Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 18-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2412\Desktop\3rdyearlab\projectpart2\LY_NCH33CH2OH_p op_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ult rafine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------------------- N(CH3)3(CH2OH)+ population -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.90507 -0.56619 -0.61097 H 0.82895 -1.64765 -0.47315 H 0.87352 -0.31558 -1.67557 C -1.57092 -0.57037 -0.74221 H -1.53625 -1.65819 -0.67111 H -2.49274 -0.20193 -0.29167 H -1.52196 -0.26145 -1.78719 C -0.40109 1.50917 -0.11862 H -1.32367 1.89745 0.313 H 0.45637 1.90333 0.42475 H -0.34516 1.7818 -1.17378 C -0.46518 -0.38094 1.45855 H 0.43711 -0.02376 1.95215 H -1.35252 0.07048 1.90248 H -0.52422 -1.46764 1.52839 N -0.40009 0.00967 0.00219 O 2.00465 -0.08677 0.05832 H 2.45676 0.59958 -0.45075 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905067 -0.566192 -0.610972 2 1 0 0.828948 -1.647648 -0.473150 3 1 0 0.873520 -0.315584 -1.675574 4 6 0 -1.570923 -0.570374 -0.742207 5 1 0 -1.536251 -1.658191 -0.671111 6 1 0 -2.492743 -0.201925 -0.291665 7 1 0 -1.521958 -0.261454 -1.787189 8 6 0 -0.401093 1.509168 -0.118622 9 1 0 -1.323670 1.897452 0.312998 10 1 0 0.456368 1.903333 0.424746 11 1 0 -0.345160 1.781799 -1.173776 12 6 0 -0.465181 -0.380936 1.458554 13 1 0 0.437110 -0.023763 1.952147 14 1 0 -1.352516 0.070478 1.902484 15 1 0 -0.524216 -1.467635 1.528390 16 7 0 -0.400092 0.009673 0.002195 17 8 0 2.004654 -0.086769 0.058320 18 1 0 2.456757 0.599585 -0.450746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092857 0.000000 3 H 1.094156 1.795050 0.000000 4 C 2.479470 2.644295 2.628954 0.000000 5 H 2.675091 2.373492 2.935735 1.090689 0.000000 6 H 3.432166 3.627214 3.641407 1.090180 1.783133 7 H 2.714185 3.029025 2.398688 1.090787 1.787934 8 C 2.501116 3.406491 2.716332 2.466142 3.409690 9 H 3.448265 4.221318 3.698593 2.695321 3.695437 10 H 2.715253 3.681644 3.083659 3.404543 4.225622 11 H 2.718985 3.691952 2.477095 2.687278 3.674901 12 C 2.488943 2.647794 3.408688 2.470203 2.704449 13 H 2.661351 2.944929 3.665511 3.404486 3.667014 14 H 3.437949 3.654365 4.231641 2.729979 3.105712 15 H 2.726228 2.422730 3.680526 2.656367 2.428648 16 N 1.552751 2.117359 2.131382 1.503806 2.127432 17 O 1.373640 2.025114 2.082836 3.695872 3.942010 18 H 1.947421 2.774945 2.200994 4.204279 4.592409 6 7 8 9 10 6 H 0.000000 7 H 1.783972 0.000000 8 C 2.707911 2.678723 0.000000 9 H 2.477848 3.018439 1.090050 0.000000 10 H 3.693591 3.673245 1.088969 1.783552 0.000000 11 H 3.053750 2.436392 1.091240 1.783635 1.792342 12 C 2.684459 3.415538 2.462536 2.690791 2.671310 13 H 3.694655 4.228129 2.709344 3.078672 2.459070 14 H 2.487693 3.708447 2.657048 2.421803 2.969029 15 H 2.964747 3.666528 3.404286 3.666076 3.680082 16 N 2.123750 2.129316 1.504354 2.124453 2.120854 17 O 4.512463 3.984144 2.892394 3.883263 2.547933 18 H 5.016500 4.284581 3.017441 4.069323 2.543187 11 12 13 14 15 11 H 0.000000 12 C 3.408957 0.000000 13 H 3.693696 1.088731 0.000000 14 H 3.661524 1.090052 1.792794 0.000000 15 H 4.229962 1.090540 1.785633 1.786567 0.000000 16 N 2.127523 1.509237 2.122343 2.126478 2.127703 17 O 3.245186 2.854343 2.459216 3.833570 3.234668 18 H 3.125883 3.625543 3.200223 4.508681 4.132381 16 17 18 16 N 0.000000 17 O 2.407334 0.000000 18 H 2.952073 0.966761 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 0.905067 -0.566192 -0.610972 2 1 0 0.828948 -1.647648 -0.473150 3 1 0 0.873520 -0.315584 -1.675574 4 6 0 -1.570923 -0.570374 -0.742207 5 1 0 -1.536251 -1.658191 -0.671111 6 1 0 -2.492743 -0.201925 -0.291665 7 1 0 -1.521958 -0.261454 -1.787189 8 6 0 -0.401093 1.509168 -0.118622 9 1 0 -1.323670 1.897452 0.312998 10 1 0 0.456368 1.903333 0.424746 11 1 0 -0.345160 1.781799 -1.173776 12 6 0 -0.465181 -0.380936 1.458554 13 1 0 0.437110 -0.023763 1.952147 14 1 0 -1.352516 0.070478 1.902484 15 1 0 -0.524216 -1.467635 1.528390 16 7 0 -0.400092 0.009673 0.002195 17 8 0 2.004654 -0.086769 0.058320 18 1 0 2.456757 0.599585 -0.450746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528465 2.6803022 2.6737171 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 284.9050710512 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707235 A.U. after 13 cycles NFock= 13 Conv=0.96D-09 -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 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -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 -0.01878 -0.01197 Alpha virt. eigenvalues -- 0.00022 0.00604 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 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 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19256 1.26021 1.26824 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43198 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 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 -- 2.68467 2.70200 2.73456 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03966 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 -- 3.98781 4.31199 4.33469 4.34012 4.34738 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 1 1 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 2 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 3 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00004 4 2PY 0.00006 0.00009 0.00065 0.00002 -0.00014 5 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 6 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 7 3PX -0.00092 0.00007 0.00156 -0.00163 -0.00001 8 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 9 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00001 10 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 11 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 12 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 13 4XY 0.00002 -0.00010 0.00019 -0.00001 -0.00007 14 4XZ 0.00006 -0.00010 0.00020 -0.00002 0.00002 15 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 16 2 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 17 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 18 3PX -0.00004 0.00004 -0.00008 0.00009 0.00000 19 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 20 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 21 3 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 22 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 23 3PX 0.00001 0.00004 -0.00007 0.00008 -0.00001 24 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 25 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 26 4 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 27 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 28 2PX 0.00000 0.00022 -0.00011 0.00071 0.00000 29 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 30 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 31 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 32 3PX -0.00036 -0.00002 0.00102 -0.00111 0.00019 33 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 34 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00003 35 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 36 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 37 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 38 4XY 0.00000 0.00009 -0.00002 -0.00005 0.00008 39 4XZ -0.00002 0.00011 -0.00002 -0.00007 0.00002 40 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 41 5 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 42 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 43 3PX 0.00001 -0.00004 -0.00006 0.00006 -0.00001 44 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 45 3PZ -0.00001 -0.00002 0.00003 0.00004 0.00000 46 6 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 47 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 48 3PX 0.00000 -0.00005 0.00002 -0.00010 -0.00002 49 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 50 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 51 7 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 52 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 53 3PX 0.00001 -0.00004 -0.00007 0.00007 0.00000 54 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 55 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 56 8 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 57 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 58 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 59 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 60 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 61 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 62 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 63 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 64 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00012 65 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 66 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 67 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00881 68 4XY -0.00002 0.00001 -0.00008 0.00009 0.00000 69 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 70 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 71 9 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 72 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 73 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 74 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 75 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 76 10 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 77 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 78 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 79 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 80 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 81 11 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 82 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 83 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 84 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 85 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 86 12 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 87 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 88 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 89 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 90 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 91 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 92 3PX 0.00015 -0.00006 0.00121 -0.00104 0.00005 93 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 94 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00021 95 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 96 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 97 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 98 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 99 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 100 4YZ 0.00000 -0.00007 0.00000 0.00002 -0.00010 101 13 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 102 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 103 3PX 0.00002 0.00001 -0.00005 -0.00002 0.00002 104 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 105 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 106 14 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 107 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 108 3PX -0.00002 -0.00001 0.00003 0.00006 -0.00002 109 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 110 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 111 15 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 112 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 113 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 114 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 115 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 116 16 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 117 2S 0.00002 0.03469 0.00007 0.00023 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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 121 122 123 124 125 121 3S 0.73092 122 3PX 0.00000 0.19753 123 3PY 0.00000 0.00000 0.18859 124 3PZ 0.00000 0.00000 0.00000 0.20168 125 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 126 4YY -0.00669 0.00000 0.00000 0.00000 -0.00010 127 4ZZ -0.00643 0.00000 0.00000 0.00000 -0.00007 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S 0.00010 -0.00018 -0.00001 -0.00002 0.00000 133 2PX -0.00338 -0.00587 -0.00007 0.00011 0.00004 134 2PY -0.00013 -0.00020 0.00010 0.00001 0.00000 135 2PZ 0.00006 0.00004 0.00000 0.00022 0.00000 136 3S -0.00032 -0.00350 -0.00017 -0.00012 0.00000 137 3PX -0.01948 -0.02385 -0.00026 0.00042 0.00079 138 3PY -0.00081 -0.00089 0.00111 0.00002 0.00002 139 3PZ 0.00033 0.00020 0.00002 0.00163 0.00000 140 4XX -0.00010 0.00034 0.00000 0.00000 0.00001 141 4YY -0.00005 -0.00007 0.00000 0.00000 0.00000 142 4ZZ 0.00016 0.00012 0.00001 0.00000 0.00000 143 4XY -0.00001 -0.00002 0.00003 0.00000 0.00000 144 4XZ -0.00001 -0.00001 0.00000 -0.00006 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00006 0.00008 -0.00008 -0.00002 0.00000 147 2S 0.00023 0.00050 -0.00030 -0.00013 -0.00002 148 3PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 149 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00157 127 4ZZ -0.00016 0.00148 128 4XY 0.00000 0.00000 0.00106 129 4XZ 0.00000 0.00000 0.00000 0.00116 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 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 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00001 0.00001 0.00000 0.00000 0.00000 137 3PX -0.00002 -0.00003 -0.00001 0.00001 0.00000 138 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00002 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 0.00001 0.00000 -0.00001 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 0.49913 133 2PX 0.00000 0.00000 0.62610 134 2PY 0.00000 0.00000 0.00000 0.69501 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70717 136 3S -0.03921 0.42871 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.18638 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21790 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22758 140 4XX -0.00053 -0.00038 0.00000 0.00000 0.00000 141 4YY -0.00044 -0.00381 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00629 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 0.01818 0.04575 0.02691 147 2S 0.00037 -0.00623 0.00451 0.01265 0.00732 148 3PX -0.00010 0.00122 0.00027 0.00318 0.00113 149 3PY -0.00028 0.00370 0.00288 -0.00035 0.00324 150 3PZ -0.00018 0.00233 0.00087 0.00303 -0.00005 136 137 138 139 140 136 3S 0.71555 137 3PX 0.00000 0.23316 138 3PY 0.00000 0.00000 0.28077 139 3PZ 0.00000 0.00000 0.00000 0.29367 140 4XX -0.00093 0.00000 0.00000 0.00000 0.00092 141 4YY -0.00540 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.01750 0.00000 0.00000 0.00000 -0.00011 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 0.01395 0.04775 0.03430 -0.00158 147 2S -0.03457 0.00549 0.02244 0.01554 -0.00121 148 3PX 0.00048 0.00159 0.00153 0.00046 -0.00001 149 3PY 0.00240 0.00129 0.00034 0.00154 -0.00013 150 3PZ 0.00239 0.00013 0.00127 0.00118 -0.00004 141 142 143 144 145 141 4YY 0.00065 142 4ZZ 0.00000 0.00308 143 4XY 0.00000 0.00000 0.00067 144 4XZ 0.00000 0.00000 0.00000 0.00133 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 146 18 H 1S 0.00145 0.00221 0.00013 0.00038 0.00302 147 2S 0.00148 0.00206 0.00000 0.00005 0.00030 148 3PX 0.00002 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 150 3PZ 0.00006 0.00004 0.00000 -0.00001 -0.00002 146 147 148 149 150 146 18 H 1S 0.20486 147 2S 0.05972 0.04942 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00136 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00099 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70328 3 2PX 0.56217 4 2PY 0.73510 5 2PZ 0.71034 6 3S 0.48661 7 3PX 0.09297 8 3PY 0.28114 9 3PZ 0.21856 10 4XX 0.00598 11 4YY -0.00311 12 4ZZ -0.00249 13 4XY 0.01438 14 4XZ 0.01649 15 4YZ 0.00625 16 2 H 1S 0.53482 17 2S 0.27940 18 3PX 0.00105 19 3PY 0.00820 20 3PZ 0.00182 21 3 H 1S 0.53552 22 2S 0.29272 23 3PX 0.00128 24 3PY 0.00209 25 3PZ 0.00806 26 4 C 1S 1.99207 27 2S 0.69367 28 2PX 0.64387 29 2PY 0.73560 30 2PZ 0.71564 31 3S 0.60571 32 3PX 0.20786 33 3PY 0.31519 34 3PZ 0.29032 35 4XX -0.00576 36 4YY -0.00675 37 4ZZ -0.00742 38 4XY 0.00633 39 4XZ 0.00900 40 4YZ 0.00425 41 5 H 1S 0.52562 42 2S 0.28174 43 3PX 0.00177 44 3PY 0.00810 45 3PZ 0.00205 46 6 H 1S 0.52452 47 2S 0.27957 48 3PX 0.00647 49 3PY 0.00264 50 3PZ 0.00280 51 7 H 1S 0.52618 52 2S 0.28457 53 3PX 0.00175 54 3PY 0.00247 55 3PZ 0.00767 56 8 C 1S 1.99207 57 2S 0.69352 58 2PX 0.76700 59 2PY 0.56685 60 2PZ 0.76082 61 3S 0.60595 62 3PX 0.36039 63 3PY 0.11927 64 3PZ 0.34302 65 4XX -0.00845 66 4YY -0.00104 67 4ZZ -0.00780 68 4XY 0.00619 69 4XZ 0.00561 70 4YZ 0.00516 71 9 H 1S 0.52475 72 2S 0.27898 73 3PX 0.00624 74 3PY 0.00250 75 3PZ 0.00313 76 10 H 1S 0.52467 77 2S 0.28119 78 3PX 0.00588 79 3PY 0.00248 80 3PZ 0.00368 81 11 H 1S 0.52686 82 2S 0.29060 83 3PX 0.00232 84 3PY 0.00205 85 3PZ 0.00746 86 12 C 1S 1.99208 87 2S 0.69437 88 2PX 0.77103 89 2PY 0.74966 90 2PZ 0.57221 91 3S 0.60792 92 3PX 0.35289 93 3PY 0.33197 94 3PZ 0.13133 95 4XX -0.00828 96 4YY -0.00689 97 4ZZ -0.00266 98 4XY 0.00425 99 4XZ 0.00745 100 4YZ 0.00546 101 13 H 1S 0.52186 102 2S 0.26507 103 3PX 0.00658 104 3PY 0.00267 105 3PZ 0.00296 106 14 H 1S 0.52614 107 2S 0.28513 108 3PX 0.00597 109 3PY 0.00305 110 3PZ 0.00285 111 15 H 1S 0.52651 112 2S 0.28606 113 3PX 0.00235 114 3PY 0.00799 115 3PZ 0.00154 116 16 N 1S 1.99181 117 2S 0.78156 118 2PX 0.82651 119 2PY 0.81907 120 2PZ 0.82318 121 3S 0.89037 122 3PX 0.41249 123 3PY 0.41519 124 3PZ 0.42259 125 4XX -0.00364 126 4YY -0.00226 127 4ZZ -0.00287 128 4XY 0.00954 129 4XZ 0.01029 130 4YZ 0.00914 131 17 O 1S 1.99240 132 2S 0.89614 133 2PX 0.92165 134 2PY 0.99818 135 2PZ 1.01383 136 3S 0.97697 137 3PX 0.50597 138 3PY 0.57493 139 3PZ 0.60563 140 4XX 0.00322 141 4YY -0.00688 142 4ZZ -0.00988 143 4XY 0.00272 144 4XZ 0.00747 145 4YZ 0.00592 146 18 H 1S 0.48413 147 2S 0.12164 148 3PX 0.01145 149 3PY 0.01635 150 3PZ 0.01202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.733963 0.402651 0.386352 -0.035587 -0.002557 0.002799 2 H 0.402651 0.530542 -0.033450 -0.000503 0.004628 -0.000247 3 H 0.386352 -0.033450 0.556291 0.000324 -0.000733 -0.000068 4 C -0.035587 -0.000503 0.000324 4.920458 0.389734 0.391297 5 H -0.002557 0.004628 -0.000733 0.389734 0.501420 -0.023139 6 H 0.002799 -0.000247 -0.000068 0.391297 -0.023139 0.496934 7 H -0.003344 -0.000398 0.003942 0.389136 -0.023641 -0.023206 8 C -0.033159 0.004593 -0.005391 -0.042114 0.004072 -0.003453 9 H 0.003679 -0.000144 -0.000040 -0.002642 0.000011 0.002948 10 H -0.003738 0.000225 0.000187 0.004100 -0.000187 -0.000054 11 H -0.002092 -0.000034 0.003612 -0.003162 0.000004 -0.000342 12 C -0.039805 -0.004801 0.004341 -0.043569 -0.003422 -0.002435 13 H -0.005796 -0.000241 0.000336 0.003707 0.000017 0.000007 14 H 0.003543 -0.000042 -0.000158 -0.003290 -0.000320 0.003097 15 H -0.002217 0.003717 -0.000023 -0.002715 0.003256 -0.000520 16 N 0.165877 -0.048968 -0.039510 0.232368 -0.029920 -0.027542 17 O 0.274765 -0.037692 -0.025108 0.002112 0.000045 -0.000081 18 H -0.025487 0.005453 -0.011227 -0.000083 0.000004 0.000003 7 8 9 10 11 12 1 C -0.003344 -0.033159 0.003679 -0.003738 -0.002092 -0.039805 2 H -0.000398 0.004593 -0.000144 0.000225 -0.000034 -0.004801 3 H 0.003942 -0.005391 -0.000040 0.000187 0.003612 0.004341 4 C 0.389136 -0.042114 -0.002642 0.004100 -0.003162 -0.043569 5 H -0.023641 0.004072 0.000011 -0.000187 0.000004 -0.003422 6 H -0.023206 -0.003453 0.002948 -0.000054 -0.000342 -0.002435 7 H 0.506253 -0.003090 -0.000388 0.000036 0.003267 0.003940 8 C -0.003090 4.942799 0.392159 0.386633 0.387539 -0.046607 9 H -0.000388 0.392159 0.493680 -0.021882 -0.023187 -0.003365 10 H 0.000036 0.386633 -0.021882 0.498282 -0.023882 -0.002799 11 H 0.003267 0.387539 -0.023187 -0.023882 0.514766 0.003936 12 C 0.003940 -0.046607 -0.003365 -0.002799 0.003936 4.938281 13 H -0.000182 -0.003006 -0.000307 0.003211 0.000014 0.389122 14 H -0.000009 -0.003240 0.003395 -0.000539 0.000049 0.391115 15 H 0.000042 0.003874 0.000018 0.000042 -0.000202 0.389072 16 N -0.029723 0.225055 -0.028515 -0.032505 -0.030478 0.234241 17 O 0.000026 -0.000087 0.000204 0.010585 -0.000482 -0.004475 18 H -0.000013 0.001972 -0.000018 0.000198 -0.000044 0.000025 13 14 15 16 17 18 1 C -0.005796 0.003543 -0.002217 0.165877 0.274765 -0.025487 2 H -0.000241 -0.000042 0.003717 -0.048968 -0.037692 0.005453 3 H 0.000336 -0.000158 -0.000023 -0.039510 -0.025108 -0.011227 4 C 0.003707 -0.003290 -0.002715 0.232368 0.002112 -0.000083 5 H 0.000017 -0.000320 0.003256 -0.029920 0.000045 0.000004 6 H 0.000007 0.003097 -0.000520 -0.027542 -0.000081 0.000003 7 H -0.000182 -0.000009 0.000042 -0.029723 0.000026 -0.000013 8 C -0.003006 -0.003240 0.003874 0.225055 -0.000087 0.001972 9 H -0.000307 0.003395 0.000018 -0.028515 0.000204 -0.000018 10 H 0.003211 -0.000539 0.000042 -0.032505 0.010585 0.000198 11 H 0.000014 0.000049 -0.000202 -0.030478 -0.000482 -0.000044 12 C 0.389122 0.391115 0.389072 0.234241 -0.004475 0.000025 13 H 0.474007 -0.022300 -0.021559 -0.028623 0.011014 -0.000288 14 H -0.022300 0.505070 -0.024009 -0.029292 0.000073 -0.000005 15 H -0.021559 -0.024009 0.506170 -0.030275 -0.000240 0.000003 16 N -0.028623 -0.029292 -0.030275 6.962884 -0.062571 0.000484 17 O 0.011014 0.000073 -0.000240 -0.062571 8.022590 0.297590 18 H -0.000288 -0.000005 0.000003 0.000484 0.297590 0.377020 Mulliken charges: 1 1 C 0.180153 2 H 0.174712 3 H 0.160323 4 C -0.199573 5 H 0.180729 6 H 0.184003 7 H 0.177351 8 C -0.208549 9 H 0.184393 10 H 0.182087 11 H 0.170719 12 C -0.202794 13 H 0.200866 14 H 0.176863 15 H 0.175562 16 N -0.402986 17 O -0.488271 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515188 4 C 0.342510 8 C 0.328650 12 C 0.350497 16 N -0.402986 17 O -0.133858 Electronic spatial extent (au): = 608.4847 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7882 Z= -1.3317 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0471 ZZ= -30.4793 XY= 2.8301 XZ= -3.0417 YZ= -0.3209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3990 ZZ= -0.8312 XY= 2.8301 XZ= -3.0417 YZ= -0.3209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8215 YYY= 1.2220 ZZZ= 0.5295 XYY= 1.6883 XXY= 7.7575 XXZ= -7.8354 XZZ= 0.7805 YZZ= -0.3531 YYZ= -0.6175 XYZ= -1.4767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2908 YYYY= -175.1762 ZZZZ= -176.0200 XXXY= 22.9187 XXXZ= -16.2087 YYYX= 1.3382 YYYZ= -0.9399 ZZZX= -1.9337 ZZZY= -3.3411 XXYY= -82.0812 XXZZ= -82.6880 YYZZ= -62.5999 XXYZ= 1.0197 YYXZ= -1.2743 ZZXY= 1.5989 N-N= 2.849050710512D+02 E-N=-1.231896240699D+03 KE= 2.866401959143D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351289 29.027823 2 O -14.637523 21.960083 3 O -10.470738 15.888911 4 O -10.412723 15.883936 5 O -10.410939 15.883879 6 O -10.404206 15.883933 7 O -1.244047 2.354067 8 O -1.175407 1.984409 9 O -0.924913 1.422272 10 O -0.919501 1.421133 11 O -0.903889 1.626824 12 O -0.803288 1.580109 13 O -0.734590 1.536230 14 O -0.708027 1.244299 15 O -0.697221 1.266489 16 O -0.669459 1.337235 17 O -0.635627 1.333481 18 O -0.603443 1.141992 19 O -0.594830 1.252819 20 O -0.583686 1.358609 21 O -0.577590 1.185331 22 O -0.574778 1.227093 23 O -0.572419 1.230928 24 O -0.529294 2.014030 25 O -0.487626 2.274183 26 V -0.124593 1.110273 27 V -0.097229 1.335604 28 V -0.068003 1.404377 29 V -0.064431 1.357413 30 V -0.061560 1.746711 31 V -0.050456 1.449770 32 V -0.028782 1.349996 33 V -0.025050 1.388395 34 V -0.018783 1.511902 35 V -0.011966 1.090979 36 V 0.000221 1.312369 37 V 0.006036 1.112080 38 V 0.010634 1.308705 39 V 0.023067 1.305813 40 V 0.037361 1.154834 41 V 0.046709 1.134437 42 V 0.074872 1.979454 43 V 0.290495 1.712182 44 V 0.296775 1.832672 45 V 0.300733 1.836797 46 V 0.313373 1.716628 47 V 0.332292 2.453579 48 V 0.372713 2.480468 49 V 0.421982 1.880029 50 V 0.430421 1.804077 51 V 0.464837 1.872740 52 V 0.537984 2.608838 53 V 0.547904 2.596682 54 V 0.562621 2.770554 55 V 0.584421 2.220557 56 V 0.596194 2.353857 57 V 0.624007 2.256430 58 V 0.644496 2.400541 59 V 0.664591 2.331015 60 V 0.667802 2.386417 61 V 0.683968 2.185388 62 V 0.694521 2.309069 63 V 0.708250 2.312414 64 V 0.722092 2.207813 65 V 0.731613 2.517850 66 V 0.740122 2.493109 67 V 0.742172 2.439704 68 V 0.756620 2.544468 69 V 0.775136 2.530903 70 V 0.780950 2.531537 71 V 0.833735 2.829750 72 V 0.899191 3.144153 73 V 0.990821 2.654015 74 V 1.038163 2.401606 75 V 1.060797 2.419617 76 V 1.192563 2.555490 77 V 1.260207 2.474402 78 V 1.268237 2.488005 79 V 1.278081 2.570801 80 V 1.306428 2.569953 81 V 1.314733 2.586196 82 V 1.429386 2.723927 83 V 1.431976 2.726778 84 V 1.551791 3.181463 85 V 1.602224 3.023356 86 V 1.607971 3.089518 87 V 1.629633 3.177717 88 V 1.637269 3.129488 89 V 1.649749 3.207892 90 V 1.656233 2.979624 91 V 1.689698 3.239731 92 V 1.699188 3.456819 93 V 1.723302 3.259636 94 V 1.824014 2.908368 95 V 1.825235 3.008772 96 V 1.836833 2.911487 97 V 1.857748 3.312301 98 V 1.863287 3.238971 99 V 1.878748 3.248343 100 V 1.892873 3.427035 101 V 1.908257 3.285254 102 V 1.912880 3.223132 103 V 1.917222 3.301424 104 V 1.931489 3.177050 105 V 1.935015 3.318153 106 V 2.053226 3.507279 107 V 2.111092 3.442088 108 V 2.119322 3.458674 109 V 2.143724 3.477013 110 V 2.204329 3.393140 111 V 2.224208 3.407194 112 V 2.231160 3.433852 113 V 2.271036 3.528759 114 V 2.399139 3.662546 115 V 2.406587 3.749755 116 V 2.417543 3.647203 117 V 2.448440 3.593953 118 V 2.451072 3.622923 119 V 2.461272 3.715229 120 V 2.476861 3.640551 121 V 2.489378 3.754512 122 V 2.505359 3.879175 123 V 2.530025 3.877333 124 V 2.637010 4.286726 125 V 2.669076 3.798153 126 V 2.684674 3.958198 127 V 2.702001 3.959852 128 V 2.734556 4.104664 129 V 2.744386 4.158840 130 V 2.747803 4.175867 131 V 2.768377 4.278145 132 V 2.818475 4.288227 133 V 2.976224 4.922307 134 V 3.039664 4.970680 135 V 3.049537 4.958337 136 V 3.068325 5.016047 137 V 3.210184 5.058764 138 V 3.221873 5.097169 139 V 3.223534 5.207933 140 V 3.238828 5.190732 141 V 3.255861 5.142590 142 V 3.282860 5.637174 143 V 3.311222 5.197461 144 V 3.333491 5.346955 145 V 3.797549 9.892333 146 V 3.987808 10.414432 147 V 4.311987 10.166163 148 V 4.334690 10.116030 149 V 4.340123 10.137265 150 V 4.347375 10.183593 Total kinetic energy from orbitals= 2.866401959143D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)3(CH2OH)+ population 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) 1.01814 -0.45914 3 C 1 S Ryd( 3S) 0.00457 1.04921 4 C 1 S Ryd( 4S) 0.00008 4.14403 5 C 1 px Val( 2p) 0.67557 -0.26021 6 C 1 px Ryd( 3p) 0.00604 0.44329 7 C 1 py Val( 2p) 1.12696 -0.30089 8 C 1 py Ryd( 3p) 0.00345 0.54267 9 C 1 pz Val( 2p) 1.06452 -0.28894 10 C 1 pz Ryd( 3p) 0.00471 0.56291 11 C 1 dxy Ryd( 3d) 0.00161 1.95408 12 C 1 dxz Ryd( 3d) 0.00176 2.00695 13 C 1 dyz Ryd( 3d) 0.00088 1.93993 14 C 1 dx2y2 Ryd( 3d) 0.00228 2.17271 15 C 1 dz2 Ryd( 3d) 0.00159 2.26650 16 H 2 S Val( 1S) 0.74922 -0.09727 17 H 2 S Ryd( 2S) 0.00120 0.46590 18 H 2 px Ryd( 2p) 0.00004 2.15524 19 H 2 py Ryd( 2p) 0.00047 2.81676 20 H 2 pz Ryd( 2p) 0.00006 2.24695 21 H 3 S Val( 1S) 0.76102 -0.11531 22 H 3 S Ryd( 2S) 0.00098 0.45766 23 H 3 px Ryd( 2p) 0.00006 2.15291 24 H 3 py Ryd( 2p) 0.00007 2.23025 25 H 3 pz Ryd( 2p) 0.00045 2.79292 26 C 4 S Cor( 1S) 1.99946 -10.28951 27 C 4 S Val( 2S) 1.11158 -0.47377 28 C 4 S Ryd( 3S) 0.00117 1.11091 29 C 4 S Ryd( 4S) 0.00002 4.13711 30 C 4 px Val( 2p) 0.98838 -0.27739 31 C 4 px Ryd( 3p) 0.00304 0.45117 32 C 4 py Val( 2p) 1.21390 -0.29485 33 C 4 py Ryd( 3p) 0.00308 0.50590 34 C 4 pz Val( 2p) 1.16468 -0.29069 35 C 4 pz Ryd( 3p) 0.00308 0.49406 36 C 4 dxy Ryd( 3d) 0.00062 1.99414 37 C 4 dxz Ryd( 3d) 0.00087 2.06677 38 C 4 dyz Ryd( 3d) 0.00047 1.98527 39 C 4 dx2y2 Ryd( 3d) 0.00095 2.24656 40 C 4 dz2 Ryd( 3d) 0.00083 2.24762 41 H 5 S Val( 1S) 0.73010 -0.09189 42 H 5 S Ryd( 2S) 0.00058 0.47973 43 H 5 px Ryd( 2p) 0.00006 2.12313 44 H 5 py Ryd( 2p) 0.00039 2.83039 45 H 5 pz Ryd( 2p) 0.00005 2.15546 46 H 6 S Val( 1S) 0.72511 -0.08819 47 H 6 S Ryd( 2S) 0.00055 0.47396 48 H 6 px Ryd( 2p) 0.00033 2.62537 49 H 6 py Ryd( 2p) 0.00008 2.23355 50 H 6 pz Ryd( 2p) 0.00009 2.25984 51 H 7 S Val( 1S) 0.73251 -0.09409 52 H 7 S Ryd( 2S) 0.00058 0.47720 53 H 7 px Ryd( 2p) 0.00006 2.12766 54 H 7 py Ryd( 2p) 0.00007 2.20471 55 H 7 pz Ryd( 2p) 0.00038 2.77509 56 C 8 S Cor( 1S) 1.99946 -10.28745 57 C 8 S Val( 2S) 1.11197 -0.47223 58 C 8 S Ryd( 3S) 0.00128 1.10859 59 C 8 S Ryd( 4S) 0.00002 4.13895 60 C 8 px Val( 2p) 1.29135 -0.30018 61 C 8 px Ryd( 3p) 0.00357 0.52141 62 C 8 py Val( 2p) 0.79550 -0.26066 63 C 8 py Ryd( 3p) 0.00344 0.39873 64 C 8 pz Val( 2p) 1.28037 -0.29830 65 C 8 pz Ryd( 3p) 0.00314 0.52805 66 C 8 dxy Ryd( 3d) 0.00045 2.04582 67 C 8 dxz Ryd( 3d) 0.00062 2.15888 68 C 8 dyz Ryd( 3d) 0.00038 1.98060 69 C 8 dx2y2 Ryd( 3d) 0.00129 2.13311 70 C 8 dz2 Ryd( 3d) 0.00100 2.22490 71 H 9 S Val( 1S) 0.72688 -0.08818 72 H 9 S Ryd( 2S) 0.00050 0.47607 73 H 9 px Ryd( 2p) 0.00027 2.64455 74 H 9 py Ryd( 2p) 0.00012 2.19504 75 H 9 pz Ryd( 2p) 0.00010 2.27715 76 H 10 S Val( 1S) 0.72711 -0.08703 77 H 10 S Ryd( 2S) 0.00139 0.48943 78 H 10 px Ryd( 2p) 0.00025 2.58341 79 H 10 py Ryd( 2p) 0.00013 2.20099 80 H 10 pz Ryd( 2p) 0.00014 2.33817 81 H 11 S Val( 1S) 0.73692 -0.09746 82 H 11 S Ryd( 2S) 0.00053 0.47596 83 H 11 px Ryd( 2p) 0.00006 2.16944 84 H 11 py Ryd( 2p) 0.00010 2.14511 85 H 11 pz Ryd( 2p) 0.00035 2.78406 86 C 12 S Cor( 1S) 1.99946 -10.28105 87 C 12 S Val( 2S) 1.11564 -0.46697 88 C 12 S Ryd( 3S) 0.00133 1.11951 89 C 12 S Ryd( 4S) 0.00002 4.14321 90 C 12 px Val( 2p) 1.29232 -0.29196 91 C 12 px Ryd( 3p) 0.00333 0.53697 92 C 12 py Val( 2p) 1.25127 -0.28973 93 C 12 py Ryd( 3p) 0.00318 0.52482 94 C 12 pz Val( 2p) 0.81770 -0.25643 95 C 12 pz Ryd( 3p) 0.00343 0.41671 96 C 12 dxy Ryd( 3d) 0.00050 2.08124 97 C 12 dxz Ryd( 3d) 0.00057 2.13952 98 C 12 dyz Ryd( 3d) 0.00047 1.94871 99 C 12 dx2y2 Ryd( 3d) 0.00085 2.29390 100 C 12 dz2 Ryd( 3d) 0.00133 2.11052 101 H 13 S Val( 1S) 0.71597 -0.06910 102 H 13 S Ryd( 2S) 0.00104 0.50177 103 H 13 px Ryd( 2p) 0.00030 2.63805 104 H 13 py Ryd( 2p) 0.00007 2.25284 105 H 13 pz Ryd( 2p) 0.00015 2.27302 106 H 14 S Val( 1S) 0.73254 -0.08632 107 H 14 S Ryd( 2S) 0.00050 0.48130 108 H 14 px Ryd( 2p) 0.00026 2.61504 109 H 14 py Ryd( 2p) 0.00010 2.27819 110 H 14 pz Ryd( 2p) 0.00014 2.23351 111 H 15 S Val( 1S) 0.73334 -0.08689 112 H 15 S Ryd( 2S) 0.00051 0.48620 113 H 15 px Ryd( 2p) 0.00006 2.18257 114 H 15 py Ryd( 2p) 0.00038 2.83591 115 H 15 pz Ryd( 2p) 0.00006 2.11118 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27220 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51661 119 N 16 S Ryd( 4S) 0.00003 3.90281 120 N 16 px Val( 2p) 1.35128 -0.49132 121 N 16 px Ryd( 3p) 0.00048 0.78590 122 N 16 py Val( 2p) 1.34180 -0.48966 123 N 16 py Ryd( 3p) 0.00061 0.80143 124 N 16 pz Val( 2p) 1.34970 -0.48995 125 N 16 pz Ryd( 3p) 0.00060 0.80493 126 N 16 dxy Ryd( 3d) 0.00082 1.89629 127 N 16 dxz Ryd( 3d) 0.00094 1.95958 128 N 16 dyz Ryd( 3d) 0.00078 1.84057 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.09184 130 N 16 dz2 Ryd( 3d) 0.00095 2.08543 131 O 17 S Cor( 1S) 1.99981 -19.16047 132 O 17 S Val( 2S) 1.66983 -1.07333 133 O 17 S Ryd( 3S) 0.00102 1.32591 134 O 17 S Ryd( 4S) 0.00002 3.52347 135 O 17 px Val( 2p) 1.58248 -0.48112 136 O 17 px Ryd( 3p) 0.00198 0.91812 137 O 17 py Val( 2p) 1.70576 -0.47969 138 O 17 py Ryd( 3p) 0.00195 0.95888 139 O 17 pz Val( 2p) 1.75514 -0.49428 140 O 17 pz Ryd( 3p) 0.00132 0.92658 141 O 17 dxy Ryd( 3d) 0.00080 2.19802 142 O 17 dxz Ryd( 3d) 0.00133 2.18980 143 O 17 dyz Ryd( 3d) 0.00152 2.16341 144 O 17 dx2y2 Ryd( 3d) 0.00045 2.00759 145 O 17 dz2 Ryd( 3d) 0.00203 1.87002 146 H 18 S Val( 1S) 0.47551 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45391 148 H 18 px Ryd( 2p) 0.00087 2.32535 149 H 18 py Ryd( 2p) 0.00100 2.51115 150 H 18 pz Ryd( 2p) 0.00091 2.40326 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.08847 1.99939 3.88519 0.02695 5.91153 H 2 0.24902 0.00000 0.74922 0.00177 0.75098 H 3 0.23743 0.00000 0.76102 0.00156 0.76257 C 4 -0.49214 1.99946 4.47854 0.01414 6.49214 H 5 0.26882 0.00000 0.73010 0.00108 0.73118 H 6 0.27385 0.00000 0.72511 0.00105 0.72615 H 7 0.26640 0.00000 0.73251 0.00109 0.73360 C 8 -0.49383 1.99946 4.47919 0.01518 6.49383 H 9 0.27212 0.00000 0.72688 0.00099 0.72788 H 10 0.27099 0.00000 0.72711 0.00190 0.72901 H 11 0.26204 0.00000 0.73692 0.00104 0.73796 C 12 -0.49141 1.99946 4.47694 0.01501 6.49141 H 13 0.28246 0.00000 0.71597 0.00156 0.71754 H 14 0.26645 0.00000 0.73254 0.00100 0.73355 H 15 0.26566 0.00000 0.73334 0.00101 0.73434 N 16 -0.32161 1.99949 5.31498 0.00714 7.32161 O 17 -0.72546 1.99981 6.71321 0.01243 8.72546 H 18 0.52074 0.00000 0.47551 0.00375 0.47926 ======================================================================= * 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( 0.75) H 3 1S( 0.76) C 4 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 5 1S( 0.73) H 6 1S( 0.73) H 7 1S( 0.73) C 8 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.74) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.72) H 14 1S( 0.73) H 15 1S( 0.73) N 16 [core]2S( 1.27)2p( 4.04) 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 49.69153 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. (1.98441) BD ( 1) C 1 - H 2 ( 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 0.0358 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0233 0.0017 2. (1.99024) BD ( 1) C 1 - H 3 ( 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 -0.0075 -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 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0010 0.0029 -0.0233 3. (1.98195) BD ( 1) C 1 - N 16 ( 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 -0.7171 -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 16 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 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 -0.0507 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 17 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 5. (1.99060) BD ( 1) C 4 - H 5 ( 63.47%) 0.7967* C 4 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 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 -0.0004 6. (1.99029) BD ( 1) C 4 - H 6 ( 63.69%) 0.7981* C 4 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 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0057 -0.0070 7. (1.99084) BD ( 1) C 4 - H 7 ( 63.35%) 0.7959* C 4 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 0.8187 -0.0009 -0.0015 0.0056 0.0125 0.0020 -0.0183 ( 36.65%) 0.6054* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0046 -0.0224 8. (1.98454) BD ( 1) C 4 - N 16 ( 34.07%) 0.5837* C 4 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 16 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 9. (1.99045) BD ( 1) C 8 - H 9 ( 63.61%) 0.7976* C 8 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 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0115 -0.0082 10. (1.99098) BD ( 1) C 8 - H 10 ( 63.67%) 0.7980* C 8 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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0108 -0.0111 11. (1.99112) BD ( 1) C 8 - H 11 ( 63.13%) 0.7945* C 8 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 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0095 -0.0209 12. (1.98524) BD ( 1) C 8 - N 16 ( 34.06%) 0.5836* C 8 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 16 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 -0.0730 -0.0001 -0.0007 0.0003 -0.0027 -0.0154 -0.0088 13. (1.99057) BD ( 1) C 12 - H 13 ( 64.22%) 0.8014* C 12 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 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0187 -0.0058 -0.0124 14. (1.99048) BD ( 1) C 12 - H 14 ( 63.32%) 0.7958* C 12 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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0077 -0.0127 15. (1.99083) BD ( 1) C 12 - H 15 ( 63.30%) 0.7956* C 12 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 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0011 -0.0222 0.0056 16. (1.98442) BD ( 1) C 12 - N 16 ( 33.59%) 0.5796* C 12 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 0.0105 -0.8597 -0.0363 0.0005 -0.0027 -0.0174 -0.0022 0.0365 ( 66.41%) 0.8149* N 16 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 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 0.4311 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 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0325 0.0223 18. (1.99939) CR ( 1) C 1 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 19. (1.99946) CR ( 1) C 4 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 20. (1.99946) CR ( 1) C 8 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 21. (1.99946) CR ( 1) C 12 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 22. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 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( 54.44%)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 17 s( 0.14%)p99.99( 99.75%)d 0.87( 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. (0.00541) RY*( 1) C 1 s( 2.24%)p33.41( 74.80%)d10.26( 22.97%) 0.0000 -0.0277 0.1315 0.0658 -0.0463 0.6736 0.0044 -0.2946 0.0172 0.4528 0.2091 0.0238 0.1592 -0.3336 0.2208 27. (0.00513) RY*( 2) C 1 s( 31.43%)p 1.61( 50.65%)d 0.57( 17.92%) 0.0000 0.0113 0.5603 -0.0152 0.0094 0.0978 0.0433 0.0198 0.0259 -0.7028 0.1193 0.1327 0.1411 -0.3457 0.0891 28. (0.00280) RY*( 3) C 1 s( 5.81%)p14.26( 82.86%)d 1.95( 11.33%) 0.0000 0.0171 0.2374 -0.0383 0.0149 -0.4118 -0.0186 -0.8090 0.0344 0.0517 0.0775 0.0860 -0.0363 0.2218 0.2223 29. (0.00163) RY*( 4) C 1 s( 12.75%)p 1.30( 16.60%)d 5.54( 70.65%) 0.0000 0.0061 0.3527 -0.0549 0.0130 -0.0503 -0.0032 0.3033 0.0175 0.2664 -0.5558 0.3867 0.0026 0.1196 0.4836 30. (0.00103) RY*( 5) C 1 s( 39.50%)p 0.12( 4.87%)d 1.41( 55.63%) 0.0000 0.0065 0.6235 0.0785 0.0397 0.0924 0.0122 0.0577 0.0142 0.1867 -0.1337 -0.6019 -0.1303 0.2506 -0.3106 31. (0.00064) RY*( 6) C 1 s( 0.91%)p47.00( 42.63%)d62.24( 56.46%) 0.0000 0.0228 0.0678 -0.0629 0.0297 -0.5447 0.0076 0.2130 0.0116 0.2884 0.2137 -0.3430 0.0708 -0.5757 0.2547 32. (0.00011) RY*( 7) C 1 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.27%) 0.0000 0.0053 0.2256 0.5514 -0.0157 -0.2230 -0.0013 0.1244 -0.0101 0.2583 0.2713 0.4802 0.1823 0.0037 -0.4187 33. (0.00002) RY*( 8) C 1 s( 1.34%)p 7.60( 10.19%)d66.06( 88.48%) 34. (0.00001) RY*( 9) C 1 s( 0.77%)p 0.72( 0.56%)d99.99( 98.67%) 35. (0.00000) RY*(10) C 1 s( 69.61%)p 0.06( 4.32%)d 0.37( 26.07%) 36. (0.00124) RY*( 1) H 2 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0425 -0.1156 0.0925 37. (0.00006) RY*( 2) H 2 s( 0.22%)p99.99( 99.78%) 38. (0.00003) RY*( 3) H 2 s( 1.48%)p66.75( 98.52%) 39. (0.00001) RY*( 4) H 2 s( 0.73%)p99.99( 99.27%) 40. (0.00100) RY*( 1) H 3 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0888 0.0324 -0.0918 41. (0.00008) RY*( 2) H 3 s( 0.18%)p99.99( 99.82%) 42. (0.00004) RY*( 3) H 3 s( 1.12%)p88.06( 98.88%) 43. (0.00001) RY*( 4) H 3 s( 0.49%)p99.99( 99.51%) 44. (0.00303) RY*( 1) C 4 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 0.0014 0.0104 -0.0168 -0.7666 0.0126 0.5561 -0.1500 0.1089 -0.0588 0.1400 0.2117 45. (0.00297) RY*( 2) C 4 s( 0.59%)p99.99( 89.70%)d16.46( 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 46. (0.00116) RY*( 3) C 4 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 0.0312 -0.5258 0.0182 -0.1793 0.0227 -0.2581 0.0807 0.0904 0.0660 0.0329 -0.0085 47. (0.00027) RY*( 4) C 4 s( 36.62%)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 48. (0.00003) RY*( 5) C 4 s( 0.89%)p10.26( 9.11%)d99.99( 90.01%) 49. (0.00002) RY*( 6) C 4 s( 2.05%)p 1.16( 2.38%)d46.62( 95.57%) 50. (0.00001) RY*( 7) C 4 s( 2.20%)p 0.13( 0.28%)d44.37( 97.52%) 51. (0.00001) RY*( 8) C 4 s( 1.73%)p 1.12( 1.94%)d55.57( 96.33%) 52. (0.00001) RY*( 9) C 4 s( 0.02%)p99.99( 6.83%)d99.99( 93.16%) 53. (0.00000) RY*(10) C 4 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 54. (0.00058) RY*( 1) H 5 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0429 -0.0325 0.0075 55. (0.00005) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 56. (0.00005) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 57. (0.00000) RY*( 4) H 5 s( 0.22%)p99.99( 99.78%) 58. (0.00055) RY*( 1) H 6 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0367 0.0217 0.0297 59. (0.00005) RY*( 2) H 6 s( 0.02%)p99.99( 99.98%) 60. (0.00005) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 61. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 62. (0.00058) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0299 0.0148 -0.0315 63. (0.00005) RY*( 2) H 7 s( 0.05%)p99.99( 99.95%) 64. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 65. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00365) RY*( 1) C 8 s( 0.33%)p99.99( 92.97%)d20.28( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 -0.0199 -0.8394 -0.0090 0.1896 0.0113 0.4343 0.2228 0.0415 -0.1141 0.0119 0.0498 67. (0.00305) RY*( 2) C 8 s( 0.01%)p99.99( 90.10%)d99.99( 9.89%) 0.0000 0.0003 0.0117 -0.0018 0.0096 0.4479 0.0010 0.0702 0.0177 0.8337 -0.1452 -0.0404 -0.2597 -0.0162 0.0918 68. (0.00152) RY*( 3) C 8 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.85%) 0.0000 -0.0069 0.7125 0.0046 0.0035 0.1055 -0.0475 0.6681 0.0026 -0.1187 -0.0814 -0.0176 0.0355 -0.0568 -0.0839 69. (0.00035) RY*( 4) C 8 s( 43.47%)p 1.08( 46.99%)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 70. (0.00005) RY*( 5) C 8 s( 3.32%)p 2.50( 8.29%)d26.64( 88.40%) 71. (0.00002) RY*( 6) C 8 s( 1.86%)p 4.24( 7.88%)d48.58( 90.26%) 72. (0.00001) RY*( 7) C 8 s( 0.00%)p 1.00( 0.33%)d99.99( 99.66%) 73. (0.00001) RY*( 8) C 8 s( 2.07%)p 1.67( 3.45%)d45.61( 94.48%) 74. (0.00002) RY*( 9) C 8 s( 15.59%)p 0.05( 0.73%)d 5.37( 83.68%) 75. (0.00000) RY*(10) C 8 s( 82.54%)p 0.03( 2.23%)d 0.18( 15.23%) 76. (0.00050) RY*( 1) H 9 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0362 0.0182 0.0162 77. (0.00005) RY*( 2) H 9 s( 0.01%)p 1.00( 99.99%) 78. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00140) RY*( 1) H 10 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0407 0.0842 0.0091 81. (0.00006) RY*( 2) H 10 s( 0.77%)p99.99( 99.23%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.16%)p99.99( 99.84%) 84. (0.00053) RY*( 1) H 11 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0007 0.0154 -0.0349 85. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 88. (0.00335) RY*( 1) C 12 s( 0.32%)p99.99( 92.26%)d23.55( 7.43%) 0.0000 -0.0024 0.0560 -0.0037 -0.0169 -0.8256 0.0123 0.4471 -0.0033 0.2013 0.0133 0.2309 -0.1144 -0.0741 -0.0471 89. (0.00310) RY*( 2) C 12 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0118 0.0010 -0.0118 -0.4840 -0.0173 -0.7895 -0.0059 -0.2247 -0.0079 0.1533 0.1975 0.1258 0.1135 90. (0.00162) RY*( 3) C 12 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7240 -0.0001 0.0051 0.0632 0.0115 -0.2113 -0.0448 0.6371 -0.0063 -0.0789 -0.0265 0.0283 0.1060 91. (0.00031) RY*( 4) C 12 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 0.0275 0.0827 -0.1172 -0.0613 0.2319 92. (0.00004) RY*( 5) C 12 s( 8.51%)p 0.38( 3.27%)d10.36( 88.21%) 93. (0.00002) RY*( 6) C 12 s( 0.74%)p 8.97( 6.65%)d99.99( 92.60%) 94. (0.00002) RY*( 7) C 12 s( 0.02%)p99.99( 6.84%)d99.99( 93.14%) 95. (0.00001) RY*( 8) C 12 s( 2.73%)p 0.81( 2.22%)d34.84( 95.06%) 96. (0.00001) RY*( 9) C 12 s( 0.38%)p 0.89( 0.34%)d99.99( 99.27%) 97. (0.00000) RY*(10) C 12 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 98. (0.00105) RY*( 1) H 13 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0693 0.0048 0.0830 99. (0.00007) RY*( 2) H 13 s( 1.14%)p87.10( 98.86%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 13 s( 0.09%)p99.99( 99.91%) 102. (0.00050) RY*( 1) H 14 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0308 0.0074 0.0172 103. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.18%)p99.99( 99.82%) 106. (0.00051) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0010 -0.0334 0.0198 107. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 15 s( 0.01%)p 1.00( 99.99%) 109. (0.00000) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 110. (0.00128) RY*( 1) N 16 s( 52.81%)p 0.85( 44.94%)d 0.04( 2.25%) 0.0000 0.0011 0.7247 -0.0536 -0.0052 0.1563 0.0035 0.3968 0.0027 0.5172 -0.0038 -0.0703 0.1033 0.0827 -0.0084 111. (0.00087) RY*( 2) N 16 s( 19.06%)p 3.21( 61.23%)d 1.03( 19.70%) 0.0000 0.0005 0.4313 0.0678 -0.0070 -0.5720 0.0011 -0.5296 -0.0013 -0.0676 0.0310 -0.4097 0.0797 -0.1306 0.0695 112. (0.00068) RY*( 3) N 16 s( 5.71%)p 0.82( 4.69%)d15.69( 89.60%) 0.0000 0.0004 0.2371 0.0297 -0.0027 -0.1708 0.0010 -0.0528 -0.0031 -0.1220 -0.7461 0.4747 -0.3054 0.0444 0.1372 113. (0.00065) RY*( 4) N 16 s( 0.85%)p 0.50( 0.43%)d99.99( 98.72%) 0.0000 0.0004 0.0882 0.0263 -0.0023 0.0338 -0.0059 0.0515 -0.0054 -0.0204 0.2047 -0.2176 -0.9087 -0.0075 -0.2687 114. (0.00058) RY*( 5) N 16 s( 7.89%)p 0.76( 6.02%)d10.91( 86.09%) 0.0000 0.0014 0.2777 0.0422 0.0161 0.0780 0.0032 -0.1063 -0.0083 -0.2062 0.5675 0.5031 -0.1134 -0.1056 0.5115 115. (0.00055) RY*( 6) N 16 s( 1.29%)p 4.19( 5.40%)d72.42( 93.31%) 0.0000 0.0005 0.1135 0.0028 0.0065 0.0508 -0.0152 -0.2041 0.0097 0.0967 0.0769 0.4004 0.1165 -0.5797 -0.6460 116. (0.00042) RY*( 7) N 16 s( 3.07%)p 2.02( 6.18%)d29.61( 90.76%) 0.0000 0.0007 0.1448 0.0984 0.0043 -0.0758 0.0115 -0.1866 0.0139 -0.1445 0.1845 0.2529 0.1115 0.7765 -0.4407 117. (0.00029) RY*( 8) N 16 s( 9.00%)p 8.90( 80.08%)d 1.21( 10.92%) 0.0000 0.0019 0.2936 0.0614 -0.0040 0.1162 -0.0042 0.4050 0.0029 -0.7895 -0.0549 -0.1928 0.1572 -0.1378 -0.1591 118. (0.00020) RY*( 9) N 16 s( 2.56%)p34.99( 89.40%)d 3.15( 8.04%) 0.0000 0.0044 0.1596 0.0086 -0.0050 0.7670 0.0009 -0.5487 -0.0029 -0.0682 -0.1862 -0.1984 0.0005 0.0455 0.0656 119. (0.00001) RY*(10) N 16 s( 97.77%)p 0.02( 1.76%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.05%)p29.30( 89.25%)d 2.53( 7.70%) 0.0000 -0.0007 0.1717 -0.0314 -0.0034 -0.2208 0.0050 0.7555 -0.0021 -0.5225 -0.1673 0.0845 0.0012 0.1305 0.1577 121. (0.00125) RY*( 2) O 17 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 -0.6302 0.0270 0.1278 0.0664 -0.1008 0.1110 122. (0.00015) RY*( 3) O 17 s( 74.90%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0832 0.0025 0.1201 0.0000 0.0834 -0.0132 0.4135 -0.0758 0.0226 -0.0384 0.2183 -0.0558 123. (0.00006) RY*( 4) O 17 s( 5.04%)p16.84( 84.94%)d 1.99( 10.02%) 124. (0.00000) RY*( 5) O 17 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 125. (0.00001) RY*( 6) O 17 s( 1.33%)p 2.07( 2.76%)d71.88( 95.90%) 126. (0.00000) RY*( 7) O 17 s( 2.07%)p 3.18( 6.59%)d44.11( 91.34%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p 1.00( 4.38%)d21.84( 95.61%) 128. (0.00001) RY*( 9) O 17 s( 5.65%)p 0.82( 4.61%)d15.87( 89.73%) 129. (0.00000) RY*(10) O 17 s( 0.04%)p20.24( 0.90%)d99.99( 99.05%) 130. (0.00123) RY*( 1) H 18 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7405 -0.3945 0.5402 0.0650 131. (0.00081) RY*( 2) H 18 s( 21.72%)p 3.60( 78.28%) 0.0094 0.4660 0.1714 -0.4225 -0.7582 132. (0.00064) RY*( 3) H 18 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4471 0.7079 -0.1588 0.5233 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.02207) BD*( 1) C 1 - H 2 ( 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 -0.0358 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0233 -0.0017 135. (0.01894) BD*( 1) C 1 - H 3 ( 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 0.0075 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 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0010 -0.0029 0.0233 136. (0.08998) BD*( 1) C 1 - N 16 ( 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 -0.7171 -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 16 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 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 -0.0507 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 17 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 138. (0.00521) BD*( 1) C 4 - H 5 ( 36.53%) 0.6044* C 4 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 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0004 139. (0.00457) BD*( 1) C 4 - H 6 ( 36.31%) 0.6025* C 4 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 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0057 0.0070 140. (0.00514) BD*( 1) C 4 - H 7 ( 36.65%) 0.6054* C 4 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 -0.8187 0.0009 0.0015 -0.0056 -0.0125 -0.0020 0.0183 ( 63.35%) -0.7959* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0046 0.0224 141. (0.01703) BD*( 1) C 4 - N 16 ( 65.93%) 0.8120* C 4 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 16 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 142. (0.00477) BD*( 1) C 8 - H 9 ( 36.39%) 0.6032* C 8 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 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0115 0.0082 143. (0.00663) BD*( 1) C 8 - H 10 ( 36.33%) 0.6027* C 8 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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0108 0.0111 144. (0.00504) BD*( 1) C 8 - H 11 ( 36.87%) 0.6072* C 8 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 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0095 0.0209 145. (0.01906) BD*( 1) C 8 - N 16 ( 65.94%) 0.8120* C 8 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 16 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 -0.0730 -0.0001 -0.0007 0.0003 -0.0027 -0.0154 -0.0088 146. (0.00645) BD*( 1) C 12 - H 13 ( 35.78%) 0.5982* C 12 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 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0187 0.0058 0.0124 147. (0.00457) BD*( 1) C 12 - H 14 ( 36.68%) 0.6056* C 12 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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0077 0.0127 148. (0.00475) BD*( 1) C 12 - H 15 ( 36.70%) 0.6058* C 12 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 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0011 0.0222 -0.0056 149. (0.01841) BD*( 1) C 12 - N 16 ( 66.41%) 0.8149* C 12 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 0.0105 -0.8597 -0.0363 0.0005 -0.0027 -0.0174 -0.0022 0.0365 ( 33.59%) -0.5796* N 16 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 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 -0.4311 -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 18 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 ======================================================================================== 1. BD ( 1) C 1 - H 2 82.8 266.0 82.8 269.6 3.6 -- -- -- 2. BD ( 1) C 1 - H 3 166.7 97.2 166.6 83.1 3.3 -- -- -- 3. BD ( 1) C 1 - N 16 66.7 156.2 65.0 153.0 3.4 -- -- -- 4. BD ( 1) C 1 - O 17 60.8 23.6 62.0 24.5 1.5 120.6 202.8 1.6 17. BD ( 1) O 17 - H 18 121.8 56.6 118.4 54.7 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.6 319.2 -- -- -- -- 25. LP ( 2) O 17 -- -- 61.7 129.2 -- -- -- -- 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 1.02 1.73 0.038 1. BD ( 1) C 1 - H 2 /145. BD*( 1) C 8 - N 16 2.58 0.79 0.040 1. BD ( 1) C 1 - H 2 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 2. BD ( 1) C 1 - H 3 /120. RY*( 1) O 17 0.51 1.74 0.027 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 12 - N 16 2.32 0.80 0.039 3. BD ( 1) C 1 - N 16 / 45. RY*( 2) C 4 1.29 1.57 0.040 3. BD ( 1) C 1 - N 16 / 66. RY*( 1) C 8 1.16 1.51 0.038 3. BD ( 1) C 1 - N 16 / 88. RY*( 1) C 12 1.22 1.54 0.039 3. BD ( 1) C 1 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 3. BD ( 1) C 1 - N 16 /139. BD*( 1) C 4 - H 6 1.18 1.16 0.033 3. BD ( 1) C 1 - N 16 /142. BD*( 1) C 8 - H 9 1.23 1.16 0.034 3. BD ( 1) C 1 - N 16 /145. BD*( 1) C 8 - N 16 0.55 0.95 0.020 3. BD ( 1) C 1 - N 16 /147. BD*( 1) C 12 - H 14 1.19 1.16 0.033 3. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.57 0.95 0.021 4. BD ( 1) C 1 - O 17 /141. BD*( 1) C 4 - N 16 0.97 1.14 0.030 5. BD ( 1) C 4 - H 5 /145. BD*( 1) C 8 - N 16 2.73 0.78 0.041 6. BD ( 1) C 4 - H 6 /136. BD*( 1) C 1 - N 16 2.59 0.73 0.040 7. BD ( 1) C 4 - H 7 /149. BD*( 1) C 12 - N 16 2.69 0.78 0.041 8. BD ( 1) C 4 - N 16 / 67. RY*( 2) C 8 0.99 1.60 0.036 8. BD ( 1) C 4 - N 16 / 89. RY*( 2) C 12 1.00 1.59 0.036 8. BD ( 1) C 4 - N 16 /137. BD*( 1) C 1 - O 17 1.68 1.06 0.038 8. BD ( 1) C 4 - N 16 /143. BD*( 1) C 8 - H 10 1.09 1.19 0.032 8. BD ( 1) C 4 - N 16 /145. BD*( 1) C 8 - N 16 0.68 0.98 0.023 8. BD ( 1) C 4 - N 16 /146. BD*( 1) C 12 - H 13 1.01 1.21 0.031 8. BD ( 1) C 4 - N 16 /149. BD*( 1) C 12 - N 16 0.68 0.98 0.023 9. BD ( 1) C 8 - H 9 /136. BD*( 1) C 1 - N 16 2.70 0.73 0.040 10. BD ( 1) C 8 - H 10 /141. BD*( 1) C 4 - N 16 2.76 0.78 0.042 11. BD ( 1) C 8 - H 11 /149. BD*( 1) C 12 - N 16 2.65 0.78 0.041 12. BD ( 1) C 8 - N 16 / 28. RY*( 3) C 1 1.13 1.69 0.039 12. BD ( 1) C 8 - N 16 / 44. RY*( 1) C 4 1.06 1.61 0.037 12. BD ( 1) C 8 - N 16 / 89. RY*( 2) C 12 0.92 1.59 0.034 12. BD ( 1) C 8 - N 16 /134. BD*( 1) C 1 - H 2 0.64 1.19 0.025 12. BD ( 1) C 8 - N 16 /138. BD*( 1) C 4 - H 5 1.11 1.18 0.032 12. BD ( 1) C 8 - N 16 /141. BD*( 1) C 4 - N 16 0.65 0.98 0.023 12. BD ( 1) C 8 - N 16 /148. BD*( 1) C 12 - H 15 1.05 1.19 0.032 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 12 - N 16 0.67 0.98 0.023 13. BD ( 1) C 12 - H 13 /141. BD*( 1) C 4 - N 16 2.75 0.77 0.041 14. BD ( 1) C 12 - H 14 /136. BD*( 1) C 1 - N 16 2.62 0.72 0.040 15. BD ( 1) C 12 - H 15 /145. BD*( 1) C 8 - N 16 2.67 0.77 0.041 16. BD ( 1) C 12 - N 16 / 26. RY*( 1) C 1 0.77 1.78 0.033 16. BD ( 1) C 12 - N 16 / 44. RY*( 1) C 4 0.86 1.60 0.033 16. BD ( 1) C 12 - N 16 / 67. RY*( 2) C 8 0.93 1.60 0.034 16. BD ( 1) C 12 - N 16 /135. BD*( 1) C 1 - H 3 0.77 1.16 0.027 16. BD ( 1) C 12 - N 16 /140. BD*( 1) C 4 - H 7 1.14 1.18 0.033 16. BD ( 1) C 12 - N 16 /141. BD*( 1) C 4 - N 16 0.66 0.97 0.023 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 8 - H 11 1.15 1.17 0.033 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 8 - N 16 0.67 0.97 0.023 17. BD ( 1) O 17 - H 18 / 26. RY*( 1) C 1 0.95 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 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /135. BD*( 1) C 1 - H 3 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /136. BD*( 1) C 1 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 /118. RY*( 9) N 16 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) C 4 / 54. RY*( 1) H 5 0.53 10.77 0.068 19. CR ( 1) C 4 / 58. RY*( 1) H 6 0.54 10.76 0.068 19. CR ( 1) C 4 / 62. RY*( 1) H 7 0.52 10.76 0.067 20. CR ( 1) C 8 / 76. RY*( 1) H 9 0.54 10.76 0.068 20. CR ( 1) C 8 / 80. RY*( 1) H 10 0.57 10.79 0.070 20. CR ( 1) C 8 / 84. RY*( 1) H 11 0.51 10.76 0.066 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.61 10.80 0.073 21. CR ( 1) C 12 /102. RY*( 1) H 14 0.52 10.76 0.067 21. CR ( 1) C 12 /106. RY*( 1) H 15 0.52 10.76 0.067 21. CR ( 1) C 12 /117. RY*( 8) N 16 0.78 11.24 0.084 22. CR ( 1) N 16 / 46. RY*( 3) C 4 0.78 15.38 0.098 22. CR ( 1) N 16 / 68. RY*( 3) C 8 0.89 15.31 0.104 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.85 15.33 0.102 23. CR ( 1) O 17 / 26. RY*( 1) C 1 0.89 20.04 0.119 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 1.21 1.04 0.032 24. LP ( 1) O 17 /135. BD*( 1) C 1 - H 3 3.97 1.02 0.057 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 1.02 2.32 0.045 25. LP ( 2) O 17 /134. BD*( 1) C 1 - H 2 2.97 0.77 0.043 25. LP ( 2) O 17 /135. BD*( 1) C 1 - H 3 0.83 0.75 0.023 25. LP ( 2) O 17 /136. BD*( 1) C 1 - N 16 18.95 0.51 0.088 25. LP ( 2) O 17 /141. BD*( 1) C 4 - N 16 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 1.98441 -0.71933 145(v),150(v),120(v) 2. BD ( 1) C 1 - H 3 1.99024 -0.73185 149(v),120(v) 3. BD ( 1) C 1 - N 16 1.98195 -0.87681 45(v),142(v),88(v),147(v) 139(v),66(v),149(g),145(g) 121(v) 4. BD ( 1) C 1 - O 17 1.99697 -1.06960 141(v) 5. BD ( 1) C 4 - H 5 1.99060 -0.71000 145(v) 6. BD ( 1) C 4 - H 6 1.99029 -0.70908 136(v) 7. BD ( 1) C 4 - H 7 1.99084 -0.71067 149(v) 8. BD ( 1) C 4 - N 16 1.98454 -0.90895 137(v),143(v),146(v),89(v) 67(v),145(g),149(g) 9. BD ( 1) C 8 - H 9 1.99045 -0.70833 136(v) 10. BD ( 1) C 8 - H 10 1.99098 -0.70876 141(v) 11. BD ( 1) C 8 - H 11 1.99112 -0.71043 149(v) 12. BD ( 1) C 8 - N 16 1.98524 -0.90701 28(v),138(v),44(v),148(v) 89(v),149(g),141(g),134(v) 13. BD ( 1) C 12 - H 13 1.99057 -0.69941 141(v) 14. BD ( 1) C 12 - H 14 1.99048 -0.70346 136(v) 15. BD ( 1) C 12 - H 15 1.99083 -0.70258 145(v) 16. BD ( 1) C 12 - N 16 1.98442 -0.89990 144(v),140(v),67(v),44(v) 26(v),135(v),145(g),141(g) 17. BD ( 1) O 17 - H 18 1.98889 -0.90664 134(v),26(v),27(v),135(v) 136(v) 18. CR ( 1) C 1 1.99939 -10.36049 118(v),150(v),137(g) 19. CR ( 1) C 4 1.99946 -10.28936 58(v),54(v),62(v) 20. CR ( 1) C 8 1.99946 -10.28732 80(v),76(v),84(v) 21. CR ( 1) C 12 1.99946 -10.28093 117(v),98(v),102(v),106(v) 22. CR ( 1) N 16 1.99949 -14.46990 68(v),90(v),46(v) 23. CR ( 1) O 17 1.99981 -19.16071 28(v),26(v),27(v) 24. LP ( 1) O 17 1.97912 -0.76071 135(v),134(v),26(v),29(v) 28(v),27(v),132(v) 25. LP ( 2) O 17 1.90253 -0.48927 136(v),134(v),131(v),130(v) 31(v),135(v),27(v),26(v) 141(r) 26. RY*( 1) C 1 0.00541 0.87668 27. RY*( 2) C 1 0.00513 1.01618 28. RY*( 3) C 1 0.00280 0.78210 29. RY*( 4) C 1 0.00163 1.69182 30. RY*( 5) C 1 0.00103 1.61629 31. RY*( 6) C 1 0.00064 1.34875 32. RY*( 7) C 1 0.00011 2.44984 33. RY*( 8) C 1 0.00002 1.90139 34. RY*( 9) C 1 0.00001 1.96860 35. RY*( 10) C 1 0.00000 3.38862 36. RY*( 1) H 2 0.00124 0.49078 37. RY*( 2) H 2 0.00006 2.17434 38. RY*( 3) H 2 0.00003 2.26206 39. RY*( 4) H 2 0.00001 2.75025 40. RY*( 1) H 3 0.00100 0.47104 41. RY*( 2) H 3 0.00008 2.13098 42. RY*( 3) H 3 0.00004 2.26086 43. RY*( 4) H 3 0.00001 2.76410 44. RY*( 1) C 4 0.00303 0.69891 45. RY*( 2) C 4 0.00297 0.69438 46. RY*( 3) C 4 0.00116 0.91439 47. RY*( 4) C 4 0.00027 0.85745 48. RY*( 5) C 4 0.00003 1.92795 49. RY*( 6) C 4 0.00002 2.03094 50. RY*( 7) C 4 0.00001 2.12210 51. RY*( 8) C 4 0.00001 1.95681 52. RY*( 9) C 4 0.00001 2.14389 53. RY*( 10) C 4 0.00000 3.86119 54. RY*( 1) H 5 0.00058 0.47824 55. RY*( 2) H 5 0.00005 2.16891 56. RY*( 3) H 5 0.00005 2.16815 57. RY*( 4) H 5 0.00000 2.76831 58. RY*( 1) H 6 0.00055 0.46953 59. RY*( 2) H 6 0.00005 2.17334 60. RY*( 3) H 6 0.00005 2.17096 61. RY*( 4) H 6 0.00000 2.77379 62. RY*( 1) H 7 0.00058 0.47413 63. RY*( 2) H 7 0.00005 2.17197 64. RY*( 3) H 7 0.00005 2.16499 65. RY*( 4) H 7 0.00000 2.76851 66. RY*( 1) C 8 0.00365 0.63238 67. RY*( 2) C 8 0.00305 0.69559 68. RY*( 3) C 8 0.00152 0.84235 69. RY*( 4) C 8 0.00035 0.93831 70. RY*( 5) C 8 0.00005 2.03144 71. RY*( 6) C 8 0.00002 1.88954 72. RY*( 7) C 8 0.00001 2.11939 73. RY*( 8) C 8 0.00001 2.00855 74. RY*( 9) C 8 0.00002 2.42641 75. RY*( 10) C 8 0.00000 3.62332 76. RY*( 1) H 9 0.00050 0.47117 77. RY*( 2) H 9 0.00005 2.16747 78. RY*( 3) H 9 0.00006 2.17393 79. RY*( 4) H 9 0.00000 2.77517 80. RY*( 1) H 10 0.00140 0.50190 81. RY*( 2) H 10 0.00006 2.17612 82. RY*( 3) H 10 0.00005 2.16895 83. RY*( 4) H 10 0.00000 2.75923 84. RY*( 1) H 11 0.00053 0.47121 85. RY*( 2) H 11 0.00006 2.16610 86. RY*( 3) H 11 0.00005 2.15228 87. RY*( 4) H 11 0.00001 2.77999 88. RY*( 1) C 12 0.00335 0.66765 89. RY*( 2) C 12 0.00310 0.68274 90. RY*( 3) C 12 0.00162 0.86321 91. RY*( 4) C 12 0.00031 0.96030 92. RY*( 5) C 12 0.00004 2.12493 93. RY*( 6) C 12 0.00002 1.95569 94. RY*( 7) C 12 0.00002 1.83843 95. RY*( 8) C 12 0.00001 2.25884 96. RY*( 9) C 12 0.00001 2.13419 97. RY*( 10) C 12 0.00000 3.79732 98. RY*( 1) H 13 0.00105 0.52371 99. RY*( 2) H 13 0.00007 2.19407 100. RY*( 3) H 13 0.00005 2.18584 101. RY*( 4) H 13 0.00001 2.75636 102. RY*( 1) H 14 0.00050 0.47668 103. RY*( 2) H 14 0.00006 2.17354 104. RY*( 3) H 14 0.00005 2.16355 105. RY*( 4) H 14 0.00000 2.78925 106. RY*( 1) H 15 0.00051 0.48204 107. RY*( 2) H 15 0.00006 2.18104 108. RY*( 3) H 15 0.00005 2.16631 109. RY*( 4) H 15 0.00000 2.78152 110. RY*( 1) N 16 0.00128 1.23602 111. RY*( 2) N 16 0.00087 1.22360 112. RY*( 3) N 16 0.00068 1.71539 113. RY*( 4) N 16 0.00065 1.77933 114. RY*( 5) N 16 0.00058 2.04198 115. RY*( 6) N 16 0.00055 2.10999 116. RY*( 7) N 16 0.00042 1.94883 117. RY*( 8) N 16 0.00029 0.96180 118. RY*( 9) N 16 0.00020 0.84694 119. RY*( 10) N 16 0.00001 3.81425 120. RY*( 1) O 17 0.00185 1.01106 121. RY*( 2) O 17 0.00125 0.92550 122. RY*( 3) O 17 0.00015 1.39477 123. RY*( 4) O 17 0.00006 1.01346 124. RY*( 5) O 17 0.00000 3.53816 125. RY*( 6) O 17 0.00001 2.20032 126. RY*( 7) O 17 0.00000 2.09332 127. RY*( 8) O 17 0.00001 1.87006 128. RY*( 9) O 17 0.00001 1.90244 129. RY*( 10) O 17 0.00000 2.12941 130. RY*( 1) H 18 0.00123 1.27865 131. RY*( 2) H 18 0.00081 1.83486 132. RY*( 3) H 18 0.00064 1.84283 133. RY*( 4) H 18 0.00001 2.71618 134. BD*( 1) C 1 - H 2 0.02207 0.27801 135. BD*( 1) C 1 - H 3 0.01894 0.26425 136. BD*( 1) C 1 - N 16 0.08998 0.01918 137. BD*( 1) C 1 - O 17 0.00724 0.14643 138. BD*( 1) C 4 - H 5 0.00521 0.27739 139. BD*( 1) C 4 - H 6 0.00457 0.28030 140. BD*( 1) C 4 - H 7 0.00514 0.27584 141. BD*( 1) C 4 - N 16 0.01703 0.07163 142. BD*( 1) C 8 - H 9 0.00477 0.28049 143. BD*( 1) C 8 - H 10 0.00663 0.28332 144. BD*( 1) C 8 - H 11 0.00504 0.27345 145. BD*( 1) C 8 - N 16 0.01906 0.07150 146. BD*( 1) C 12 - H 13 0.00645 0.29788 147. BD*( 1) C 12 - H 14 0.00457 0.28447 148. BD*( 1) C 12 - H 15 0.00475 0.28338 149. BD*( 1) C 12 - N 16 0.01841 0.07061 150. BD*( 1) O 17 - H 18 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-277|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|LY24 12|18-Nov-2014|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine scf=conver=9||N(CH3)3(CH2OH)+ population||1,1 |C,0,0.90506746,-0.56619215,-0.61097192|H,0,0.82894819,-1.64764827,-0. 47315037|H,0,0.87352031,-0.31558403,-1.67557411|C,0,-1.57092325,-0.570 37404,-0.74220655|H,0,-1.53625097,-1.6581906,-0.67111052|H,0,-2.492742 71,-0.20192508,-0.29166547|H,0,-1.52195759,-0.26145374,-1.78718882|C,0 ,-0.40109284,1.50916808,-0.11862206|H,0,-1.32367013,1.89745178,0.31299 815|H,0,0.4563683,1.90333327,0.42474562|H,0,-0.34516043,1.78179862,-1. 17377576|C,0,-0.46518062,-0.38093597,1.45855429|H,0,0.43711028,-0.0237 6288,1.95214689|H,0,-1.352516,0.07047824,1.90248439|H,0,-0.52421559,-1 .46763527,1.52839009|N,0,-0.40009221,0.00967329,0.00219482|O,0,2.00465 381,-0.08676939,0.05831991|H,0,2.45675681,0.59958454,-0.45074569||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-289.3947072|RMSD=9.602e-010|Dipole= -0.5791,0.310113,-0.5239177|Quadrupole=0.914607,-0.2966263,-0.6179806, 2.1040847,-2.2614364,-0.2386175|PG=C01 [X(C4H12N1O1)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 14:40:14 2014.