Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4752. 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 17-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_NMe3CH2OH_ENERGY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine scf=conver=9 nosymm ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- NMe3CH2OH ENERGY ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.35368 1.45231 -1.24736 H -0.78295 0.95246 -2.12089 H -0.79058 2.44667 -1.12618 N -0.84009 0.6466 -0.01232 C -0.35638 1.33809 1.23894 H -0.81476 2.3261 1.29366 H -0.64931 0.74223 2.10344 H 0.72693 1.43181 1.1844 C -2.34321 0.60616 -0.03334 H -2.67679 0.08499 -0.93164 H -2.69409 0.07591 0.85222 H -2.72832 1.62658 -0.02743 C -0.2838 -0.75016 -0.06425 H -0.63238 -1.23902 -0.97546 H 0.80361 -0.69312 -0.05218 H -0.63555 -1.30278 0.80701 O 1.01697 1.54261 -1.25478 H 1.40722 0.94127 -1.90341 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353682 1.452312 -1.247361 2 1 0 -0.782947 0.952457 -2.120886 3 1 0 -0.790581 2.446672 -1.126181 4 7 0 -0.840095 0.646602 -0.012317 5 6 0 -0.356380 1.338089 1.238941 6 1 0 -0.814761 2.326103 1.293661 7 1 0 -0.649310 0.742234 2.103436 8 1 0 0.726934 1.431808 1.184397 9 6 0 -2.343212 0.606157 -0.033342 10 1 0 -2.676790 0.084990 -0.931642 11 1 0 -2.694087 0.075909 0.852224 12 1 0 -2.728316 1.626582 -0.027427 13 6 0 -0.283800 -0.750162 -0.064249 14 1 0 -0.632378 -1.239020 -0.975463 15 1 0 0.803614 -0.693117 -0.052179 16 1 0 -0.635554 -1.302778 0.807008 17 8 0 1.016971 1.542608 -1.254778 18 1 0 1.407223 0.941268 -1.903407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094152 0.000000 3 H 1.092848 1.795042 0.000000 4 N 1.552771 2.131402 2.117403 0.000000 5 C 2.488926 3.408682 2.647883 1.509232 0.000000 6 H 2.726334 3.680631 2.422964 2.127661 1.090540 7 H 3.437942 4.231660 3.654516 2.126489 1.090048 8 H 2.661128 3.665299 2.944753 2.122323 1.088728 9 C 2.479525 2.629104 2.644324 1.503808 2.470208 10 H 2.714051 2.398633 3.028724 2.129322 3.415551 11 H 3.432235 3.641453 3.627387 2.123772 2.684683 12 H 2.675349 2.936235 2.373736 2.127432 2.704255 13 C 2.501105 2.716213 3.406504 1.504364 2.462593 14 H 2.719350 2.477344 3.692163 2.127525 3.408995 15 H 2.714895 3.082959 3.681468 2.120899 2.671774 16 H 3.448247 3.698699 4.221330 2.124433 2.690481 17 O 1.373644 2.082817 2.025120 2.407328 2.854217 18 H 1.947395 2.200969 2.775007 2.951861 3.625205 6 7 8 9 10 6 H 0.000000 7 H 1.786547 0.000000 8 H 1.785644 1.792817 0.000000 9 C 2.656184 2.730136 3.404465 0.000000 10 H 3.666294 3.708684 4.228105 1.090794 0.000000 11 H 2.964811 2.488097 3.694886 1.090186 1.783973 12 H 2.428228 3.105625 3.666770 1.090691 1.787951 13 C 3.404297 2.657009 2.709556 2.466117 2.678852 14 H 4.229927 3.661320 3.694055 2.686861 2.436091 15 H 3.680504 2.969494 2.459737 3.404553 3.673161 16 H 3.665750 2.421361 3.078434 2.695611 3.019179 17 O 3.234756 3.833365 2.458856 3.695899 3.984085 18 H 4.132338 4.508185 3.199681 4.204188 4.284471 11 12 13 14 15 11 H 0.000000 12 H 1.783127 0.000000 13 C 2.707729 3.409681 0.000000 14 H 3.052887 3.674697 1.091237 0.000000 15 H 3.693678 4.225653 1.088976 1.792355 0.000000 16 H 2.477979 3.695549 1.090048 1.783613 1.783562 17 O 4.512495 3.942159 2.892431 3.245893 2.547592 18 H 5.016283 4.592563 3.017117 3.126453 2.542165 16 17 18 16 H 0.000000 17 O 3.883043 0.000000 18 H 4.068787 0.966761 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528849 2.6802806 2.6737488 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9052506893 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 off. 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394706260 A.U. after 13 cycles NFock= 13 Conv=0.80D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63752 -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 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48764 Alpha virt. eigenvalues -- -0.12459 -0.09724 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00025 0.00603 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29679 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42201 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54796 0.56262 0.58436 Alpha virt. eigenvalues -- 0.59620 0.62401 0.64450 0.66457 0.66780 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72207 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74218 0.75661 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83375 0.89924 0.99081 1.03815 1.06078 Alpha virt. eigenvalues -- 1.19254 1.26022 1.26830 1.27807 1.30638 Alpha virt. eigenvalues -- 1.31470 1.42938 1.43203 1.55178 1.60221 Alpha virt. eigenvalues -- 1.60798 1.62959 1.63728 1.64975 1.65624 Alpha virt. eigenvalues -- 1.68973 1.69916 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85776 1.86329 1.87874 1.89285 Alpha virt. eigenvalues -- 1.90825 1.91289 1.91718 1.93147 1.93499 Alpha virt. eigenvalues -- 2.05324 2.11108 2.11933 2.14374 2.20433 Alpha virt. eigenvalues -- 2.22420 2.23112 2.27103 2.39915 2.40659 Alpha virt. eigenvalues -- 2.41756 2.44843 2.45109 2.46128 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53002 2.63703 2.66908 Alpha virt. eigenvalues -- 2.68466 2.70201 2.73454 2.74440 2.74781 Alpha virt. eigenvalues -- 2.76834 2.81846 2.97622 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25589 3.28283 3.31123 3.33347 3.79753 Alpha virt. eigenvalues -- 3.98782 4.31197 4.33470 4.34015 4.34736 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41094 1 1 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 2 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 3 2PX 0.00035 -0.00005 0.00051 0.00007 -0.00001 4 2PY 0.00009 -0.00012 -0.00046 0.00000 0.00015 5 2PZ 0.00003 0.00018 0.00067 -0.00001 0.00001 6 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 7 3PX -0.00116 0.00013 0.00039 -0.00189 0.00067 8 3PY -0.00051 0.00000 0.00084 -0.00022 -0.00151 9 3PZ -0.00028 0.00006 -0.00182 0.00017 0.00007 10 4XX 0.00011 0.00005 -0.00841 -0.00010 -0.00012 11 4YY 0.00002 0.00007 -0.00869 -0.00012 -0.00006 12 4ZZ 0.00003 0.00019 -0.00877 -0.00010 -0.00014 13 4XY 0.00003 0.00006 -0.00002 0.00004 0.00001 14 4XZ 0.00003 -0.00008 0.00005 -0.00007 0.00002 15 4YZ 0.00001 -0.00015 0.00017 -0.00002 -0.00008 16 2 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 17 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 18 3PX -0.00002 0.00001 -0.00007 0.00010 -0.00006 19 3PY -0.00001 0.00003 -0.00012 -0.00001 0.00009 20 3PZ -0.00005 -0.00005 -0.00004 -0.00002 -0.00002 21 3 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 22 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 23 3PX -0.00005 0.00001 -0.00005 0.00011 0.00000 24 3PY 0.00004 0.00004 0.00005 0.00003 -0.00003 25 3PZ 0.00002 -0.00005 0.00010 0.00000 -0.00002 26 4 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 27 2S 0.00002 0.03469 0.00007 0.00023 0.00027 28 2PX 0.00006 -0.00007 0.00002 -0.00001 0.00001 29 2PY -0.00003 -0.00007 0.00002 0.00000 -0.00001 30 2PZ -0.00002 0.00007 -0.00003 0.00000 -0.00001 31 3S 0.00036 0.00355 0.00141 0.00064 0.00046 32 3PX -0.00033 0.00010 0.00029 -0.00055 0.00018 33 3PY 0.00033 0.00002 0.00071 0.00004 -0.00058 34 3PZ 0.00011 -0.00001 -0.00098 -0.00005 0.00012 35 4XX -0.00003 -0.00837 -0.00007 -0.00043 -0.00003 36 4YY 0.00001 -0.00836 -0.00015 0.00002 -0.00036 37 4ZZ -0.00001 -0.00836 -0.00024 0.00002 0.00003 38 4XY -0.00001 0.00000 -0.00004 -0.00001 0.00018 39 4XZ 0.00004 0.00000 0.00007 -0.00001 0.00001 40 4YZ 0.00002 0.00000 0.00011 0.00000 -0.00001 41 5 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 42 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 43 2PX 0.00003 -0.00009 -0.00003 0.00013 -0.00005 44 2PY 0.00001 -0.00012 -0.00009 0.00000 0.00013 45 2PZ -0.00003 -0.00022 0.00015 0.00001 0.00000 46 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 47 3PX 0.00033 -0.00001 0.00029 -0.00142 0.00051 48 3PY -0.00005 0.00001 0.00074 -0.00013 -0.00132 49 3PZ 0.00016 0.00011 -0.00139 -0.00020 -0.00015 50 4XX 0.00001 0.00004 -0.00016 -0.00003 -0.00014 51 4YY 0.00001 0.00007 -0.00016 -0.00013 0.00000 52 4ZZ 0.00001 0.00018 0.00000 -0.00011 -0.00010 53 4XY 0.00000 0.00005 0.00001 0.00004 -0.00001 54 4XZ -0.00005 0.00008 -0.00002 0.00008 -0.00002 55 4YZ -0.00003 0.00011 -0.00001 0.00002 0.00008 56 6 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 57 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 58 3PX 0.00000 0.00001 -0.00003 0.00007 0.00001 59 3PY -0.00001 0.00004 -0.00003 0.00002 -0.00001 60 3PZ -0.00002 0.00004 0.00010 0.00000 0.00000 61 7 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 62 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 63 3PX -0.00002 0.00001 0.00001 0.00010 -0.00004 64 3PY -0.00001 0.00001 0.00002 0.00000 0.00006 65 3PZ 0.00001 0.00005 -0.00002 0.00002 0.00002 66 8 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 67 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 68 3PX 0.00005 0.00003 0.00000 -0.00002 -0.00001 69 3PY 0.00000 0.00003 -0.00005 0.00000 0.00009 70 3PZ 0.00004 0.00004 0.00005 0.00001 0.00001 71 9 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 72 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 73 2PX -0.00002 0.00028 -0.00005 0.00088 -0.00005 74 2PY 0.00000 0.00001 -0.00006 0.00004 0.00012 75 2PZ -0.00003 0.00001 0.00010 -0.00002 0.00001 76 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 77 3PX -0.00025 -0.00002 0.00042 -0.00131 0.00071 78 3PY -0.00017 -0.00001 0.00057 -0.00010 -0.00122 79 3PZ 0.00022 0.00000 -0.00094 0.00011 -0.00009 80 4XX -0.00001 0.00027 -0.00007 -0.00896 -0.00007 81 4YY 0.00002 0.00001 -0.00011 -0.00881 -0.00011 82 4ZZ 0.00002 0.00001 -0.00008 -0.00881 -0.00018 83 4XY -0.00003 0.00001 0.00004 -0.00001 -0.00010 84 4XZ 0.00001 0.00000 -0.00006 0.00000 -0.00001 85 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00001 86 10 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 87 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 88 3PX 0.00001 -0.00005 -0.00004 0.00001 -0.00004 89 3PY 0.00001 -0.00001 -0.00005 -0.00008 0.00007 90 3PZ -0.00001 -0.00002 0.00005 -0.00016 -0.00002 91 11 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 92 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 93 3PX 0.00000 -0.00005 0.00001 0.00001 -0.00005 94 3PY 0.00000 -0.00001 0.00001 -0.00009 0.00008 95 3PZ 0.00001 0.00001 -0.00001 0.00015 0.00002 96 12 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 97 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 98 3PX 0.00000 -0.00005 -0.00003 0.00000 0.00000 99 3PY 0.00001 0.00001 -0.00001 0.00018 -0.00002 100 3PZ -0.00001 0.00000 0.00006 0.00000 0.00000 101 13 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 102 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 103 2PX 0.00001 -0.00010 -0.00004 0.00013 -0.00034 104 2PY 0.00006 0.00025 -0.00010 0.00000 0.00080 105 2PZ -0.00001 0.00001 0.00014 0.00001 -0.00001 106 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 107 3PX 0.00000 0.00000 0.00034 -0.00145 0.00045 108 3PY 0.00003 -0.00010 0.00102 0.00017 -0.00118 109 3PZ 0.00003 0.00003 -0.00116 -0.00008 -0.00005 110 4XX 0.00003 0.00005 -0.00017 0.00000 -0.00884 111 4YY 0.00005 0.00022 -0.00005 -0.00009 -0.00894 112 4ZZ 0.00004 0.00002 -0.00014 -0.00013 -0.00881 113 4XY 0.00001 -0.00010 0.00000 -0.00009 0.00006 114 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 115 4YZ -0.00001 0.00001 -0.00007 0.00000 0.00000 116 14 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 117 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 118 3PX 0.00000 0.00001 -0.00003 0.00008 -0.00009 119 3PY 0.00001 -0.00005 -0.00007 -0.00001 -0.00002 120 3PZ -0.00001 -0.00002 0.00006 -0.00002 -0.00017 121 15 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 122 2S -0.00010 -0.00001 -0.00040 0.00061 0.00253 123 3PX 0.00002 0.00003 -0.00001 -0.00002 0.00015 124 3PY -0.00001 -0.00004 -0.00004 -0.00001 0.00007 125 3PZ 0.00001 0.00000 0.00007 0.00000 0.00000 126 16 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 127 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 128 3PX -0.00001 0.00001 0.00001 0.00009 -0.00008 129 3PY 0.00000 -0.00005 0.00001 -0.00001 -0.00003 130 3PZ 0.00001 0.00001 -0.00003 0.00002 0.00015 131 17 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 132 2S 0.02595 0.00010 -0.00033 -0.00025 0.00009 133 2PX -0.00052 -0.00001 0.00015 0.00004 0.00000 134 2PY -0.00074 0.00000 0.00002 -0.00002 0.00002 135 2PZ -0.00065 0.00000 0.00000 0.00003 -0.00002 136 3S 0.01196 -0.00039 0.00276 0.00147 -0.00079 137 3PX -0.00048 0.00018 -0.00033 -0.00058 0.00037 138 3PY 0.00005 0.00006 0.00001 0.00009 0.00014 139 3PZ 0.00014 -0.00008 0.00040 -0.00007 0.00000 140 4XX -0.00807 0.00001 -0.00083 -0.00008 0.00001 141 4YY -0.00801 0.00005 -0.00014 -0.00016 0.00005 142 4ZZ -0.00799 0.00004 -0.00016 -0.00016 -0.00001 143 4XY -0.00004 -0.00003 -0.00003 0.00001 -0.00005 144 4XZ -0.00003 0.00003 -0.00003 0.00001 -0.00001 145 4YZ 0.00003 0.00002 -0.00007 -0.00001 -0.00003 146 18 H 1S 0.00033 0.00001 0.00009 -0.00001 0.00002 147 2S -0.00116 -0.00001 0.00033 0.00016 -0.00023 148 3PX 0.00012 -0.00001 -0.00018 -0.00001 0.00004 149 3PY -0.00007 -0.00001 0.00003 0.00001 0.00002 150 3PZ -0.00010 0.00000 0.00005 0.00003 -0.00002 6 7 8 9 10 O O O O O Eigenvalues 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0.00000 0.00016 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00002 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07482 132 2S -0.04100 0.49914 133 2PX 0.00000 0.00000 0.55880 134 2PY 0.00000 0.00000 0.00000 0.74355 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.72592 136 3S -0.03921 0.42871 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.14517 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.24831 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.23837 140 4XX -0.00055 0.00039 0.00000 0.00000 0.00000 141 4YY -0.00037 -0.00628 0.00000 0.00000 0.00000 142 4ZZ -0.00040 -0.00458 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00140 0.02282 0.01303 0.03636 0.04146 147 2S 0.00037 -0.00623 0.00330 0.01024 0.01093 148 3PX -0.00006 0.00083 0.00056 0.00149 0.00183 149 3PY -0.00023 0.00310 0.00121 -0.00055 0.00418 150 3PZ -0.00026 0.00333 0.00158 0.00437 -0.00047 136 137 138 139 140 136 3S 0.71556 137 3PX 0.00000 0.15481 138 3PY 0.00000 0.00000 0.33541 139 3PZ 0.00000 0.00000 0.00000 0.31736 140 4XX -0.00337 0.00000 0.00000 0.00000 0.00164 141 4YY -0.01103 0.00000 0.00000 0.00000 -0.00008 142 4ZZ -0.00944 0.00000 0.00000 0.00000 0.00002 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01751 0.00796 0.04195 0.04609 -0.00149 147 2S -0.03457 0.00324 0.02001 0.02022 -0.00132 148 3PX 0.00001 0.00139 0.00066 0.00084 -0.00003 149 3PY 0.00240 0.00040 0.00095 0.00196 -0.00005 150 3PZ 0.00287 0.00049 0.00210 0.00055 -0.00011 141 142 143 144 145 141 4YY 0.00151 142 4ZZ -0.00003 0.00143 143 4XY 0.00000 0.00000 0.00129 144 4XZ 0.00000 0.00000 0.00000 0.00111 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 146 18 H 1S 0.00225 0.00175 -0.00006 -0.00027 0.00342 147 2S 0.00218 0.00152 0.00000 -0.00003 0.00032 148 3PX 0.00005 0.00004 0.00007 0.00007 0.00013 149 3PY 0.00001 0.00019 0.00002 -0.00005 0.00002 150 3PZ 0.00017 -0.00001 -0.00004 0.00003 0.00004 146 147 148 149 150 146 18 H 1S 0.20486 147 2S 0.05972 0.04942 148 3PX 0.00000 0.00000 0.00077 149 3PY 0.00000 0.00000 0.00000 0.00122 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00132 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70328 3 2PX 0.62675 4 2PY 0.73308 5 2PZ 0.64778 6 3S 0.48662 7 3PX 0.11022 8 3PY 0.28359 9 3PZ 0.19886 10 4XX 0.00704 11 4YY -0.00927 12 4ZZ -0.00715 13 4XY 0.01831 14 4XZ 0.01762 15 4YZ 0.01095 16 2 H 1S 0.53552 17 2S 0.29272 18 3PX 0.00250 19 3PY 0.00298 20 3PZ 0.00595 21 3 H 1S 0.53482 22 2S 0.27938 23 3PX 0.00208 24 3PY 0.00730 25 3PZ 0.00168 26 4 N 1S 1.99181 27 2S 0.78156 28 2PX 0.82007 29 2PY 0.82144 30 2PZ 0.82725 31 3S 0.89038 32 3PX 0.40294 33 3PY 0.41982 34 3PZ 0.42752 35 4XX -0.00238 36 4YY -0.00299 37 4ZZ -0.00298 38 4XY 0.00927 39 4XZ 0.00843 40 4YZ 0.01085 41 5 C 1S 1.99208 42 2S 0.69438 43 2PX 0.75492 44 2PY 0.71942 45 2PZ 0.61857 46 3S 0.60791 47 3PX 0.33831 48 3PY 0.29494 49 3PZ 0.18293 50 4XX -0.00711 51 4YY -0.00881 52 4ZZ -0.00556 53 4XY 0.00521 54 4XZ 0.00527 55 4YZ 0.01033 56 6 H 1S 0.52651 57 2S 0.28607 58 3PX 0.00301 59 3PY 0.00712 60 3PZ 0.00173 61 7 H 1S 0.52614 62 2S 0.28513 63 3PX 0.00251 64 3PY 0.00343 65 3PZ 0.00593 66 8 H 1S 0.52185 67 2S 0.26507 68 3PX 0.00828 69 3PY 0.00213 70 3PZ 0.00180 71 9 C 1S 1.99207 72 2S 0.69367 73 2PX 0.56657 74 2PY 0.76453 75 2PZ 0.76399 76 3S 0.60572 77 3PX 0.11267 78 3PY 0.34999 79 3PZ 0.35072 80 4XX -0.00090 81 4YY -0.00877 82 4ZZ -0.00850 83 4XY 0.00590 84 4XZ 0.00542 85 4YZ 0.00650 86 10 H 1S 0.52618 87 2S 0.28458 88 3PX 0.00230 89 3PY 0.00359 90 3PZ 0.00600 91 11 H 1S 0.52452 92 2S 0.27957 93 3PX 0.00233 94 3PY 0.00362 95 3PZ 0.00597 96 12 H 1S 0.52562 97 2S 0.28174 98 3PX 0.00252 99 3PY 0.00708 100 3PZ 0.00231 101 13 C 1S 1.99207 102 2S 0.69352 103 2PX 0.74294 104 2PY 0.59074 105 2PZ 0.76098 106 3S 0.60596 107 3PX 0.32189 108 3PY 0.14788 109 3PZ 0.35291 110 4XX -0.00688 111 4YY -0.00418 112 4ZZ -0.00843 113 4XY 0.00714 114 4XZ 0.00343 115 4YZ 0.00859 116 14 H 1S 0.52685 117 2S 0.29058 118 3PX 0.00262 119 3PY 0.00316 120 3PZ 0.00606 121 15 H 1S 0.52467 122 2S 0.28123 123 3PX 0.00815 124 3PY 0.00161 125 3PZ 0.00229 126 16 H 1S 0.52476 127 2S 0.27898 128 3PX 0.00262 129 3PY 0.00346 130 3PZ 0.00579 131 17 O 1S 1.99240 132 2S 0.89614 133 2PX 0.84757 134 2PY 1.05273 135 2PZ 1.03335 136 3S 0.97697 137 3PX 0.41471 138 3PY 0.64162 139 3PZ 0.63019 140 4XX 0.01039 141 4YY -0.01188 142 4ZZ -0.00962 143 4XY 0.00506 144 4XZ 0.00370 145 4YZ 0.00492 146 18 H 1S 0.48414 147 2S 0.12165 148 3PX 0.00938 149 3PY 0.01472 150 3PZ 0.01571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.733979 0.386353 0.402648 0.165881 -0.039804 -0.002215 2 H 0.386353 0.556284 -0.033448 -0.039511 0.004340 -0.000023 3 H 0.402648 -0.033448 0.530512 -0.048958 -0.004799 0.003716 4 N 0.165881 -0.039511 -0.048958 6.962874 0.234236 -0.030279 5 C -0.039804 0.004340 -0.004799 0.234236 4.938269 0.389073 6 H -0.002215 -0.000023 0.003716 -0.030279 0.389073 0.506185 7 H 0.003543 -0.000158 -0.000042 -0.029290 0.391117 -0.024011 8 H -0.005801 0.000337 -0.000241 -0.028626 0.389120 -0.021559 9 C -0.035581 0.000321 -0.000498 0.232367 -0.043570 -0.002719 10 H -0.003342 0.003943 -0.000398 -0.029725 0.003940 0.000043 11 H 0.002799 -0.000068 -0.000247 -0.027540 -0.002435 -0.000519 12 H -0.002560 -0.000732 0.004625 -0.029918 -0.003423 0.003259 13 C -0.033167 -0.005389 0.004591 0.225079 -0.046601 0.003875 14 H -0.002092 0.003611 -0.000034 -0.030477 0.003936 -0.000202 15 H -0.003737 0.000187 0.000226 -0.032513 -0.002798 0.000042 16 H 0.003678 -0.000040 -0.000144 -0.028516 -0.003367 0.000019 17 O 0.274759 -0.025107 -0.037687 -0.062564 -0.004485 -0.000239 18 H -0.025486 -0.011227 0.005453 0.000482 0.000025 0.000003 7 8 9 10 11 12 1 C 0.003543 -0.005801 -0.035581 -0.003342 0.002799 -0.002560 2 H -0.000158 0.000337 0.000321 0.003943 -0.000068 -0.000732 3 H -0.000042 -0.000241 -0.000498 -0.000398 -0.000247 0.004625 4 N -0.029290 -0.028626 0.232367 -0.029725 -0.027540 -0.029918 5 C 0.391117 0.389120 -0.043570 0.003940 -0.002435 -0.003423 6 H -0.024011 -0.021559 -0.002719 0.000043 -0.000519 0.003259 7 H 0.505069 -0.022297 -0.003286 -0.000009 0.003095 -0.000321 8 H -0.022297 0.473999 0.003707 -0.000182 0.000006 0.000017 9 C -0.003286 0.003707 4.920462 0.389135 0.391296 0.389735 10 H -0.000009 -0.000182 0.389135 0.506257 -0.023208 -0.023638 11 H 0.003095 0.000006 0.391296 -0.023208 0.496933 -0.023140 12 H -0.000321 0.000017 0.389735 -0.023638 -0.023140 0.501417 13 C -0.003245 -0.003001 -0.042119 -0.003093 -0.003452 0.004072 14 H 0.000049 0.000014 -0.003163 0.003269 -0.000343 0.000004 15 H -0.000538 0.003208 0.004101 0.000036 -0.000054 -0.000187 16 H 0.003398 -0.000308 -0.002642 -0.000387 0.002948 0.000010 17 O 0.000073 0.011027 0.002112 0.000026 -0.000081 0.000045 18 H -0.000005 -0.000289 -0.000083 -0.000013 0.000003 0.000004 13 14 15 16 17 18 1 C -0.033167 -0.002092 -0.003737 0.003678 0.274759 -0.025486 2 H -0.005389 0.003611 0.000187 -0.000040 -0.025107 -0.011227 3 H 0.004591 -0.000034 0.000226 -0.000144 -0.037687 0.005453 4 N 0.225079 -0.030477 -0.032513 -0.028516 -0.062564 0.000482 5 C -0.046601 0.003936 -0.002798 -0.003367 -0.004485 0.000025 6 H 0.003875 -0.000202 0.000042 0.000019 -0.000239 0.000003 7 H -0.003245 0.000049 -0.000538 0.003398 0.000073 -0.000005 8 H -0.003001 0.000014 0.003208 -0.000308 0.011027 -0.000289 9 C -0.042119 -0.003163 0.004101 -0.002642 0.002112 -0.000083 10 H -0.003093 0.003269 0.000036 -0.000387 0.000026 -0.000013 11 H -0.003452 -0.000343 -0.000054 0.002948 -0.000081 0.000003 12 H 0.004072 0.000004 -0.000187 0.000010 0.000045 0.000004 13 C 4.942816 0.387540 0.386616 0.392165 -0.000108 0.001972 14 H 0.387540 0.514749 -0.023884 -0.023187 -0.000480 -0.000044 15 H 0.386616 -0.023884 0.498325 -0.021881 0.010599 0.000201 16 H 0.392165 -0.023187 -0.021881 0.493671 0.000204 -0.000018 17 O -0.000108 -0.000480 0.010599 0.000204 8.022574 0.297586 18 H 0.001972 -0.000044 0.000201 -0.000018 0.297586 0.377030 Mulliken charges: 1 1 C 0.180147 2 H 0.160326 3 H 0.174727 4 N -0.403002 5 C -0.202774 6 H 0.175553 7 H 0.176859 8 H 0.200868 9 C -0.199576 10 H 0.177347 11 H 0.184007 12 H 0.180730 13 C -0.208550 14 H 0.170735 15 H 0.182052 16 H 0.184396 17 O -0.488252 18 H 0.354406 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515200 4 N -0.403002 5 C 0.350506 9 C 0.342509 13 C 0.328633 17 O -0.133846 Electronic spatial extent (au): = 779.8574 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0213 Y= 2.2488 Z= -1.4080 Tot= 4.8177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8113 YY= -31.3837 ZZ= -26.8687 XY= -4.5540 XZ= -1.6510 YZ= 0.0717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5432 YY= -3.0291 ZZ= 1.4859 XY= -4.5540 XZ= -1.6510 YZ= 0.0717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.4842 YYY= -77.7812 ZZZ= 11.6169 XYY= 10.2578 XXY= -23.5758 XXZ= 3.0228 XZZ= 22.8021 YZZ= -22.1067 YYZ= 9.8301 XYZ= 1.1016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.3209 YYYY= -323.2276 ZZZZ= -207.8899 XXXY= 16.6438 XXXZ= 12.2163 YYYX= 4.7256 YYYZ= 37.3923 ZZZX= 5.9143 ZZZY= 24.5919 XXYY= -112.3398 XXZZ= -85.4856 YYZZ= -91.1454 XXYZ= 8.9918 YYXZ= 11.4314 ZZXY= 12.0563 N-N= 2.849052506893D+02 E-N=-1.231896487779D+03 KE= 2.866401839308D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351297 29.027823 2 O -14.637524 21.960083 3 O -10.470739 15.888911 4 O -10.412725 15.883936 5 O -10.410944 15.883879 6 O -10.404202 15.883933 7 O -1.244054 2.354089 8 O -1.175405 1.984381 9 O -0.924910 1.422270 10 O -0.919505 1.421133 11 O -0.903889 1.626828 12 O -0.803291 1.580106 13 O -0.734589 1.536243 14 O -0.708031 1.244261 15 O -0.697220 1.266502 16 O -0.669462 1.337193 17 O -0.635632 1.333569 18 O -0.603444 1.141945 19 O -0.594831 1.252856 20 O -0.583683 1.358575 21 O -0.577594 1.185339 22 O -0.574779 1.227026 23 O -0.572418 1.230998 24 O -0.529298 2.014002 25 O -0.487638 2.274212 26 V -0.124594 1.110295 27 V -0.097236 1.335569 28 V -0.068000 1.404346 29 V -0.064433 1.357345 30 V -0.061569 1.746653 31 V -0.050458 1.450423 32 V -0.028781 1.349390 33 V -0.025047 1.388974 34 V -0.018771 1.512252 35 V -0.011992 1.090899 36 V 0.000245 1.312338 37 V 0.006033 1.111459 38 V 0.010641 1.309043 39 V 0.023058 1.305608 40 V 0.037358 1.154978 41 V 0.046701 1.134264 42 V 0.074858 1.979304 43 V 0.290478 1.712203 44 V 0.296786 1.832827 45 V 0.300726 1.836760 46 V 0.313369 1.716554 47 V 0.332284 2.453618 48 V 0.372707 2.480467 49 V 0.422005 1.880025 50 V 0.430424 1.803940 51 V 0.464831 1.872688 52 V 0.537990 2.609010 53 V 0.547958 2.597250 54 V 0.562623 2.770737 55 V 0.584363 2.219876 56 V 0.596204 2.353835 57 V 0.624005 2.256069 58 V 0.644503 2.400725 59 V 0.664572 2.331150 60 V 0.667805 2.386760 61 V 0.683938 2.184967 62 V 0.694513 2.308894 63 V 0.708259 2.312591 64 V 0.722072 2.207946 65 V 0.731615 2.517875 66 V 0.740138 2.493036 67 V 0.742178 2.439601 68 V 0.756606 2.544550 69 V 0.775129 2.530851 70 V 0.780944 2.531589 71 V 0.833746 2.829681 72 V 0.899237 3.144264 73 V 0.990811 2.654038 74 V 1.038152 2.401603 75 V 1.060782 2.419525 76 V 1.192545 2.555514 77 V 1.260218 2.474285 78 V 1.268296 2.487986 79 V 1.278073 2.570961 80 V 1.306379 2.569993 81 V 1.314702 2.586055 82 V 1.429381 2.723869 83 V 1.432035 2.726793 84 V 1.551775 3.181558 85 V 1.602215 3.023008 86 V 1.607983 3.089974 87 V 1.629588 3.176956 88 V 1.637285 3.130190 89 V 1.649753 3.208381 90 V 1.656237 2.979161 91 V 1.689734 3.239122 92 V 1.699162 3.457301 93 V 1.723284 3.259831 94 V 1.824022 2.908626 95 V 1.825239 3.008326 96 V 1.836830 2.911440 97 V 1.857757 3.312311 98 V 1.863291 3.238986 99 V 1.878739 3.248498 100 V 1.892853 3.426646 101 V 1.908247 3.285842 102 V 1.912886 3.223005 103 V 1.917185 3.301534 104 V 1.931474 3.176946 105 V 1.934994 3.317862 106 V 2.053239 3.507295 107 V 2.111077 3.441955 108 V 2.119331 3.458802 109 V 2.143739 3.477238 110 V 2.204334 3.393021 111 V 2.224204 3.407114 112 V 2.231120 3.433754 113 V 2.271029 3.528741 114 V 2.399150 3.662810 115 V 2.406590 3.749579 116 V 2.417560 3.647340 117 V 2.448425 3.593856 118 V 2.451088 3.622944 119 V 2.461281 3.715229 120 V 2.476838 3.640546 121 V 2.489370 3.754478 122 V 2.505349 3.879189 123 V 2.530025 3.877385 124 V 2.637027 4.286915 125 V 2.669083 3.798149 126 V 2.684659 3.958032 127 V 2.702008 3.959890 128 V 2.734540 4.104736 129 V 2.744397 4.158770 130 V 2.747815 4.175948 131 V 2.768339 4.278037 132 V 2.818462 4.288184 133 V 2.976222 4.922296 134 V 3.039657 4.970634 135 V 3.049548 4.958331 136 V 3.068324 5.016170 137 V 3.210181 5.058764 138 V 3.221880 5.097611 139 V 3.223538 5.207160 140 V 3.238830 5.190708 141 V 3.255886 5.142511 142 V 3.282831 5.637630 143 V 3.311230 5.197580 144 V 3.333472 5.346583 145 V 3.797535 9.892422 146 V 3.987816 10.414425 147 V 4.311975 10.166121 148 V 4.334696 10.116032 149 V 4.340155 10.137436 150 V 4.347360 10.183529 Total kinetic energy from orbitals= 2.866401839308D+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: NMe3CH2OH ENERGY 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) 1.99939 -10.36052 2 C 1 S Val( 2S) 1.01815 -0.45914 3 C 1 S Ryd( 3S) 0.00457 1.04920 4 C 1 S Ryd( 4S) 0.00008 4.14403 5 C 1 px Val( 2p) 0.77550 -0.26806 6 C 1 px Ryd( 3p) 0.00612 0.48954 7 C 1 py Val( 2p) 1.13547 -0.29795 8 C 1 py Ryd( 3p) 0.00462 0.55918 9 C 1 pz Val( 2p) 0.95608 -0.28404 10 C 1 pz Ryd( 3p) 0.00346 0.50017 11 C 1 dxy Ryd( 3d) 0.00213 2.07429 12 C 1 dxz Ryd( 3d) 0.00199 2.01571 13 C 1 dyz Ryd( 3d) 0.00112 2.05181 14 C 1 dx2y2 Ryd( 3d) 0.00174 2.12673 15 C 1 dz2 Ryd( 3d) 0.00112 2.07162 16 H 2 S Val( 1S) 0.76102 -0.11531 17 H 2 S Ryd( 2S) 0.00098 0.45765 18 H 2 px Ryd( 2p) 0.00009 2.32828 19 H 2 py Ryd( 2p) 0.00012 2.29070 20 H 2 pz Ryd( 2p) 0.00037 2.55712 21 H 3 S Val( 1S) 0.74920 -0.09725 22 H 3 S Ryd( 2S) 0.00119 0.46586 23 H 3 px Ryd( 2p) 0.00006 2.33762 24 H 3 py Ryd( 2p) 0.00045 2.70554 25 H 3 pz Ryd( 2p) 0.00006 2.17579 26 N 4 S Cor( 1S) 1.99949 -14.46977 27 N 4 S Val( 2S) 1.27221 -0.81622 28 N 4 S Ryd( 3S) 0.00100 1.51660 29 N 4 S Ryd( 4S) 0.00003 3.90280 30 N 4 px Val( 2p) 1.33859 -0.48949 31 N 4 px Ryd( 3p) 0.00086 0.80889 32 N 4 py Val( 2p) 1.34478 -0.48999 33 N 4 py Ryd( 3p) 0.00035 0.79777 34 N 4 pz Val( 2p) 1.35940 -0.49144 35 N 4 pz Ryd( 3p) 0.00049 0.78560 36 N 4 dxy Ryd( 3d) 0.00078 1.88863 37 N 4 dxz Ryd( 3d) 0.00071 1.84011 38 N 4 dyz Ryd( 3d) 0.00093 2.00827 39 N 4 dx2y2 Ryd( 3d) 0.00101 2.10889 40 N 4 dz2 Ryd( 3d) 0.00098 2.02776 41 C 5 S Cor( 1S) 1.99946 -10.28105 42 C 5 S Val( 2S) 1.11563 -0.46697 43 C 5 S Ryd( 3S) 0.00133 1.11951 44 C 5 S Ryd( 4S) 0.00002 4.14322 45 C 5 px Val( 2p) 1.24900 -0.28891 46 C 5 px Ryd( 3p) 0.00319 0.51610 47 C 5 py Val( 2p) 1.17692 -0.28404 48 C 5 py Ryd( 3p) 0.00321 0.50928 49 C 5 pz Val( 2p) 0.93538 -0.26516 50 C 5 pz Ryd( 3p) 0.00355 0.45310 51 C 5 dxy Ryd( 3d) 0.00056 2.06670 52 C 5 dxz Ryd( 3d) 0.00051 1.95969 53 C 5 dyz Ryd( 3d) 0.00098 2.13514 54 C 5 dx2y2 Ryd( 3d) 0.00078 2.26081 55 C 5 dz2 Ryd( 3d) 0.00088 2.15156 56 H 6 S Val( 1S) 0.73334 -0.08689 57 H 6 S Ryd( 2S) 0.00051 0.48622 58 H 6 px Ryd( 2p) 0.00009 2.27656 59 H 6 py Ryd( 2p) 0.00035 2.71807 60 H 6 pz Ryd( 2p) 0.00006 2.13505 61 H 7 S Val( 1S) 0.73255 -0.08632 62 H 7 S Ryd( 2S) 0.00050 0.48130 63 H 7 px Ryd( 2p) 0.00007 2.21656 64 H 7 py Ryd( 2p) 0.00012 2.34375 65 H 7 pz Ryd( 2p) 0.00031 2.56645 66 H 8 S Val( 1S) 0.71597 -0.06909 67 H 8 S Ryd( 2S) 0.00104 0.50177 68 H 8 px Ryd( 2p) 0.00039 2.85191 69 H 8 py Ryd( 2p) 0.00006 2.17918 70 H 8 pz Ryd( 2p) 0.00008 2.13284 71 C 9 S Cor( 1S) 1.99946 -10.28951 72 C 9 S Val( 2S) 1.11158 -0.47377 73 C 9 S Ryd( 3S) 0.00117 1.11090 74 C 9 S Ryd( 4S) 0.00002 4.13711 75 C 9 px Val( 2p) 0.79111 -0.26122 76 C 9 px Ryd( 3p) 0.00315 0.39862 77 C 9 py Val( 2p) 1.28750 -0.30072 78 C 9 py Ryd( 3p) 0.00303 0.52557 79 C 9 pz Val( 2p) 1.28836 -0.30100 80 C 9 pz Ryd( 3p) 0.00303 0.52693 81 C 9 dxy Ryd( 3d) 0.00045 2.02924 82 C 9 dxz Ryd( 3d) 0.00039 1.99700 83 C 9 dyz Ryd( 3d) 0.00070 2.20162 84 C 9 dx2y2 Ryd( 3d) 0.00131 2.13649 85 C 9 dz2 Ryd( 3d) 0.00089 2.17596 86 H 10 S Val( 1S) 0.73252 -0.09410 87 H 10 S Ryd( 2S) 0.00058 0.47721 88 H 10 px Ryd( 2p) 0.00012 2.16872 89 H 10 py Ryd( 2p) 0.00013 2.32064 90 H 10 pz Ryd( 2p) 0.00026 2.61807 91 H 11 S Val( 1S) 0.72510 -0.08819 92 H 11 S Ryd( 2S) 0.00055 0.47395 93 H 11 px Ryd( 2p) 0.00011 2.18267 94 H 11 py Ryd( 2p) 0.00013 2.32932 95 H 11 pz Ryd( 2p) 0.00026 2.60676 96 H 12 S Val( 1S) 0.73010 -0.09189 97 H 12 S Ryd( 2S) 0.00058 0.47974 98 H 12 px Ryd( 2p) 0.00013 2.19203 99 H 12 py Ryd( 2p) 0.00032 2.74446 100 H 12 pz Ryd( 2p) 0.00006 2.17249 101 C 13 S Cor( 1S) 1.99946 -10.28745 102 C 13 S Val( 2S) 1.11197 -0.47223 103 C 13 S Ryd( 3S) 0.00128 1.10861 104 C 13 S Ryd( 4S) 0.00002 4.13896 105 C 13 px Val( 2p) 1.22437 -0.29390 106 C 13 px Ryd( 3p) 0.00310 0.50650 107 C 13 py Val( 2p) 0.85769 -0.26532 108 C 13 py Ryd( 3p) 0.00352 0.41622 109 C 13 pz Val( 2p) 1.28516 -0.29994 110 C 13 pz Ryd( 3p) 0.00353 0.52547 111 C 13 dxy Ryd( 3d) 0.00067 1.97307 112 C 13 dxz Ryd( 3d) 0.00042 2.01549 113 C 13 dyz Ryd( 3d) 0.00069 2.18040 114 C 13 dx2y2 Ryd( 3d) 0.00107 2.19805 115 C 13 dz2 Ryd( 3d) 0.00089 2.17626 116 H 14 S Val( 1S) 0.73691 -0.09745 117 H 14 S Ryd( 2S) 0.00053 0.47596 118 H 14 px Ryd( 2p) 0.00008 2.21810 119 H 14 py Ryd( 2p) 0.00017 2.25313 120 H 14 pz Ryd( 2p) 0.00026 2.62739 121 H 15 S Val( 1S) 0.72712 -0.08706 122 H 15 S Ryd( 2S) 0.00139 0.48943 123 H 15 px Ryd( 2p) 0.00039 2.84267 124 H 15 py Ryd( 2p) 0.00006 2.10692 125 H 15 pz Ryd( 2p) 0.00006 2.17292 126 H 16 S Val( 1S) 0.72688 -0.08818 127 H 16 S Ryd( 2S) 0.00050 0.47608 128 H 16 px Ryd( 2p) 0.00008 2.22783 129 H 16 py Ryd( 2p) 0.00017 2.29694 130 H 16 pz Ryd( 2p) 0.00024 2.59198 131 O 17 S Cor( 1S) 1.99981 -19.16048 132 O 17 S Val( 2S) 1.66984 -1.07334 133 O 17 S Ryd( 3S) 0.00102 1.32592 134 O 17 S Ryd( 4S) 0.00002 3.52349 135 O 17 px Val( 2p) 1.46185 -0.48223 136 O 17 px Ryd( 3p) 0.00182 0.92933 137 O 17 py Val( 2p) 1.80155 -0.48702 138 O 17 py Ryd( 3p) 0.00192 0.92843 139 O 17 pz Val( 2p) 1.77996 -0.48586 140 O 17 pz Ryd( 3p) 0.00151 0.94580 141 O 17 dxy Ryd( 3d) 0.00132 2.00067 142 O 17 dxz Ryd( 3d) 0.00119 2.00197 143 O 17 dyz Ryd( 3d) 0.00123 2.17798 144 O 17 dx2y2 Ryd( 3d) 0.00126 2.29293 145 O 17 dz2 Ryd( 3d) 0.00114 1.95522 146 H 18 S Val( 1S) 0.47552 -0.01573 147 H 18 S Ryd( 2S) 0.00097 0.45396 148 H 18 px Ryd( 2p) 0.00072 2.31699 149 H 18 py Ryd( 2p) 0.00099 2.44290 150 H 18 pz Ryd( 2p) 0.00106 2.47987 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.08846 1.99939 3.88520 0.02695 5.91154 H 2 0.23743 0.00000 0.76102 0.00156 0.76257 H 3 0.24903 0.00000 0.74920 0.00177 0.75097 N 4 -0.32162 1.99949 5.31499 0.00714 7.32162 C 5 -0.49140 1.99946 4.47693 0.01501 6.49140 H 6 0.26565 0.00000 0.73334 0.00101 0.73435 H 7 0.26645 0.00000 0.73255 0.00100 0.73355 H 8 0.28247 0.00000 0.71597 0.00156 0.71753 C 9 -0.49215 1.99946 4.47854 0.01414 6.49215 H 10 0.26640 0.00000 0.73252 0.00109 0.73360 H 11 0.27385 0.00000 0.72510 0.00105 0.72615 H 12 0.26882 0.00000 0.73010 0.00108 0.73118 C 13 -0.49383 1.99946 4.47919 0.01518 6.49383 H 14 0.26205 0.00000 0.73691 0.00104 0.73795 H 15 0.27097 0.00000 0.72712 0.00190 0.72903 H 16 0.27212 0.00000 0.72688 0.00099 0.72788 O 17 -0.72544 1.99981 6.71320 0.01243 8.72544 H 18 0.52073 0.00000 0.47552 0.00375 0.47927 ======================================================================= * 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( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 2 1S( 0.76) H 3 1S( 0.75) N 4 [core]2S( 1.27)2p( 4.04) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.72) 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( 1.11)2p( 3.37)3p( 0.01) H 14 1S( 0.74) H 15 1S( 0.73) H 16 1S( 0.73) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 1S( 0.48) 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 49.69152 0.30848 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69446 ( 99.196% of 38) ================== ============================ Total Lewis 49.69152 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24574 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30848 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99024) BD ( 1) C 1 - H 2 ( 62.33%) 0.7895* C 1 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.2954 0.0065 -0.3953 0.0301 -0.6873 -0.0014 0.0078 0.0131 0.0178 -0.0036 0.0090 ( 37.67%) 0.6137* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0092 0.0080 0.0201 2. (1.98441) BD ( 1) C 1 - H 3 ( 62.92%) 0.7932* C 1 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.3140 0.0210 0.7821 -0.0077 0.0934 -0.0294 -0.0162 -0.0015 0.0081 -0.0142 -0.0100 ( 37.08%) 0.6089* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0075 -0.0221 0.0002 3. (1.98195) BD ( 1) C 1 - N 4 ( 32.72%) 0.5720* C 1 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.2249 -0.0111 -0.4784 -0.0130 0.7180 0.0144 0.0117 -0.0166 -0.0300 -0.0091 0.0195 ( 67.28%) 0.8202* N 4 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.2826 -0.0006 0.4469 -0.0018 -0.6966 0.0040 0.0048 -0.0078 -0.0123 -0.0025 0.0083 4. (1.99697) BD ( 1) C 1 - O 17 ( 33.90%) 0.5822* C 1 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 0.8699 0.0500 0.0237 0.0190 -0.0137 -0.0065 -0.0002 -0.0002 0.0015 0.0428 -0.0245 ( 66.10%) 0.8130* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.8190 -0.0071 -0.0730 0.0047 -0.0165 0.0024 0.0141 0.0069 0.0056 0.0195 -0.0117 5. (1.98442) BD ( 1) N 4 - C 5 ( 66.41%) 0.8149* N 4 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.2748 -0.0003 0.3964 -0.0001 0.7162 0.0010 0.0040 0.0077 0.0115 -0.0015 0.0099 ( 33.59%) 0.5796* C 5 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.2879 -0.0131 -0.4068 -0.0186 -0.7377 -0.0302 0.0106 0.0189 0.0265 -0.0038 0.0214 6. (1.98455) BD ( 1) N 4 - C 9 ( 65.93%) 0.8120* N 4 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 -0.5063 0.0026 0.0000 0.8617 0.0019 0.0235 0.0010 0.0126 -0.0017 -0.0013 -0.0003 0.0002 -0.0158 0.0092 ( 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 -0.8868 -0.0372 -0.0244 -0.0001 -0.0093 -0.0026 -0.0019 -0.0006 0.0004 -0.0349 0.0199 7. (1.98524) BD ( 1) N 4 - C 13 ( 65.94%) 0.8120* N 4 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 -0.3188 -0.0004 0.8013 0.0020 0.0339 -0.0002 0.0101 0.0003 -0.0008 0.0117 0.0091 ( 34.06%) 0.5836* C 13 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 0.3302 0.0145 -0.8240 -0.0349 -0.0276 -0.0019 0.0240 0.0009 -0.0017 0.0252 0.0199 8. (1.99083) BD ( 1) C 5 - H 6 ( 63.30%) 0.7956* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.3700 0.0150 0.7739 -0.0007 0.0291 0.0226 -0.0168 0.0007 -0.0021 -0.0106 -0.0115 ( 36.70%) 0.6058* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0073 -0.0213 -0.0046 9. (1.99048) BD ( 1) C 5 - H 7 ( 63.32%) 0.7958* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.2368 0.0128 -0.4792 0.0202 0.6696 0.0107 0.0078 -0.0094 -0.0176 -0.0055 0.0059 ( 36.68%) 0.6056* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0044 0.0097 -0.0203 10. (1.99057) BD ( 1) C 5 - H 8 ( 64.22%) 0.8014* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.8502 -0.0075 0.0649 0.0111 -0.0519 0.0212 0.0010 -0.0059 -0.0006 0.0187 -0.0106 ( 35.78%) 0.5982* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0228 -0.0040 -0.0007 11. (1.99084) BD ( 1) C 9 - H 10 ( 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 -0.2442 -0.0230 -0.4101 0.0055 -0.7129 0.0124 0.0038 0.0065 0.0163 -0.0044 0.0137 ( 36.65%) 0.6054* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0108 0.0105 0.0174 12. (1.99029) BD ( 1) C 9 - H 11 ( 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 -0.2597 -0.0205 -0.4196 0.0074 0.7006 -0.0134 0.0042 -0.0070 -0.0162 -0.0044 0.0126 ( 36.31%) 0.6025* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0107 0.0105 -0.0174 13. (1.99060) BD ( 1) C 9 - H 12 ( 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 -0.2855 -0.0220 0.8088 -0.0150 0.0017 0.0007 -0.0094 -0.0002 0.0000 -0.0177 -0.0110 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0117 -0.0198 -0.0004 14. (1.99112) BD ( 1) C 13 - H 14 ( 63.13%) 0.7945* C 13 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.2800 0.0135 -0.3690 -0.0200 -0.7230 0.0122 0.0055 0.0126 0.0118 0.0006 0.0143 ( 36.87%) 0.6072* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0057 0.0136 0.0176 15. (1.99098) BD ( 1) C 13 - H 15 ( 63.67%) 0.7979* C 13 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.8541 -0.0054 0.0586 -0.0245 0.0044 0.0006 0.0064 0.0003 0.0000 0.0187 -0.0108 ( 36.33%) 0.6027* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0228 0.0016 -0.0007 16. (1.99045) BD ( 1) C 13 - H 16 ( 63.61%) 0.7976* C 13 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 0.0029 -0.0004 -0.2857 0.0150 -0.4205 -0.0162 0.6896 -0.0138 0.0064 -0.0121 -0.0133 -0.0002 0.0120 ( 36.39%) 0.6032* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0053 0.0144 -0.0169 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.3854 0.0332 -0.5412 -0.0034 -0.5794 -0.0068 -0.0008 0.0007 0.0240 -0.0117 0.0048 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0237 0.0261 0.0322 18. (1.99939) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99949) CR ( 1) N 4 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 20. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 0.4172 0.0021 0.4755 -0.0062 0.3795 -0.0076 -0.0176 -0.0156 -0.0120 0.0066 0.0017 25. (1.90252) LP ( 2) O 17 s( 0.13%)p99.99( 99.75%)d 0.88( 0.12%) 0.0001 0.0359 0.0072 -0.0006 0.0717 0.0003 -0.6885 0.0091 0.7198 -0.0102 0.0131 -0.0172 -0.0034 -0.0153 -0.0216 26. (0.00541) RY*( 1) C 1 s( 2.23%)p33.61( 74.84%)d10.30( 22.93%) 0.0000 -0.0277 0.1310 0.0658 -0.0261 0.6190 -0.0150 0.6021 0.0394 0.0125 -0.3301 0.3237 0.1146 0.0420 0.0260 27. (0.00513) RY*( 2) C 1 s( 31.44%)p 1.61( 50.61%)d 0.57( 17.95%) 0.0000 0.0113 0.5604 -0.0151 0.0374 -0.2502 -0.0301 -0.1578 0.0183 -0.6450 -0.2695 0.2922 0.0544 -0.0158 -0.1353 28. (0.00280) RY*( 3) C 1 s( 5.82%)p14.24( 82.85%)d 1.95( 11.33%) 0.0000 0.0171 0.2375 -0.0383 0.0203 -0.6273 0.0303 0.6140 0.0205 0.2371 0.1824 0.0662 0.1262 0.2184 0.1097 29. (0.00163) RY*( 4) C 1 s( 12.75%)p 1.30( 16.60%)d 5.54( 70.65%) 0.0000 0.0062 0.3527 -0.0550 0.0171 0.2123 0.0115 -0.2278 0.0077 0.2619 0.6257 0.5494 -0.0662 -0.0922 0.0194 30. (0.00103) RY*( 5) C 1 s( 39.51%)p 0.12( 4.87%)d 1.41( 55.63%) 0.0000 0.0065 0.6236 0.0785 0.0426 0.1846 0.0054 0.0238 -0.0088 0.1099 0.0059 -0.5871 -0.2045 -0.2115 0.3537 31. (0.00064) RY*( 6) C 1 s( 0.91%)p46.89( 42.63%)d62.10( 56.46%) 0.0000 0.0228 0.0680 -0.0629 0.0318 -0.1986 0.0057 -0.3032 -0.0058 0.5420 -0.5770 0.2713 0.1776 -0.2338 0.2681 32. (0.00011) RY*( 7) C 1 s( 35.51%)p 0.37( 13.22%)d 1.44( 51.27%) 0.0000 0.0053 0.2256 0.5515 -0.0176 0.0008 -0.0065 -0.1237 -0.0002 0.3415 -0.1317 -0.0872 -0.0832 0.3250 -0.6125 33. (0.00002) RY*( 8) C 1 s( 1.07%)p 6.97( 7.47%)d85.29( 91.46%) 34. (0.00001) RY*( 9) C 1 s( 1.03%)p 3.18( 3.27%)d93.04( 95.70%) 35. (0.00000) RY*(10) C 1 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.06%) 36. (0.00100) RY*( 1) H 2 s( 98.26%)p 0.02( 1.74%) -0.0011 0.9913 0.0386 -0.0227 -0.1239 37. (0.00008) RY*( 2) H 2 s( 0.18%)p99.99( 99.82%) 38. (0.00004) RY*( 3) H 2 s( 1.12%)p88.01( 98.88%) 39. (0.00001) RY*( 4) H 2 s( 0.49%)p99.99( 99.51%) 40. (0.00124) RY*( 1) H 3 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0297 0.1421 0.0515 41. (0.00006) RY*( 2) H 3 s( 0.22%)p99.99( 99.78%) 42. (0.00002) RY*( 3) H 3 s( 2.15%)p45.61( 97.85%) 43. (0.00002) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 44. (0.00128) RY*( 1) N 4 s( 52.80%)p 0.85( 44.95%)d 0.04( 2.26%) 0.0000 0.0011 0.7246 -0.0537 -0.0013 0.5309 -0.0043 -0.1833 0.0052 0.3660 -0.0064 -0.0315 -0.1062 0.0671 0.0758 45. (0.00087) RY*( 2) N 4 s( 19.08%)p 3.21( 61.23%)d 1.03( 19.68%) 0.0000 0.0005 0.4315 0.0679 -0.0056 -0.6942 -0.0037 0.2771 0.0027 0.2316 -0.2551 -0.0370 -0.0613 -0.1320 0.3305 46. (0.00068) RY*( 3) N 4 s( 5.71%)p 0.82( 4.68%)d15.70( 89.61%) 0.0000 0.0004 0.2371 0.0297 -0.0032 -0.2124 -0.0025 -0.0382 -0.0011 -0.0133 0.7509 0.3014 -0.0268 -0.4067 -0.2744 47. (0.00065) RY*( 4) N 4 s( 0.85%)p 0.51( 0.43%)d99.99( 98.72%) 0.0000 0.0003 0.0882 0.0263 -0.0067 0.0377 0.0033 -0.0412 -0.0035 -0.0334 0.0517 -0.6397 0.6667 -0.3600 -0.0354 48. (0.00058) RY*( 5) N 4 s( 7.90%)p 0.76( 6.03%)d10.89( 86.07%) 0.0000 0.0014 0.2779 0.0422 0.0099 -0.0811 0.0004 0.0724 -0.0155 -0.2194 -0.0760 0.4525 0.6419 0.4635 -0.1525 49. (0.00055) RY*( 6) N 4 s( 1.28%)p 4.22( 5.40%)d72.91( 93.32%) 0.0000 0.0005 0.1131 0.0027 0.0034 0.0021 0.0184 0.2265 0.0042 0.0478 -0.4398 -0.0136 -0.1386 -0.2172 -0.8205 50. (0.00042) RY*( 7) N 4 s( 3.07%)p 2.01( 6.18%)d29.57( 90.75%) 0.0000 0.0007 0.1449 0.0984 0.0146 -0.2043 -0.0057 0.1094 0.0098 -0.0880 0.3452 -0.5350 -0.2280 0.6199 -0.2568 51. (0.00029) RY*( 8) N 4 s( 8.98%)p 8.92( 80.09%)d 1.22( 10.93%) 0.0000 0.0019 0.2934 0.0613 -0.0034 -0.1202 0.0032 -0.5247 0.0044 -0.7149 -0.2074 -0.0612 -0.2122 -0.1274 0.0356 52. (0.00020) RY*( 9) N 4 s( 2.56%)p34.93( 89.39%)d 3.15( 8.06%) 0.0000 0.0044 0.1597 0.0087 -0.0050 0.3387 -0.0032 0.7365 0.0003 -0.4865 0.0794 -0.0175 -0.1055 -0.1373 0.2096 53. (0.00001) RY*(10) N 4 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 54. (0.00335) RY*( 1) C 5 s( 0.32%)p99.99( 92.25%)d23.55( 7.43%) 0.0000 -0.0024 0.0560 -0.0037 -0.0096 -0.3626 -0.0176 -0.6309 0.0066 0.6265 0.0547 0.0476 0.1218 -0.0225 -0.2317 55. (0.00310) RY*( 2) C 5 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0118 0.0010 -0.0191 -0.8072 0.0104 0.5047 0.0008 0.0432 0.0942 0.1595 -0.1094 0.2116 -0.0144 56. (0.00162) RY*( 3) C 5 s( 52.42%)p 0.87( 45.68%)d 0.04( 1.90%) 0.0000 -0.0073 0.7240 -0.0001 -0.0127 0.2663 -0.0198 0.3697 -0.0402 0.4970 0.0243 0.0217 0.0391 -0.0061 0.1279 57. (0.00031) RY*( 4) C 5 s( 42.40%)p 1.17( 49.71%)d 0.19( 7.89%) 0.0000 0.0148 0.6267 0.1764 0.0079 -0.2256 0.0134 -0.3425 0.0292 -0.5725 0.0605 0.1735 0.2073 -0.0100 0.0455 58. (0.00004) RY*( 5) C 5 s( 8.51%)p 0.38( 3.27%)d10.36( 88.22%) 59. (0.00002) RY*( 6) C 5 s( 1.46%)p 4.42( 6.45%)d63.05( 92.09%) 60. (0.00001) RY*( 7) C 5 s( 0.38%)p10.41( 4.00%)d99.99( 95.62%) 61. (0.00001) RY*( 8) C 5 s( 1.28%)p 3.52( 4.52%)d73.43( 94.20%) 62. (0.00001) RY*( 9) C 5 s( 0.74%)p 1.48( 1.09%)d99.99( 98.16%) 63. (0.00000) RY*(10) C 5 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 64. (0.00051) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0050 0.0349 0.0161 65. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 68. (0.00050) RY*( 1) H 7 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0127 -0.0127 0.0313 69. (0.00005) RY*( 2) H 7 s( 0.01%)p 1.00( 99.99%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.18%)p99.99( 99.82%) 72. (0.00105) RY*( 1) H 8 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0123 -0.0069 0.1074 73. (0.00007) RY*( 2) H 8 s( 1.14%)p87.05( 98.86%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 76. (0.00303) RY*( 1) C 9 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0193 0.0006 0.0003 -0.0411 0.0189 0.8392 0.0093 0.4371 0.2749 0.1384 0.0412 0.0258 0.0715 77. (0.00297) RY*( 2) C 9 s( 0.59%)p99.99( 89.70%)d16.45( 9.71%) 0.0000 0.0009 0.0768 0.0020 0.0052 -0.0458 0.0107 0.4343 -0.0201 -0.8401 0.1379 -0.2656 -0.0831 0.0195 0.0151 78. (0.00116) RY*( 3) C 9 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 0.0426 -0.6054 -0.0008 -0.0736 0.0031 0.0575 -0.0179 0.0245 -0.0045 0.1217 -0.0667 79. (0.00027) RY*( 4) C 9 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 -0.0342 0.7736 -0.0006 0.0091 -0.0013 0.0303 0.0225 -0.0287 -0.0033 0.1556 -0.0875 80. (0.00002) RY*( 5) C 9 s( 0.22%)p44.21( 9.54%)d99.99( 90.24%) 81. (0.00002) RY*( 6) C 9 s( 0.05%)p99.99( 9.16%)d99.99( 90.79%) 82. (0.00001) RY*( 7) C 9 s( 0.26%)p 3.17( 0.84%)d99.99( 98.90%) 83. (0.00002) RY*( 8) C 9 s( 5.18%)p 0.06( 0.31%)d18.24( 94.51%) 84. (0.00001) RY*( 9) C 9 s( 1.17%)p 0.58( 0.68%)d83.59( 98.15%) 85. (0.00000) RY*(10) C 9 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 86. (0.00058) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0322 -0.0311 -0.0100 87. (0.00005) RY*( 2) H 10 s( 0.04%)p99.99( 99.96%) 88. (0.00006) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 89. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 90. (0.00055) RY*( 1) H 11 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0056 -0.0246 0.0454 91. (0.00005) RY*( 2) H 11 s( 0.06%)p99.99( 99.94%) 92. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 94. (0.00058) RY*( 1) H 12 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0431 0.0174 0.0282 95. (0.00006) RY*( 2) H 12 s( 0.10%)p99.99( 99.90%) 96. (0.00005) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 97. (0.00000) RY*( 4) H 12 s( 0.22%)p99.99( 99.78%) 98. (0.00365) RY*( 1) C 13 s( 0.33%)p99.99( 92.97%)d20.32( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 -0.0137 -0.3677 0.0045 -0.3435 0.0199 0.8221 -0.0576 -0.0382 0.2203 0.1165 -0.0136 99. (0.00305) RY*( 2) C 13 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0118 -0.0018 0.0163 0.7747 0.0066 0.2882 0.0098 0.4662 0.1644 -0.0110 0.1546 -0.2066 0.0718 100. (0.00152) RY*( 3) C 13 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.84%) 0.0000 -0.0069 0.7125 0.0046 -0.0155 0.2991 0.0451 -0.6033 -0.0013 -0.1346 -0.0241 -0.0125 -0.0919 -0.0857 -0.0437 101. (0.00035) RY*( 4) C 13 s( 43.47%)p 1.08( 46.99%)d 0.22( 9.54%) 0.0000 0.0139 0.6444 0.1391 0.0092 -0.2643 -0.0305 0.6285 0.0010 0.0633 -0.2307 0.0049 0.1151 -0.0849 -0.1472 102. (0.00005) RY*( 5) C 13 s( 3.31%)p 2.50( 8.28%)d26.69( 88.41%) 103. (0.00002) RY*( 6) C 13 s( 1.49%)p 4.55( 6.78%)d61.53( 91.72%) 104. (0.00001) RY*( 7) C 13 s( 0.04%)p 8.63( 0.32%)d99.99( 99.64%) 105. (0.00001) RY*( 8) C 13 s( 97.59%)p 0.01( 1.46%)d 0.01( 0.95%) 106. (0.00001) RY*( 9) C 13 s( 1.66%)p 3.15( 5.22%)d56.27( 93.13%) 107. (0.00001) RY*(10) C 13 s( 1.29%)p 0.65( 0.84%)d75.73( 97.87%) 108. (0.00053) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0110 -0.0229 -0.0286 109. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 111. (0.00001) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 112. (0.00141) RY*( 1) H 15 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0072 -0.0880 0.0322 113. (0.00006) RY*( 2) H 15 s( 0.68%)p99.99( 99.32%) 114. (0.00006) RY*( 3) H 15 s( 0.09%)p99.99( 99.91%) 115. (0.00000) RY*( 4) H 15 s( 0.16%)p99.99( 99.84%) 116. (0.00050) RY*( 1) H 16 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0130 -0.0245 0.0337 117. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 16 s( 0.01%)p 1.00( 99.99%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00185) RY*( 1) O 17 s( 3.05%)p29.29( 89.25%)d 2.53( 7.70%) 0.0000 -0.0007 0.1717 -0.0314 -0.0017 -0.1110 -0.0062 -0.8896 0.0002 -0.2979 0.2392 0.1206 -0.0344 0.0197 0.0611 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.57( 87.34%)d 0.53( 4.40%) 0.0000 -0.0045 0.2873 -0.0098 -0.0032 0.0267 0.0060 0.3539 -0.0090 -0.8644 -0.0343 0.1908 0.0363 0.0392 -0.0593 122. (0.00015) RY*( 3) O 17 s( 74.90%)p 0.26( 19.24%)d 0.08( 5.85%) 0.0000 0.0004 0.8615 0.0832 -0.0043 0.3245 -0.0024 0.0651 -0.0125 0.2876 0.1906 -0.1229 -0.0572 0.0618 0.0049 123. (0.00006) RY*( 4) O 17 s( 5.04%)p16.86( 84.94%)d 1.99( 10.02%) 124. (0.00000) RY*( 5) O 17 s( 99.62%)p 0.00( 0.33%)d 0.00( 0.05%) 125. (0.00000) RY*( 6) O 17 s( 7.55%)p 0.98( 7.40%)d11.26( 85.04%) 126. (0.00000) RY*( 7) O 17 s( 0.16%)p41.71( 6.59%)d99.99( 93.26%) 127. (0.00000) RY*( 8) O 17 s( 0.30%)p 1.35( 0.41%)d99.99( 99.29%) 128. (0.00001) RY*( 9) O 17 s( 0.90%)p 0.91( 0.81%)d99.99( 98.29%) 129. (0.00001) RY*(10) O 17 s( 0.21%)p19.40( 4.05%)d99.99( 95.74%) 130. (0.00123) RY*( 1) H 18 s( 54.84%)p 0.82( 45.16%) 0.0078 0.7405 -0.0544 -0.6067 0.2840 131. (0.00081) RY*( 2) H 18 s( 21.73%)p 3.60( 78.27%) 0.0094 0.4661 -0.4010 0.2559 -0.7459 132. (0.00064) RY*( 3) H 18 s( 19.97%)p 4.01( 80.03%) 0.0038 0.4469 0.7350 0.5067 0.0579 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.01894) BD*( 1) C 1 - H 2 ( 37.67%) 0.6137* C 1 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.2954 -0.0065 0.3953 -0.0301 0.6873 0.0014 -0.0078 -0.0131 -0.0178 0.0036 -0.0090 ( 62.33%) -0.7895* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0092 -0.0080 -0.0201 135. (0.02207) BD*( 1) C 1 - H 3 ( 37.08%) 0.6089* C 1 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.3140 -0.0210 -0.7821 0.0077 -0.0934 0.0294 0.0162 0.0015 -0.0081 0.0142 0.0100 ( 62.92%) -0.7932* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0075 0.0221 -0.0002 136. (0.08999) BD*( 1) C 1 - N 4 ( 67.28%) 0.8202* C 1 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.2249 -0.0111 -0.4784 -0.0130 0.7180 0.0144 0.0117 -0.0166 -0.0300 -0.0091 0.0195 ( 32.72%) -0.5720* N 4 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.2826 -0.0006 0.4469 -0.0018 -0.6966 0.0040 0.0048 -0.0078 -0.0123 -0.0025 0.0083 137. (0.00724) BD*( 1) C 1 - O 17 ( 66.10%) 0.8130* C 1 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 0.8699 0.0500 0.0237 0.0190 -0.0137 -0.0065 -0.0002 -0.0002 0.0015 0.0428 -0.0245 ( 33.90%) -0.5822* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.8190 -0.0071 -0.0730 0.0047 -0.0165 0.0024 0.0141 0.0069 0.0056 0.0195 -0.0117 138. (0.01841) BD*( 1) N 4 - C 5 ( 33.59%) 0.5796* N 4 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 -0.2748 0.0003 -0.3964 0.0001 -0.7162 -0.0010 -0.0040 -0.0077 -0.0115 0.0015 -0.0099 ( 66.41%) -0.8149* C 5 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 0.2879 0.0131 0.4068 0.0186 0.7377 0.0302 -0.0106 -0.0189 -0.0265 0.0038 -0.0214 139. (0.01703) BD*( 1) N 4 - C 9 ( 34.07%) 0.5837* N 4 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 -0.8617 -0.0019 -0.0235 -0.0010 -0.0126 0.0017 0.0013 0.0003 -0.0002 0.0158 -0.0092 ( 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 0.8868 0.0372 0.0244 0.0001 0.0093 0.0026 0.0019 0.0006 -0.0004 0.0349 -0.0199 140. (0.01906) BD*( 1) N 4 - C 13 ( 34.06%) 0.5836* N 4 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.3188 0.0004 -0.8013 -0.0020 -0.0339 0.0002 -0.0101 -0.0003 0.0008 -0.0117 -0.0091 ( 65.94%) -0.8120* C 13 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 -0.3302 -0.0145 0.8240 0.0349 0.0276 0.0019 -0.0240 -0.0009 0.0017 -0.0252 -0.0199 141. (0.00475) BD*( 1) C 5 - H 6 ( 36.70%) 0.6058* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.3700 -0.0150 -0.7739 0.0007 -0.0291 -0.0226 0.0168 -0.0007 0.0021 0.0106 0.0115 ( 63.30%) -0.7956* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0073 0.0213 0.0046 142. (0.00457) BD*( 1) C 5 - H 7 ( 36.68%) 0.6056* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.2368 -0.0128 0.4792 -0.0202 -0.6696 -0.0107 -0.0078 0.0094 0.0176 0.0055 -0.0059 ( 63.32%) -0.7958* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0044 -0.0097 0.0203 143. (0.00646) BD*( 1) C 5 - H 8 ( 35.78%) 0.5982* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.8502 0.0075 -0.0649 -0.0111 0.0519 -0.0212 -0.0010 0.0059 0.0006 -0.0187 0.0106 ( 64.22%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0228 0.0040 0.0007 144. (0.00514) BD*( 1) C 9 - H 10 ( 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 0.2442 0.0230 0.4101 -0.0055 0.7129 -0.0124 -0.0038 -0.0065 -0.0163 0.0044 -0.0137 ( 63.35%) -0.7959* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0108 -0.0105 -0.0174 145. (0.00457) BD*( 1) C 9 - H 11 ( 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 0.2597 0.0205 0.4196 -0.0074 -0.7006 0.0134 -0.0042 0.0070 0.0162 0.0044 -0.0126 ( 63.69%) -0.7981* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0107 -0.0105 0.0174 146. (0.00520) BD*( 1) C 9 - H 12 ( 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 0.2855 0.0220 -0.8088 0.0150 -0.0017 -0.0007 0.0094 0.0002 0.0000 0.0177 0.0110 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0117 0.0198 0.0004 147. (0.00504) BD*( 1) C 13 - H 14 ( 36.87%) 0.6072* C 13 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.2800 -0.0135 0.3690 0.0200 0.7230 -0.0122 -0.0055 -0.0126 -0.0118 -0.0006 -0.0143 ( 63.13%) -0.7945* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0057 -0.0136 -0.0176 148. (0.00663) BD*( 1) C 13 - H 15 ( 36.33%) 0.6027* C 13 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.8541 0.0054 -0.0586 0.0245 -0.0044 -0.0006 -0.0064 -0.0003 0.0000 -0.0187 0.0108 ( 63.67%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0228 -0.0016 0.0007 149. (0.00477) BD*( 1) C 13 - H 16 ( 36.39%) 0.6032* C 13 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0029 0.0004 0.2857 -0.0150 0.4205 0.0162 -0.6896 0.0138 -0.0064 0.0121 0.0133 0.0002 -0.0120 ( 63.61%) -0.7976* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0053 -0.0144 0.0169 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 -0.3854 -0.0332 0.5412 0.0034 0.5794 0.0068 0.0008 -0.0007 -0.0240 0.0117 -0.0048 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0237 -0.0261 -0.0322 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 - H 2 143.0 229.3 145.9 231.7 3.2 -- -- -- 2. BD ( 1) C 1 - H 3 83.6 113.7 85.6 110.7 3.6 -- -- -- 3. BD ( 1) C 1 - N 4 37.3 238.9 36.7 244.3 3.3 -- -- -- 4. BD ( 1) C 1 - O 17 90.3 3.8 91.3 2.7 1.5 91.0 184.7 1.6 17. BD ( 1) O 17 - H 18 132.1 303.0 130.5 307.5 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 59.4 48.2 -- -- -- -- 25. LP ( 2) O 17 -- -- 43.9 276.0 -- -- -- -- 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 - H 2 /120. RY*( 1) O 17 0.51 1.74 0.027 1. BD ( 1) C 1 - H 2 /138. BD*( 1) N 4 - C 5 2.32 0.80 0.039 2. BD ( 1) C 1 - H 3 /120. RY*( 1) O 17 1.02 1.73 0.038 2. BD ( 1) C 1 - H 3 /140. BD*( 1) N 4 - C 13 2.58 0.79 0.040 2. BD ( 1) C 1 - H 3 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 3. BD ( 1) C 1 - N 4 / 54. RY*( 1) C 5 1.22 1.54 0.039 3. BD ( 1) C 1 - N 4 / 77. RY*( 2) C 9 1.29 1.57 0.040 3. BD ( 1) C 1 - N 4 / 98. RY*( 1) C 13 1.16 1.51 0.038 3. BD ( 1) C 1 - N 4 /121. RY*( 2) O 17 0.55 1.80 0.028 3. BD ( 1) C 1 - N 4 /138. BD*( 1) N 4 - C 5 0.57 0.95 0.021 3. BD ( 1) C 1 - N 4 /140. BD*( 1) N 4 - C 13 0.55 0.95 0.020 3. BD ( 1) C 1 - N 4 /142. BD*( 1) C 5 - H 7 1.19 1.16 0.033 3. BD ( 1) C 1 - N 4 /145. BD*( 1) C 9 - H 11 1.18 1.16 0.033 3. BD ( 1) C 1 - N 4 /149. BD*( 1) C 13 - H 16 1.23 1.16 0.034 4. BD ( 1) C 1 - O 17 /139. BD*( 1) N 4 - C 9 0.97 1.14 0.030 5. BD ( 1) N 4 - C 5 / 26. RY*( 1) C 1 0.78 1.78 0.033 5. BD ( 1) N 4 - C 5 / 76. RY*( 1) C 9 0.85 1.60 0.033 5. BD ( 1) N 4 - C 5 / 99. RY*( 2) C 13 0.93 1.60 0.034 5. BD ( 1) N 4 - C 5 /134. BD*( 1) C 1 - H 2 0.77 1.16 0.027 5. BD ( 1) N 4 - C 5 /139. BD*( 1) N 4 - C 9 0.66 0.97 0.023 5. BD ( 1) N 4 - C 5 /140. BD*( 1) N 4 - C 13 0.67 0.97 0.023 5. BD ( 1) N 4 - C 5 /144. BD*( 1) C 9 - H 10 1.14 1.18 0.033 5. BD ( 1) N 4 - C 5 /147. BD*( 1) C 13 - H 14 1.15 1.17 0.033 6. BD ( 1) N 4 - C 9 / 55. RY*( 2) C 5 1.00 1.59 0.036 6. BD ( 1) N 4 - C 9 / 99. RY*( 2) C 13 0.99 1.60 0.036 6. BD ( 1) N 4 - C 9 /137. BD*( 1) C 1 - O 17 1.68 1.06 0.038 6. BD ( 1) N 4 - C 9 /138. BD*( 1) N 4 - C 5 0.68 0.98 0.023 6. BD ( 1) N 4 - C 9 /140. BD*( 1) N 4 - C 13 0.68 0.98 0.023 6. BD ( 1) N 4 - C 9 /143. BD*( 1) C 5 - H 8 1.01 1.21 0.031 6. BD ( 1) N 4 - C 9 /148. BD*( 1) C 13 - H 15 1.09 1.19 0.032 7. BD ( 1) N 4 - C 13 / 28. RY*( 3) C 1 1.13 1.69 0.039 7. BD ( 1) N 4 - C 13 / 55. RY*( 2) C 5 0.92 1.59 0.034 7. BD ( 1) N 4 - C 13 / 76. RY*( 1) C 9 1.06 1.61 0.037 7. BD ( 1) N 4 - C 13 /135. BD*( 1) C 1 - H 3 0.64 1.19 0.025 7. BD ( 1) N 4 - C 13 /138. BD*( 1) N 4 - C 5 0.67 0.98 0.023 7. BD ( 1) N 4 - C 13 /139. BD*( 1) N 4 - C 9 0.65 0.98 0.023 7. BD ( 1) N 4 - C 13 /141. BD*( 1) C 5 - H 6 1.05 1.19 0.032 7. BD ( 1) N 4 - C 13 /146. BD*( 1) C 9 - H 12 1.11 1.18 0.032 8. BD ( 1) C 5 - H 6 /140. BD*( 1) N 4 - C 13 2.67 0.77 0.041 9. BD ( 1) C 5 - H 7 /136. BD*( 1) C 1 - N 4 2.62 0.72 0.040 10. BD ( 1) C 5 - H 8 /139. BD*( 1) N 4 - C 9 2.75 0.77 0.041 11. BD ( 1) C 9 - H 10 /138. BD*( 1) N 4 - C 5 2.69 0.78 0.041 12. BD ( 1) C 9 - H 11 /136. BD*( 1) C 1 - N 4 2.59 0.73 0.040 13. BD ( 1) C 9 - H 12 /140. BD*( 1) N 4 - C 13 2.73 0.78 0.041 14. BD ( 1) C 13 - H 14 /138. BD*( 1) N 4 - C 5 2.66 0.78 0.041 15. BD ( 1) C 13 - H 15 /139. BD*( 1) N 4 - C 9 2.76 0.78 0.042 16. BD ( 1) C 13 - H 16 /136. BD*( 1) C 1 - N 4 2.70 0.73 0.040 17. BD ( 1) O 17 - H 18 / 26. RY*( 1) C 1 0.96 1.78 0.037 17. BD ( 1) O 17 - H 18 / 27. RY*( 2) C 1 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /134. BD*( 1) C 1 - H 2 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /135. BD*( 1) C 1 - H 3 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /136. BD*( 1) C 1 - N 4 0.51 0.93 0.020 18. CR ( 1) C 1 / 52. RY*( 9) N 4 0.54 11.21 0.069 18. CR ( 1) C 1 /137. BD*( 1) C 1 - O 17 0.52 10.51 0.066 18. CR ( 1) C 1 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 19. CR ( 1) N 4 / 56. RY*( 3) C 5 0.85 15.33 0.102 19. CR ( 1) N 4 / 78. RY*( 3) C 9 0.78 15.38 0.098 19. CR ( 1) N 4 /100. RY*( 3) C 13 0.89 15.31 0.104 20. CR ( 1) C 5 / 51. RY*( 8) N 4 0.78 11.24 0.084 20. CR ( 1) C 5 / 64. RY*( 1) H 6 0.52 10.76 0.067 20. CR ( 1) C 5 / 68. RY*( 1) H 7 0.52 10.76 0.067 20. CR ( 1) C 5 / 72. RY*( 1) H 8 0.61 10.80 0.073 21. CR ( 1) C 9 / 86. RY*( 1) H 10 0.52 10.76 0.067 21. CR ( 1) C 9 / 90. RY*( 1) H 11 0.54 10.76 0.068 21. CR ( 1) C 9 / 94. RY*( 1) H 12 0.53 10.77 0.068 22. CR ( 1) C 13 /108. RY*( 1) H 14 0.51 10.76 0.066 22. CR ( 1) C 13 /112. RY*( 1) H 15 0.57 10.79 0.070 22. CR ( 1) C 13 /116. RY*( 1) H 16 0.54 10.76 0.068 23. CR ( 1) O 17 / 26. RY*( 1) C 1 0.89 20.04 0.120 23. CR ( 1) O 17 / 27. RY*( 2) C 1 0.59 20.18 0.097 23. CR ( 1) O 17 / 28. RY*( 3) C 1 0.91 19.94 0.121 24. LP ( 1) O 17 / 26. RY*( 1) C 1 0.89 1.64 0.034 24. LP ( 1) O 17 / 27. RY*( 2) C 1 0.66 1.78 0.031 24. LP ( 1) O 17 / 28. RY*( 3) C 1 0.71 1.54 0.030 24. LP ( 1) O 17 / 29. RY*( 4) C 1 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /134. BD*( 1) C 1 - H 2 3.97 1.02 0.057 24. LP ( 1) O 17 /135. BD*( 1) C 1 - H 3 1.21 1.04 0.032 25. LP ( 2) O 17 / 26. RY*( 1) C 1 0.69 1.37 0.028 25. LP ( 2) O 17 / 27. RY*( 2) C 1 0.70 1.51 0.030 25. LP ( 2) O 17 / 31. RY*( 6) C 1 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.03 2.32 0.045 25. LP ( 2) O 17 /134. BD*( 1) C 1 - H 2 0.83 0.75 0.023 25. LP ( 2) O 17 /135. BD*( 1) C 1 - H 3 2.97 0.77 0.043 25. LP ( 2) O 17 /136. BD*( 1) C 1 - N 4 18.96 0.51 0.088 25. LP ( 2) O 17 /139. BD*( 1) N 4 - C 9 0.58 0.56 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99024 -0.73185 138(v),120(v) 2. BD ( 1) C 1 - H 3 1.98441 -0.71934 140(v),150(v),120(v) 3. BD ( 1) C 1 - N 4 1.98195 -0.87679 77(v),149(v),54(v),142(v) 145(v),98(v),138(g),140(g) 121(v) 4. BD ( 1) C 1 - O 17 1.99697 -1.06960 139(v) 5. BD ( 1) N 4 - C 5 1.98442 -0.89990 147(v),144(v),99(v),76(v) 26(v),134(v),140(g),139(g) 6. BD ( 1) N 4 - C 9 1.98455 -0.90895 137(v),148(v),143(v),55(v) 99(v),140(g),138(g) 7. BD ( 1) N 4 - C 13 1.98524 -0.90700 28(v),146(v),76(v),141(v) 55(v),138(g),139(g),135(v) 8. BD ( 1) C 5 - H 6 1.99083 -0.70257 140(v) 9. BD ( 1) C 5 - H 7 1.99048 -0.70346 136(v) 10. BD ( 1) C 5 - H 8 1.99057 -0.69941 139(v) 11. BD ( 1) C 9 - H 10 1.99084 -0.71067 138(v) 12. BD ( 1) C 9 - H 11 1.99029 -0.70908 136(v) 13. BD ( 1) C 9 - H 12 1.99060 -0.71000 140(v) 14. BD ( 1) C 13 - H 14 1.99112 -0.71044 138(v) 15. BD ( 1) C 13 - H 15 1.99098 -0.70877 139(v) 16. BD ( 1) C 13 - H 16 1.99045 -0.70833 136(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90665 135(v),26(v),27(v),134(v) 136(v) 18. CR ( 1) C 1 1.99939 -10.36049 52(v),150(v),137(g) 19. CR ( 1) N 4 1.99949 -14.46991 100(v),56(v),78(v) 20. CR ( 1) C 5 1.99946 -10.28092 51(v),72(v),68(v),64(v) 21. CR ( 1) C 9 1.99946 -10.28937 90(v),94(v),86(v) 22. CR ( 1) C 13 1.99946 -10.28732 112(v),116(v),108(v) 23. CR ( 1) O 17 1.99981 -19.16071 28(v),26(v),27(v) 24. LP ( 1) O 17 1.97912 -0.76073 134(v),135(v),26(v),29(v) 28(v),27(v),132(v) 25. LP ( 2) O 17 1.90252 -0.48927 136(v),135(v),131(v),130(v) 31(v),134(v),27(v),26(v) 139(r) 26. RY*( 1) C 1 0.00541 0.87616 27. RY*( 2) C 1 0.00513 1.01673 28. RY*( 3) C 1 0.00280 0.78216 29. RY*( 4) C 1 0.00163 1.69173 30. RY*( 5) C 1 0.00103 1.61624 31. RY*( 6) C 1 0.00064 1.34872 32. RY*( 7) C 1 0.00011 2.45002 33. RY*( 8) C 1 0.00002 1.94782 34. RY*( 9) C 1 0.00001 1.92198 35. RY*( 10) C 1 0.00000 3.38868 36. RY*( 1) H 2 0.00100 0.47104 37. RY*( 2) H 2 0.00008 2.13100 38. RY*( 3) H 2 0.00004 2.26087 39. RY*( 4) H 2 0.00001 2.76408 40. RY*( 1) H 3 0.00124 0.49074 41. RY*( 2) H 3 0.00006 2.17437 42. RY*( 3) H 3 0.00002 2.68564 43. RY*( 4) H 3 0.00002 2.32664 44. RY*( 1) N 4 0.00128 1.23596 45. RY*( 2) N 4 0.00087 1.22363 46. RY*( 3) N 4 0.00068 1.71541 47. RY*( 4) N 4 0.00065 1.77924 48. RY*( 5) N 4 0.00058 2.04178 49. RY*( 6) N 4 0.00055 2.11001 50. RY*( 7) N 4 0.00042 1.94884 51. RY*( 8) N 4 0.00029 0.96177 52. RY*( 9) N 4 0.00020 0.84716 53. RY*( 10) N 4 0.00001 3.81426 54. RY*( 1) C 5 0.00335 0.66766 55. RY*( 2) C 5 0.00310 0.68270 56. RY*( 3) C 5 0.00162 0.86315 57. RY*( 4) C 5 0.00031 0.96039 58. RY*( 5) C 5 0.00004 2.12483 59. RY*( 6) C 5 0.00002 1.97792 60. RY*( 7) C 5 0.00001 1.86772 61. RY*( 8) C 5 0.00001 2.21454 62. RY*( 9) C 5 0.00001 2.12704 63. RY*( 10) C 5 0.00000 3.79736 64. RY*( 1) H 6 0.00051 0.48206 65. RY*( 2) H 6 0.00006 2.17726 66. RY*( 3) H 6 0.00005 2.17010 67. RY*( 4) H 6 0.00000 2.78151 68. RY*( 1) H 7 0.00050 0.47667 69. RY*( 2) H 7 0.00005 2.17854 70. RY*( 3) H 7 0.00005 2.15858 71. RY*( 4) H 7 0.00000 2.78925 72. RY*( 1) H 8 0.00105 0.52373 73. RY*( 2) H 8 0.00007 2.19413 74. RY*( 3) H 8 0.00005 2.18582 75. RY*( 4) H 8 0.00001 2.75632 76. RY*( 1) C 9 0.00303 0.69890 77. RY*( 2) C 9 0.00297 0.69440 78. RY*( 3) C 9 0.00116 0.91437 79. RY*( 4) C 9 0.00027 0.85747 80. RY*( 5) C 9 0.00002 1.89330 81. RY*( 6) C 9 0.00002 1.86866 82. RY*( 7) C 9 0.00001 2.16311 83. RY*( 8) C 9 0.00002 2.12185 84. RY*( 9) C 9 0.00001 2.13471 85. RY*( 10) C 9 0.00000 3.86119 86. RY*( 1) H 10 0.00058 0.47414 87. RY*( 2) H 10 0.00005 2.16859 88. RY*( 3) H 10 0.00006 2.16835 89. RY*( 4) H 10 0.00000 2.76849 90. RY*( 1) H 11 0.00055 0.46952 91. RY*( 2) H 11 0.00005 2.17057 92. RY*( 3) H 11 0.00006 2.17372 93. RY*( 4) H 11 0.00000 2.77378 94. RY*( 1) H 12 0.00058 0.47824 95. RY*( 2) H 12 0.00006 2.17191 96. RY*( 3) H 12 0.00005 2.16515 97. RY*( 4) H 12 0.00000 2.76831 98. RY*( 1) C 13 0.00365 0.63244 99. RY*( 2) C 13 0.00305 0.69561 100. RY*( 3) C 13 0.00152 0.84232 101. RY*( 4) C 13 0.00035 0.93812 102. RY*( 5) C 13 0.00005 2.03118 103. RY*( 6) C 13 0.00002 1.91509 104. RY*( 7) C 13 0.00001 1.99475 105. RY*( 8) C 13 0.00001 3.96939 106. RY*( 9) C 13 0.00001 2.08355 107. RY*( 10) C 13 0.00001 2.10480 108. RY*( 1) H 14 0.00053 0.47121 109. RY*( 2) H 14 0.00005 2.16482 110. RY*( 3) H 14 0.00005 2.15356 111. RY*( 4) H 14 0.00001 2.77998 112. RY*( 1) H 15 0.00141 0.50191 113. RY*( 2) H 15 0.00006 2.17401 114. RY*( 3) H 15 0.00006 2.17100 115. RY*( 4) H 15 0.00000 2.75921 116. RY*( 1) H 16 0.00050 0.47118 117. RY*( 2) H 16 0.00005 2.17536 118. RY*( 3) H 16 0.00005 2.16608 119. RY*( 4) H 16 0.00000 2.77515 120. RY*( 1) O 17 0.00185 1.01112 121. RY*( 2) O 17 0.00125 0.92547 122. RY*( 3) O 17 0.00015 1.39479 123. RY*( 4) O 17 0.00006 1.01345 124. RY*( 5) O 17 0.00000 3.53981 125. RY*( 6) O 17 0.00000 1.90239 126. RY*( 7) O 17 0.00000 1.94647 127. RY*( 8) O 17 0.00000 2.18302 128. RY*( 9) O 17 0.00001 2.25055 129. RY*( 10) O 17 0.00001 1.91140 130. RY*( 1) H 18 0.00123 1.27868 131. RY*( 2) H 18 0.00081 1.83453 132. RY*( 3) H 18 0.00064 1.84315 133. RY*( 4) H 18 0.00001 2.71619 134. BD*( 1) C 1 - H 2 0.01894 0.26425 135. BD*( 1) C 1 - H 3 0.02207 0.27803 136. BD*( 1) C 1 - N 4 0.08999 0.01916 137. BD*( 1) C 1 - O 17 0.00724 0.14642 138. BD*( 1) N 4 - C 5 0.01841 0.07062 139. BD*( 1) N 4 - C 9 0.01703 0.07163 140. BD*( 1) N 4 - C 13 0.01906 0.07149 141. BD*( 1) C 5 - H 6 0.00475 0.28338 142. BD*( 1) C 5 - H 7 0.00457 0.28448 143. BD*( 1) C 5 - H 8 0.00646 0.29789 144. BD*( 1) C 9 - H 10 0.00514 0.27583 145. BD*( 1) C 9 - H 11 0.00457 0.28030 146. BD*( 1) C 9 - H 12 0.00520 0.27739 147. BD*( 1) C 13 - H 14 0.00504 0.27346 148. BD*( 1) C 13 - H 15 0.00663 0.28330 149. BD*( 1) C 13 - H 16 0.00477 0.28049 150. BD*( 1) O 17 - H 18 0.00587 0.28902 ------------------------------- Total Lewis 49.69152 ( 99.3830%) Valence non-Lewis 0.24574 ( 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-272|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|KL11 11|17-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine scf=conver=9 nosymm||NMe3CH2OH ENERGY||1,1|C,0 ,-0.35368245,1.45231184,-1.24736114|H,0,-0.78294696,0.95245665,-2.1208 8623|H,0,-0.79058097,2.44667181,-1.12618053|N,0,-0.84009494,0.64660205 ,-0.01231729|C,0,-0.35638023,1.33808938,1.23894088|H,0,-0.81476092,2.3 2610262,1.29366064|H,0,-0.6493104,0.74223351,2.10343573|H,0,0.72693391 ,1.4318079,1.18439749|C,0,-2.34321198,0.6061573,-0.03334247|H,0,-2.676 78955,0.08498966,-0.93164184|H,0,-2.69408694,0.07590928,0.85222439|H,0 ,-2.72831577,1.62658196,-0.02742655|C,0,-0.28380034,-0.75016181,-0.064 24886|H,0,-0.63237829,-1.23901981,-0.97546252|H,0,0.80361366,-0.693116 63,-0.05217942|H,0,-0.63555424,-1.30277828,0.80700781|O,0,1.01697086,1 .54260757,-1.25477784|H,0,1.40722251,0.94126778,-1.90340727||Version=E M64W-G09RevD.01|HF=-289.3947063|RMSD=7.987e-010|Dipole=-0.5729602,-0.6 02518,-0.1220343|Quadrupole=1.1473555,-2.252096,1.1047404,-3.3857963,- 1.2274643,0.0533141|PG=C01 [X(C4H12N1O1)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 17 16:30:40 2014.