CR ( 1) C 2 /114. BD*( 1) C 3 - C 4 0.65 10.69 0.075 17. CR ( 1) C 2 /116. BD*( 1) C 3 - H 9 0.52 10.63 0.067 17. CR ( 1) C 2 /120. BD*( 1) H 7 - N 12 0.69 10.57 0.077 18. CR ( 1) C 3 / 32. RY*( 1) C 2 0.74 11.22 0.081 18. CR ( 1) C 3 / 34. RY*( 3) C 2 0.91 10.71 0.088 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.65 10.78 0.119 18. CR ( 1) C 3 / 84. RY*( 1) H 9 0.56 10.65 0.069 18. CR ( 1) C 3 /111. BD*( 1) C 2 - H 8 0.71 10.55 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - N 12 0.53 10.53 0.067 18. CR ( 1) C 3 /117. BD*( 1) C 4 - C 5 0.66 10.63 0.075 18. CR ( 1) C 3 /118. BD*( 1) C 4 - H 10 0.54 10.58 0.067 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.72 10.79 0.121 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.72 10.79 0.121 19. CR ( 1) C 4 / 88. RY*( 1) H 10 0.55 10.66 0.069 19. CR ( 1) C 4 /106. BD*( 1) C 1 - C 5 0.63 10.64 0.073 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.63 10.64 0.073 19. CR ( 1) C 4 /116. BD*( 1) C 3 - H 9 0.61 10.58 0.072 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.60 10.58 0.072 20. CR ( 1) C 5 / 22. RY*( 1) C 1 0.74 11.22 0.081 20. CR ( 1) C 5 / 23. RY*( 2) C 1 0.91 10.71 0.088 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.65 10.78 0.119 20. CR ( 1) C 5 / 92. RY*( 1) H 11 0.56 10.65 0.069 20. CR ( 1) C 5 /108. BD*( 1) C 1 - H 6 0.71 10.55 0.078 20. CR ( 1) C 5 /109. BD*( 1) C 1 - N 12 0.53 10.53 0.067 20. CR ( 1) C 5 /114. BD*( 1) C 3 - C 4 0.66 10.63 0.075 20. CR ( 1) C 5 /118. BD*( 1) C 4 - H 10 0.54 10.58 0.067 21. CR ( 1) N 12 / 23. RY*( 2) C 1 2.41 14.91 0.169 21. CR ( 1) N 12 / 34. RY*( 3) C 2 2.41 14.91 0.169 107. BD*( 2) C 1 - C 5 / 26. RY*( 5) C 1 1.10 1.37 0.101 107. BD*( 2) C 1 - C 5 / 66. RY*( 5) C 5 1.46 0.77 0.087 113. BD*( 2) C 2 - N 12 / 33. RY*( 2) C 2 3.76 1.25 0.120 113. BD*( 2) C 2 - N 12 / 46. RY*( 5) C 3 0.90 0.83 0.048 113. BD*( 2) C 2 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 113. BD*( 2) C 2 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 113. BD*( 2) C 2 - N 12 /107. BD*( 2) C 1 - C 5 31.24 0.07 0.068 113. BD*( 2) C 2 - N 12 /115. BD*( 2) C 3 - C 4 50.25 0.08 0.090 115. BD*( 2) C 3 - C 4 / 46. RY*( 5) C 3 1.45 0.75 0.083 115. BD*( 2) C 3 - C 4 / 57. RY*( 6) C 4 1.50 0.82 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 5 1.98297 -0.92649 120(v),118(v),117(g),53(v) 108(g),97(v),119(g),52(v) 109(g),96(v) 2. BD ( 2) C 1 - C 5 1.61444 -0.46666 115(v),113(v),99(v),107(g) 57(v) 3. BD ( 1) C 1 - H 6 1.98154 -0.75116 112(v),117(v),62(v),106(g) 96(v) 4. BD ( 1) C 1 - N 12 1.98861 -1.06560 112(g),32(v),119(v),63(v) 111(v),34(v),106(g),120(g) 5. BD ( 1) C 2 - C 3 1.98297 -0.92647 120(v),118(v),114(g),53(v) 111(g),97(v),116(g),52(v) 112(g),96(v) 6. BD ( 1) C 2 - H 8 1.98154 -0.75116 109(v),114(v),42(v),110(g) 96(v) 7. BD ( 1) C 2 - N 12 1.98861 -1.06563 109(g),22(v),116(v),43(v) 108(v),23(v),110(g),120(g) 8. BD ( 2) C 2 - N 12 1.82447 -0.56812 107(v),115(v),24(v),46(v) 9. BD ( 1) C 3 - C 4 1.98249 -0.90379 111(v),119(v),110(g),34(v) 117(g),116(g),63(v),62(v) 118(g) 10. BD ( 2) C 3 - C 4 1.54880 -0.44892 113(v),107(v),36(v),66(v) 11. BD ( 1) C 3 - H 9 1.97822 -0.71855 112(v),117(v),52(v),32(v) 114(g),110(g) 12. BD ( 1) C 4 - C 5 1.98249 -0.90377 108(v),116(v),106(g),23(v) 114(g),119(g),43(v),42(v) 118(g) 13. BD ( 1) C 4 - H 10 1.98141 -0.71805 110(v),106(v),42(v),62(v) 114(g),117(g) 14. BD ( 1) C 5 - H 11 1.97822 -0.71855 109(v),114(v),52(v),22(v) 117(g),106(g) 15. BD ( 1) H 7 - N 12 1.98629 -0.89228 110(v),106(v),32(v),22(v) 16. CR ( 1) C 1 1.99918 -10.32332 63(v),112(v),120(v),117(v) 106(g),97(v),72(v),119(v) 17. CR ( 1) C 2 1.99918 -10.32333 43(v),109(v),120(v),114(v) 110(g),97(v),80(v),116(v) 18. CR ( 1) C 3 1.99913 -10.26483 53(v),34(v),32(v),111(v) 117(v),84(v),118(v),112(v) 19. CR ( 1) C 4 1.99914 -10.27397 43(v),63(v),106(v),110(v) 116(v),119(v),88(v) 20. CR ( 1) C 5 1.99913 -10.26483 53(v),23(v),22(v),108(v) 114(v),92(v),118(v),109(v) 21. CR ( 1) N 12 1.99937 -14.46219 34(v),23(v) 22. RY*( 1) C 1 0.00574 0.95546 23. RY*( 2) C 1 0.00270 0.44756 24. RY*( 3) C 1 0.00186 1.01612 25. RY*( 4) C 1 0.00044 0.92551 26. RY*( 5) C 1 0.00038 1.19214 27. RY*( 6) C 1 0.00020 2.04854 28. RY*( 7) C 1 0.00007 3.61290 29. RY*( 8) C 1 0.00002 2.35167 30. RY*( 9) C 1 0.00000 1.57811 31. RY*( 10) C 1 0.00001 2.12841 32. RY*( 1) C 2 0.00574 0.95545 33. RY*( 2) C 2 0.00295 1.00692 34. RY*( 3) C 2 0.00270 0.44755 35. RY*( 4) C 2 0.00044 0.92558 36. RY*( 5) C 2 0.00036 1.19577 37. RY*( 6) C 2 0.00020 2.04849 38. RY*( 7) C 2 0.00007 3.61287 39. RY*( 8) C 2 0.00002 2.35168 40. RY*( 9) C 2 0.00000 1.57811 41. RY*( 10) C 2 0.00001 2.12839 42. RY*( 1) C 3 0.00470 1.06703 43. RY*( 2) C 3 0.00237 0.51524 44. RY*( 3) C 3 0.00036 1.73022 45. RY*( 4) C 3 0.00023 1.06876 46. RY*( 5) C 3 0.00019 0.58183 47. RY*( 6) C 3 0.00007 2.11852 48. RY*( 7) C 3 0.00004 2.91430 49. RY*( 8) C 3 0.00000 1.53584 50. RY*( 9) C 3 0.00001 2.30969 51. RY*( 10) C 3 0.00001 3.00726 52. RY*( 1) C 4 0.00524 1.08102 53. RY*( 2) C 4 0.00270 0.51749 54. RY*( 3) C 4 0.00055 1.72730 55. RY*( 4) C 4 0.00015 0.92235 56. RY*( 5) C 4 0.00010 2.20840 57. RY*( 6) C 4 0.00010 0.65453 58. RY*( 7) C 4 0.00005 3.28323 59. RY*( 8) C 4 0.00000 1.45116 60. RY*( 9) C 4 0.00001 2.51632 61. RY*( 10) C 4 0.00001 2.43259 62. RY*( 1) C 5 0.00470 1.06703 63. RY*( 2) C 5 0.00237 0.51524 64. RY*( 3) C 5 0.00036 1.72438 65. RY*( 4) C 5 0.00023 1.06879 66. RY*( 5) C 5 0.00020 0.58752 67. RY*( 6) C 5 0.00007 2.11839 68. RY*( 7) C 5 0.00004 2.91439 69. RY*( 8) C 5 0.00000 1.53583 70. RY*( 9) C 5 0.00001 2.30965 71. RY*( 10) C 5 0.00001 3.00731 72. RY*( 1) H 6 0.00053 0.36215 73. RY*( 2) H 6 0.00008 2.02041 74. RY*( 3) H 6 0.00003 2.43341 75. RY*( 4) H 6 0.00001 2.70225 76. RY*( 1) H 7 0.00145 0.36029 77. RY*( 2) H 7 0.00027 2.02720 78. RY*( 3) H 7 0.00013 2.31334 79. RY*( 4) H 7 0.00001 2.81650 80. RY*( 1) H 8 0.00053 0.36216 81. RY*( 2) H 8 0.00008 2.02041 82. RY*( 3) H 8 0.00003 2.43340 83. RY*( 4) H 8 0.00001 2.70226 84. RY*( 1) H 9 0.00048 0.38899 85. RY*( 2) H 9 0.00008 2.04666 86. RY*( 3) H 9 0.00005 2.33962 87. RY*( 4) H 9 0.00001 2.83981 88. RY*( 1) H 10 0.00058 0.38831 89. RY*( 2) H 10 0.00006 2.04420 90. RY*( 3) H 10 0.00005 2.34667 91. RY*( 4) H 10 0.00001 2.83993 92. RY*( 1) H 11 0.00048 0.38900 93. RY*( 2) H 11 0.00008 2.04666 94. RY*( 3) H 11 0.00005 2.33962 95. RY*( 4) H 11 0.00001 2.83980 96. RY*( 1) N 12 0.00346 1.43269 97. RY*( 2) N 12 0.00148 1.01371 98. RY*( 3) N 12 0.00098 1.70248 99. RY*( 4) N 12 0.00061 0.70226 100. RY*( 5) N 12 0.00015 1.27928 101. RY*( 6) N 12 0.00012 2.14159 102. RY*( 7) N 12 0.00001 3.72971 103. RY*( 8) N 12 0.00002 2.13688 104. RY*( 9) N 12 0.00002 2.13586 105. RY*( 10) N 12 0.00000 1.50471 106. BD*( 1) C 1 - C 5 0.01345 0.36727 107. BD*( 2) C 1 - C 5 0.23349 -0.17792 115(v),113(v),66(g),26(g) 108. BD*( 1) C 1 - H 6 0.00961 0.28660 109. BD*( 1) C 1 - N 12 0.01982 0.26866 110. BD*( 1) C 2 - C 3 0.01345 0.36723 111. BD*( 1) C 2 - H 8 0.00961 0.28659 112. BD*( 1) C 2 - N 12 0.01982 0.26870 113. BD*( 2) C 2 - N 12 0.51968 -0.24686 115(v),107(v),33(g),99(g) 46(v),98(g) 114. BD*( 1) C 3 - C 4 0.01389 0.36485 115. BD*( 2) C 3 - C 4 0.24956 -0.16847 107(v),113(v),57(g),46(g) 116. BD*( 1) C 3 - H 9 0.00994 0.30954 117. BD*( 1) C 4 - C 5 0.01389 0.36481 118. BD*( 1) C 4 - H 10 0.01065 0.31018 119. BD*( 1) C 5 - H 11 0.00994 0.30954 120. BD*( 1) H 7 - N 12 0.01424 0.24490 ------------------------------- Total Lewis 40.77821 ( 97.0910%) Valence non-Lewis 1.16105 ( 2.7644%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-37-1\SP\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\21-Oc t-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title Card Required\\1,1\C,0,0.66708822,-1.19015116,0.00000403\C,0,0.6668038 3,1.19029857,0.00001558\C,0,-0.7169061,1.21164743,-0.00000273\C,0,-1.4 1550372,-0.00016384,-0.00001029\C,0,-0.71659354,-1.21182625,0.00000495 \H,0,1.28578093,-2.07931697,0.00002064\H,0,2.32591805,0.00028147,-0.00 002687\H,0,1.28524046,2.0796438,0.00002466\H,0,-1.23450248,2.16353692, -0.00000265\H,0,-2.50070583,-0.00032367,0.00000254\H,0,-1.23400197,-2. 16381794,0.00001351\N,0,1.30899124,0.00016685,-0.00001444\\Version=ES6 4L-G09RevD.01\State=1-A\HF=-248.6680739\RMSD=2.570e-09\Dipole=0.736817 3,0.0001099,0.0000065\Quadrupole=5.5518534,2.7556544,-8.3075079,0.0004 066,-0.0000357,-0.0000153\PG=C01 [X(C5H6N1)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 33.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 13:19:01 2014.