Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33OH_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- NCH3OH+ MO using opt1 --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.46518 -0.38095 -1.45855 H -1.35251 0.07047 -1.90249 H 0.43711 -0.02378 -1.95215 H -0.52423 -1.46765 -1.52838 C -0.40109 1.50917 0.11861 H -1.32369 1.89744 -0.31299 H -0.34513 1.78181 1.17376 H 0.45635 1.90333 -0.42478 C -1.57092 -0.57037 0.74222 H -1.53624 -1.65818 0.67115 H -1.52196 -0.26142 1.78719 H -2.49274 -0.20194 0.29166 C 0.90507 -0.56619 0.61097 H 0.87352 -0.31558 1.67558 H 0.82895 -1.64765 0.47315 O 2.00466 -0.08677 -0.05832 H 2.45676 0.59958 0.45075 N -0.40009 0.00967 -0.0022 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465181 -0.380947 -1.458554 2 1 0 -1.352509 0.070475 -1.902494 3 1 0 0.437114 -0.023781 -1.952145 4 1 0 -0.524229 -1.467645 -1.528384 5 6 0 -0.401095 1.509167 0.118610 6 1 0 -1.323685 1.897442 -0.312988 7 1 0 -0.345130 1.781808 1.173760 8 1 0 0.456353 1.903332 -0.424779 9 6 0 -1.570924 -0.570366 0.742216 10 1 0 -1.536242 -1.658183 0.671146 11 1 0 -1.521963 -0.261418 1.787190 12 1 0 -2.492745 -0.201940 0.291658 13 6 0 0.905068 -0.566191 0.610974 14 1 0 0.873519 -0.315582 1.675576 15 1 0 0.828946 -1.647646 0.473146 16 8 0 2.004656 -0.086766 -0.058317 17 1 0 2.456760 0.599584 0.450754 18 7 0 -0.400092 0.009673 -0.002197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088731 1.792790 0.000000 4 H 1.090539 1.786566 1.785636 0.000000 5 C 2.462536 2.657044 2.709345 3.404286 0.000000 6 H 2.690801 2.421811 3.078692 3.666078 1.090049 7 H 3.408959 3.661531 3.693689 4.229965 1.091241 8 H 2.671301 2.969005 2.459062 3.680078 1.088970 9 C 2.470210 2.729995 3.404490 2.656371 2.466139 10 H 2.704464 3.105742 3.667023 2.428663 3.409686 11 H 3.415542 3.708454 4.228129 3.666536 2.678707 12 H 2.684456 2.487700 3.694653 2.964729 2.707920 13 C 2.488944 3.437952 2.661347 2.726235 2.501118 14 H 3.408689 4.231645 3.665509 3.680531 2.716338 15 H 2.647783 3.654360 2.944911 2.422727 3.406488 16 O 2.854348 3.833571 2.459215 3.234685 2.892393 17 H 3.625553 4.508687 3.200231 4.132398 3.017448 18 N 1.509237 2.126481 2.122341 2.127704 1.504353 6 7 8 9 10 6 H 0.000000 7 H 1.783637 0.000000 8 H 1.783555 1.792336 0.000000 9 C 2.695303 2.687289 3.404543 0.000000 10 H 3.695426 3.674902 4.225621 1.090688 0.000000 11 H 3.018400 2.436392 3.673239 1.090787 1.787935 12 H 2.477842 3.053786 3.693593 1.090180 1.783130 13 C 3.448265 2.718975 2.715267 2.479472 2.675081 14 H 3.698590 2.477089 3.083682 2.628950 2.935712 15 H 4.221312 3.691947 3.681649 2.644298 2.373484 16 O 3.883271 3.245162 2.547945 3.695876 3.942008 17 H 4.069336 3.125857 2.543215 4.204280 4.592401 18 N 2.124450 2.127524 2.120853 1.503810 2.127433 11 12 13 14 15 11 H 0.000000 12 H 1.783975 0.000000 13 C 2.714194 3.432167 0.000000 14 H 2.398693 3.641411 1.094156 0.000000 15 H 3.029045 3.627207 1.092856 1.795054 0.000000 16 O 3.984149 4.512467 1.373642 2.082838 2.025115 17 H 4.284580 5.016507 1.947421 2.200993 2.774945 18 N 2.129317 2.123753 1.552752 2.131383 2.117354 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407335 2.952077 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465181 -0.380947 1.458554 2 1 0 1.352509 0.070475 1.902494 3 1 0 -0.437114 -0.023781 1.952145 4 1 0 0.524229 -1.467645 1.528384 5 6 0 0.401095 1.509167 -0.118610 6 1 0 1.323685 1.897442 0.312988 7 1 0 0.345130 1.781808 -1.173760 8 1 0 -0.456353 1.903332 0.424779 9 6 0 1.570924 -0.570366 -0.742216 10 1 0 1.536242 -1.658183 -0.671146 11 1 0 1.521963 -0.261418 -1.787190 12 1 0 2.492745 -0.201940 -0.291658 13 6 0 -0.905068 -0.566191 -0.610974 14 1 0 -0.873519 -0.315582 -1.675576 15 1 0 -0.828946 -1.647646 -0.473146 16 8 0 -2.004656 -0.086766 0.058317 17 1 0 -2.456760 0.599584 -0.450754 18 7 0 0.400092 0.009673 0.002197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528428 2.6802974 2.6737146 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9049329851 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394712165 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01879 -0.01197 Alpha virt. eigenvalues -- 0.00022 0.00604 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53799 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26020 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43198 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65624 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72329 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87875 1.89288 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53002 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73455 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98780 4.31199 4.33469 4.34012 4.34739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 1 1 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 2 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 3 2PX -0.00005 -0.00001 0.00013 -0.00010 0.00000 4 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 5 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 6 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 7 3PX -0.00015 0.00006 -0.00121 0.00104 -0.00005 8 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 9 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00021 10 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 11 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 12 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 13 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 14 4XZ 0.00002 0.00000 0.00009 -0.00009 0.00000 15 4YZ 0.00000 -0.00007 0.00000 0.00002 -0.00010 16 2 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 17 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 18 3PX 0.00002 0.00001 -0.00003 -0.00006 0.00002 19 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 20 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 21 3 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 22 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 23 3PX -0.00002 -0.00001 0.00005 0.00002 -0.00002 24 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 25 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 26 4 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 27 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 28 3PX -0.00001 0.00000 0.00009 -0.00006 0.00000 29 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 30 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 31 5 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 32 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 33 2PX -0.00003 0.00000 0.00014 -0.00010 0.00000 34 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 35 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 36 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 37 3PX 0.00001 0.00005 -0.00122 0.00103 0.00002 38 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 39 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00012 40 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 41 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 42 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00881 43 4XY 0.00002 -0.00001 0.00008 -0.00009 0.00000 44 4XZ 0.00000 0.00000 0.00002 -0.00003 0.00000 45 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 46 6 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 47 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 48 3PX 0.00001 0.00001 -0.00003 -0.00006 0.00015 49 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 50 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 51 7 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 52 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 53 3PX -0.00001 0.00000 0.00008 -0.00007 -0.00001 54 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 55 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 56 8 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 57 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 58 3PX -0.00001 -0.00001 0.00006 0.00002 -0.00014 59 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 60 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 61 9 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 62 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 63 2PX 0.00000 -0.00022 0.00011 -0.00071 0.00000 64 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 65 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 66 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 67 3PX 0.00036 0.00002 -0.00102 0.00111 -0.00019 68 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 69 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00003 70 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 71 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 72 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 73 4XY 0.00000 -0.00009 0.00002 0.00005 -0.00008 74 4XZ 0.00002 -0.00011 0.00002 0.00007 -0.00002 75 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 76 10 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 77 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 78 3PX -0.00001 0.00004 0.00006 -0.00006 0.00001 79 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 80 3PZ -0.00001 -0.00002 0.00003 0.00004 0.00000 81 11 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 82 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 83 3PX -0.00001 0.00004 0.00007 -0.00007 0.00000 84 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 85 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 86 12 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 87 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 88 3PX 0.00000 0.00005 -0.00002 0.00010 0.00002 89 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 90 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 91 13 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 92 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 93 2PX -0.00029 0.00017 0.00012 -0.00006 -0.00004 94 2PY 0.00006 0.00009 0.00065 0.00002 -0.00014 95 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 96 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 97 3PX 0.00092 -0.00007 -0.00156 0.00163 0.00001 98 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 99 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00001 100 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 101 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 102 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 103 4XY -0.00002 0.00010 -0.00019 0.00001 0.00007 104 4XZ -0.00006 0.00010 -0.00020 0.00002 -0.00002 105 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 106 14 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 107 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 108 3PX -0.00001 -0.00004 0.00007 -0.00008 0.00001 109 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 110 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 111 15 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 112 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 113 3PX 0.00004 -0.00004 0.00008 -0.00009 0.00000 114 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 115 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 116 16 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 117 2S 0.02595 0.00010 -0.00033 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-0.00350 -0.02386 -0.00089 0.00020 0.00034 143 3PY -0.00017 -0.00026 0.00111 0.00002 0.00000 144 3PZ -0.00012 0.00042 0.00002 0.00163 0.00000 145 4XX 0.00000 0.00079 0.00002 0.00000 0.00001 146 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 147 4ZZ 0.00001 -0.00003 0.00000 0.00000 0.00000 148 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 149 4XZ 0.00000 0.00001 0.00000 -0.00002 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00065 127 4ZZ 0.00000 0.00308 128 4XY 0.00000 0.00000 0.00067 129 4XZ 0.00000 0.00000 0.00000 0.00133 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 131 17 H 1S 0.00145 0.00221 0.00013 0.00038 0.00302 132 2S 0.00148 0.00206 0.00000 0.00005 0.00030 133 3PX 0.00002 0.00003 0.00003 0.00004 0.00018 134 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 135 3PZ 0.00006 0.00004 0.00000 -0.00001 -0.00002 136 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00005 0.00016 -0.00001 -0.00001 0.00000 142 3PX -0.00007 0.00012 -0.00002 -0.00001 0.00000 143 3PY 0.00000 0.00001 0.00003 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.20486 132 2S 0.05972 0.04941 133 3PX 0.00000 0.00000 0.00096 134 3PY 0.00000 0.00000 0.00000 0.00136 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00099 136 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00005 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 139 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00006 0.00023 -0.00002 0.00001 0.00000 142 3PX 0.00008 0.00050 -0.00005 0.00001 0.00000 143 3PY -0.00008 -0.00030 0.00000 0.00000 0.00000 144 3PZ -0.00002 -0.00013 -0.00001 0.00000 0.00000 145 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 18 N 1S 2.06086 137 2S -0.02675 0.40175 138 2PX 0.00000 0.00000 0.53615 139 2PY 0.00000 0.00000 0.00000 0.52579 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.52942 141 3S -0.04093 0.40359 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.16636 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.16005 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.16481 145 4XX -0.00068 -0.00467 0.00000 0.00000 0.00000 146 4YY -0.00068 -0.00463 0.00000 0.00000 0.00000 147 4ZZ -0.00068 -0.00463 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3S 0.73091 142 3PX 0.00000 0.19751 143 3PY 0.00000 0.00000 0.18859 144 3PZ 0.00000 0.00000 0.00000 0.20168 145 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 146 4YY -0.00670 0.00000 0.00000 0.00000 -0.00010 147 4ZZ -0.00643 0.00000 0.00000 0.00000 -0.00007 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4YY 0.00157 147 4ZZ -0.00016 0.00148 148 4XY 0.00000 0.00000 0.00106 149 4XZ 0.00000 0.00000 0.00000 0.00116 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69437 3 2PX 0.77103 4 2PY 0.74967 5 2PZ 0.57220 6 3S 0.60792 7 3PX 0.35290 8 3PY 0.33196 9 3PZ 0.13133 10 4XX -0.00828 11 4YY -0.00689 12 4ZZ -0.00266 13 4XY 0.00425 14 4XZ 0.00745 15 4YZ 0.00546 16 2 H 1S 0.52614 17 2S 0.28513 18 3PX 0.00597 19 3PY 0.00305 20 3PZ 0.00285 21 3 H 1S 0.52186 22 2S 0.26506 23 3PX 0.00658 24 3PY 0.00267 25 3PZ 0.00296 26 4 H 1S 0.52651 27 2S 0.28606 28 3PX 0.00235 29 3PY 0.00799 30 3PZ 0.00154 31 5 C 1S 1.99207 32 2S 0.69351 33 2PX 0.76700 34 2PY 0.56685 35 2PZ 0.76082 36 3S 0.60597 37 3PX 0.36040 38 3PY 0.11928 39 3PZ 0.34302 40 4XX -0.00845 41 4YY -0.00104 42 4ZZ -0.00780 43 4XY 0.00619 44 4XZ 0.00561 45 4YZ 0.00516 46 6 H 1S 0.52475 47 2S 0.27898 48 3PX 0.00624 49 3PY 0.00250 50 3PZ 0.00313 51 7 H 1S 0.52685 52 2S 0.29059 53 3PX 0.00232 54 3PY 0.00205 55 3PZ 0.00746 56 8 H 1S 0.52467 57 2S 0.28120 58 3PX 0.00588 59 3PY 0.00248 60 3PZ 0.00368 61 9 C 1S 1.99207 62 2S 0.69367 63 2PX 0.64386 64 2PY 0.73560 65 2PZ 0.71563 66 3S 0.60572 67 3PX 0.20786 68 3PY 0.31519 69 3PZ 0.29032 70 4XX -0.00577 71 4YY -0.00675 72 4ZZ -0.00742 73 4XY 0.00633 74 4XZ 0.00900 75 4YZ 0.00425 76 10 H 1S 0.52562 77 2S 0.28174 78 3PX 0.00177 79 3PY 0.00810 80 3PZ 0.00205 81 11 H 1S 0.52618 82 2S 0.28457 83 3PX 0.00175 84 3PY 0.00247 85 3PZ 0.00767 86 12 H 1S 0.52452 87 2S 0.27957 88 3PX 0.00647 89 3PY 0.00264 90 3PZ 0.00280 91 13 C 1S 1.99218 92 2S 0.70328 93 2PX 0.56217 94 2PY 0.73510 95 2PZ 0.71034 96 3S 0.48661 97 3PX 0.09297 98 3PY 0.28117 99 3PZ 0.21854 100 4XX 0.00598 101 4YY -0.00311 102 4ZZ -0.00249 103 4XY 0.01438 104 4XZ 0.01649 105 4YZ 0.00625 106 14 H 1S 0.53552 107 2S 0.29272 108 3PX 0.00128 109 3PY 0.00209 110 3PZ 0.00806 111 15 H 1S 0.53482 112 2S 0.27940 113 3PX 0.00105 114 3PY 0.00820 115 3PZ 0.00182 116 16 O 1S 1.99240 117 2S 0.89614 118 2PX 0.92165 119 2PY 0.99817 120 2PZ 1.01383 121 3S 0.97697 122 3PX 0.50596 123 3PY 0.57494 124 3PZ 0.60563 125 4XX 0.00322 126 4YY -0.00688 127 4ZZ -0.00988 128 4XY 0.00272 129 4XZ 0.00747 130 4YZ 0.00592 131 17 H 1S 0.48413 132 2S 0.12164 133 3PX 0.01145 134 3PY 0.01635 135 3PZ 0.01202 136 18 N 1S 1.99181 137 2S 0.78157 138 2PX 0.82651 139 2PY 0.81907 140 2PZ 0.82318 141 3S 0.89037 142 3PX 0.41246 143 3PY 0.41520 144 3PZ 0.42259 145 4XX -0.00364 146 4YY -0.00226 147 4ZZ -0.00287 148 4XY 0.00954 149 4XZ 0.01029 150 4YZ 0.00914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938313 0.391119 0.389124 0.389066 -0.046625 -0.003366 2 H 0.391119 0.505064 -0.022300 -0.024009 -0.003239 0.003396 3 H 0.389124 -0.022300 0.473995 -0.021556 -0.003007 -0.000307 4 H 0.389066 -0.024009 -0.021556 0.506171 0.003875 0.000018 5 C -0.046625 -0.003239 -0.003007 0.003875 4.942840 0.392158 6 H -0.003366 0.003396 -0.000307 0.000018 0.392158 0.493675 7 H 0.003937 0.000049 0.000014 -0.000202 0.387537 -0.023185 8 H -0.002800 -0.000539 0.003212 0.000042 0.386634 -0.021882 9 C -0.043566 -0.003289 0.003707 -0.002716 -0.042115 -0.002642 10 H -0.003422 -0.000320 0.000017 0.003255 0.004072 0.000011 11 H 0.003940 -0.000009 -0.000182 0.000042 -0.003090 -0.000388 12 H -0.002436 0.003097 0.000007 -0.000519 -0.003454 0.002948 13 C -0.039807 0.003543 -0.005795 -0.002218 -0.033152 0.003679 14 H 0.004341 -0.000158 0.000336 -0.000023 -0.005391 -0.000040 15 H -0.004801 -0.000042 -0.000241 0.003717 0.004593 -0.000144 16 O -0.004473 0.000073 0.011013 -0.000240 -0.000085 0.000204 17 H 0.000025 -0.000005 -0.000288 0.000003 0.001971 -0.000018 18 N 0.234240 -0.029294 -0.028624 -0.030271 0.225065 -0.028514 7 8 9 10 11 12 1 C 0.003937 -0.002800 -0.043566 -0.003422 0.003940 -0.002436 2 H 0.000049 -0.000539 -0.003289 -0.000320 -0.000009 0.003097 3 H 0.000014 0.003212 0.003707 0.000017 -0.000182 0.000007 4 H -0.000202 0.000042 -0.002716 0.003255 0.000042 -0.000519 5 C 0.387537 0.386634 -0.042115 0.004072 -0.003090 -0.003454 6 H -0.023185 -0.021882 -0.002642 0.000011 -0.000388 0.002948 7 H 0.514750 -0.023881 -0.003162 0.000004 0.003267 -0.000342 8 H -0.023881 0.498282 0.004100 -0.000187 0.000036 -0.000054 9 C -0.003162 0.004100 4.920458 0.389733 0.389135 0.391296 10 H 0.000004 -0.000187 0.389733 0.501417 -0.023641 -0.023139 11 H 0.003267 0.000036 0.389135 -0.023641 0.506252 -0.023206 12 H -0.000342 -0.000054 0.391296 -0.023139 -0.023206 0.496935 13 C -0.002092 -0.003737 -0.035589 -0.002556 -0.003344 0.002799 14 H 0.003612 0.000187 0.000322 -0.000733 0.003942 -0.000068 15 H -0.000034 0.000225 -0.000502 0.004629 -0.000398 -0.000247 16 O -0.000482 0.010586 0.002112 0.000045 0.000026 -0.000081 17 H -0.000044 0.000198 -0.000083 0.000004 -0.000013 0.000003 18 N -0.030475 -0.032507 0.232378 -0.029921 -0.029722 -0.027541 13 14 15 16 17 18 1 C -0.039807 0.004341 -0.004801 -0.004473 0.000025 0.234240 2 H 0.003543 -0.000158 -0.000042 0.000073 -0.000005 -0.029294 3 H -0.005795 0.000336 -0.000241 0.011013 -0.000288 -0.028624 4 H -0.002218 -0.000023 0.003717 -0.000240 0.000003 -0.030271 5 C -0.033152 -0.005391 0.004593 -0.000085 0.001971 0.225065 6 H 0.003679 -0.000040 -0.000144 0.000204 -0.000018 -0.028514 7 H -0.002092 0.003612 -0.000034 -0.000482 -0.000044 -0.030475 8 H -0.003737 0.000187 0.000225 0.010586 0.000198 -0.032507 9 C -0.035589 0.000322 -0.000502 0.002112 -0.000083 0.232378 10 H -0.002556 -0.000733 0.004629 0.000045 0.000004 -0.029921 11 H -0.003344 0.003942 -0.000398 0.000026 -0.000013 -0.029722 12 H 0.002799 -0.000068 -0.000247 -0.000081 0.000003 -0.027541 13 C 4.733978 0.386345 0.402647 0.274773 -0.025486 0.165874 14 H 0.386345 0.556302 -0.033451 -0.025109 -0.011227 -0.039509 15 H 0.402647 -0.033451 0.530545 -0.037691 0.005453 -0.048967 16 O 0.274773 -0.025109 -0.037691 8.022586 0.297591 -0.062581 17 H -0.025486 -0.011227 0.005453 0.297591 0.377015 0.000484 18 N 0.165874 -0.039509 -0.048967 -0.062581 0.000484 6.962835 Mulliken charges: 1 1 C -0.202807 2 H 0.176864 3 H 0.200875 4 H 0.175564 5 C -0.208589 6 H 0.184397 7 H 0.170731 8 H 0.182084 9 C -0.199577 10 H 0.180734 11 H 0.177353 12 H 0.184001 13 C 0.180140 14 H 0.160323 15 H 0.174710 16 O -0.488266 17 H 0.354417 18 N -0.402952 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350495 5 C 0.328623 9 C 0.342510 13 C 0.515173 16 O -0.133849 18 N -0.402952 Electronic spatial extent (au): = 608.4852 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7883 Z= -1.3316 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0470 ZZ= -30.4792 XY= -2.8300 XZ= 3.0417 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3990 ZZ= -0.8312 XY= -2.8300 XZ= 3.0417 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8215 YYY= 1.2221 ZZZ= 0.5296 XYY= -1.6883 XXY= 7.7574 XXZ= -7.8355 XZZ= -0.7805 YZZ= -0.3530 YYZ= -0.6175 XYZ= 1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2907 YYYY= -175.1758 ZZZZ= -176.0200 XXXY= -22.9189 XXXZ= 16.2090 YYYX= -1.3383 YYYZ= -0.9402 ZZZX= 1.9337 ZZZY= -3.3412 XXYY= -82.0813 XXZZ= -82.6879 YYZZ= -62.5998 XXYZ= 1.0196 YYXZ= 1.2743 ZZXY= -1.5990 N-N= 2.849049329851D+02 E-N=-1.231895982169D+03 KE= 2.866401929358D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351289 29.027823 2 O -14.637525 21.960083 3 O -10.470736 15.888912 4 O -10.412724 15.883936 5 O -10.410939 15.883879 6 O -10.404203 15.883934 7 O -1.244046 2.354065 8 O -1.175407 1.984413 9 O -0.924913 1.422274 10 O -0.919503 1.421130 11 O -0.903888 1.626821 12 O -0.803288 1.580112 13 O -0.734588 1.536228 14 O -0.708025 1.244301 15 O -0.697222 1.266486 16 O -0.669457 1.337241 17 O -0.635627 1.333471 18 O -0.603443 1.141993 19 O -0.594831 1.252824 20 O -0.583686 1.358618 21 O -0.577590 1.185321 22 O -0.574779 1.227084 23 O -0.572419 1.230943 24 O -0.529293 2.014025 25 O -0.487626 2.274179 26 V -0.124593 1.110288 27 V -0.097229 1.335623 28 V -0.068002 1.404352 29 V -0.064431 1.357435 30 V -0.061562 1.746685 31 V -0.050457 1.449760 32 V -0.028781 1.350057 33 V -0.025051 1.388391 34 V -0.018786 1.511883 35 V -0.011968 1.090972 36 V 0.000222 1.312329 37 V 0.006035 1.112100 38 V 0.010634 1.308712 39 V 0.023067 1.305806 40 V 0.037360 1.154809 41 V 0.046710 1.134446 42 V 0.074871 1.979438 43 V 0.290504 1.712183 44 V 0.296773 1.832665 45 V 0.300730 1.836785 46 V 0.313368 1.716639 47 V 0.332288 2.453617 48 V 0.372714 2.480450 49 V 0.421979 1.880019 50 V 0.430422 1.804075 51 V 0.464836 1.872764 52 V 0.537988 2.608782 53 V 0.547896 2.596713 54 V 0.562624 2.770595 55 V 0.584421 2.220510 56 V 0.596192 2.353861 57 V 0.624006 2.256419 58 V 0.644495 2.400578 59 V 0.664594 2.331056 60 V 0.667803 2.386377 61 V 0.683967 2.185425 62 V 0.694521 2.309067 63 V 0.708246 2.312376 64 V 0.722089 2.207961 65 V 0.731617 2.517747 66 V 0.740131 2.493009 67 V 0.742170 2.439753 68 V 0.756620 2.544481 69 V 0.775135 2.530900 70 V 0.780951 2.531539 71 V 0.833734 2.829754 72 V 0.899190 3.144125 73 V 0.990821 2.654012 74 V 1.038164 2.401609 75 V 1.060798 2.419614 76 V 1.192567 2.555489 77 V 1.260197 2.474408 78 V 1.268234 2.488021 79 V 1.278081 2.570787 80 V 1.306428 2.569949 81 V 1.314731 2.586202 82 V 1.429385 2.723908 83 V 1.431975 2.726791 84 V 1.551789 3.181484 85 V 1.602225 3.023344 86 V 1.607970 3.089466 87 V 1.629633 3.177740 88 V 1.637274 3.129486 89 V 1.649746 3.207906 90 V 1.656235 2.979634 91 V 1.689704 3.239718 92 V 1.699194 3.456847 93 V 1.723292 3.259590 94 V 1.824013 2.908366 95 V 1.825236 3.008796 96 V 1.836833 2.911495 97 V 1.857748 3.312275 98 V 1.863284 3.238962 99 V 1.878748 3.248340 100 V 1.892877 3.427042 101 V 1.908257 3.285245 102 V 1.912882 3.223131 103 V 1.917220 3.301434 104 V 1.931487 3.177042 105 V 1.935015 3.318163 106 V 2.053228 3.507275 107 V 2.111093 3.442095 108 V 2.119323 3.458678 109 V 2.143724 3.477004 110 V 2.204329 3.393144 111 V 2.224209 3.407192 112 V 2.231157 3.433856 113 V 2.271038 3.528760 114 V 2.399138 3.662538 115 V 2.406585 3.749760 116 V 2.417540 3.647191 117 V 2.448438 3.593951 118 V 2.451070 3.622938 119 V 2.461272 3.715239 120 V 2.476862 3.640548 121 V 2.489378 3.754500 122 V 2.505362 3.879176 123 V 2.530024 3.877343 124 V 2.637008 4.286731 125 V 2.669075 3.798150 126 V 2.684675 3.958199 127 V 2.702000 3.959847 128 V 2.734555 4.104674 129 V 2.744383 4.158832 130 V 2.747802 4.175850 131 V 2.768376 4.278144 132 V 2.818476 4.288228 133 V 2.976224 4.922312 134 V 3.039666 4.970678 135 V 3.049535 4.958340 136 V 3.068327 5.016051 137 V 3.210183 5.058765 138 V 3.221872 5.097054 139 V 3.223534 5.208049 140 V 3.238828 5.190723 141 V 3.255860 5.142568 142 V 3.282860 5.637221 143 V 3.311223 5.197411 144 V 3.333491 5.346993 145 V 3.797549 9.892334 146 V 3.987799 10.414452 147 V 4.311985 10.166160 148 V 4.334688 10.116018 149 V 4.340120 10.137247 150 V 4.347387 10.183592 Total kinetic energy from orbitals= 2.866401929358D+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: NCH3OH+ MO using opt1 Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28105 2 C 1 S Val( 2S) 1.11564 -0.46697 3 C 1 S Ryd( 3S) 0.00133 1.11952 4 C 1 S Ryd( 4S) 0.00002 4.14321 5 C 1 px Val( 2p) 1.29232 -0.29196 6 C 1 px Ryd( 3p) 0.00333 0.53696 7 C 1 py Val( 2p) 1.25127 -0.28973 8 C 1 py Ryd( 3p) 0.00318 0.52483 9 C 1 pz Val( 2p) 0.81770 -0.25643 10 C 1 pz Ryd( 3p) 0.00343 0.41671 11 C 1 dxy Ryd( 3d) 0.00050 2.08124 12 C 1 dxz Ryd( 3d) 0.00057 2.13952 13 C 1 dyz Ryd( 3d) 0.00047 1.94871 14 C 1 dx2y2 Ryd( 3d) 0.00085 2.29390 15 C 1 dz2 Ryd( 3d) 0.00133 2.11052 16 H 2 S Val( 1S) 0.73254 -0.08632 17 H 2 S Ryd( 2S) 0.00050 0.48130 18 H 2 px Ryd( 2p) 0.00026 2.61503 19 H 2 py Ryd( 2p) 0.00010 2.27819 20 H 2 pz Ryd( 2p) 0.00014 2.23351 21 H 3 S Val( 1S) 0.71597 -0.06910 22 H 3 S Ryd( 2S) 0.00104 0.50177 23 H 3 px Ryd( 2p) 0.00030 2.63804 24 H 3 py Ryd( 2p) 0.00007 2.25284 25 H 3 pz Ryd( 2p) 0.00015 2.27302 26 H 4 S Val( 1S) 0.73334 -0.08689 27 H 4 S Ryd( 2S) 0.00050 0.48621 28 H 4 px Ryd( 2p) 0.00006 2.18257 29 H 4 py Ryd( 2p) 0.00038 2.83591 30 H 4 pz Ryd( 2p) 0.00006 2.11118 31 C 5 S Cor( 1S) 1.99946 -10.28744 32 C 5 S Val( 2S) 1.11197 -0.47223 33 C 5 S Ryd( 3S) 0.00128 1.10860 34 C 5 S Ryd( 4S) 0.00002 4.13894 35 C 5 px Val( 2p) 1.29135 -0.30019 36 C 5 px Ryd( 3p) 0.00357 0.52141 37 C 5 py Val( 2p) 0.79551 -0.26066 38 C 5 py Ryd( 3p) 0.00344 0.39873 39 C 5 pz Val( 2p) 1.28037 -0.29831 40 C 5 pz Ryd( 3p) 0.00314 0.52805 41 C 5 dxy Ryd( 3d) 0.00045 2.04582 42 C 5 dxz Ryd( 3d) 0.00062 2.15888 43 C 5 dyz Ryd( 3d) 0.00038 1.98060 44 C 5 dx2y2 Ryd( 3d) 0.00129 2.13311 45 C 5 dz2 Ryd( 3d) 0.00100 2.22489 46 H 6 S Val( 1S) 0.72688 -0.08818 47 H 6 S Ryd( 2S) 0.00050 0.47607 48 H 6 px Ryd( 2p) 0.00027 2.64456 49 H 6 py Ryd( 2p) 0.00012 2.19504 50 H 6 pz Ryd( 2p) 0.00010 2.27714 51 H 7 S Val( 1S) 0.73692 -0.09746 52 H 7 S Ryd( 2S) 0.00053 0.47596 53 H 7 px Ryd( 2p) 0.00006 2.16945 54 H 7 py Ryd( 2p) 0.00010 2.14511 55 H 7 pz Ryd( 2p) 0.00035 2.78405 56 H 8 S Val( 1S) 0.72710 -0.08703 57 H 8 S Ryd( 2S) 0.00139 0.48943 58 H 8 px Ryd( 2p) 0.00025 2.58339 59 H 8 py Ryd( 2p) 0.00013 2.20099 60 H 8 pz Ryd( 2p) 0.00014 2.33819 61 C 9 S Cor( 1S) 1.99946 -10.28951 62 C 9 S Val( 2S) 1.11158 -0.47377 63 C 9 S Ryd( 3S) 0.00117 1.11091 64 C 9 S Ryd( 4S) 0.00002 4.13710 65 C 9 px Val( 2p) 0.98838 -0.27740 66 C 9 px Ryd( 3p) 0.00304 0.45117 67 C 9 py Val( 2p) 1.21391 -0.29486 68 C 9 py Ryd( 3p) 0.00308 0.50590 69 C 9 pz Val( 2p) 1.16468 -0.29069 70 C 9 pz Ryd( 3p) 0.00308 0.49406 71 C 9 dxy Ryd( 3d) 0.00062 1.99413 72 C 9 dxz Ryd( 3d) 0.00087 2.06678 73 C 9 dyz Ryd( 3d) 0.00047 1.98528 74 C 9 dx2y2 Ryd( 3d) 0.00095 2.24656 75 C 9 dz2 Ryd( 3d) 0.00083 2.24761 76 H 10 S Val( 1S) 0.73010 -0.09188 77 H 10 S Ryd( 2S) 0.00058 0.47973 78 H 10 px Ryd( 2p) 0.00006 2.12312 79 H 10 py Ryd( 2p) 0.00039 2.83040 80 H 10 pz Ryd( 2p) 0.00005 2.15546 81 H 11 S Val( 1S) 0.73251 -0.09408 82 H 11 S Ryd( 2S) 0.00058 0.47720 83 H 11 px Ryd( 2p) 0.00006 2.12766 84 H 11 py Ryd( 2p) 0.00007 2.20472 85 H 11 pz Ryd( 2p) 0.00038 2.77508 86 H 12 S Val( 1S) 0.72511 -0.08819 87 H 12 S Ryd( 2S) 0.00055 0.47396 88 H 12 px Ryd( 2p) 0.00033 2.62537 89 H 12 py Ryd( 2p) 0.00008 2.23354 90 H 12 pz Ryd( 2p) 0.00009 2.25985 91 C 13 S Cor( 1S) 1.99939 -10.36052 92 C 13 S Val( 2S) 1.01814 -0.45914 93 C 13 S Ryd( 3S) 0.00457 1.04921 94 C 13 S Ryd( 4S) 0.00008 4.14403 95 C 13 px Val( 2p) 0.67557 -0.26021 96 C 13 px Ryd( 3p) 0.00604 0.44329 97 C 13 py Val( 2p) 1.12697 -0.30089 98 C 13 py Ryd( 3p) 0.00345 0.54265 99 C 13 pz Val( 2p) 1.06452 -0.28894 100 C 13 pz Ryd( 3p) 0.00471 0.56293 101 C 13 dxy Ryd( 3d) 0.00161 1.95408 102 C 13 dxz Ryd( 3d) 0.00176 2.00695 103 C 13 dyz Ryd( 3d) 0.00088 1.93993 104 C 13 dx2y2 Ryd( 3d) 0.00228 2.17271 105 C 13 dz2 Ryd( 3d) 0.00159 2.26651 106 H 14 S Val( 1S) 0.76102 -0.11531 107 H 14 S Ryd( 2S) 0.00098 0.45766 108 H 14 px Ryd( 2p) 0.00006 2.15291 109 H 14 py Ryd( 2p) 0.00007 2.23025 110 H 14 pz Ryd( 2p) 0.00045 2.79292 111 H 15 S Val( 1S) 0.74922 -0.09726 112 H 15 S Ryd( 2S) 0.00120 0.46590 113 H 15 px Ryd( 2p) 0.00004 2.15524 114 H 15 py Ryd( 2p) 0.00047 2.81676 115 H 15 pz Ryd( 2p) 0.00006 2.24695 116 O 16 S Cor( 1S) 1.99981 -19.16047 117 O 16 S Val( 2S) 1.66983 -1.07333 118 O 16 S Ryd( 3S) 0.00102 1.32591 119 O 16 S Ryd( 4S) 0.00002 3.52347 120 O 16 px Val( 2p) 1.58248 -0.48111 121 O 16 px Ryd( 3p) 0.00198 0.91812 122 O 16 py Val( 2p) 1.70576 -0.47969 123 O 16 py Ryd( 3p) 0.00195 0.95887 124 O 16 pz Val( 2p) 1.75514 -0.49428 125 O 16 pz Ryd( 3p) 0.00132 0.92658 126 O 16 dxy Ryd( 3d) 0.00080 2.19802 127 O 16 dxz Ryd( 3d) 0.00132 2.18980 128 O 16 dyz Ryd( 3d) 0.00152 2.16341 129 O 16 dx2y2 Ryd( 3d) 0.00045 2.00759 130 O 16 dz2 Ryd( 3d) 0.00203 1.87002 131 H 17 S Val( 1S) 0.47551 -0.01571 132 H 17 S Ryd( 2S) 0.00097 0.45391 133 H 17 px Ryd( 2p) 0.00087 2.32535 134 H 17 py Ryd( 2p) 0.00100 2.51114 135 H 17 pz Ryd( 2p) 0.00091 2.40326 136 N 18 S Cor( 1S) 1.99949 -14.46977 137 N 18 S Val( 2S) 1.27220 -0.81622 138 N 18 S Ryd( 3S) 0.00100 1.51661 139 N 18 S Ryd( 4S) 0.00003 3.90279 140 N 18 px Val( 2p) 1.35128 -0.49132 141 N 18 px Ryd( 3p) 0.00048 0.78592 142 N 18 py Val( 2p) 1.34180 -0.48966 143 N 18 py Ryd( 3p) 0.00061 0.80142 144 N 18 pz Val( 2p) 1.34969 -0.48995 145 N 18 pz Ryd( 3p) 0.00060 0.80493 146 N 18 dxy Ryd( 3d) 0.00082 1.89628 147 N 18 dxz Ryd( 3d) 0.00094 1.95958 148 N 18 dyz Ryd( 3d) 0.00078 1.84058 149 N 18 dx2y2 Ryd( 3d) 0.00091 2.09185 150 N 18 dz2 Ryd( 3d) 0.00095 2.08542 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49141 1.99946 4.47694 0.01501 6.49141 H 2 0.26645 0.00000 0.73254 0.00100 0.73355 H 3 0.28246 0.00000 0.71597 0.00156 0.71754 H 4 0.26566 0.00000 0.73334 0.00101 0.73434 C 5 -0.49384 1.99946 4.47920 0.01518 6.49384 H 6 0.27212 0.00000 0.72688 0.00099 0.72788 H 7 0.26205 0.00000 0.73692 0.00104 0.73795 H 8 0.27099 0.00000 0.72710 0.00190 0.72901 C 9 -0.49215 1.99946 4.47855 0.01414 6.49215 H 10 0.26882 0.00000 0.73010 0.00108 0.73118 H 11 0.26640 0.00000 0.73251 0.00109 0.73360 H 12 0.27385 0.00000 0.72511 0.00105 0.72615 C 13 0.08846 1.99939 3.88520 0.02695 5.91154 H 14 0.23743 0.00000 0.76102 0.00156 0.76257 H 15 0.24902 0.00000 0.74922 0.00177 0.75098 O 16 -0.72546 1.99981 6.71322 0.01243 8.72546 H 17 0.52074 0.00000 0.47551 0.00375 0.47926 N 18 -0.32160 1.99949 5.31497 0.00714 7.32160 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.74) H 8 1S( 0.73) C 9 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 14 1S( 0.76) H 15 1S( 0.75) O 16 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 17 1S( 0.48) N 18 [core]2S( 1.27)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.69153 0.30847 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69447 ( 99.196% of 38) ================== ============================ Total Lewis 49.69153 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24573 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30847 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99048) BD ( 1) C 1 - H 2 ( 63.32%) 0.7958* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 0.7008 -0.0109 0.3617 -0.0128 0.3348 0.0201 0.0150 0.0098 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0175 -0.0077 -0.0127 2. (1.99057) BD ( 1) C 1 - H 3 ( 64.22%) 0.8014* C 1 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.7102 0.0135 0.2879 -0.0125 0.3776 0.0170 -0.0122 -0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0187 -0.0058 -0.0124 3. (1.99083) BD ( 1) C 1 - H 4 ( 63.30%) 0.7956* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 -0.0474 -0.0007 0.8561 -0.0075 -0.0378 -0.0261 0.0022 0.0000 -0.0025 0.0195 0.0118 ( 36.70%) 0.6058* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0011 -0.0222 0.0056 4. (1.98442) BD ( 1) C 1 - N 18 ( 33.59%) 0.5796* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0366 0.0001 0.2283 0.0106 -0.8597 -0.0363 -0.0005 0.0027 -0.0174 -0.0022 0.0365 ( 66.41%) 0.8149* N 18 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0387 0.0008 -0.2250 0.0001 0.8327 0.0007 -0.0007 0.0020 -0.0074 -0.0009 0.0157 5. (1.99045) BD ( 1) C 5 - H 6 ( 63.61%) 0.7976* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 0.7303 -0.0137 0.2889 0.0205 0.3422 -0.0085 0.0085 0.0140 0.0041 0.0141 -0.0052 ( 36.39%) 0.6032* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0180 -0.0115 -0.0082 6. (1.99111) BD ( 1) C 5 - H 7 ( 63.13%) 0.7945* C 5 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.0480 -0.0027 -0.1977 -0.0241 0.8342 -0.0119 0.0002 -0.0023 0.0054 -0.0002 -0.0224 ( 36.87%) 0.6072* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0005 0.0095 -0.0209 7. (1.99098) BD ( 1) C 5 - H 8 ( 63.67%) 0.7980* C 5 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 -0.6807 0.0126 0.2969 0.0201 0.4259 -0.0081 -0.0082 -0.0163 0.0053 0.0120 -0.0019 ( 36.33%) 0.6027* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0168 -0.0108 -0.0111 8. (1.98524) BD ( 1) C 5 - N 18 ( 34.06%) 0.5836* C 5 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 -0.0007 0.0008 -0.8856 -0.0377 0.0677 0.0033 0.0002 0.0002 -0.0052 -0.0345 -0.0199 ( 65.94%) 0.8120* N 18 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0014 0.0005 0.8600 0.0020 -0.0729 -0.0001 0.0007 -0.0003 -0.0027 -0.0154 -0.0088 9. (1.99060) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.0444 -0.0224 0.8542 -0.0047 -0.0633 0.0135 -0.0052 0.0001 0.0049 0.0188 0.0109 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0028 -0.0228 -0.0004 10. (1.99084) BD ( 1) C 9 - H 11 ( 63.35%) 0.7959* C 9 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 0.0559 -0.0227 -0.2504 0.0140 0.8186 -0.0009 0.0015 -0.0056 0.0125 0.0020 -0.0183 ( 36.65%) 0.6054* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0026 0.0046 -0.0224 11. (1.99029) BD ( 1) C 9 - H 12 ( 63.69%) 0.7981* C 9 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 0.7154 0.0064 0.2989 -0.0156 0.3649 -0.0193 0.0122 0.0148 0.0072 0.0086 -0.0033 ( 36.31%) 0.6025* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0211 -0.0057 -0.0070 12. (1.98454) BD ( 1) C 9 - N 18 ( 34.07%) 0.5837* C 9 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6926 -0.0276 0.3416 0.0153 0.4367 0.0200 -0.0208 -0.0265 0.0135 0.0163 -0.0056 ( 65.93%) 0.8120* N 18 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.6710 0.0027 -0.3322 0.0002 -0.4273 0.0002 -0.0092 -0.0123 0.0060 0.0076 -0.0025 13. (1.99024) BD ( 1) C 13 - H 14 ( 62.33%) 0.7895* C 13 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.0075 0.0157 -0.2164 0.0248 0.8180 -0.0093 -0.0006 0.0025 0.0125 0.0032 -0.0217 ( 37.67%) 0.6137* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0010 0.0029 -0.0233 14. (1.98441) BD ( 1) C 13 - H 15 ( 62.92%) 0.7932* C 13 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 -0.0358 0.0295 0.8385 -0.0147 -0.1209 0.0167 0.0051 -0.0013 0.0077 0.0214 0.0092 ( 37.08%) 0.6089* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0016 -0.0233 0.0017 15. (1.99697) BD ( 1) C 13 - O 16 ( 33.90%) 0.5822* C 13 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6916 -0.0486 0.3346 0.0029 0.4089 0.0230 -0.0282 -0.0316 0.0156 0.0185 -0.0074 ( 66.10%) 0.8130* O 16 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6521 0.0052 -0.2698 -0.0071 -0.4223 -0.0002 -0.0058 -0.0233 0.0011 0.0135 0.0059 16. (1.98195) BD ( 1) C 13 - N 18 ( 32.72%) 0.5720* C 13 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 -0.7171 -0.0206 -0.3677 -0.0077 -0.3816 -0.0037 -0.0247 -0.0249 -0.0101 -0.0185 0.0102 ( 67.28%) 0.8202* N 18 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 0.7401 -0.0032 0.3145 -0.0015 0.3438 -0.0026 -0.0092 -0.0105 -0.0043 -0.0088 0.0045 17. (1.98889) BD ( 1) O 16 - H 17 ( 76.26%) 0.8733* O 16 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 -0.4311 -0.0283 0.6319 0.0164 -0.4382 0.0092 -0.0049 0.0036 -0.0224 -0.0099 0.0100 ( 23.74%) 0.4872* H 17 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0271 -0.0325 0.0223 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99939) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99981) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99949) CR ( 1) N 18 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97912) LP ( 1) O 16 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 -0.2784 -0.0037 -0.2498 0.0063 0.6359 -0.0069 -0.0111 0.0136 0.0121 0.0016 -0.0168 25. (1.90253) LP ( 2) O 16 s( 0.14%)p99.99( 99.75%)d 0.88( 0.12%) 0.0001 0.0360 0.0072 -0.0006 0.5567 -0.0087 0.6810 -0.0085 0.4729 -0.0063 0.0147 -0.0096 -0.0155 0.0019 -0.0251 26. (0.00335) RY*( 1) C 1 s( 0.31%)p99.99( 92.26%)d23.68( 7.43%) 0.0000 -0.0024 0.0558 -0.0037 0.0169 0.8250 0.0124 0.4481 -0.0033 0.2014 -0.0133 -0.2307 -0.1146 -0.0742 -0.0473 27. (0.00310) RY*( 2) C 1 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0122 0.0010 0.0119 0.4850 -0.0172 -0.7891 -0.0059 -0.2242 0.0079 -0.1535 0.1973 0.1257 0.1135 28. (0.00162) RY*( 3) C 1 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 -0.0051 -0.0632 0.0115 -0.2109 -0.0448 0.6372 0.0063 0.0789 -0.0266 0.0282 0.1059 29. (0.00031) RY*( 4) C 1 s( 42.40%)p 1.17( 49.72%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 0.0051 -0.0178 -0.0080 0.2008 0.0317 -0.6749 -0.0274 -0.0828 -0.1172 -0.0613 0.2319 30. (0.00004) RY*( 5) C 1 s( 8.51%)p 0.38( 3.27%)d10.37( 88.22%) 31. (0.00002) RY*( 6) C 1 s( 0.74%)p 8.97( 6.65%)d99.99( 92.61%) 32. (0.00002) RY*( 7) C 1 s( 0.02%)p99.99( 6.84%)d99.99( 93.14%) 33. (0.00001) RY*( 8) C 1 s( 2.73%)p 0.81( 2.21%)d34.81( 95.06%) 34. (0.00001) RY*( 9) C 1 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 35. (0.00000) RY*(10) C 1 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 36. (0.00050) RY*( 1) H 2 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 0.0308 0.0074 0.0172 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.18%)p99.99( 99.82%) 40. (0.00105) RY*( 1) H 3 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0693 0.0048 0.0830 41. (0.00007) RY*( 2) H 3 s( 1.13%)p87.15( 98.87%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 44. (0.00051) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0010 -0.0334 0.0198 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.01%)p 1.00( 99.99%) 47. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00365) RY*( 1) C 5 s( 0.33%)p99.99( 92.97%)d20.34( 6.70%) 0.0000 -0.0032 0.0572 -0.0033 0.0199 0.8393 -0.0090 0.1895 0.0114 0.4346 -0.2228 -0.0415 -0.1142 0.0119 0.0498 49. (0.00306) RY*( 2) C 5 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0114 -0.0019 -0.0096 -0.4482 0.0010 0.0698 0.0177 0.8336 0.1453 0.0404 -0.2596 -0.0162 0.0918 50. (0.00152) RY*( 3) C 5 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.84%) 0.0000 -0.0069 0.7125 0.0046 -0.0035 -0.1056 -0.0475 0.6681 0.0026 -0.1183 0.0814 0.0176 0.0354 -0.0568 -0.0838 51. (0.00035) RY*( 4) C 5 s( 43.47%)p 1.08( 46.98%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 0.0034 0.0317 0.0316 -0.6791 -0.0023 0.0814 -0.1408 -0.0293 -0.0515 -0.2500 -0.0980 52. (0.00005) RY*( 5) C 5 s( 3.32%)p 2.50( 8.29%)d26.63( 88.39%) 53. (0.00002) RY*( 6) C 5 s( 1.86%)p 4.24( 7.88%)d48.57( 90.26%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.33%)d99.99( 99.66%) 55. (0.00001) RY*( 8) C 5 s( 2.07%)p 1.67( 3.45%)d45.63( 94.48%) 56. (0.00002) RY*( 9) C 5 s( 15.59%)p 0.05( 0.73%)d 5.37( 83.68%) 57. (0.00000) RY*(10) C 5 s( 82.54%)p 0.03( 2.23%)d 0.18( 15.24%) 58. (0.00050) RY*( 1) H 6 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 0.0361 0.0182 0.0163 59. (0.00005) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) 60. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00053) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0007 0.0154 -0.0349 63. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00140) RY*( 1) H 8 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0407 0.0841 0.0091 67. (0.00006) RY*( 2) H 8 s( 0.77%)p99.99( 99.23%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.16%)p99.99( 99.84%) 70. (0.00303) RY*( 1) C 9 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 -0.0015 -0.0104 -0.0168 -0.7666 0.0126 0.5560 0.1500 -0.1090 -0.0588 0.1401 0.2117 71. (0.00297) RY*( 2) C 9 s( 0.59%)p99.99( 89.70%)d16.47( 9.71%) 0.0000 0.0009 0.0768 0.0020 -0.0184 -0.5574 -0.0083 -0.4437 -0.0119 -0.6236 0.0577 0.0769 -0.0701 0.2286 -0.1753 72. (0.00116) RY*( 3) C 9 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7764 0.0071 -0.0312 0.5257 0.0182 -0.1792 0.0227 -0.2582 -0.0807 -0.0904 0.0660 0.0329 -0.0085 73. (0.00027) RY*( 4) C 9 s( 36.61%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 0.0261 -0.5883 -0.0135 0.3098 -0.0176 0.3966 -0.0902 -0.1094 0.0455 0.0955 -0.0439 74. (0.00003) RY*( 5) C 9 s( 0.89%)p10.26( 9.11%)d99.99( 90.00%) 75. (0.00002) RY*( 6) C 9 s( 2.05%)p 1.16( 2.38%)d46.63( 95.57%) 76. (0.00001) RY*( 7) C 9 s( 2.20%)p 0.13( 0.28%)d44.39( 97.53%) 77. (0.00001) RY*( 8) C 9 s( 1.73%)p 1.12( 1.94%)d55.55( 96.33%) 78. (0.00001) RY*( 9) C 9 s( 0.02%)p99.99( 6.83%)d99.99( 93.16%) 79. (0.00000) RY*(10) C 9 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 80. (0.00058) RY*( 1) H 10 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0429 -0.0325 0.0075 81. (0.00005) RY*( 2) H 10 s( 0.12%)p99.99( 99.88%) 82. (0.00005) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 83. (0.00000) RY*( 4) H 10 s( 0.22%)p99.99( 99.78%) 84. (0.00058) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0299 0.0148 -0.0315 85. (0.00005) RY*( 2) H 11 s( 0.05%)p99.99( 99.95%) 86. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 87. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 88. (0.00055) RY*( 1) H 12 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 0.0367 0.0217 0.0297 89. (0.00005) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 90. (0.00005) RY*( 3) H 12 s( 0.05%)p99.99( 99.95%) 91. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 92. (0.00541) RY*( 1) C 13 s( 2.24%)p33.43( 74.80%)d10.27( 22.97%) 0.0000 -0.0277 0.1314 0.0658 0.0463 -0.6736 0.0044 -0.2947 0.0172 0.4528 -0.2091 -0.0238 0.1592 -0.3336 0.2208 93. (0.00513) RY*( 2) C 13 s( 31.44%)p 1.61( 50.64%)d 0.57( 17.92%) 0.0000 0.0113 0.5604 -0.0152 -0.0094 -0.0978 0.0433 0.0197 0.0259 -0.7027 -0.1193 -0.1327 0.1411 -0.3457 0.0891 94. (0.00280) RY*( 3) C 13 s( 5.81%)p14.27( 82.86%)d 1.95( 11.33%) 0.0000 0.0171 0.2373 -0.0383 -0.0149 0.4119 -0.0186 -0.8090 0.0344 0.0518 -0.0776 -0.0860 -0.0363 0.2218 0.2223 95. (0.00163) RY*( 4) C 13 s( 12.75%)p 1.30( 16.60%)d 5.54( 70.66%) 0.0000 0.0062 0.3527 -0.0550 -0.0130 0.0503 -0.0032 0.3033 0.0175 0.2664 0.5557 -0.3867 0.0026 0.1195 0.4837 96. (0.00103) RY*( 5) C 13 s( 39.50%)p 0.12( 4.87%)d 1.41( 55.63%) 0.0000 0.0065 0.6236 0.0785 -0.0397 -0.0924 0.0122 0.0577 0.0142 0.1868 0.1337 0.6019 -0.1303 0.2506 -0.3105 97. (0.00064) RY*( 6) C 13 s( 0.91%)p47.05( 42.63%)d62.32( 56.46%) 0.0000 0.0228 0.0677 -0.0629 -0.0297 0.5447 0.0076 0.2129 0.0116 0.2884 -0.2137 0.3430 0.0708 -0.5757 0.2547 98. (0.00011) RY*( 7) C 13 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.27%) 0.0000 0.0053 0.2257 0.5514 0.0157 0.2230 -0.0013 0.1244 -0.0101 0.2583 -0.2714 -0.4802 0.1823 0.0037 -0.4187 99. (0.00002) RY*( 8) C 13 s( 1.34%)p 7.61( 10.19%)d66.13( 88.48%) 100. (0.00001) RY*( 9) C 13 s( 0.77%)p 0.72( 0.56%)d99.99( 98.67%) 101. (0.00000) RY*(10) C 13 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.06%) 102. (0.00100) RY*( 1) H 14 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0888 0.0323 -0.0918 103. (0.00008) RY*( 2) H 14 s( 0.18%)p99.99( 99.82%) 104. (0.00004) RY*( 3) H 14 s( 1.12%)p88.08( 98.88%) 105. (0.00001) RY*( 4) H 14 s( 0.49%)p99.99( 99.51%) 106. (0.00124) RY*( 1) H 15 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.0425 -0.1156 0.0925 107. (0.00006) RY*( 2) H 15 s( 0.22%)p99.99( 99.78%) 108. (0.00003) RY*( 3) H 15 s( 1.48%)p66.74( 98.52%) 109. (0.00001) RY*( 4) H 15 s( 0.73%)p99.99( 99.27%) 110. (0.00185) RY*( 1) O 16 s( 3.04%)p29.33( 89.25%)d 2.53( 7.70%) 0.0000 -0.0007 0.1716 -0.0314 0.0034 0.2208 0.0050 0.7555 -0.0021 -0.5224 0.1673 -0.0845 0.0012 0.1305 0.1577 111. (0.00125) RY*( 2) O 16 s( 8.27%)p10.56( 87.33%)d 0.53( 4.40%) 0.0000 -0.0045 0.2874 -0.0098 -0.0043 -0.6002 -0.0071 -0.3403 -0.0077 -0.6303 -0.0269 -0.1278 0.0664 -0.1008 0.1110 112. (0.00015) RY*( 3) O 16 s( 74.90%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0833 -0.0025 -0.1200 0.0000 0.0834 -0.0132 0.4135 0.0758 -0.0226 -0.0384 0.2184 -0.0558 113. (0.00006) RY*( 4) O 16 s( 5.04%)p16.85( 84.94%)d 1.99( 10.02%) 114. (0.00000) RY*( 5) O 16 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 115. (0.00001) RY*( 6) O 16 s( 1.33%)p 2.07( 2.76%)d71.90( 95.90%) 116. (0.00000) RY*( 7) O 16 s( 2.07%)p 3.18( 6.59%)d44.11( 91.34%) 117. (0.00001) RY*( 8) O 16 s( 0.01%)p99.99( 4.38%)d99.99( 95.61%) 118. (0.00001) RY*( 9) O 16 s( 5.65%)p 0.82( 4.61%)d15.87( 89.73%) 119. (0.00000) RY*(10) O 16 s( 0.04%)p20.22( 0.90%)d99.99( 99.05%) 120. (0.00123) RY*( 1) H 17 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7404 0.3945 0.5402 0.0650 121. (0.00081) RY*( 2) H 17 s( 21.72%)p 3.60( 78.28%) 0.0094 0.4660 -0.1713 -0.4224 -0.7583 122. (0.00064) RY*( 3) H 17 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4471 -0.7079 -0.1588 0.5232 123. (0.00001) RY*( 4) H 17 s( 3.69%)p26.12( 96.31%) 124. (0.00128) RY*( 1) N 18 s( 52.82%)p 0.85( 44.92%)d 0.04( 2.25%) 0.0000 0.0011 0.7248 -0.0536 0.0052 -0.1561 0.0035 0.3967 0.0027 0.5171 0.0038 0.0704 0.1033 0.0827 -0.0083 125. (0.00087) RY*( 2) N 18 s( 19.06%)p 3.21( 61.25%)d 1.03( 19.69%) 0.0000 0.0005 0.4312 0.0678 0.0070 0.5722 0.0011 -0.5296 -0.0013 -0.0678 -0.0307 0.4096 0.0791 -0.1306 0.0696 126. (0.00068) RY*( 3) N 18 s( 5.72%)p 0.82( 4.67%)d15.67( 89.61%) 0.0000 0.0004 0.2373 0.0298 0.0027 0.1703 0.0010 -0.0526 -0.0031 -0.1221 0.7455 -0.4748 -0.3071 0.0442 0.1365 127. (0.00065) RY*( 4) N 18 s( 0.84%)p 0.52( 0.43%)d99.99( 98.73%) 0.0000 0.0004 0.0878 0.0263 0.0023 -0.0345 -0.0059 0.0517 -0.0054 -0.0203 -0.2064 0.2179 -0.9081 -0.0078 -0.2691 128. (0.00058) RY*( 5) N 18 s( 7.89%)p 0.76( 6.02%)d10.91( 86.09%) 0.0000 0.0014 0.2777 0.0422 -0.0161 -0.0781 0.0032 -0.1067 -0.0083 -0.2059 -0.5678 -0.5035 -0.1127 -0.1063 0.5109 129. (0.00055) RY*( 6) N 18 s( 1.28%)p 4.20( 5.38%)d72.75( 93.33%) 0.0000 0.0005 0.1132 0.0028 -0.0064 -0.0508 -0.0152 -0.2039 0.0097 0.0966 -0.0764 -0.3996 0.1173 -0.5796 -0.6466 130. (0.00042) RY*( 7) N 18 s( 3.07%)p 2.02( 6.19%)d29.61( 90.75%) 0.0000 0.0007 0.1448 0.0984 -0.0043 0.0757 0.0115 -0.1869 0.0139 -0.1444 -0.1846 -0.2529 0.1115 0.7765 -0.4406 131. (0.00029) RY*( 8) N 18 s( 8.99%)p 8.91( 80.11%)d 1.21( 10.90%) 0.0000 0.0019 0.2935 0.0614 0.0040 -0.1160 -0.0042 0.4052 0.0029 -0.7896 0.0548 0.1928 0.1573 -0.1374 -0.1587 132. (0.00020) RY*( 9) N 18 s( 2.56%)p34.98( 89.40%)d 3.15( 8.05%) 0.0000 0.0044 0.1596 0.0086 0.0051 -0.7671 0.0009 -0.5485 -0.0029 -0.0683 0.1862 0.1986 0.0007 0.0454 0.0656 133. (0.00001) RY*(10) N 18 s( 97.78%)p 0.02( 1.76%)d 0.00( 0.47%) 134. (0.00457) BD*( 1) C 1 - H 2 ( 36.68%) 0.6056* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 -0.7008 0.0109 -0.3617 0.0128 -0.3348 -0.0201 -0.0150 -0.0098 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0175 0.0077 0.0127 135. (0.00645) BD*( 1) C 1 - H 3 ( 35.78%) 0.5982* C 1 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.7102 -0.0135 -0.2879 0.0125 -0.3776 -0.0170 0.0122 0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0187 0.0058 0.0124 136. (0.00475) BD*( 1) C 1 - H 4 ( 36.70%) 0.6058* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.0474 0.0007 -0.8561 0.0075 0.0378 0.0261 -0.0022 0.0000 0.0025 -0.0195 -0.0118 ( 63.30%) -0.7956* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0011 0.0222 -0.0056 137. (0.01841) BD*( 1) C 1 - N 18 ( 66.41%) 0.8149* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0366 0.0001 0.2283 0.0106 -0.8597 -0.0363 -0.0005 0.0027 -0.0174 -0.0022 0.0365 ( 33.59%) -0.5796* N 18 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0387 0.0008 -0.2250 0.0001 0.8327 0.0007 -0.0007 0.0020 -0.0074 -0.0009 0.0157 138. (0.00477) BD*( 1) C 5 - H 6 ( 36.39%) 0.6032* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 -0.7303 0.0137 -0.2889 -0.0205 -0.3422 0.0085 -0.0085 -0.0140 -0.0041 -0.0141 0.0052 ( 63.61%) -0.7976* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0180 0.0115 0.0082 139. (0.00504) BD*( 1) C 5 - H 7 ( 36.87%) 0.6072* C 5 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.0480 0.0027 0.1977 0.0241 -0.8342 0.0119 -0.0002 0.0023 -0.0054 0.0002 0.0224 ( 63.13%) -0.7945* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0005 -0.0095 0.0209 140. (0.00663) BD*( 1) C 5 - H 8 ( 36.33%) 0.6027* C 5 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 0.6807 -0.0126 -0.2969 -0.0201 -0.4259 0.0081 0.0082 0.0163 -0.0053 -0.0120 0.0019 ( 63.67%) -0.7980* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0168 0.0108 0.0111 141. (0.01906) BD*( 1) C 5 - N 18 ( 65.94%) 0.8120* C 5 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 -0.0007 0.0008 -0.8856 -0.0377 0.0677 0.0033 0.0002 0.0002 -0.0052 -0.0345 -0.0199 ( 34.06%) -0.5836* N 18 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0014 0.0005 0.8600 0.0020 -0.0729 -0.0001 0.0007 -0.0003 -0.0027 -0.0154 -0.0088 142. (0.00521) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.0444 0.0224 -0.8542 0.0047 0.0633 -0.0135 0.0052 -0.0001 -0.0049 -0.0188 -0.0109 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0028 0.0228 0.0004 143. (0.00514) BD*( 1) C 9 - H 11 ( 36.65%) 0.6054* C 9 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 -0.0559 0.0227 0.2504 -0.0140 -0.8186 0.0009 -0.0015 0.0056 -0.0125 -0.0020 0.0183 ( 63.35%) -0.7959* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0026 -0.0046 0.0224 144. (0.00457) BD*( 1) C 9 - H 12 ( 36.31%) 0.6025* C 9 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 -0.7154 -0.0064 -0.2989 0.0156 -0.3649 0.0193 -0.0122 -0.0148 -0.0072 -0.0086 0.0033 ( 63.69%) -0.7981* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0211 0.0057 0.0070 145. (0.01703) BD*( 1) C 9 - N 18 ( 65.93%) 0.8120* C 9 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6926 -0.0276 0.3416 0.0153 0.4367 0.0200 -0.0208 -0.0265 0.0135 0.0163 -0.0056 ( 34.07%) -0.5837* N 18 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.6710 0.0027 -0.3322 0.0002 -0.4273 0.0002 -0.0092 -0.0123 0.0060 0.0076 -0.0025 146. (0.01894) BD*( 1) C 13 - H 14 ( 37.67%) 0.6137* C 13 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.0075 -0.0157 0.2164 -0.0248 -0.8180 0.0093 0.0006 -0.0025 -0.0125 -0.0032 0.0217 ( 62.33%) -0.7895* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0010 -0.0029 0.0233 147. (0.02208) BD*( 1) C 13 - H 15 ( 37.08%) 0.6089* C 13 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 0.0358 -0.0295 -0.8385 0.0147 0.1209 -0.0167 -0.0051 0.0013 -0.0077 -0.0214 -0.0092 ( 62.92%) -0.7932* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0016 0.0233 -0.0017 148. (0.00724) BD*( 1) C 13 - O 16 ( 66.10%) 0.8130* C 13 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6916 -0.0486 0.3346 0.0029 0.4089 0.0230 -0.0282 -0.0316 0.0156 0.0185 -0.0074 ( 33.90%) -0.5822* O 16 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6521 0.0052 -0.2698 -0.0071 -0.4223 -0.0002 -0.0058 -0.0233 0.0011 0.0135 0.0059 149. (0.08998) BD*( 1) C 13 - N 18 ( 67.28%) 0.8202* C 13 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 -0.7171 -0.0206 -0.3677 -0.0077 -0.3816 -0.0037 -0.0247 -0.0249 -0.0101 -0.0185 0.0102 ( 32.72%) -0.5720* N 18 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 0.7401 -0.0032 0.3145 -0.0015 0.3438 -0.0026 -0.0092 -0.0105 -0.0043 -0.0088 0.0045 150. (0.00587) BD*( 1) O 16 - H 17 ( 23.74%) 0.4872* O 16 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 0.4311 0.0283 -0.6319 -0.0164 0.4382 -0.0092 0.0049 -0.0036 0.0224 0.0099 -0.0100 ( 76.26%) -0.8733* H 17 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 -0.0271 0.0325 -0.0223 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. BD ( 1) C 13 - H 14 166.7 82.8 166.6 96.9 3.3 -- -- -- 14. BD ( 1) C 13 - H 15 82.8 274.0 82.8 270.4 3.6 -- -- -- 15. BD ( 1) C 13 - O 16 60.8 156.4 62.0 155.5 1.5 120.6 337.2 1.6 16. BD ( 1) C 13 - N 18 66.7 23.8 65.0 27.0 3.4 -- -- -- 17. BD ( 1) O 16 - H 17 121.8 123.4 118.4 125.3 3.8 -- -- -- 24. LP ( 1) O 16 -- -- 30.6 220.8 -- -- -- -- 25. LP ( 2) O 16 -- -- 61.7 50.8 -- -- -- -- 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 /149. BD*( 1) C 13 - N 18 2.62 0.72 0.040 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 9 - N 18 2.75 0.77 0.041 3. BD ( 1) C 1 - H 4 /141. BD*( 1) C 5 - N 18 2.67 0.77 0.041 4. BD ( 1) C 1 - N 18 / 49. RY*( 2) C 5 0.93 1.60 0.034 4. BD ( 1) C 1 - N 18 / 70. RY*( 1) C 9 0.86 1.60 0.033 4. BD ( 1) C 1 - N 18 / 92. RY*( 1) C 13 0.77 1.78 0.033 4. BD ( 1) C 1 - N 18 /139. BD*( 1) C 5 - H 7 1.15 1.17 0.033 4. BD ( 1) C 1 - N 18 /141. BD*( 1) C 5 - N 18 0.67 0.97 0.023 4. BD ( 1) C 1 - N 18 /143. BD*( 1) C 9 - H 11 1.14 1.18 0.033 4. BD ( 1) C 1 - N 18 /145. BD*( 1) C 9 - N 18 0.66 0.97 0.023 4. BD ( 1) C 1 - N 18 /146. BD*( 1) C 13 - H 14 0.77 1.16 0.027 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 13 - N 18 2.70 0.73 0.040 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 18 2.66 0.78 0.041 7. BD ( 1) C 5 - H 8 /145. BD*( 1) C 9 - N 18 2.76 0.78 0.042 8. BD ( 1) C 5 - N 18 / 27. RY*( 2) C 1 0.92 1.59 0.034 8. BD ( 1) C 5 - N 18 / 70. RY*( 1) C 9 1.06 1.61 0.037 8. BD ( 1) C 5 - N 18 / 94. RY*( 3) C 13 1.13 1.69 0.039 8. BD ( 1) C 5 - N 18 /136. BD*( 1) C 1 - H 4 1.05 1.19 0.032 8. BD ( 1) C 5 - N 18 /137. BD*( 1) C 1 - N 18 0.67 0.98 0.023 8. BD ( 1) C 5 - N 18 /142. BD*( 1) C 9 - H 10 1.11 1.18 0.032 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 9 - N 18 0.65 0.98 0.023 8. BD ( 1) C 5 - N 18 /147. BD*( 1) C 13 - H 15 0.64 1.19 0.025 9. BD ( 1) C 9 - H 10 /141. BD*( 1) C 5 - N 18 2.73 0.78 0.041 10. BD ( 1) C 9 - H 11 /137. BD*( 1) C 1 - N 18 2.69 0.78 0.041 11. BD ( 1) C 9 - H 12 /149. BD*( 1) C 13 - N 18 2.59 0.73 0.040 12. BD ( 1) C 9 - N 18 / 27. RY*( 2) C 1 1.00 1.59 0.036 12. BD ( 1) C 9 - N 18 / 49. RY*( 2) C 5 0.99 1.60 0.036 12. BD ( 1) C 9 - N 18 /135. BD*( 1) C 1 - H 3 1.01 1.21 0.031 12. BD ( 1) C 9 - N 18 /137. BD*( 1) C 1 - N 18 0.68 0.98 0.023 12. BD ( 1) C 9 - N 18 /140. BD*( 1) C 5 - H 8 1.09 1.19 0.032 12. BD ( 1) C 9 - N 18 /141. BD*( 1) C 5 - N 18 0.68 0.98 0.023 12. BD ( 1) C 9 - N 18 /148. BD*( 1) C 13 - O 16 1.68 1.06 0.038 13. BD ( 1) C 13 - H 14 /110. RY*( 1) O 16 0.51 1.74 0.027 13. BD ( 1) C 13 - H 14 /137. BD*( 1) C 1 - N 18 2.32 0.80 0.039 14. BD ( 1) C 13 - H 15 /110. RY*( 1) O 16 1.02 1.73 0.038 14. BD ( 1) C 13 - H 15 /141. BD*( 1) C 5 - N 18 2.58 0.79 0.040 14. BD ( 1) C 13 - H 15 /150. BD*( 1) O 16 - H 17 2.22 1.01 0.042 15. BD ( 1) C 13 - O 16 /145. BD*( 1) C 9 - N 18 0.97 1.14 0.030 16. BD ( 1) C 13 - N 18 / 26. RY*( 1) C 1 1.22 1.54 0.039 16. BD ( 1) C 13 - N 18 / 48. RY*( 1) C 5 1.16 1.51 0.038 16. BD ( 1) C 13 - N 18 / 71. RY*( 2) C 9 1.29 1.57 0.040 16. BD ( 1) C 13 - N 18 /111. RY*( 2) O 16 0.55 1.80 0.028 16. BD ( 1) C 13 - N 18 /134. BD*( 1) C 1 - H 2 1.19 1.16 0.033 16. BD ( 1) C 13 - N 18 /137. BD*( 1) C 1 - N 18 0.57 0.95 0.021 16. BD ( 1) C 13 - N 18 /138. BD*( 1) C 5 - H 6 1.23 1.16 0.034 16. BD ( 1) C 13 - N 18 /141. BD*( 1) C 5 - N 18 0.55 0.95 0.020 16. BD ( 1) C 13 - N 18 /144. BD*( 1) C 9 - H 12 1.18 1.16 0.033 17. BD ( 1) O 16 - H 17 / 92. RY*( 1) C 13 0.95 1.78 0.037 17. BD ( 1) O 16 - H 17 / 93. RY*( 2) C 13 0.86 1.92 0.036 17. BD ( 1) O 16 - H 17 /146. BD*( 1) C 13 - H 14 0.63 1.17 0.024 17. BD ( 1) O 16 - H 17 /147. BD*( 1) C 13 - H 15 1.86 1.18 0.042 17. BD ( 1) O 16 - H 17 /149. BD*( 1) C 13 - N 18 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.52 10.76 0.067 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.61 10.80 0.073 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.52 10.76 0.067 18. CR ( 1) C 1 /131. RY*( 8) N 18 0.78 11.24 0.084 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.54 10.76 0.068 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.51 10.76 0.066 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.57 10.79 0.070 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.53 10.77 0.068 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.52 10.76 0.067 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.54 10.76 0.068 21. CR ( 1) C 13 /132. RY*( 9) N 18 0.54 11.21 0.069 21. CR ( 1) C 13 /148. BD*( 1) C 13 - O 16 0.52 10.51 0.066 21. CR ( 1) C 13 /150. BD*( 1) O 16 - H 17 0.54 10.65 0.067 22. CR ( 1) O 16 / 92. RY*( 1) C 13 0.89 20.04 0.119 22. CR ( 1) O 16 / 93. RY*( 2) C 13 0.59 20.18 0.097 22. CR ( 1) O 16 / 94. RY*( 3) C 13 0.91 19.94 0.121 23. CR ( 1) N 18 / 28. RY*( 3) C 1 0.85 15.33 0.102 23. CR ( 1) N 18 / 50. RY*( 3) C 5 0.89 15.31 0.104 23. CR ( 1) N 18 / 72. RY*( 3) C 9 0.78 15.38 0.098 24. LP ( 1) O 16 / 92. RY*( 1) C 13 0.89 1.64 0.034 24. LP ( 1) O 16 / 93. RY*( 2) C 13 0.66 1.78 0.031 24. LP ( 1) O 16 / 94. RY*( 3) C 13 0.71 1.54 0.030 24. LP ( 1) O 16 / 95. RY*( 4) C 13 0.73 2.45 0.038 24. LP ( 1) O 16 /122. RY*( 3) H 17 0.62 2.60 0.036 24. LP ( 1) O 16 /146. BD*( 1) C 13 - H 14 3.97 1.02 0.057 24. LP ( 1) O 16 /147. BD*( 1) C 13 - H 15 1.21 1.04 0.032 25. LP ( 2) O 16 / 92. RY*( 1) C 13 0.69 1.37 0.028 25. LP ( 2) O 16 / 93. RY*( 2) C 13 0.70 1.51 0.030 25. LP ( 2) O 16 / 97. RY*( 6) C 13 0.96 1.84 0.039 25. LP ( 2) O 16 /120. RY*( 1) H 17 1.00 1.77 0.039 25. LP ( 2) O 16 /121. RY*( 2) H 17 1.02 2.32 0.045 25. LP ( 2) O 16 /145. BD*( 1) C 9 - N 18 0.58 0.56 0.016 25. LP ( 2) O 16 /146. BD*( 1) C 13 - H 14 0.83 0.75 0.023 25. LP ( 2) O 16 /147. BD*( 1) C 13 - H 15 2.97 0.77 0.043 25. LP ( 2) O 16 /149. BD*( 1) C 13 - N 18 18.95 0.51 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99048 -0.70346 149(v) 2. BD ( 1) C 1 - H 3 1.99057 -0.69941 145(v) 3. BD ( 1) C 1 - H 4 1.99083 -0.70257 141(v) 4. BD ( 1) C 1 - N 18 1.98442 -0.89990 139(v),143(v),49(v),70(v) 92(v),146(v),141(g),145(g) 5. BD ( 1) C 5 - H 6 1.99045 -0.70834 149(v) 6. BD ( 1) C 5 - H 7 1.99111 -0.71044 137(v) 7. BD ( 1) C 5 - H 8 1.99098 -0.70876 145(v) 8. BD ( 1) C 5 - N 18 1.98524 -0.90701 94(v),142(v),70(v),136(v) 27(v),137(g),145(g),147(v) 9. BD ( 1) C 9 - H 10 1.99060 -0.71000 141(v) 10. BD ( 1) C 9 - H 11 1.99084 -0.71067 137(v) 11. BD ( 1) C 9 - H 12 1.99029 -0.70908 149(v) 12. BD ( 1) C 9 - N 18 1.98454 -0.90895 148(v),140(v),135(v),27(v) 49(v),141(g),137(g) 13. BD ( 1) C 13 - H 14 1.99024 -0.73185 137(v),110(v) 14. BD ( 1) C 13 - H 15 1.98441 -0.71933 141(v),150(v),110(v) 15. BD ( 1) C 13 - O 16 1.99697 -1.06960 145(v) 16. BD ( 1) C 13 - N 18 1.98195 -0.87681 71(v),138(v),26(v),134(v) 144(v),48(v),137(g),141(g) 111(v) 17. BD ( 1) O 16 - H 17 1.98889 -0.90664 147(v),92(v),93(v),146(v) 149(v) 18. CR ( 1) C 1 1.99946 -10.28092 131(v),40(v),36(v),44(v) 19. CR ( 1) C 5 1.99946 -10.28732 66(v),58(v),62(v) 20. CR ( 1) C 9 1.99946 -10.28936 88(v),80(v),84(v) 21. CR ( 1) C 13 1.99939 -10.36049 132(v),150(v),148(g) 22. CR ( 1) O 16 1.99981 -19.16071 94(v),92(v),93(v) 23. CR ( 1) N 18 1.99949 -14.46991 50(v),28(v),72(v) 24. LP ( 1) O 16 1.97912 -0.76071 146(v),147(v),92(v),95(v) 94(v),93(v),122(v) 25. LP ( 2) O 16 1.90253 -0.48927 149(v),147(v),121(v),120(v) 97(v),146(v),93(v),92(v) 145(r) 26. RY*( 1) C 1 0.00335 0.66764 27. RY*( 2) C 1 0.00310 0.68273 28. RY*( 3) C 1 0.00162 0.86322 29. RY*( 4) C 1 0.00031 0.96029 30. RY*( 5) C 1 0.00004 2.12487 31. RY*( 6) C 1 0.00002 1.95571 32. RY*( 7) C 1 0.00002 1.83845 33. RY*( 8) C 1 0.00001 2.25890 34. RY*( 9) C 1 0.00001 2.13422 35. RY*( 10) C 1 0.00000 3.79728 36. RY*( 1) H 2 0.00050 0.47668 37. RY*( 2) H 2 0.00006 2.17355 38. RY*( 3) H 2 0.00005 2.16355 39. RY*( 4) H 2 0.00000 2.78925 40. RY*( 1) H 3 0.00105 0.52370 41. RY*( 2) H 3 0.00007 2.19408 42. RY*( 3) H 3 0.00005 2.18585 43. RY*( 4) H 3 0.00001 2.75635 44. RY*( 1) H 4 0.00051 0.48205 45. RY*( 2) H 4 0.00006 2.18104 46. RY*( 3) H 4 0.00005 2.16631 47. RY*( 4) H 4 0.00000 2.78152 48. RY*( 1) C 5 0.00365 0.63239 49. RY*( 2) C 5 0.00306 0.69558 50. RY*( 3) C 5 0.00152 0.84232 51. RY*( 4) C 5 0.00035 0.93834 52. RY*( 5) C 5 0.00005 2.03145 53. RY*( 6) C 5 0.00002 1.88957 54. RY*( 7) C 5 0.00001 2.11939 55. RY*( 8) C 5 0.00001 2.00853 56. RY*( 9) C 5 0.00002 2.42644 57. RY*( 10) C 5 0.00000 3.62327 58. RY*( 1) H 6 0.00050 0.47117 59. RY*( 2) H 6 0.00005 2.16747 60. RY*( 3) H 6 0.00006 2.17394 61. RY*( 4) H 6 0.00000 2.77516 62. RY*( 1) H 7 0.00053 0.47121 63. RY*( 2) H 7 0.00006 2.16610 64. RY*( 3) H 7 0.00005 2.15228 65. RY*( 4) H 7 0.00001 2.77998 66. RY*( 1) H 8 0.00140 0.50188 67. RY*( 2) H 8 0.00006 2.17612 68. RY*( 3) H 8 0.00005 2.16895 69. RY*( 4) H 8 0.00000 2.75923 70. RY*( 1) C 9 0.00303 0.69892 71. RY*( 2) C 9 0.00297 0.69440 72. RY*( 3) C 9 0.00116 0.91444 73. RY*( 4) C 9 0.00027 0.85740 74. RY*( 5) C 9 0.00003 1.92790 75. RY*( 6) C 9 0.00002 2.03096 76. RY*( 7) C 9 0.00001 2.12209 77. RY*( 8) C 9 0.00001 1.95680 78. RY*( 9) C 9 0.00001 2.14386 79. RY*( 10) C 9 0.00000 3.86123 80. RY*( 1) H 10 0.00058 0.47824 81. RY*( 2) H 10 0.00005 2.16891 82. RY*( 3) H 10 0.00005 2.16816 83. RY*( 4) H 10 0.00000 2.76830 84. RY*( 1) H 11 0.00058 0.47413 85. RY*( 2) H 11 0.00005 2.17198 86. RY*( 3) H 11 0.00005 2.16499 87. RY*( 4) H 11 0.00000 2.76850 88. RY*( 1) H 12 0.00055 0.46953 89. RY*( 2) H 12 0.00005 2.17334 90. RY*( 3) H 12 0.00005 2.17096 91. RY*( 4) H 12 0.00000 2.77378 92. RY*( 1) C 13 0.00541 0.87667 93. RY*( 2) C 13 0.00513 1.01622 94. RY*( 3) C 13 0.00280 0.78206 95. RY*( 4) C 13 0.00163 1.69188 96. RY*( 5) C 13 0.00103 1.61621 97. RY*( 6) C 13 0.00064 1.34884 98. RY*( 7) C 13 0.00011 2.44970 99. RY*( 8) C 13 0.00002 1.90135 100. RY*( 9) C 13 0.00001 1.96861 101. RY*( 10) C 13 0.00000 3.38874 102. RY*( 1) H 14 0.00100 0.47104 103. RY*( 2) H 14 0.00008 2.13097 104. RY*( 3) H 14 0.00004 2.26086 105. RY*( 4) H 14 0.00001 2.76411 106. RY*( 1) H 15 0.00124 0.49079 107. RY*( 2) H 15 0.00006 2.17436 108. RY*( 3) H 15 0.00003 2.26206 109. RY*( 4) H 15 0.00001 2.75024 110. RY*( 1) O 16 0.00185 1.01104 111. RY*( 2) O 16 0.00125 0.92552 112. RY*( 3) O 16 0.00015 1.39478 113. RY*( 4) O 16 0.00006 1.01346 114. RY*( 5) O 16 0.00000 3.53815 115. RY*( 6) O 16 0.00001 2.20031 116. RY*( 7) O 16 0.00000 2.09333 117. RY*( 8) O 16 0.00001 1.87006 118. RY*( 9) O 16 0.00001 1.90244 119. RY*( 10) O 16 0.00000 2.12941 120. RY*( 1) H 17 0.00123 1.27871 121. RY*( 2) H 17 0.00081 1.83484 122. RY*( 3) H 17 0.00064 1.84279 123. RY*( 4) H 17 0.00001 2.71618 124. RY*( 1) N 18 0.00128 1.23613 125. RY*( 2) N 18 0.00087 1.22364 126. RY*( 3) N 18 0.00068 1.71555 127. RY*( 4) N 18 0.00065 1.77918 128. RY*( 5) N 18 0.00058 2.04192 129. RY*( 6) N 18 0.00055 2.11018 130. RY*( 7) N 18 0.00042 1.94869 131. RY*( 8) N 18 0.00029 0.96154 132. RY*( 9) N 18 0.00020 0.84703 133. RY*( 10) N 18 0.00001 3.81427 134. BD*( 1) C 1 - H 2 0.00457 0.28447 135. BD*( 1) C 1 - H 3 0.00645 0.29788 136. BD*( 1) C 1 - H 4 0.00475 0.28339 137. BD*( 1) C 1 - N 18 0.01841 0.07061 138. BD*( 1) C 5 - H 6 0.00477 0.28049 139. BD*( 1) C 5 - H 7 0.00504 0.27345 140. BD*( 1) C 5 - H 8 0.00663 0.28332 141. BD*( 1) C 5 - N 18 0.01906 0.07150 142. BD*( 1) C 9 - H 10 0.00521 0.27739 143. BD*( 1) C 9 - H 11 0.00514 0.27584 144. BD*( 1) C 9 - H 12 0.00457 0.28031 145. BD*( 1) C 9 - N 18 0.01703 0.07162 146. BD*( 1) C 13 - H 14 0.01894 0.26425 147. BD*( 1) C 13 - H 15 0.02208 0.27801 148. BD*( 1) C 13 - O 16 0.00724 0.14642 149. BD*( 1) C 13 - N 18 0.08998 0.01918 150. BD*( 1) O 16 - H 17 0.00587 0.28903 ------------------------------- Total Lewis 49.69153 ( 99.3831%) Valence non-Lewis 0.24573 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|PJM1 1|19-Nov-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NCH3OH+ MO using opt1||1,1|C,0,-0.4651808,-0.38094712,-1.45855423|H,0, -1.35250884,0.07047454,-1.90249354|H,0,0.4371135,-0.02378126,-1.952145 02|H,0,-0.52422931,-1.4676454,-1.5283838|C,0,-0.40109476,1.50916653,0. 11861011|H,0,-1.32368501,1.89744196,-0.31298787|H,0,-0.34513039,1.7818 0801,1.17376011|H,0,0.45635304,1.90333218,-0.42477862|C,0,-1.57092437, -0.57036591,0.74221615|H,0,-1.53624152,-1.65818338,0.67114578|H,0,-1.5 2196335,-0.26141814,1.78718953|H,0,-2.49274467,-0.20193989,0.29165819| C,0,0.90506778,-0.56619135,0.61097356|H,0,0.87351884,-0.31558219,1.675 57585|H,0,0.82894624,-1.6476457,0.47314556|O,0,2.00465594,-0.08676582, -0.05831708|H,0,2.45675965,0.59958403,0.45075352|N,0,-0.40009183,0.009 6727,-0.00219665||Version=EM64W-G09RevD.01|State=1-A|HF=-289.3947122|R MSD=5.215e-009|Dipole=-0.5791094,0.3101299,0.5238945|Quadrupole=0.9146 002,-0.2966536,-0.6179466,2.1040643,2.2614273,0.2386249|PG=C01 [X(C4H1 2N1O1)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 16:50:59 2014.