Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/107024/Gau-10155.inp" -scrdir="/home/scan-user-1/run/107024/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9060009.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------------- kyh12_N(CH3)3(CH2OH)_MO_6-31G ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.40009 -0.00967 0.00219 C 1.57093 0.57052 -0.7421 H 1.53624 1.65832 -0.67081 H 2.49275 0.202 -0.29161 H 1.52197 0.26178 -1.78713 C -0.90507 0.56633 -0.61085 H -0.82895 1.64775 -0.47279 H -0.87352 0.31595 -1.67551 C 0.40109 -1.50914 -0.11893 H 1.32368 -1.89751 0.31258 H -0.45636 -1.90342 0.42438 H 0.34511 -1.78156 -1.17414 C 0.46519 0.38064 1.45863 H 0.52425 1.46732 1.52869 H -0.43711 0.02337 1.95215 H 1.35251 -0.07089 1.90248 O -2.00465 0.08675 0.05834 H -2.45676 -0.59948 -0.45089 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400091 -0.009674 0.002194 2 6 0 1.570926 0.570519 -0.742099 3 1 0 1.536239 1.658322 -0.670806 4 1 0 2.492745 0.202004 -0.291611 5 1 0 1.521969 0.261784 -1.787135 6 6 0 -0.905067 0.566325 -0.610849 7 1 0 -0.828946 1.647750 -0.472786 8 1 0 -0.873520 0.315950 -1.675507 9 6 0 0.401087 -1.509140 -0.118929 10 1 0 1.323681 -1.897510 0.312576 11 1 0 -0.456357 -1.903418 0.424384 12 1 0 0.345112 -1.781556 -1.174137 13 6 0 0.465185 0.380635 1.458634 14 1 0 0.524246 1.467318 1.528692 15 1 0 -0.437111 0.023372 1.952152 16 1 0 1.352510 -0.070889 1.902477 17 8 0 -2.004654 0.086754 0.058336 18 1 0 -2.456764 -0.599475 -0.450891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503812 0.000000 3 H 2.127433 1.090688 0.000000 4 H 2.123754 1.090180 1.783131 0.000000 5 H 2.129318 1.090786 1.787936 1.783976 0.000000 6 C 1.552751 2.479473 2.675075 3.432167 2.714203 7 H 2.117355 2.644304 2.373484 3.627208 3.029062 8 H 2.131384 2.628950 2.935699 3.641414 2.398701 9 C 1.504351 2.466140 3.409685 2.707927 2.678704 10 H 2.124449 2.695300 3.695425 2.477845 3.018386 11 H 2.120852 3.404545 4.225621 3.693596 3.673239 12 H 2.127521 2.687292 3.674900 3.053799 2.436390 13 C 1.509237 2.470212 2.704470 2.684449 3.415543 14 H 2.127702 2.656365 2.428663 2.964711 3.666534 15 H 2.122342 3.404493 3.667026 3.694650 4.228132 16 H 2.126482 2.729999 3.105755 2.487696 3.708453 17 O 2.407333 3.695876 3.942005 4.512466 3.984152 18 H 2.952079 4.204281 4.592394 5.016510 4.284580 6 7 8 9 10 6 C 0.000000 7 H 1.092856 0.000000 8 H 1.094156 1.795053 0.000000 9 C 2.501116 3.406487 2.716342 0.000000 10 H 3.448263 4.221311 3.698591 1.090049 0.000000 11 H 2.715268 3.681648 3.083693 1.088970 1.783556 12 H 2.718968 3.691944 2.477090 1.091241 1.783636 13 C 2.488942 2.647780 3.408688 2.462532 2.690801 14 H 2.726235 2.422725 3.680528 3.404281 3.666075 15 H 2.661345 2.944904 3.665510 2.709345 3.078699 16 H 3.437951 3.654359 4.231646 2.657039 2.421810 17 O 1.373641 2.025115 2.082836 2.892385 3.883266 18 H 1.947419 2.774940 2.200988 3.017450 4.069342 11 12 13 14 15 11 H 0.000000 12 H 1.792337 0.000000 13 C 2.671294 3.408955 0.000000 14 H 3.680073 4.229959 1.090539 0.000000 15 H 2.459058 3.693687 1.088731 1.785638 0.000000 16 H 2.968993 3.661528 1.090053 1.786566 1.792790 17 O 2.547940 3.245146 2.854349 3.234693 2.459217 18 H 2.543226 3.125845 3.625561 4.132409 3.200243 16 17 18 16 H 0.000000 17 O 3.833570 0.000000 18 H 4.508693 0.966760 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 7 0 -0.400091 0.009674 0.002194 2 6 0 -1.570926 -0.570519 -0.742099 3 1 0 -1.536239 -1.658322 -0.670806 4 1 0 -2.492745 -0.202004 -0.291611 5 1 0 -1.521969 -0.261784 -1.787135 6 6 0 0.905067 -0.566325 -0.610849 7 1 0 0.828946 -1.647750 -0.472786 8 1 0 0.873520 -0.315950 -1.675507 9 6 0 -0.401087 1.509140 -0.118929 10 1 0 -1.323681 1.897510 0.312576 11 1 0 0.456357 1.903418 0.424384 12 1 0 -0.345112 1.781556 -1.174137 13 6 0 -0.465185 -0.380635 1.458634 14 1 0 -0.524246 -1.467318 1.528692 15 1 0 0.437111 -0.023372 1.952152 16 1 0 -1.352510 0.070889 1.902477 17 8 0 2.004654 -0.086754 0.058336 18 1 0 2.456764 0.599475 -0.450891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528478 2.6802998 2.6737156 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 284.9050230744 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394712194 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01879 -0.01197 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53799 0.54789 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66460 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26020 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63728 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72329 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87875 1.89288 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53002 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04953 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98780 4.31199 4.33469 4.34012 4.34739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 1 1 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 2 2S 0.00002 0.03469 0.00007 0.00023 0.00027 3 2PX 0.00005 -0.00011 0.00004 -0.00001 0.00000 4 2PY 0.00005 0.00003 -0.00001 -0.00001 0.00001 5 2PZ 0.00000 0.00001 -0.00001 -0.00001 -0.00001 6 3S 0.00036 0.00355 0.00141 0.00064 0.00046 7 3PX -0.00021 0.00009 0.00098 -0.00039 -0.00011 8 3PY -0.00044 0.00002 -0.00056 -0.00026 0.00061 9 3PZ 0.00002 0.00005 -0.00052 -0.00029 0.00005 10 4XX -0.00006 -0.00837 -0.00023 -0.00024 0.00002 11 4YY 0.00001 -0.00836 -0.00011 -0.00005 -0.00042 12 4ZZ 0.00002 -0.00836 -0.00011 -0.00009 0.00004 13 4XY -0.00001 0.00000 0.00010 -0.00016 0.00000 14 4XZ 0.00001 0.00000 0.00011 -0.00020 0.00000 15 4YZ -0.00001 0.00000 -0.00003 -0.00010 0.00004 16 2 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 17 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 18 2PX 0.00000 0.00022 -0.00011 0.00071 0.00000 19 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 20 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 21 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 22 3PX -0.00036 -0.00002 0.00102 -0.00111 0.00019 23 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 24 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00004 25 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 26 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 27 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 28 4XY 0.00000 0.00009 -0.00002 -0.00005 0.00008 29 4XZ -0.00002 0.00011 -0.00002 -0.00007 0.00002 30 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 31 3 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 32 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 33 3PX 0.00001 -0.00004 -0.00006 0.00006 -0.00001 34 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 35 3PZ -0.00001 -0.00002 0.00003 0.00004 0.00000 36 4 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 37 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 38 3PX 0.00000 -0.00005 0.00002 -0.00010 -0.00002 39 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 40 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 41 5 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 42 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 43 3PX 0.00001 -0.00004 -0.00007 0.00007 0.00000 44 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 45 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 46 6 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 47 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 48 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00004 49 2PY 0.00006 0.00009 0.00065 0.00002 -0.00014 50 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 51 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 52 3PX -0.00092 0.00007 0.00156 -0.00163 -0.00001 53 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 54 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00001 55 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 56 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 57 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 58 4XY 0.00002 -0.00010 0.00019 -0.00001 -0.00007 59 4XZ 0.00006 -0.00010 0.00020 -0.00002 0.00002 60 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 61 7 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 62 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 63 3PX -0.00004 0.00004 -0.00008 0.00009 0.00000 64 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 65 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 66 8 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 67 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 68 3PX 0.00001 0.00004 -0.00007 0.00008 -0.00001 69 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 70 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 71 9 C 1S 0.00001 0.00000 -0.00018 -0.00275 0.99298 72 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 73 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 74 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 75 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 76 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 77 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 78 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 79 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00012 80 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 81 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 82 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00881 83 4XY -0.00002 0.00001 -0.00008 0.00009 0.00000 84 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 85 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 86 10 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 87 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 88 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 89 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 90 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 91 11 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 92 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 93 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 94 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 95 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 96 12 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 97 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 98 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 99 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 100 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 101 13 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 102 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 103 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 104 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 105 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 106 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 107 3PX 0.00015 -0.00006 0.00121 -0.00104 0.00005 108 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 109 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00021 110 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 111 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 112 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 113 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 114 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 115 4YZ 0.00000 -0.00007 0.00000 0.00002 -0.00010 116 14 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 117 2S 0.00014 -0.00003 -0.00055 -0.00043 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0.00000 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 121 122 123 124 125 121 15 H 1S 0.21184 122 2S 0.08463 0.09212 123 3PX 0.00000 0.00000 0.00042 124 3PY 0.00000 0.00000 0.00000 0.00016 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 126 16 H 1S -0.00039 -0.00485 0.00008 0.00000 0.00000 127 2S -0.00545 -0.01209 0.00014 0.00001 -0.00001 128 3PX 0.00008 0.00016 0.00001 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 132 2S 0.00000 0.00022 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00120 0.00000 0.00000 0.00000 136 3S -0.00012 0.00302 0.00002 0.00000 0.00002 137 3PX 0.00007 0.00138 0.00002 0.00000 0.00003 138 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 139 3PZ -0.00027 0.00532 0.00006 0.00000 0.00006 140 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00019 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 147 2S 0.00003 -0.00026 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 126 127 128 129 130 126 16 H 1S 0.21407 127 2S 0.09328 0.10371 128 3PX 0.00000 0.00000 0.00036 129 3PY 0.00000 0.00000 0.00000 0.00018 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 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 0.00000 0.00006 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00004 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 -0.00001 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 0.49913 133 2PX 0.00000 0.00000 0.62610 134 2PY 0.00000 0.00000 0.00000 0.69503 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70715 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 0.21791 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22757 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 0.04573 0.02693 147 2S 0.00037 -0.00623 0.00451 0.01264 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 0.23315 138 3PY 0.00000 0.00000 0.28079 139 3PZ 0.00000 0.00000 0.00000 0.29366 140 4XX -0.00094 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 0.01752 0.01395 0.04773 0.03432 -0.00158 147 2S -0.03457 0.00549 0.02243 0.01555 -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 0.00144 0.00221 0.00013 0.00038 0.00302 147 2S 0.00148 0.00207 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 0.04941 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 N 1S 1.99181 2 2S 0.78157 3 2PX 0.82651 4 2PY 0.81907 5 2PZ 0.82318 6 3S 0.89037 7 3PX 0.41246 8 3PY 0.41519 9 3PZ 0.42259 10 4XX -0.00364 11 4YY -0.00226 12 4ZZ -0.00287 13 4XY 0.00954 14 4XZ 0.01029 15 4YZ 0.00914 16 2 C 1S 1.99207 17 2S 0.69367 18 2PX 0.64386 19 2PY 0.73558 20 2PZ 0.71565 21 3S 0.60572 22 3PX 0.20786 23 3PY 0.31517 24 3PZ 0.29034 25 4XX -0.00577 26 4YY -0.00675 27 4ZZ -0.00742 28 4XY 0.00633 29 4XZ 0.00900 30 4YZ 0.00425 31 3 H 1S 0.52562 32 2S 0.28174 33 3PX 0.00177 34 3PY 0.00810 35 3PZ 0.00205 36 4 H 1S 0.52452 37 2S 0.27957 38 3PX 0.00647 39 3PY 0.00264 40 3PZ 0.00280 41 5 H 1S 0.52618 42 2S 0.28457 43 3PX 0.00175 44 3PY 0.00247 45 3PZ 0.00767 46 6 C 1S 1.99218 47 2S 0.70328 48 2PX 0.56217 49 2PY 0.73507 50 2PZ 0.71037 51 3S 0.48661 52 3PX 0.09297 53 3PY 0.28113 54 3PZ 0.21858 55 4XX 0.00598 56 4YY -0.00311 57 4ZZ -0.00249 58 4XY 0.01439 59 4XZ 0.01649 60 4YZ 0.00624 61 7 H 1S 0.53482 62 2S 0.27940 63 3PX 0.00105 64 3PY 0.00820 65 3PZ 0.00182 66 8 H 1S 0.53552 67 2S 0.29272 68 3PX 0.00128 69 3PY 0.00209 70 3PZ 0.00806 71 9 C 1S 1.99207 72 2S 0.69351 73 2PX 0.76700 74 2PY 0.56686 75 2PZ 0.76081 76 3S 0.60597 77 3PX 0.36040 78 3PY 0.11929 79 3PZ 0.34301 80 4XX -0.00845 81 4YY -0.00104 82 4ZZ -0.00780 83 4XY 0.00620 84 4XZ 0.00561 85 4YZ 0.00516 86 10 H 1S 0.52475 87 2S 0.27898 88 3PX 0.00624 89 3PY 0.00250 90 3PZ 0.00313 91 11 H 1S 0.52467 92 2S 0.28120 93 3PX 0.00588 94 3PY 0.00248 95 3PZ 0.00368 96 12 H 1S 0.52685 97 2S 0.29059 98 3PX 0.00232 99 3PY 0.00204 100 3PZ 0.00746 101 13 C 1S 1.99208 102 2S 0.69437 103 2PX 0.77103 104 2PY 0.74969 105 2PZ 0.57218 106 3S 0.60792 107 3PX 0.35290 108 3PY 0.33199 109 3PZ 0.13131 110 4XX -0.00828 111 4YY -0.00689 112 4ZZ -0.00266 113 4XY 0.00425 114 4XZ 0.00745 115 4YZ 0.00546 116 14 H 1S 0.52651 117 2S 0.28606 118 3PX 0.00235 119 3PY 0.00799 120 3PZ 0.00154 121 15 H 1S 0.52186 122 2S 0.26506 123 3PX 0.00658 124 3PY 0.00267 125 3PZ 0.00296 126 16 H 1S 0.52614 127 2S 0.28513 128 3PX 0.00597 129 3PY 0.00305 130 3PZ 0.00285 131 17 O 1S 1.99240 132 2S 0.89614 133 2PX 0.92165 134 2PY 0.99819 135 2PZ 1.01382 136 3S 0.97697 137 3PX 0.50596 138 3PY 0.57496 139 3PZ 0.60562 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 0.01634 150 3PZ 0.01202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962836 0.232378 -0.029921 -0.027541 -0.029722 0.165875 2 C 0.232378 4.920458 0.389732 0.391296 0.389135 -0.035589 3 H -0.029921 0.389732 0.501417 -0.023139 -0.023641 -0.002556 4 H -0.027541 0.391296 -0.023139 0.496935 -0.023206 0.002799 5 H -0.029722 0.389135 -0.023641 -0.023206 0.506251 -0.003344 6 C 0.165875 -0.035589 -0.002556 0.002799 -0.003344 4.733978 7 H -0.048967 -0.000502 0.004629 -0.000247 -0.000398 0.402647 8 H -0.039508 0.000323 -0.000733 -0.000068 0.003942 0.386345 9 C 0.225065 -0.042115 0.004072 -0.003454 -0.003090 -0.033152 10 H -0.028514 -0.002642 0.000011 0.002948 -0.000388 0.003679 11 H -0.032507 0.004100 -0.000187 -0.000054 0.000036 -0.003737 12 H -0.030475 -0.003162 0.000004 -0.000342 0.003267 -0.002092 13 C 0.234240 -0.043566 -0.003422 -0.002436 0.003940 -0.039807 14 H -0.030271 -0.002716 0.003255 -0.000519 0.000042 -0.002218 15 H -0.028624 0.003707 0.000017 0.000007 -0.000182 -0.005795 16 H -0.029294 -0.003289 -0.000320 0.003097 -0.000009 0.003543 17 O -0.062581 0.002112 0.000045 -0.000081 0.000026 0.274773 18 H 0.000484 -0.000083 0.000004 0.000003 -0.000013 -0.025486 7 8 9 10 11 12 1 N -0.048967 -0.039508 0.225065 -0.028514 -0.032507 -0.030475 2 C -0.000502 0.000323 -0.042115 -0.002642 0.004100 -0.003162 3 H 0.004629 -0.000733 0.004072 0.000011 -0.000187 0.000004 4 H -0.000247 -0.000068 -0.003454 0.002948 -0.000054 -0.000342 5 H -0.000398 0.003942 -0.003090 -0.000388 0.000036 0.003267 6 C 0.402647 0.386345 -0.033152 0.003679 -0.003737 -0.002092 7 H 0.530545 -0.033451 0.004593 -0.000144 0.000225 -0.000034 8 H -0.033451 0.556302 -0.005391 -0.000040 0.000187 0.003612 9 C 0.004593 -0.005391 4.942841 0.392158 0.386635 0.387537 10 H -0.000144 -0.000040 0.392158 0.493675 -0.021882 -0.023185 11 H 0.000225 0.000187 0.386635 -0.021882 0.498281 -0.023881 12 H -0.000034 0.003612 0.387537 -0.023185 -0.023881 0.514751 13 C -0.004801 0.004341 -0.046625 -0.003366 -0.002800 0.003937 14 H 0.003717 -0.000023 0.003875 0.000018 0.000042 -0.000202 15 H -0.000241 0.000336 -0.003007 -0.000307 0.003212 0.000014 16 H -0.000042 -0.000158 -0.003239 0.003396 -0.000539 0.000049 17 O -0.037691 -0.025110 -0.000084 0.000204 0.010586 -0.000482 18 H 0.005453 -0.011227 0.001971 -0.000018 0.000198 -0.000044 13 14 15 16 17 18 1 N 0.234240 -0.030271 -0.028624 -0.029294 -0.062581 0.000484 2 C -0.043566 -0.002716 0.003707 -0.003289 0.002112 -0.000083 3 H -0.003422 0.003255 0.000017 -0.000320 0.000045 0.000004 4 H -0.002436 -0.000519 0.000007 0.003097 -0.000081 0.000003 5 H 0.003940 0.000042 -0.000182 -0.000009 0.000026 -0.000013 6 C -0.039807 -0.002218 -0.005795 0.003543 0.274773 -0.025486 7 H -0.004801 0.003717 -0.000241 -0.000042 -0.037691 0.005453 8 H 0.004341 -0.000023 0.000336 -0.000158 -0.025110 -0.011227 9 C -0.046625 0.003875 -0.003007 -0.003239 -0.000084 0.001971 10 H -0.003366 0.000018 -0.000307 0.003396 0.000204 -0.000018 11 H -0.002800 0.000042 0.003212 -0.000539 0.010586 0.000198 12 H 0.003937 -0.000202 0.000014 0.000049 -0.000482 -0.000044 13 C 4.938313 0.389066 0.389125 0.391119 -0.004473 0.000025 14 H 0.389066 0.506172 -0.021556 -0.024009 -0.000240 0.000003 15 H 0.389125 -0.021556 0.473994 -0.022300 0.011013 -0.000288 16 H 0.391119 -0.024009 -0.022300 0.505064 0.000073 -0.000005 17 O -0.004473 -0.000240 0.011013 0.000073 8.022586 0.297591 18 H 0.000025 0.000003 -0.000288 -0.000005 0.297591 0.377015 Mulliken charges: 1 1 N -0.402951 2 C -0.199577 3 H 0.180734 4 H 0.184001 5 H 0.177353 6 C 0.180139 7 H 0.174710 8 H 0.160323 9 C -0.208589 10 H 0.184397 11 H 0.182085 12 H 0.170731 13 C -0.202807 14 H 0.175563 15 H 0.200875 16 H 0.176864 17 O -0.488266 18 H 0.354417 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402951 2 C 0.342511 6 C 0.515172 9 C 0.328623 13 C 0.350495 17 O -0.133849 Electronic spatial extent (au): = 608.4848 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7880 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4790 XY= 2.8293 XZ= -3.0423 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8310 XY= 2.8293 XZ= -3.0423 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8217 YYY= 1.2217 ZZZ= 0.5298 XYY= 1.6876 XXY= 7.7556 XXZ= -7.8373 XZZ= 0.7812 YZZ= -0.3525 YYZ= -0.6179 XYZ= -1.4770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2899 YYYY= -175.1765 ZZZZ= -176.0170 XXXY= 22.9151 XXXZ= -16.2143 YYYX= 1.3374 YYYZ= -0.9429 ZZZX= -1.9347 ZZZY= -3.3388 XXYY= -82.0810 XXZZ= -82.6881 YYZZ= -62.6008 XXYZ= 1.0194 YYXZ= -1.2739 ZZXY= 1.5992 N-N= 2.849050230744D+02 E-N=-1.231896165994D+03 KE= 2.866401983386D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351289 29.027823 2 O -14.637525 21.960083 3 O -10.470736 15.888912 4 O -10.412724 15.883936 5 O -10.410939 15.883879 6 O -10.404203 15.883934 7 O -1.244047 2.354065 8 O -1.175407 1.984413 9 O -0.924913 1.422274 10 O -0.919503 1.421130 11 O -0.903888 1.626820 12 O -0.803288 1.580113 13 O -0.734589 1.536228 14 O -0.708025 1.244303 15 O -0.697222 1.266486 16 O -0.669457 1.337241 17 O -0.635627 1.333470 18 O -0.603443 1.141993 19 O -0.594831 1.252827 20 O -0.583686 1.358619 21 O -0.577590 1.185317 22 O -0.574779 1.227081 23 O -0.572419 1.230949 24 O -0.529293 2.014024 25 O -0.487626 2.274178 26 V -0.124593 1.110287 27 V -0.097229 1.335618 28 V -0.068002 1.404346 29 V -0.064431 1.357422 30 V -0.061561 1.746709 31 V -0.050457 1.449757 32 V -0.028781 1.350051 33 V -0.025051 1.388388 34 V -0.018786 1.511886 35 V -0.011968 1.090976 36 V 0.000221 1.312318 37 V 0.006035 1.112100 38 V 0.010634 1.308717 39 V 0.023068 1.305804 40 V 0.037360 1.154811 41 V 0.046710 1.134448 42 V 0.074871 1.979440 43 V 0.290504 1.712186 44 V 0.296773 1.832663 45 V 0.300730 1.836785 46 V 0.313368 1.716639 47 V 0.332288 2.453621 48 V 0.372714 2.480452 49 V 0.421979 1.880019 50 V 0.430422 1.804076 51 V 0.464836 1.872763 52 V 0.537987 2.608773 53 V 0.547895 2.596696 54 V 0.562624 2.770590 55 V 0.584422 2.220532 56 V 0.596191 2.353868 57 V 0.624005 2.256426 58 V 0.644495 2.400587 59 V 0.664595 2.331042 60 V 0.667803 2.386377 61 V 0.683968 2.185432 62 V 0.694521 2.309061 63 V 0.708246 2.312379 64 V 0.722089 2.207964 65 V 0.731617 2.517745 66 V 0.740130 2.493011 67 V 0.742170 2.439750 68 V 0.756620 2.544481 69 V 0.775135 2.530900 70 V 0.780951 2.531536 71 V 0.833734 2.829753 72 V 0.899190 3.144121 73 V 0.990821 2.654017 74 V 1.038164 2.401608 75 V 1.060799 2.419614 76 V 1.192568 2.555489 77 V 1.260197 2.474413 78 V 1.268232 2.488017 79 V 1.278081 2.570785 80 V 1.306431 2.569950 81 V 1.314731 2.586206 82 V 1.429385 2.723898 83 V 1.431975 2.726804 84 V 1.551791 3.181478 85 V 1.602225 3.023342 86 V 1.607970 3.089466 87 V 1.629632 3.177752 88 V 1.637276 3.129492 89 V 1.649747 3.207886 90 V 1.656235 2.979641 91 V 1.689704 3.239720 92 V 1.699194 3.456846 93 V 1.723293 3.259588 94 V 1.824013 2.908358 95 V 1.825236 3.008806 96 V 1.836833 2.911501 97 V 1.857749 3.312267 98 V 1.863284 3.238963 99 V 1.878749 3.248343 100 V 1.892877 3.427040 101 V 1.908257 3.285234 102 V 1.912882 3.223131 103 V 1.917220 3.301447 104 V 1.931487 3.177042 105 V 1.935015 3.318165 106 V 2.053229 3.507276 107 V 2.111094 3.442094 108 V 2.119323 3.458678 109 V 2.143726 3.477006 110 V 2.204329 3.393145 111 V 2.224209 3.407196 112 V 2.231158 3.433856 113 V 2.271039 3.528764 114 V 2.399138 3.662537 115 V 2.406586 3.749758 116 V 2.417540 3.647186 117 V 2.448438 3.593952 118 V 2.451070 3.622938 119 V 2.461271 3.715235 120 V 2.476862 3.640552 121 V 2.489378 3.754511 122 V 2.505362 3.879170 123 V 2.530025 3.877346 124 V 2.637008 4.286727 125 V 2.669076 3.798150 126 V 2.684675 3.958206 127 V 2.701999 3.959843 128 V 2.734555 4.104677 129 V 2.744383 4.158835 130 V 2.747802 4.175847 131 V 2.768377 4.278144 132 V 2.818478 4.288227 133 V 2.976224 4.922312 134 V 3.039666 4.970678 135 V 3.049535 4.958342 136 V 3.068328 5.016049 137 V 3.210183 5.058765 138 V 3.221872 5.097061 139 V 3.223533 5.208040 140 V 3.238828 5.190727 141 V 3.255859 5.142568 142 V 3.282861 5.637222 143 V 3.311223 5.197409 144 V 3.333491 5.347002 145 V 3.797550 9.892334 146 V 3.987799 10.414452 147 V 4.311986 10.166161 148 V 4.334688 10.116018 149 V 4.340120 10.137245 150 V 4.347387 10.183592 Total kinetic energy from orbitals= 2.866401983386D+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: kyh12_N(CH3)3(CH2OH)_MO_6-31G Storage needed: 68640 in NPA, 90789 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99949 -14.46977 2 N 1 S Val( 2S) 1.27220 -0.81622 3 N 1 S Ryd( 3S) 0.00100 1.51661 4 N 1 S Ryd( 4S) 0.00003 3.90279 5 N 1 px Val( 2p) 1.35128 -0.49132 6 N 1 px Ryd( 3p) 0.00048 0.78592 7 N 1 py Val( 2p) 1.34180 -0.48966 8 N 1 py Ryd( 3p) 0.00061 0.80142 9 N 1 pz Val( 2p) 1.34969 -0.48995 10 N 1 pz Ryd( 3p) 0.00060 0.80493 11 N 1 dxy Ryd( 3d) 0.00082 1.89637 12 N 1 dxz Ryd( 3d) 0.00094 1.95950 13 N 1 dyz Ryd( 3d) 0.00078 1.84053 14 N 1 dx2y2 Ryd( 3d) 0.00091 2.09180 15 N 1 dz2 Ryd( 3d) 0.00095 2.08553 16 C 2 S Cor( 1S) 1.99946 -10.28951 17 C 2 S Val( 2S) 1.11158 -0.47377 18 C 2 S Ryd( 3S) 0.00117 1.11091 19 C 2 S Ryd( 4S) 0.00002 4.13710 20 C 2 px Val( 2p) 0.98838 -0.27740 21 C 2 px Ryd( 3p) 0.00304 0.45117 22 C 2 py Val( 2p) 1.21387 -0.29485 23 C 2 py Ryd( 3p) 0.00308 0.50589 24 C 2 pz Val( 2p) 1.16472 -0.29069 25 C 2 pz Ryd( 3p) 0.00308 0.49407 26 C 2 dxy Ryd( 3d) 0.00062 1.99420 27 C 2 dxz Ryd( 3d) 0.00087 2.06672 28 C 2 dyz Ryd( 3d) 0.00047 1.98522 29 C 2 dx2y2 Ryd( 3d) 0.00095 2.24651 30 C 2 dz2 Ryd( 3d) 0.00083 2.24771 31 H 3 S Val( 1S) 0.73010 -0.09189 32 H 3 S Ryd( 2S) 0.00058 0.47973 33 H 3 px Ryd( 2p) 0.00006 2.12312 34 H 3 py Ryd( 2p) 0.00039 2.83038 35 H 3 pz Ryd( 2p) 0.00005 2.15548 36 H 4 S Val( 1S) 0.72511 -0.08819 37 H 4 S Ryd( 2S) 0.00055 0.47396 38 H 4 px Ryd( 2p) 0.00033 2.62537 39 H 4 py Ryd( 2p) 0.00008 2.23357 40 H 4 pz Ryd( 2p) 0.00009 2.25982 41 H 5 S Val( 1S) 0.73251 -0.09408 42 H 5 S Ryd( 2S) 0.00058 0.47720 43 H 5 px Ryd( 2p) 0.00006 2.12766 44 H 5 py Ryd( 2p) 0.00007 2.20465 45 H 5 pz Ryd( 2p) 0.00038 2.77516 46 C 6 S Cor( 1S) 1.99939 -10.36052 47 C 6 S Val( 2S) 1.01814 -0.45914 48 C 6 S Ryd( 3S) 0.00457 1.04921 49 C 6 S Ryd( 4S) 0.00008 4.14403 50 C 6 px Val( 2p) 0.67557 -0.26021 51 C 6 px Ryd( 3p) 0.00604 0.44329 52 C 6 py Val( 2p) 1.12689 -0.30088 53 C 6 py Ryd( 3p) 0.00345 0.54261 54 C 6 pz Val( 2p) 1.06459 -0.28895 55 C 6 pz Ryd( 3p) 0.00471 0.56296 56 C 6 dxy Ryd( 3d) 0.00161 1.95412 57 C 6 dxz Ryd( 3d) 0.00176 2.00691 58 C 6 dyz Ryd( 3d) 0.00088 1.93991 59 C 6 dx2y2 Ryd( 3d) 0.00228 2.17266 60 C 6 dz2 Ryd( 3d) 0.00159 2.26658 61 H 7 S Val( 1S) 0.74922 -0.09726 62 H 7 S Ryd( 2S) 0.00120 0.46590 63 H 7 px Ryd( 2p) 0.00004 2.15524 64 H 7 py Ryd( 2p) 0.00047 2.81673 65 H 7 pz Ryd( 2p) 0.00006 2.24698 66 H 8 S Val( 1S) 0.76102 -0.11531 67 H 8 S Ryd( 2S) 0.00098 0.45766 68 H 8 px Ryd( 2p) 0.00006 2.15290 69 H 8 py Ryd( 2p) 0.00007 2.23019 70 H 8 pz Ryd( 2p) 0.00045 2.79298 71 C 9 S Cor( 1S) 1.99946 -10.28744 72 C 9 S Val( 2S) 1.11197 -0.47223 73 C 9 S Ryd( 3S) 0.00128 1.10860 74 C 9 S Ryd( 4S) 0.00002 4.13894 75 C 9 px Val( 2p) 1.29135 -0.30019 76 C 9 px Ryd( 3p) 0.00357 0.52141 77 C 9 py Val( 2p) 0.79553 -0.26066 78 C 9 py Ryd( 3p) 0.00344 0.39874 79 C 9 pz Val( 2p) 1.28036 -0.29830 80 C 9 pz Ryd( 3p) 0.00314 0.52804 81 C 9 dxy Ryd( 3d) 0.00045 2.04592 82 C 9 dxz Ryd( 3d) 0.00062 2.15878 83 C 9 dyz Ryd( 3d) 0.00038 1.98053 84 C 9 dx2y2 Ryd( 3d) 0.00129 2.13307 85 C 9 dz2 Ryd( 3d) 0.00100 2.22501 86 H 10 S Val( 1S) 0.72688 -0.08818 87 H 10 S Ryd( 2S) 0.00050 0.47607 88 H 10 px Ryd( 2p) 0.00027 2.64456 89 H 10 py Ryd( 2p) 0.00012 2.19509 90 H 10 pz Ryd( 2p) 0.00010 2.27709 91 H 11 S Val( 1S) 0.72710 -0.08703 92 H 11 S Ryd( 2S) 0.00139 0.48943 93 H 11 px Ryd( 2p) 0.00025 2.58339 94 H 11 py Ryd( 2p) 0.00013 2.20104 95 H 11 pz Ryd( 2p) 0.00014 2.33813 96 H 12 S Val( 1S) 0.73692 -0.09746 97 H 12 S Ryd( 2S) 0.00053 0.47596 98 H 12 px Ryd( 2p) 0.00006 2.16945 99 H 12 py Ryd( 2p) 0.00010 2.14503 100 H 12 pz Ryd( 2p) 0.00035 2.78413 101 C 13 S Cor( 1S) 1.99946 -10.28105 102 C 13 S Val( 2S) 1.11564 -0.46697 103 C 13 S Ryd( 3S) 0.00133 1.11953 104 C 13 S Ryd( 4S) 0.00002 4.14321 105 C 13 px Val( 2p) 1.29232 -0.29196 106 C 13 px Ryd( 3p) 0.00333 0.53696 107 C 13 py Val( 2p) 1.25132 -0.28973 108 C 13 py Ryd( 3p) 0.00318 0.52484 109 C 13 pz Val( 2p) 0.81765 -0.25643 110 C 13 pz Ryd( 3p) 0.00343 0.41670 111 C 13 dxy Ryd( 3d) 0.00050 2.08134 112 C 13 dxz Ryd( 3d) 0.00057 2.13942 113 C 13 dyz Ryd( 3d) 0.00047 1.94870 114 C 13 dx2y2 Ryd( 3d) 0.00085 2.29384 115 C 13 dz2 Ryd( 3d) 0.00133 2.11058 116 H 14 S Val( 1S) 0.73334 -0.08689 117 H 14 S Ryd( 2S) 0.00050 0.48621 118 H 14 px Ryd( 2p) 0.00006 2.18257 119 H 14 py Ryd( 2p) 0.00038 2.83589 120 H 14 pz Ryd( 2p) 0.00006 2.11120 121 H 15 S Val( 1S) 0.71597 -0.06910 122 H 15 S Ryd( 2S) 0.00104 0.50177 123 H 15 px Ryd( 2p) 0.00030 2.63805 124 H 15 py Ryd( 2p) 0.00007 2.25289 125 H 15 pz Ryd( 2p) 0.00015 2.27296 126 H 16 S Val( 1S) 0.73254 -0.08632 127 H 16 S Ryd( 2S) 0.00050 0.48130 128 H 16 px Ryd( 2p) 0.00026 2.61503 129 H 16 py Ryd( 2p) 0.00010 2.27825 130 H 16 pz Ryd( 2p) 0.00014 2.23345 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 -0.48111 136 O 17 px Ryd( 3p) 0.00198 0.91812 137 O 17 py Val( 2p) 1.70578 -0.47969 138 O 17 py Ryd( 3p) 0.00195 0.95883 139 O 17 pz Val( 2p) 1.75513 -0.49428 140 O 17 pz Ryd( 3p) 0.00132 0.92662 141 O 17 dxy Ryd( 3d) 0.00080 2.19804 142 O 17 dxz Ryd( 3d) 0.00133 2.18978 143 O 17 dyz Ryd( 3d) 0.00152 2.16345 144 O 17 dx2y2 Ryd( 3d) 0.00045 2.00751 145 O 17 dz2 Ryd( 3d) 0.00203 1.87005 146 H 18 S Val( 1S) 0.47551 -0.01571 147 H 18 S Ryd( 2S) 0.00097 0.45391 148 H 18 px Ryd( 2p) 0.00087 2.32536 149 H 18 py Ryd( 2p) 0.00100 2.51100 150 H 18 pz Ryd( 2p) 0.00091 2.40340 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.32160 1.99949 5.31497 0.00714 7.32160 C 2 -0.49214 1.99946 4.47855 0.01414 6.49214 H 3 0.26882 0.00000 0.73010 0.00108 0.73118 H 4 0.27385 0.00000 0.72511 0.00105 0.72615 H 5 0.26640 0.00000 0.73251 0.00109 0.73360 C 6 0.08846 1.99939 3.88520 0.02695 5.91154 H 7 0.24902 0.00000 0.74922 0.00177 0.75098 H 8 0.23743 0.00000 0.76102 0.00156 0.76257 C 9 -0.49384 1.99946 4.47920 0.01518 6.49384 H 10 0.27212 0.00000 0.72688 0.00099 0.72788 H 11 0.27099 0.00000 0.72710 0.00190 0.72901 H 12 0.26204 0.00000 0.73692 0.00104 0.73796 C 13 -0.49141 1.99946 4.47694 0.01501 6.49141 H 14 0.26565 0.00000 0.73334 0.00101 0.73435 H 15 0.28246 0.00000 0.71597 0.00156 0.71754 H 16 0.26645 0.00000 0.73254 0.00100 0.73355 O 17 -0.72546 1.99981 6.71322 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.27)2p( 4.04) C 2 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 7 1S( 0.75) H 8 1S( 0.76) 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( 0.74) C 13 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.72) 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 49.69153 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. (1.98454) BD ( 1) N 1 - C 2 ( 65.93%) 0.8120* N 1 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 0.3323 -0.0002 0.4273 -0.0002 -0.0092 -0.0123 -0.0060 -0.0076 0.0025 ( 34.07%) 0.5837* C 2 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 -0.3417 -0.0153 -0.4366 -0.0200 -0.0208 -0.0265 -0.0135 -0.0163 0.0056 2. (1.98195) BD ( 1) N 1 - C 6 ( 67.28%) 0.8202* N 1 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 -0.3146 0.0015 -0.3437 0.0026 -0.0092 -0.0105 0.0043 0.0088 -0.0045 ( 32.72%) 0.5720* C 6 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 0.3815 0.0037 -0.0247 -0.0249 0.0101 0.0185 -0.0102 3. (1.98524) BD ( 1) N 1 - C 9 ( 65.94%) 0.8120* N 1 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 -0.0731 -0.0001 -0.0007 0.0003 -0.0027 -0.0153 -0.0088 ( 34.06%) 0.5836* C 9 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 0.0679 0.0033 -0.0002 -0.0002 -0.0052 -0.0345 -0.0199 4. (1.98442) BD ( 1) N 1 - C 13 ( 66.41%) 0.8149* N 1 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 -0.2248 0.0001 0.8328 0.0007 0.0007 -0.0020 -0.0074 -0.0009 0.0157 ( 33.59%) 0.5796* C 13 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 0.2282 0.0105 -0.8598 -0.0363 0.0005 -0.0027 -0.0174 -0.0022 0.0365 5. (1.99060) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.0445 0.0224 0.8542 -0.0047 -0.0634 0.0135 0.0052 -0.0001 0.0049 0.0188 0.0109 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 -0.0004 6. (1.99029) BD ( 1) C 2 - H 4 ( 63.69%) 0.7981* C 2 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 0.2990 -0.0156 0.3648 -0.0193 -0.0122 -0.0148 0.0072 0.0086 -0.0033 ( 36.31%) 0.6025* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0057 -0.0070 7. (1.99084) BD ( 1) C 2 - H 5 ( 63.35%) 0.7959* C 2 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 -0.2503 0.0140 0.8187 -0.0009 -0.0015 0.0056 0.0125 0.0020 -0.0183 ( 36.65%) 0.6054* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0046 -0.0224 8. (1.98441) BD ( 1) C 6 - H 7 ( 62.92%) 0.7932* C 6 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 -0.1211 0.0167 -0.0051 0.0013 0.0077 0.0214 0.0092 ( 37.08%) 0.6089* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0233 0.0017 9. (1.99024) BD ( 1) C 6 - H 8 ( 62.33%) 0.7895* C 6 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 -0.2162 0.0248 0.8180 -0.0093 0.0006 -0.0025 0.0125 0.0032 -0.0217 ( 37.67%) 0.6137* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0010 0.0028 -0.0233 10. (1.99697) BD ( 1) C 6 - O 17 ( 33.90%) 0.5822* C 6 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 0.3347 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 -0.2699 -0.0071 -0.4222 -0.0002 0.0058 0.0233 0.0011 0.0135 0.0059 11. (1.99045) BD ( 1) C 9 - H 10 ( 63.61%) 0.7976* C 9 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 0.2890 0.0205 0.3422 -0.0085 -0.0085 -0.0140 0.0041 0.0141 -0.0052 ( 36.39%) 0.6032* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0115 -0.0082 12. (1.99098) BD ( 1) C 9 - H 11 ( 63.67%) 0.7980* C 9 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 0.2970 0.0201 0.4259 -0.0081 0.0082 0.0163 0.0053 0.0120 -0.0019 ( 36.33%) 0.6027* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0108 -0.0111 13. (1.99111) BD ( 1) C 9 - H 12 ( 63.13%) 0.7945* C 9 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 -0.1976 -0.0241 0.8343 -0.0119 -0.0002 0.0023 0.0054 -0.0002 -0.0224 ( 36.87%) 0.6072* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0095 -0.0209 14. (1.99083) BD ( 1) C 13 - H 14 ( 63.30%) 0.7956* C 13 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 -0.0380 -0.0261 -0.0022 0.0000 -0.0025 0.0195 0.0118 ( 36.70%) 0.6058* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0011 -0.0222 0.0056 15. (1.99057) BD ( 1) C 13 - H 15 ( 64.22%) 0.8014* C 13 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 0.2880 -0.0125 0.3776 0.0170 0.0122 0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0187 -0.0058 -0.0124 16. (1.99048) BD ( 1) C 13 - H 16 ( 63.32%) 0.7958* C 13 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 0.3618 -0.0128 0.3347 0.0201 -0.0150 -0.0098 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0077 -0.0127 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 0.6318 0.0164 -0.4383 0.0092 0.0049 -0.0036 -0.0224 -0.0099 0.0101 ( 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. (1.99949) CR ( 1) N 1 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 19. (1.99946) CR ( 1) C 2 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. (1.99939) CR ( 1) C 6 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 21. (1.99946) CR ( 1) C 9 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 22. (1.99946) CR ( 1) C 13 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 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 -0.2496 0.0063 0.6360 -0.0070 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 0.88( 0.12%) 0.0001 0.0360 0.0072 -0.0006 -0.5567 0.0087 0.6811 -0.0085 0.4727 -0.0063 -0.0147 0.0096 -0.0155 0.0019 -0.0251 26. (0.00128) RY*( 1) N 1 s( 52.82%)p 0.85( 44.92%)d 0.04( 2.25%) 0.0000 0.0011 0.7248 -0.0536 -0.0052 0.1561 0.0035 0.3968 0.0027 0.5170 -0.0038 -0.0704 0.1033 0.0827 -0.0084 27. (0.00087) RY*( 2) N 1 s( 19.06%)p 3.21( 61.25%)d 1.03( 19.69%) 0.0000 0.0005 0.4312 0.0678 -0.0070 -0.5722 0.0011 -0.5296 -0.0013 -0.0677 0.0306 -0.4097 0.0791 -0.1307 0.0695 28. (0.00068) RY*( 3) N 1 s( 5.72%)p 0.82( 4.67%)d15.67( 89.61%) 0.0000 0.0004 0.2373 0.0298 -0.0027 -0.1703 0.0010 -0.0526 -0.0031 -0.1221 -0.7454 0.4749 -0.3071 0.0443 0.1366 29. (0.00065) RY*( 4) N 1 s( 0.84%)p 0.52( 0.43%)d99.99( 98.73%) 0.0000 0.0004 0.0878 0.0263 -0.0023 0.0345 -0.0059 0.0517 -0.0054 -0.0203 0.2064 -0.2180 -0.9082 -0.0076 -0.2688 30. (0.00058) RY*( 5) N 1 s( 7.89%)p 0.76( 6.02%)d10.91( 86.09%) 0.0000 0.0014 0.2777 0.0422 0.0161 0.0781 0.0032 -0.1068 -0.0083 -0.2059 0.5679 0.5034 -0.1125 -0.1063 0.5109 31. (0.00055) RY*( 6) N 1 s( 1.28%)p 4.20( 5.38%)d72.75( 93.33%) 0.0000 0.0005 0.1132 0.0028 0.0064 0.0508 -0.0152 -0.2039 0.0097 0.0966 0.0765 0.3996 0.1169 -0.5796 -0.6467 32. (0.00042) RY*( 7) N 1 s( 3.07%)p 2.02( 6.19%)d29.61( 90.75%) 0.0000 0.0007 0.1448 0.0984 0.0043 -0.0757 0.0115 -0.1869 0.0139 -0.1444 0.1846 0.2528 0.1115 0.7765 -0.4406 33. (0.00029) RY*( 8) N 1 s( 8.99%)p 8.91( 80.11%)d 1.21( 10.90%) 0.0000 0.0019 0.2935 0.0614 -0.0040 0.1160 -0.0042 0.4050 0.0029 -0.7897 -0.0548 -0.1928 0.1572 -0.1374 -0.1588 34. (0.00020) RY*( 9) N 1 s( 2.56%)p34.98( 89.40%)d 3.15( 8.05%) 0.0000 0.0044 0.1596 0.0086 -0.0051 0.7671 0.0009 -0.5485 -0.0029 -0.0682 -0.1863 -0.1986 0.0007 0.0453 0.0656 35. (0.00001) RY*(10) N 1 s( 97.78%)p 0.02( 1.76%)d 0.00( 0.47%) 36. (0.00303) RY*( 1) C 2 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 0.0015 0.0103 -0.0168 -0.7665 0.0126 0.5562 -0.1500 0.1090 -0.0587 0.1401 0.2117 37. (0.00297) RY*( 2) C 2 s( 0.59%)p99.99( 89.70%)d16.47( 9.71%) 0.0000 0.0009 0.0768 0.0020 0.0184 0.5574 -0.0083 -0.4439 -0.0118 -0.6234 -0.0577 -0.0769 -0.0701 0.2286 -0.1752 38. (0.00116) RY*( 3) C 2 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7764 0.0071 0.0312 -0.5257 0.0183 -0.1793 0.0227 -0.2581 0.0807 0.0904 0.0660 0.0329 -0.0086 39. (0.00027) RY*( 4) C 2 s( 36.61%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 -0.0261 0.5883 -0.0135 0.3099 -0.0176 0.3966 0.0902 0.1094 0.0455 0.0955 -0.0439 40. (0.00003) RY*( 5) C 2 s( 0.89%)p10.26( 9.11%)d99.99( 90.00%) 41. (0.00002) RY*( 6) C 2 s( 2.05%)p 1.16( 2.38%)d46.64( 95.57%) 42. (0.00001) RY*( 7) C 2 s( 2.20%)p 0.13( 0.28%)d44.39( 97.53%) 43. (0.00001) RY*( 8) C 2 s( 1.73%)p 1.12( 1.94%)d55.53( 96.33%) 44. (0.00001) RY*( 9) C 2 s( 0.02%)p99.99( 6.83%)d99.99( 93.16%) 45. (0.00000) RY*(10) C 2 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 46. (0.00058) RY*( 1) H 3 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0429 -0.0325 0.0075 47. (0.00005) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 48. (0.00005) RY*( 3) H 3 s( 0.01%)p99.99( 99.99%) 49. (0.00000) RY*( 4) H 3 s( 0.22%)p99.99( 99.78%) 50. (0.00055) RY*( 1) H 4 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0367 0.0217 0.0297 51. (0.00005) RY*( 2) H 4 s( 0.02%)p99.99( 99.98%) 52. (0.00005) RY*( 3) H 4 s( 0.05%)p99.99( 99.95%) 53. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 54. (0.00058) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0299 0.0148 -0.0315 55. (0.00005) RY*( 2) H 5 s( 0.05%)p99.99( 99.95%) 56. (0.00005) RY*( 3) H 5 s( 0.01%)p 1.00( 99.99%) 57. (0.00000) RY*( 4) H 5 s( 0.20%)p99.99( 99.80%) 58. (0.00541) RY*( 1) C 6 s( 2.24%)p33.42( 74.79%)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 -0.3337 0.2207 59. (0.00513) RY*( 2) C 6 s( 31.44%)p 1.61( 50.65%)d 0.57( 17.92%) 0.0000 0.0113 0.5604 -0.0152 0.0094 0.0978 0.0433 0.0196 0.0259 -0.7028 0.1193 0.1327 0.1410 -0.3457 0.0890 60. (0.00280) RY*( 3) C 6 s( 5.81%)p14.27( 82.86%)d 1.95( 11.33%) 0.0000 0.0171 0.2373 -0.0383 0.0149 -0.4119 -0.0186 -0.8090 0.0344 0.0520 0.0776 0.0860 -0.0362 0.2218 0.2223 61. (0.00163) RY*( 4) C 6 s( 12.75%)p 1.30( 16.60%)d 5.54( 70.66%) 0.0000 0.0062 0.3527 -0.0550 0.0130 -0.0503 -0.0032 0.3033 0.0175 0.2663 -0.5556 0.3868 0.0028 0.1195 0.4837 62. (0.00103) RY*( 5) C 6 s( 39.50%)p 0.12( 4.87%)d 1.41( 55.63%) 0.0000 0.0065 0.6236 0.0785 0.0397 0.0924 0.0122 0.0578 0.0142 0.1868 -0.1338 -0.6018 -0.1303 0.2506 -0.3105 63. (0.00064) RY*( 6) C 6 s( 0.91%)p47.06( 42.63%)d62.33( 56.46%) 0.0000 0.0228 0.0677 -0.0629 0.0297 -0.5447 0.0077 0.2130 0.0116 0.2883 0.2137 -0.3430 0.0708 -0.5757 0.2547 64. (0.00011) RY*( 7) C 6 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.27%) 0.0000 0.0053 0.2257 0.5514 -0.0157 -0.2230 -0.0013 0.1245 -0.0101 0.2583 0.2715 0.4801 0.1821 0.0036 -0.4188 65. (0.00002) RY*( 8) C 6 s( 1.34%)p 7.61( 10.19%)d66.12( 88.48%) 66. (0.00001) RY*( 9) C 6 s( 0.77%)p 0.72( 0.56%)d99.99( 98.67%) 67. (0.00000) RY*(10) C 6 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.06%) 68. (0.00124) RY*( 1) H 7 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0425 -0.1156 0.0926 69. (0.00006) RY*( 2) H 7 s( 0.22%)p99.99( 99.78%) 70. (0.00003) RY*( 3) H 7 s( 1.48%)p66.74( 98.52%) 71. (0.00001) RY*( 4) H 7 s( 0.73%)p99.99( 99.27%) 72. (0.00100) RY*( 1) H 8 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0888 0.0323 -0.0918 73. (0.00008) RY*( 2) H 8 s( 0.18%)p99.99( 99.82%) 74. (0.00004) RY*( 3) H 8 s( 1.12%)p88.08( 98.88%) 75. (0.00001) RY*( 4) H 8 s( 0.49%)p99.99( 99.51%) 76. (0.00365) RY*( 1) C 9 s( 0.33%)p99.99( 92.97%)d20.34( 6.70%) 0.0000 -0.0032 0.0572 -0.0033 -0.0199 -0.8393 -0.0090 0.1896 0.0114 0.4345 0.2228 0.0414 -0.1141 0.0120 0.0499 77. (0.00306) RY*( 2) C 9 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0113 -0.0019 0.0096 0.4482 0.0010 0.0700 0.0177 0.8336 -0.1453 -0.0404 -0.2596 -0.0161 0.0919 78. (0.00152) RY*( 3) C 9 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.84%) 0.0000 -0.0069 0.7125 0.0046 0.0035 0.1056 -0.0475 0.6681 0.0026 -0.1185 -0.0814 -0.0176 0.0353 -0.0568 -0.0838 79. (0.00035) RY*( 4) C 9 s( 43.47%)p 1.08( 46.98%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 -0.0034 -0.0317 0.0316 -0.6791 -0.0023 0.0815 0.1408 0.0293 -0.0516 -0.2500 -0.0980 80. (0.00005) RY*( 5) C 9 s( 3.32%)p 2.50( 8.29%)d26.63( 88.39%) 81. (0.00002) RY*( 6) C 9 s( 1.85%)p 4.25( 7.88%)d48.66( 90.26%) 82. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.33%)d99.99( 99.66%) 83. (0.00001) RY*( 8) C 9 s( 2.07%)p 1.67( 3.45%)d45.62( 94.48%) 84. (0.00002) RY*( 9) C 9 s( 15.60%)p 0.05( 0.73%)d 5.37( 83.67%) 85. (0.00000) RY*(10) C 9 s( 82.54%)p 0.03( 2.23%)d 0.18( 15.24%) 86. (0.00050) RY*( 1) H 10 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0361 0.0182 0.0163 87. (0.00005) RY*( 2) H 10 s( 0.01%)p 1.00( 99.99%) 88. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 90. (0.00140) RY*( 1) H 11 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0407 0.0841 0.0091 91. (0.00006) RY*( 2) H 11 s( 0.77%)p99.99( 99.23%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.16%)p99.99( 99.84%) 94. (0.00053) RY*( 1) H 12 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0007 0.0154 -0.0349 95. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 12 s( 0.20%)p99.99( 99.80%) 98. (0.00335) RY*( 1) C 13 s( 0.31%)p99.99( 92.26%)d23.68( 7.43%) 0.0000 -0.0024 0.0558 -0.0037 -0.0169 -0.8251 0.0124 0.4482 -0.0033 0.2013 0.0134 0.2307 -0.1147 -0.0742 -0.0472 99. (0.00310) RY*( 2) C 13 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0122 0.0010 -0.0119 -0.4849 -0.0172 -0.7892 -0.0059 -0.2240 -0.0079 0.1535 0.1974 0.1257 0.1134 100. (0.00162) RY*( 3) C 13 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 0.0051 0.0632 0.0115 -0.2108 -0.0448 0.6373 -0.0064 -0.0789 -0.0265 0.0282 0.1059 101. (0.00031) RY*( 4) C 13 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 0.2007 0.0317 -0.6749 0.0275 0.0828 -0.1171 -0.0613 0.2319 102. (0.00004) RY*( 5) C 13 s( 8.51%)p 0.38( 3.27%)d10.37( 88.22%) 103. (0.00002) RY*( 6) C 13 s( 0.74%)p 9.02( 6.65%)d99.99( 92.61%) 104. (0.00002) RY*( 7) C 13 s( 0.02%)p99.99( 6.86%)d99.99( 93.13%) 105. (0.00001) RY*( 8) C 13 s( 2.74%)p 0.80( 2.20%)d34.75( 95.06%) 106. (0.00001) RY*( 9) C 13 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 107. (0.00000) RY*(10) C 13 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 108. (0.00051) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0010 -0.0334 0.0198 109. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 111. (0.00000) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 112. (0.00105) RY*( 1) H 15 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0693 0.0049 0.0830 113. (0.00007) RY*( 2) H 15 s( 1.13%)p87.15( 98.87%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00001) RY*( 4) H 15 s( 0.09%)p99.99( 99.91%) 116. (0.00050) RY*( 1) H 16 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0308 0.0074 0.0172 117. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.18%)p99.99( 99.82%) 120. (0.00185) RY*( 1) O 17 s( 3.04%)p29.33( 89.26%)d 2.53( 7.70%) 0.0000 -0.0007 0.1716 -0.0314 -0.0034 -0.2208 0.0050 0.7554 -0.0021 -0.5226 -0.1672 0.0845 0.0013 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 -0.3404 -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 0.0833 0.0025 0.1200 0.0000 0.0835 -0.0132 0.4134 -0.0758 0.0227 -0.0384 0.2184 -0.0558 123. (0.00006) RY*( 4) O 17 s( 5.04%)p16.85( 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%)d71.93( 95.90%) 126. (0.00000) RY*( 7) O 17 s( 2.07%)p 3.18( 6.59%)d44.09( 91.34%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p99.99( 4.38%)d99.99( 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%)p20.30( 0.90%)d99.99( 99.05%) 130. (0.00123) RY*( 1) H 18 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7404 -0.3945 0.5402 0.0649 131. (0.00081) RY*( 2) H 18 s( 21.72%)p 3.60( 78.28%) 0.0094 0.4660 0.1713 -0.4226 -0.7582 132. (0.00064) RY*( 3) H 18 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4471 0.7079 -0.1587 0.5233 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.01703) BD*( 1) N 1 - C 2 ( 34.07%) 0.5837* N 1 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 -0.3323 0.0002 -0.4273 0.0002 0.0092 0.0123 0.0060 0.0076 -0.0025 ( 65.93%) -0.8120* C 2 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 0.3417 0.0153 0.4366 0.0200 0.0208 0.0265 0.0135 0.0163 -0.0056 135. (0.08998) BD*( 1) N 1 - C 6 ( 32.72%) 0.5720* N 1 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 0.3146 -0.0015 0.3437 -0.0026 0.0092 0.0105 -0.0043 -0.0088 0.0045 ( 67.28%) -0.8202* C 6 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 -0.3815 -0.0037 0.0247 0.0249 -0.0101 -0.0185 0.0102 136. (0.01906) BD*( 1) N 1 - C 9 ( 34.06%) 0.5836* N 1 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 0.0731 0.0001 0.0007 -0.0003 0.0027 0.0153 0.0088 ( 65.94%) -0.8120* C 9 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 -0.0679 -0.0033 0.0002 0.0002 0.0052 0.0345 0.0199 137. (0.01841) BD*( 1) N 1 - C 13 ( 33.59%) 0.5796* N 1 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 0.2248 -0.0001 -0.8328 -0.0007 -0.0007 0.0020 0.0074 0.0009 -0.0157 ( 66.41%) -0.8149* C 13 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 -0.2282 -0.0105 0.8598 0.0363 -0.0005 0.0027 0.0174 0.0022 -0.0365 138. (0.00521) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.0445 -0.0224 -0.8542 0.0047 0.0634 -0.0135 -0.0052 0.0001 -0.0049 -0.0188 -0.0109 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0004 139. (0.00457) BD*( 1) C 2 - H 4 ( 36.31%) 0.6025* C 2 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 -0.2990 0.0156 -0.3648 0.0193 0.0122 0.0148 -0.0072 -0.0086 0.0033 ( 63.69%) -0.7981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0057 0.0070 140. (0.00514) BD*( 1) C 2 - H 5 ( 36.65%) 0.6054* C 2 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 0.2503 -0.0140 -0.8187 0.0009 0.0015 -0.0056 -0.0125 -0.0020 0.0183 ( 63.35%) -0.7959* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0046 0.0224 141. (0.02208) BD*( 1) C 6 - H 7 ( 37.08%) 0.6089* C 6 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 0.1211 -0.0167 0.0051 -0.0013 -0.0077 -0.0214 -0.0092 ( 62.92%) -0.7932* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0233 -0.0017 142. (0.01894) BD*( 1) C 6 - H 8 ( 37.67%) 0.6137* C 6 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 0.2162 -0.0248 -0.8180 0.0093 -0.0006 0.0025 -0.0125 -0.0032 0.0217 ( 62.33%) -0.7895* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0010 -0.0028 0.0233 143. (0.00724) BD*( 1) C 6 - O 17 ( 66.10%) 0.8130* C 6 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 0.3347 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 -0.2699 -0.0071 -0.4222 -0.0002 0.0058 0.0233 0.0011 0.0135 0.0059 144. (0.00477) BD*( 1) C 9 - H 10 ( 36.39%) 0.6032* C 9 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 -0.2890 -0.0205 -0.3422 0.0085 0.0085 0.0140 -0.0041 -0.0141 0.0052 ( 63.61%) -0.7976* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0115 0.0082 145. (0.00663) BD*( 1) C 9 - H 11 ( 36.33%) 0.6027* C 9 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 -0.2970 -0.0201 -0.4259 0.0081 -0.0082 -0.0163 -0.0053 -0.0120 0.0019 ( 63.67%) -0.7980* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0108 0.0111 146. (0.00504) BD*( 1) C 9 - H 12 ( 36.87%) 0.6072* C 9 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 0.1976 0.0241 -0.8343 0.0119 0.0002 -0.0023 -0.0054 0.0002 0.0224 ( 63.13%) -0.7945* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0095 0.0209 147. (0.00475) BD*( 1) C 13 - H 14 ( 36.70%) 0.6058* C 13 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 0.0380 0.0261 0.0022 0.0000 0.0025 -0.0195 -0.0118 ( 63.30%) -0.7956* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0011 0.0222 -0.0056 148. (0.00645) BD*( 1) C 13 - H 15 ( 35.78%) 0.5982* C 13 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 -0.2880 0.0125 -0.3776 -0.0170 -0.0122 -0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0187 0.0058 0.0124 149. (0.00457) BD*( 1) C 13 - H 16 ( 36.68%) 0.6056* C 13 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 -0.3618 0.0128 -0.3347 -0.0201 0.0150 0.0098 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0077 0.0127 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 -0.6318 -0.0164 0.4383 -0.0092 -0.0049 0.0036 0.0224 0.0099 -0.0101 ( 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 ======================================================================================== 2. BD ( 1) N 1 - C 6 113.3 336.2 -- -- -- 65.0 153.0 3.4 8. BD ( 1) C 6 - H 7 82.7 266.0 82.8 269.6 3.6 -- -- -- 9. BD ( 1) C 6 - H 8 166.7 97.2 166.6 83.1 3.3 -- -- -- 10. BD ( 1) C 6 - O 17 60.8 23.6 62.0 24.5 1.5 120.6 202.9 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) N 1 - C 2 / 77. RY*( 2) C 9 0.99 1.60 0.036 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) C 13 1.00 1.59 0.036 1. BD ( 1) N 1 - C 2 /136. BD*( 1) N 1 - C 9 0.68 0.98 0.023 1. BD ( 1) N 1 - C 2 /137. BD*( 1) N 1 - C 13 0.68 0.98 0.023 1. BD ( 1) N 1 - C 2 /143. BD*( 1) C 6 - O 17 1.68 1.06 0.038 1. BD ( 1) N 1 - C 2 /145. BD*( 1) C 9 - H 11 1.09 1.19 0.032 1. BD ( 1) N 1 - C 2 /148. BD*( 1) C 13 - H 15 1.01 1.21 0.031 2. BD ( 1) N 1 - C 6 / 37. RY*( 2) C 2 1.29 1.57 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 9 1.16 1.51 0.038 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 13 1.22 1.54 0.039 2. BD ( 1) N 1 - C 6 /121. RY*( 2) O 17 0.55 1.80 0.028 2. BD ( 1) N 1 - C 6 /136. BD*( 1) N 1 - C 9 0.55 0.95 0.020 2. BD ( 1) N 1 - C 6 /137. BD*( 1) N 1 - C 13 0.57 0.95 0.021 2. BD ( 1) N 1 - C 6 /139. BD*( 1) C 2 - H 4 1.18 1.16 0.033 2. BD ( 1) N 1 - C 6 /144. BD*( 1) C 9 - H 10 1.23 1.16 0.034 2. BD ( 1) N 1 - C 6 /149. BD*( 1) C 13 - H 16 1.19 1.16 0.033 3. BD ( 1) N 1 - C 9 / 36. RY*( 1) C 2 1.06 1.61 0.037 3. BD ( 1) N 1 - C 9 / 60. RY*( 3) C 6 1.13 1.69 0.039 3. BD ( 1) N 1 - C 9 / 99. RY*( 2) C 13 0.92 1.59 0.034 3. BD ( 1) N 1 - C 9 /134. BD*( 1) N 1 - C 2 0.65 0.98 0.023 3. BD ( 1) N 1 - C 9 /137. BD*( 1) N 1 - C 13 0.67 0.98 0.023 3. BD ( 1) N 1 - C 9 /138. BD*( 1) C 2 - H 3 1.11 1.18 0.032 3. BD ( 1) N 1 - C 9 /141. BD*( 1) C 6 - H 7 0.64 1.19 0.025 3. BD ( 1) N 1 - C 9 /147. BD*( 1) C 13 - H 14 1.05 1.19 0.032 4. BD ( 1) N 1 - C 13 / 36. RY*( 1) C 2 0.86 1.60 0.033 4. BD ( 1) N 1 - C 13 / 58. RY*( 1) C 6 0.77 1.78 0.033 4. BD ( 1) N 1 - C 13 / 77. RY*( 2) C 9 0.93 1.60 0.034 4. BD ( 1) N 1 - C 13 /134. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 13 /136. BD*( 1) N 1 - C 9 0.67 0.97 0.023 4. BD ( 1) N 1 - C 13 /140. BD*( 1) C 2 - H 5 1.14 1.18 0.033 4. BD ( 1) N 1 - C 13 /142. BD*( 1) C 6 - H 8 0.77 1.16 0.027 4. BD ( 1) N 1 - C 13 /146. BD*( 1) C 9 - H 12 1.15 1.17 0.033 5. BD ( 1) C 2 - H 3 /136. BD*( 1) N 1 - C 9 2.73 0.78 0.041 6. BD ( 1) C 2 - H 4 /135. BD*( 1) N 1 - C 6 2.59 0.73 0.040 7. BD ( 1) C 2 - H 5 /137. BD*( 1) N 1 - C 13 2.69 0.78 0.041 8. BD ( 1) C 6 - H 7 /120. RY*( 1) O 17 1.02 1.73 0.038 8. BD ( 1) C 6 - H 7 /136. BD*( 1) N 1 - C 9 2.58 0.79 0.040 8. BD ( 1) C 6 - H 7 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 9. BD ( 1) C 6 - H 8 /120. RY*( 1) O 17 0.51 1.74 0.027 9. BD ( 1) C 6 - H 8 /137. BD*( 1) N 1 - C 13 2.32 0.80 0.039 10. BD ( 1) C 6 - O 17 /134. BD*( 1) N 1 - C 2 0.97 1.14 0.030 11. BD ( 1) C 9 - H 10 /135. BD*( 1) N 1 - C 6 2.70 0.73 0.040 12. BD ( 1) C 9 - H 11 /134. BD*( 1) N 1 - C 2 2.76 0.78 0.042 13. BD ( 1) C 9 - H 12 /137. BD*( 1) N 1 - C 13 2.66 0.78 0.041 14. BD ( 1) C 13 - H 14 /136. BD*( 1) N 1 - C 9 2.67 0.77 0.041 15. BD ( 1) C 13 - H 15 /134. BD*( 1) N 1 - C 2 2.75 0.77 0.041 16. BD ( 1) C 13 - H 16 /135. BD*( 1) N 1 - C 6 2.62 0.72 0.040 17. BD ( 1) O 17 - H 18 / 58. RY*( 1) C 6 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 59. RY*( 2) C 6 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /135. BD*( 1) N 1 - C 6 0.51 0.93 0.020 17. BD ( 1) O 17 - H 18 /141. BD*( 1) C 6 - H 7 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /142. BD*( 1) C 6 - H 8 0.63 1.17 0.024 18. CR ( 1) N 1 / 38. RY*( 3) C 2 0.78 15.38 0.098 18. CR ( 1) N 1 / 78. RY*( 3) C 9 0.89 15.31 0.104 18. CR ( 1) N 1 /100. RY*( 3) C 13 0.85 15.33 0.102 19. CR ( 1) C 2 / 46. RY*( 1) H 3 0.53 10.77 0.068 19. CR ( 1) C 2 / 50. RY*( 1) H 4 0.54 10.76 0.068 19. CR ( 1) C 2 / 54. RY*( 1) H 5 0.52 10.76 0.067 20. CR ( 1) C 6 / 34. RY*( 9) N 1 0.54 11.21 0.069 20. CR ( 1) C 6 /143. BD*( 1) C 6 - O 17 0.52 10.51 0.066 20. CR ( 1) C 6 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 21. CR ( 1) C 9 / 86. RY*( 1) H 10 0.54 10.76 0.068 21. CR ( 1) C 9 / 90. RY*( 1) H 11 0.57 10.79 0.070 21. CR ( 1) C 9 / 94. RY*( 1) H 12 0.51 10.76 0.066 22. CR ( 1) C 13 / 33. RY*( 8) N 1 0.78 11.24 0.084 22. CR ( 1) C 13 /108. RY*( 1) H 14 0.52 10.76 0.067 22. CR ( 1) C 13 /112. RY*( 1) H 15 0.61 10.80 0.073 22. CR ( 1) C 13 /116. RY*( 1) H 16 0.52 10.76 0.067 23. CR ( 1) O 17 / 58. RY*( 1) C 6 0.89 20.04 0.119 23. CR ( 1) O 17 / 59. RY*( 2) C 6 0.59 20.18 0.097 23. CR ( 1) O 17 / 60. RY*( 3) C 6 0.91 19.94 0.121 24. LP ( 1) O 17 / 58. RY*( 1) C 6 0.89 1.64 0.034 24. LP ( 1) O 17 / 59. RY*( 2) C 6 0.66 1.78 0.031 24. LP ( 1) O 17 / 60. RY*( 3) C 6 0.71 1.54 0.030 24. LP ( 1) O 17 / 61. RY*( 4) C 6 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 /141. BD*( 1) C 6 - H 7 1.21 1.04 0.032 24. LP ( 1) O 17 /142. BD*( 1) C 6 - H 8 3.97 1.02 0.057 25. LP ( 2) O 17 / 58. RY*( 1) C 6 0.69 1.37 0.028 25. LP ( 2) O 17 / 59. RY*( 2) C 6 0.70 1.51 0.030 25. LP ( 2) O 17 / 63. RY*( 6) C 6 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) N 1 - C 2 0.58 0.56 0.016 25. LP ( 2) O 17 /135. BD*( 1) N 1 - C 6 18.95 0.51 0.088 25. LP ( 2) O 17 /141. BD*( 1) C 6 - H 7 2.97 0.77 0.043 25. LP ( 2) O 17 /142. BD*( 1) C 6 - H 8 0.83 0.75 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) N 1 - C 2 1.98454 -0.90894 143(v),145(v),148(v),99(v) 77(v),136(g),137(g) 2. BD ( 1) N 1 - C 6 1.98195 -0.87681 37(v),144(v),98(v),149(v) 139(v),76(v),137(g),136(g) 121(v) 3. BD ( 1) N 1 - C 9 1.98524 -0.90701 60(v),138(v),36(v),147(v) 99(v),137(g),134(g),141(v) 4. BD ( 1) N 1 - C 13 1.98442 -0.89990 146(v),140(v),77(v),36(v) 58(v),142(v),136(g),134(g) 5. BD ( 1) C 2 - H 3 1.99060 -0.71000 136(v) 6. BD ( 1) C 2 - H 4 1.99029 -0.70908 135(v) 7. BD ( 1) C 2 - H 5 1.99084 -0.71067 137(v) 8. BD ( 1) C 6 - H 7 1.98441 -0.71933 136(v),150(v),120(v) 9. BD ( 1) C 6 - H 8 1.99024 -0.73185 137(v),120(v) 10. BD ( 1) C 6 - O 17 1.99697 -1.06960 134(v) 11. BD ( 1) C 9 - H 10 1.99045 -0.70834 135(v) 12. BD ( 1) C 9 - H 11 1.99098 -0.70876 134(v) 13. BD ( 1) C 9 - H 12 1.99111 -0.71044 137(v) 14. BD ( 1) C 13 - H 14 1.99083 -0.70257 136(v) 15. BD ( 1) C 13 - H 15 1.99057 -0.69941 134(v) 16. BD ( 1) C 13 - H 16 1.99048 -0.70346 135(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90664 141(v),58(v),59(v),142(v) 135(v) 18. CR ( 1) N 1 1.99949 -14.46991 78(v),100(v),38(v) 19. CR ( 1) C 2 1.99946 -10.28936 50(v),46(v),54(v) 20. CR ( 1) C 6 1.99939 -10.36049 34(v),150(v),143(g) 21. CR ( 1) C 9 1.99946 -10.28732 90(v),86(v),94(v) 22. CR ( 1) C 13 1.99946 -10.28092 33(v),112(v),116(v),108(v) 23. CR ( 1) O 17 1.99981 -19.16070 60(v),58(v),59(v) 24. LP ( 1) O 17 1.97912 -0.76071 142(v),141(v),58(v),61(v) 60(v),59(v),132(v) 25. LP ( 2) O 17 1.90253 -0.48927 135(v),141(v),131(v),130(v) 63(v),142(v),59(v),58(v) 134(r) 26. RY*( 1) N 1 0.00128 1.23613 27. RY*( 2) N 1 0.00087 1.22364 28. RY*( 3) N 1 0.00068 1.71555 29. RY*( 4) N 1 0.00065 1.77918 30. RY*( 5) N 1 0.00058 2.04191 31. RY*( 6) N 1 0.00055 2.11018 32. RY*( 7) N 1 0.00042 1.94869 33. RY*( 8) N 1 0.00029 0.96154 34. RY*( 9) N 1 0.00020 0.84703 35. RY*( 10) N 1 0.00001 3.81427 36. RY*( 1) C 2 0.00303 0.69892 37. RY*( 2) C 2 0.00297 0.69440 38. RY*( 3) C 2 0.00116 0.91444 39. RY*( 4) C 2 0.00027 0.85740 40. RY*( 5) C 2 0.00003 1.92791 41. RY*( 6) C 2 0.00002 2.03091 42. RY*( 7) C 2 0.00001 2.12205 43. RY*( 8) C 2 0.00001 1.95686 44. RY*( 9) C 2 0.00001 2.14390 45. RY*( 10) C 2 0.00000 3.86123 46. RY*( 1) H 3 0.00058 0.47824 47. RY*( 2) H 3 0.00005 2.16891 48. RY*( 3) H 3 0.00005 2.16816 49. RY*( 4) H 3 0.00000 2.76830 50. RY*( 1) H 4 0.00055 0.46953 51. RY*( 2) H 4 0.00005 2.17334 52. RY*( 3) H 4 0.00005 2.17096 53. RY*( 4) H 4 0.00000 2.77378 54. RY*( 1) H 5 0.00058 0.47413 55. RY*( 2) H 5 0.00005 2.17198 56. RY*( 3) H 5 0.00005 2.16499 57. RY*( 4) H 5 0.00000 2.76850 58. RY*( 1) C 6 0.00541 0.87669 59. RY*( 2) C 6 0.00513 1.01620 60. RY*( 3) C 6 0.00280 0.78206 61. RY*( 4) C 6 0.00163 1.69188 62. RY*( 5) C 6 0.00103 1.61621 63. RY*( 6) C 6 0.00064 1.34884 64. RY*( 7) C 6 0.00011 2.44970 65. RY*( 8) C 6 0.00002 1.90132 66. RY*( 9) C 6 0.00001 1.96864 67. RY*( 10) C 6 0.00000 3.38874 68. RY*( 1) H 7 0.00124 0.49079 69. RY*( 2) H 7 0.00006 2.17436 70. RY*( 3) H 7 0.00003 2.26205 71. RY*( 4) H 7 0.00001 2.75024 72. RY*( 1) H 8 0.00100 0.47104 73. RY*( 2) H 8 0.00008 2.13097 74. RY*( 3) H 8 0.00004 2.26086 75. RY*( 4) H 8 0.00001 2.76411 76. RY*( 1) C 9 0.00365 0.63239 77. RY*( 2) C 9 0.00306 0.69558 78. RY*( 3) C 9 0.00152 0.84232 79. RY*( 4) C 9 0.00035 0.93834 80. RY*( 5) C 9 0.00005 2.03145 81. RY*( 6) C 9 0.00002 1.88949 82. RY*( 7) C 9 0.00001 2.11935 83. RY*( 8) C 9 0.00001 2.00855 84. RY*( 9) C 9 0.00002 2.42655 85. RY*( 10) C 9 0.00000 3.62327 86. RY*( 1) H 10 0.00050 0.47117 87. RY*( 2) H 10 0.00005 2.16747 88. RY*( 3) H 10 0.00006 2.17393 89. RY*( 4) H 10 0.00000 2.77516 90. RY*( 1) H 11 0.00140 0.50188 91. RY*( 2) H 11 0.00006 2.17612 92. RY*( 3) H 11 0.00005 2.16895 93. RY*( 4) H 11 0.00000 2.75923 94. RY*( 1) H 12 0.00053 0.47121 95. RY*( 2) H 12 0.00006 2.16610 96. RY*( 3) H 12 0.00005 2.15228 97. RY*( 4) H 12 0.00001 2.77998 98. RY*( 1) C 13 0.00335 0.66764 99. RY*( 2) C 13 0.00310 0.68273 100. RY*( 3) C 13 0.00162 0.86322 101. RY*( 4) C 13 0.00031 0.96029 102. RY*( 5) C 13 0.00004 2.12487 103. RY*( 6) C 13 0.00002 1.95571 104. RY*( 7) C 13 0.00002 1.83862 105. RY*( 8) C 13 0.00001 2.25873 106. RY*( 9) C 13 0.00001 2.13421 107. RY*( 10) C 13 0.00000 3.79728 108. RY*( 1) H 14 0.00051 0.48205 109. RY*( 2) H 14 0.00006 2.18104 110. RY*( 3) H 14 0.00005 2.16631 111. RY*( 4) H 14 0.00000 2.78152 112. RY*( 1) H 15 0.00105 0.52370 113. RY*( 2) H 15 0.00007 2.19408 114. RY*( 3) H 15 0.00005 2.18585 115. RY*( 4) H 15 0.00001 2.75635 116. RY*( 1) H 16 0.00050 0.47668 117. RY*( 2) H 16 0.00006 2.17355 118. RY*( 3) H 16 0.00005 2.16354 119. RY*( 4) H 16 0.00000 2.78925 120. RY*( 1) O 17 0.00185 1.01104 121. RY*( 2) O 17 0.00125 0.92552 122. RY*( 3) O 17 0.00015 1.39478 123. RY*( 4) O 17 0.00006 1.01346 124. RY*( 5) O 17 0.00000 3.53815 125. RY*( 6) O 17 0.00001 2.20034 126. RY*( 7) O 17 0.00000 2.09330 127. RY*( 8) O 17 0.00001 1.87004 128. RY*( 9) O 17 0.00001 1.90236 129. RY*( 10) O 17 0.00000 2.12951 130. RY*( 1) H 18 0.00123 1.27872 131. RY*( 2) H 18 0.00081 1.83484 132. RY*( 3) H 18 0.00064 1.84278 133. RY*( 4) H 18 0.00001 2.71618 134. BD*( 1) N 1 - C 2 0.01703 0.07162 135. BD*( 1) N 1 - C 6 0.08998 0.01918 136. BD*( 1) N 1 - C 9 0.01906 0.07150 137. BD*( 1) N 1 - C 13 0.01841 0.07061 138. BD*( 1) C 2 - H 3 0.00521 0.27739 139. BD*( 1) C 2 - H 4 0.00457 0.28031 140. BD*( 1) C 2 - H 5 0.00514 0.27585 141. BD*( 1) C 6 - H 7 0.02208 0.27801 142. BD*( 1) C 6 - H 8 0.01894 0.26425 143. BD*( 1) C 6 - O 17 0.00724 0.14642 144. BD*( 1) C 9 - H 10 0.00477 0.28049 145. BD*( 1) C 9 - H 11 0.00663 0.28332 146. BD*( 1) C 9 - H 12 0.00504 0.27345 147. BD*( 1) C 13 - H 14 0.00475 0.28339 148. BD*( 1) C 13 - H 15 0.00645 0.29788 149. BD*( 1) C 13 - H 16 0.00457 0.28447 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\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\09 -Mar-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\kyh1 2_N(CH3)3(CH2OH)_MO_6-31G\\1,1\N,0,0.40009111,-0.009674,0.00219409\C,0 ,1.57092622,0.57051949,-0.74209865\H,0,1.53623915,1.65832215,-0.670805 66\H,0,2.49274516,0.2020041,-0.29161117\H,0,1.52196931,0.26178351,-1.7 8713465\C,0,-0.90506686,0.56632534,-0.61084923\H,0,-0.82894601,1.64774 994,-0.47278573\H,0,-0.87352045,0.31595048,-1.6755067\C,0,0.40108735,- 1.50914019,-0.1189292\H,0,1.32368104,-1.89751045,0.31257624\H,0,-0.456 35692,-1.90341782,0.42438428\H,0,0.3451122,-1.78155641,-1.17413681\C,0 ,0.46518516,0.38063503,1.45863435\H,0,0.52424583,1.46731782,1.52869199 \H,0,-0.43711099,0.02337215,1.95215195\H,0,1.35250974,-0.07088893,1.90 247724\O,0,-2.00465417,0.08675359,0.05833602\H,0,-2.45676372,-0.599475 26,-0.4508913\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3947122\RMSD =5.216e-09\Dipole=0.5791063,-0.3100093,-0.5239667\Quadrupole=0.9146457 ,-0.2968078,-0.6178379,2.1035497,2.2619094,0.2386775\PG=C01 [X(C4H12N1 O1)]\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 53.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Mar 9 16:04:09 2015.