Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88983/Gau-12069.inp" -scrdir="/home/scan-user-1/run/88983/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12070. 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 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6627195.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- [N(CH3)3(CH2OH)]+ MOs --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.40113 1.50745 -0.14063 H -0.45607 1.90938 0.39749 H 1.32395 1.9022 0.28458 H 0.3445 1.76507 -1.19954 C -0.9049 -0.57496 -0.60281 H -0.87329 -0.33994 -1.6709 H -0.82859 -1.65425 -0.4493 C 1.57104 -0.58144 -0.73355 H 2.49302 -0.2046 -0.29036 H 1.53769 -1.66798 -0.64369 H 1.52076 -0.29052 -1.78363 C 0.46473 -0.35944 1.46397 H -0.43922 0.00245 1.95103 H 0.52695 -1.44483 1.5494 H 1.35016 0.10088 1.90248 N 0.40033 0.00986 0.00211 O -2.00461 -0.0861 0.05945 H -2.45736 0.59224 -0.45975 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401125 1.507450 -0.140630 2 1 0 -0.456070 1.909381 0.397495 3 1 0 1.323949 1.902200 0.284581 4 1 0 0.344502 1.765068 -1.199537 5 6 0 -0.904898 -0.574963 -0.602812 6 1 0 -0.873285 -0.339942 -1.670902 7 1 0 -0.828589 -1.654248 -0.449298 8 6 0 1.571041 -0.581441 -0.733550 9 1 0 2.493022 -0.204597 -0.290360 10 1 0 1.537689 -1.667975 -0.643688 11 1 0 1.520761 -0.290523 -1.783633 12 6 0 0.464731 -0.359439 1.463968 13 1 0 -0.439215 0.002447 1.951035 14 1 0 0.526947 -1.444830 1.549402 15 1 0 1.350159 0.100878 1.902476 16 7 0 0.400334 0.009862 0.002108 17 8 0 -2.004606 -0.086097 0.059446 18 1 0 -2.457357 0.592243 -0.459749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088995 0.000000 3 H 1.090062 1.783612 0.000000 4 H 1.091265 1.792276 1.783460 0.000000 5 C 2.501150 2.715515 3.448414 2.718975 0.000000 6 H 2.716379 3.084118 3.698507 2.477147 1.094098 7 H 3.406436 3.681750 4.221412 3.691981 1.092816 8 C 2.466521 3.404796 2.695573 2.688428 2.479397 9 H 2.707316 3.693128 2.477071 3.053247 3.432297 10 H 3.410011 4.225709 3.695066 3.676744 2.676299 11 H 2.680625 3.674882 3.020642 2.439304 2.712760 12 C 2.462530 2.670728 2.691509 3.409141 2.488758 13 H 2.710400 2.459709 3.081376 3.694205 2.659398 14 H 3.404114 3.680210 3.665732 4.230058 2.727430 15 H 2.655821 2.966161 2.421369 3.661059 3.437806 16 N 1.504375 2.120833 2.124570 2.127866 1.552926 17 O 2.892570 2.548366 3.883721 3.245020 1.373657 18 H 3.018337 2.544576 4.070417 3.126215 1.947554 6 7 8 9 10 6 H 0.000000 7 H 1.794913 0.000000 8 C 2.629008 2.643849 0.000000 9 H 3.640912 3.627651 1.090174 0.000000 10 H 2.937965 2.374289 1.090754 1.782969 0.000000 11 H 2.397209 3.026490 1.090795 1.783967 1.788054 12 C 3.408530 2.647602 2.470282 2.686189 2.702910 13 H 3.663888 2.942422 3.404270 3.696585 3.664839 14 H 3.681275 2.424074 2.654702 2.964516 2.425084 15 H 4.231673 3.654894 2.731846 2.491582 3.105955 16 N 2.131532 2.117376 1.503790 2.123882 2.127384 17 O 2.082889 2.025076 3.695870 4.512767 3.942663 18 H 2.201169 2.774837 4.204818 5.016962 4.593780 11 12 13 14 15 11 H 0.000000 12 C 3.415679 0.000000 13 H 4.227893 1.088721 0.000000 14 H 3.664588 1.090524 1.785886 0.000000 15 H 3.710754 1.090029 1.792737 1.786491 0.000000 16 N 2.129426 1.509161 2.122078 2.127505 2.126464 17 O 3.983333 2.853949 2.456908 3.236493 3.832253 18 H 4.284550 3.625601 3.198849 4.134299 4.507629 16 17 18 16 N 0.000000 17 O 2.407536 0.000000 18 H 2.952775 0.966795 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 0.401125 1.507450 -0.140630 2 1 0 -0.456070 1.909381 0.397495 3 1 0 1.323949 1.902200 0.284581 4 1 0 0.344502 1.765068 -1.199537 5 6 0 -0.904898 -0.574963 -0.602812 6 1 0 -0.873285 -0.339942 -1.670902 7 1 0 -0.828589 -1.654248 -0.449298 8 6 0 1.571041 -0.581441 -0.733550 9 1 0 2.493022 -0.204597 -0.290360 10 1 0 1.537689 -1.667975 -0.643688 11 1 0 1.520761 -0.290523 -1.783633 12 6 0 0.464731 -0.359439 1.463968 13 1 0 -0.439215 0.002447 1.951035 14 1 0 0.526947 -1.444830 1.549402 15 1 0 1.350159 0.100878 1.902476 16 7 0 0.400334 0.009862 0.002108 17 8 0 -2.004606 -0.086097 0.059446 18 1 0 -2.457357 0.592243 -0.459749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525130 2.6804021 2.6735496 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 284.9012476524 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=65943271. 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) = -289.394714375 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 -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40417 -1.24403 -1.17539 -0.92492 -0.91949 Alpha occ. eigenvalues -- -0.90386 -0.80328 -0.73458 -0.70801 -0.69722 Alpha occ. eigenvalues -- -0.66944 -0.63566 -0.60343 -0.59481 -0.58363 Alpha occ. eigenvalues -- -0.57759 -0.57475 -0.57241 -0.52931 -0.48762 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06801 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05043 -0.02873 -0.02501 -0.01879 -0.01201 Alpha virt. eigenvalues -- 0.00026 0.00602 0.01059 0.02301 0.03741 Alpha virt. eigenvalues -- 0.04676 0.07485 0.29051 0.29679 0.30071 Alpha virt. eigenvalues -- 0.31336 0.33230 0.37271 0.42204 0.43049 Alpha virt. eigenvalues -- 0.46487 0.53802 0.54797 0.56260 0.58430 Alpha virt. eigenvalues -- 0.59622 0.62392 0.64453 0.66462 0.66786 Alpha virt. eigenvalues -- 0.68396 0.69451 0.70824 0.72210 0.73162 Alpha virt. eigenvalues -- 0.74011 0.74219 0.75658 0.77510 0.78097 Alpha virt. eigenvalues -- 0.83386 0.89922 0.99102 1.03814 1.06058 Alpha virt. eigenvalues -- 1.19278 1.26008 1.26801 1.27809 1.30656 Alpha virt. eigenvalues -- 1.31473 1.42935 1.43195 1.55163 1.60229 Alpha virt. eigenvalues -- 1.60797 1.62958 1.63718 1.64985 1.65630 Alpha virt. eigenvalues -- 1.68964 1.69920 1.72332 1.82406 1.82531 Alpha virt. eigenvalues -- 1.83678 1.85789 1.86331 1.87876 1.89290 Alpha virt. eigenvalues -- 1.90833 1.91280 1.91712 1.93143 1.93509 Alpha virt. eigenvalues -- 2.05322 2.11106 2.11945 2.14353 2.20437 Alpha virt. eigenvalues -- 2.22425 2.23111 2.27108 2.39899 2.40665 Alpha virt. eigenvalues -- 2.41751 2.44849 2.45109 2.46135 2.47686 Alpha virt. eigenvalues -- 2.48935 2.50536 2.53000 2.63699 2.66913 Alpha virt. eigenvalues -- 2.68460 2.70210 2.73449 2.74429 2.74803 Alpha virt. eigenvalues -- 2.76840 2.81849 2.97621 3.03961 3.04958 Alpha virt. eigenvalues -- 3.06837 3.21018 3.22191 3.22351 3.23887 Alpha virt. eigenvalues -- 3.25583 3.28284 3.31120 3.33357 3.79777 Alpha virt. eigenvalues -- 3.98782 4.31198 4.33470 4.34006 4.34744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41093 1 1 C 1S 0.00001 0.00000 -0.00018 -0.00275 0.99298 2 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 3 2PX -0.00003 0.00000 0.00014 -0.00010 0.00000 4 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 5 2PZ 0.00001 0.00002 0.00007 0.00007 0.00004 6 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 7 3PX 0.00001 0.00005 -0.00122 0.00103 0.00002 8 3PY -0.00003 0.00009 -0.00083 -0.00076 0.00126 9 3PZ 0.00004 0.00000 -0.00055 -0.00071 -0.00013 10 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 11 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 12 4ZZ 0.00003 0.00002 -0.00017 -0.00012 -0.00881 13 4XY 0.00002 -0.00001 0.00008 -0.00009 0.00000 14 4XZ 0.00000 0.00000 0.00002 -0.00003 0.00000 15 4YZ 0.00000 -0.00003 0.00002 0.00005 0.00001 16 2 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 17 2S -0.00010 -0.00001 -0.00040 0.00061 0.00253 18 3PX -0.00001 -0.00001 0.00006 0.00002 -0.00014 19 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 20 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 21 3 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 22 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 23 3PX 0.00001 0.00001 -0.00003 -0.00006 0.00015 24 3PY 0.00000 0.00005 -0.00001 0.00004 0.00000 25 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 26 4 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 27 2S 0.00006 -0.00004 -0.00045 -0.00049 0.00247 28 3PX -0.00001 0.00000 0.00008 -0.00007 -0.00001 29 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 30 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 31 5 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 32 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 33 2PX -0.00029 0.00017 0.00012 -0.00006 -0.00004 34 2PY 0.00006 0.00009 0.00066 0.00002 -0.00014 35 2PZ 0.00021 0.00010 0.00068 0.00003 0.00004 36 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 37 3PX 0.00092 -0.00007 -0.00156 0.00163 0.00001 38 3PY -0.00003 0.00006 -0.00068 -0.00058 0.00165 39 3PZ -0.00092 0.00011 -0.00113 -0.00080 -0.00001 40 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 41 4YY 0.00002 0.00004 -0.00864 -0.00014 -0.00007 42 4ZZ 0.00008 0.00005 -0.00859 -0.00015 -0.00015 43 4XY -0.00002 0.00010 -0.00019 0.00001 0.00007 44 4XZ -0.00006 0.00010 -0.00020 0.00002 -0.00002 45 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 46 6 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 47 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 48 3PX -0.00001 -0.00004 0.00007 -0.00008 0.00001 49 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00011 50 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 51 7 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 52 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 53 3PX 0.00004 -0.00004 0.00008 -0.00009 0.00000 54 3PY -0.00005 -0.00003 -0.00006 0.00002 0.00003 55 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 56 8 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00258 57 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 58 2PX 0.00000 -0.00022 0.00011 -0.00071 0.00000 59 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 60 2PZ -0.00004 0.00014 0.00004 0.00040 0.00001 61 3S -0.00044 -0.00008 0.00138 -0.01581 0.00157 62 3PX 0.00036 0.00002 -0.00102 0.00111 -0.00019 63 3PY 0.00006 0.00000 -0.00039 -0.00045 0.00140 64 3PZ 0.00003 -0.00001 -0.00044 -0.00055 -0.00006 65 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 66 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 67 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 68 4XY 0.00000 -0.00009 0.00002 0.00005 -0.00008 69 4XZ 0.00002 -0.00011 0.00002 0.00007 -0.00001 70 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 71 9 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 72 2S -0.00011 -0.00004 0.00050 0.00238 -0.00040 73 3PX 0.00000 0.00005 -0.00002 0.00010 0.00002 74 3PY 0.00000 -0.00001 0.00000 0.00010 -0.00009 75 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 76 10 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 77 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 78 3PX -0.00001 0.00004 0.00006 -0.00006 0.00001 79 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 80 3PZ -0.00001 -0.00002 0.00003 0.00005 0.00000 81 11 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 82 2S 0.00002 -0.00004 -0.00049 0.00249 -0.00043 83 3PX -0.00001 0.00004 0.00007 -0.00007 0.00000 84 3PY -0.00001 -0.00001 0.00003 0.00007 -0.00008 85 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 86 12 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00074 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 0.00006 0.00008 0.00005 -0.00014 90 2PZ -0.00001 -0.00026 0.00008 0.00008 0.00001 91 3S 0.00029 -0.00025 0.00171 0.00155 0.00153 92 3PX -0.00016 0.00006 -0.00121 0.00104 -0.00005 93 3PY 0.00019 0.00000 -0.00061 -0.00048 0.00141 94 3PZ 0.00028 0.00009 -0.00085 -0.00087 -0.00023 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 -0.00004 0.00026 -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 0.00001 0.00003 -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 0.00003 -0.00002 104 3PY 0.00002 -0.00001 0.00005 -0.00001 -0.00009 105 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 106 14 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 107 2S 0.00014 -0.00003 -0.00055 -0.00044 0.00056 108 3PX -0.00001 0.00000 0.00009 -0.00006 0.00000 109 3PY 0.00000 -0.00003 0.00001 0.00001 0.00002 110 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 111 15 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 112 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 113 3PX 0.00002 0.00001 -0.00003 -0.00006 0.00002 114 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 115 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 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 0.18874 124 3PZ 0.00000 0.00000 0.00000 0.20149 125 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 126 4YY -0.00669 0.00000 0.00000 0.00000 -0.00009 127 4ZZ -0.00644 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 -0.00586 -0.00007 0.00011 0.00004 134 2PY -0.00013 -0.00020 0.00012 0.00001 0.00000 135 2PZ 0.00006 0.00004 0.00001 0.00019 0.00000 136 3S -0.00033 -0.00350 -0.00017 -0.00012 0.00000 137 3PX -0.01946 -0.02384 -0.00027 0.00043 0.00079 138 3PY -0.00081 -0.00089 0.00125 0.00002 0.00002 139 3PZ 0.00033 0.00020 0.00002 0.00150 0.00000 140 4XX -0.00010 0.00034 0.00000 0.00000 0.00001 141 4YY -0.00005 -0.00006 0.00000 0.00000 0.00000 142 4ZZ 0.00016 0.00012 0.00001 0.00000 0.00000 143 4XY -0.00001 -0.00001 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 -0.00029 -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 0.00156 127 4ZZ -0.00016 0.00149 128 4XY 0.00000 0.00000 0.00107 129 4XZ 0.00000 0.00000 0.00000 0.00115 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 0.62595 134 2PY 0.00000 0.00000 0.00000 0.69622 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70611 136 3S -0.03921 0.42871 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.18630 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21860 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22697 140 4XX -0.00053 -0.00037 0.00000 0.00000 0.00000 141 4YY -0.00044 -0.00377 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00633 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 0.01823 0.04465 0.02796 147 2S 0.00037 -0.00623 0.00452 0.01235 0.00760 148 3PX -0.00010 0.00122 0.00027 0.00313 0.00119 149 3PY -0.00027 0.00361 0.00284 -0.00039 0.00328 150 3PZ -0.00019 0.00242 0.00092 0.00307 -0.00011 136 137 138 139 140 136 3S 0.71552 137 3PX 0.00000 0.23302 138 3PY 0.00000 0.00000 0.28205 139 3PZ 0.00000 0.00000 0.00000 0.29256 140 4XX -0.00093 0.00000 0.00000 0.00000 0.00092 141 4YY -0.00527 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.01763 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 0.01400 0.04649 0.03551 -0.00158 147 2S -0.03456 0.00551 0.02186 0.01609 -0.00121 148 3PX 0.00049 0.00158 0.00150 0.00049 -0.00001 149 3PY 0.00232 0.00128 0.00039 0.00156 -0.00013 150 3PZ 0.00247 0.00015 0.00129 0.00111 -0.00004 141 142 143 144 145 141 4YY 0.00063 142 4ZZ 0.00000 0.00309 143 4XY 0.00000 0.00000 0.00066 144 4XZ 0.00000 0.00000 0.00000 0.00135 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 146 18 H 1S 0.00132 0.00233 0.00012 0.00039 0.00302 147 2S 0.00141 0.00214 -0.00001 0.00005 0.00030 148 3PX 0.00001 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 150 3PZ 0.00005 0.00004 0.00000 -0.00001 -0.00002 146 147 148 149 150 146 18 H 1S 0.20484 147 2S 0.05971 0.04941 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00135 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00100 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69350 3 2PX 0.76699 4 2PY 0.56742 5 2PZ 0.76024 6 3S 0.60597 7 3PX 0.36040 8 3PY 0.12003 9 3PZ 0.34236 10 4XX -0.00845 11 4YY -0.00110 12 4ZZ -0.00771 13 4XY 0.00631 14 4XZ 0.00549 15 4YZ 0.00512 16 2 H 1S 0.52466 17 2S 0.28118 18 3PX 0.00588 19 3PY 0.00251 20 3PZ 0.00365 21 3 H 1S 0.52475 22 2S 0.27898 23 3PX 0.00624 24 3PY 0.00253 25 3PZ 0.00309 26 4 H 1S 0.52683 27 2S 0.29059 28 3PX 0.00232 29 3PY 0.00199 30 3PZ 0.00751 31 5 C 1S 1.99218 32 2S 0.70328 33 2PX 0.56214 34 2PY 0.73304 35 2PZ 0.71240 36 3S 0.48662 37 3PX 0.09300 38 3PY 0.27886 39 3PZ 0.22084 40 4XX 0.00598 41 4YY -0.00308 42 4ZZ -0.00246 43 4XY 0.01460 44 4XZ 0.01627 45 4YZ 0.00619 46 6 H 1S 0.53554 47 2S 0.29269 48 3PX 0.00128 49 3PY 0.00206 50 3PZ 0.00810 51 7 H 1S 0.53484 52 2S 0.27939 53 3PX 0.00105 54 3PY 0.00818 55 3PZ 0.00184 56 8 C 1S 1.99207 57 2S 0.69367 58 2PX 0.64394 59 2PY 0.73440 60 2PZ 0.71675 61 3S 0.60571 62 3PX 0.20792 63 3PY 0.31387 64 3PZ 0.29163 65 4XX -0.00576 66 4YY -0.00676 67 4ZZ -0.00733 68 4XY 0.00652 69 4XZ 0.00881 70 4YZ 0.00417 71 9 H 1S 0.52452 72 2S 0.27955 73 3PX 0.00647 74 3PY 0.00266 75 3PZ 0.00278 76 10 H 1S 0.52560 77 2S 0.28176 78 3PX 0.00177 79 3PY 0.00809 80 3PZ 0.00206 81 11 H 1S 0.52617 82 2S 0.28458 83 3PX 0.00175 84 3PY 0.00242 85 3PZ 0.00772 86 12 C 1S 1.99208 87 2S 0.69438 88 2PX 0.77111 89 2PY 0.75118 90 2PZ 0.57067 91 3S 0.60791 92 3PX 0.35300 93 3PY 0.33368 94 3PZ 0.12946 95 4XX -0.00828 96 4YY -0.00692 97 4ZZ -0.00249 98 4XY 0.00437 99 4XZ 0.00734 100 4YZ 0.00533 101 13 H 1S 0.52185 102 2S 0.26502 103 3PX 0.00660 104 3PY 0.00269 105 3PZ 0.00292 106 14 H 1S 0.52653 107 2S 0.28609 108 3PX 0.00235 109 3PY 0.00796 110 3PZ 0.00156 111 15 H 1S 0.52614 112 2S 0.28511 113 3PX 0.00595 114 3PY 0.00310 115 3PZ 0.00282 116 16 N 1S 1.99181 117 2S 0.78156 118 2PX 0.82649 119 2PY 0.81902 120 2PZ 0.82323 121 3S 0.89039 122 3PX 0.41251 123 3PY 0.41517 124 3PZ 0.42259 125 4XX -0.00364 126 4YY -0.00228 127 4ZZ -0.00282 128 4XY 0.00961 129 4XZ 0.01023 130 4YZ 0.00911 131 17 O 1S 1.99240 132 2S 0.89613 133 2PX 0.92149 134 2PY 0.99936 135 2PZ 1.01280 136 3S 0.97697 137 3PX 0.50582 138 3PY 0.57608 139 3PZ 0.60468 140 4XX 0.00322 141 4YY -0.00689 142 4ZZ -0.00993 143 4XY 0.00272 144 4XZ 0.00747 145 4YZ 0.00598 146 18 H 1S 0.48410 147 2S 0.12165 148 3PX 0.01145 149 3PY 0.01619 150 3PZ 0.01216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942822 0.386649 0.392141 0.387530 -0.033158 -0.005388 2 H 0.386649 0.498251 -0.021877 -0.023886 -0.003736 0.000186 3 H 0.392141 -0.021877 0.493683 -0.023199 0.003678 -0.000040 4 H 0.387530 -0.023886 -0.023199 0.514732 -0.002094 0.003609 5 C -0.033158 -0.003736 0.003678 -0.002094 4.734002 0.386322 6 H -0.005388 0.000186 -0.000040 0.003609 0.386322 0.556265 7 H 0.004594 0.000224 -0.000144 -0.000034 0.402656 -0.033467 8 C -0.042077 0.004097 -0.002649 -0.003142 -0.035607 0.000303 9 H -0.003458 -0.000053 0.002957 -0.000343 0.002801 -0.000069 10 H 0.004069 -0.000187 0.000011 0.000003 -0.002567 -0.000729 11 H -0.003071 0.000035 -0.000386 0.003250 -0.003346 0.003957 12 C -0.046613 -0.002796 -0.003375 0.003934 -0.039810 0.004335 13 H -0.003002 0.003208 -0.000304 0.000012 -0.005828 0.000341 14 H 0.003875 0.000043 0.000018 -0.000202 -0.002216 -0.000023 15 H -0.003234 -0.000544 0.003398 0.000050 0.003543 -0.000158 16 N 0.225071 -0.032502 -0.028500 -0.030449 0.165927 -0.039465 17 O -0.000066 0.010572 0.000204 -0.000482 0.274755 -0.025097 18 H 0.001966 0.000196 -0.000018 -0.000044 -0.025473 -0.011222 7 8 9 10 11 12 1 C 0.004594 -0.042077 -0.003458 0.004069 -0.003071 -0.046613 2 H 0.000224 0.004097 -0.000053 -0.000187 0.000035 -0.002796 3 H -0.000144 -0.002649 0.002957 0.000011 -0.000386 -0.003375 4 H -0.000034 -0.003142 -0.000343 0.000003 0.003250 0.003934 5 C 0.402656 -0.035607 0.002801 -0.002567 -0.003346 -0.039810 6 H -0.033467 0.000303 -0.000069 -0.000729 0.003957 0.004335 7 H 0.530590 -0.000481 -0.000247 0.004616 -0.000401 -0.004788 8 C -0.000481 4.920434 0.391289 0.389734 0.389127 -0.043565 9 H -0.000247 0.391289 0.496922 -0.023152 -0.023207 -0.002415 10 H 0.004616 0.389734 -0.023152 0.501432 -0.023633 -0.003448 11 H -0.000401 0.389127 -0.023207 -0.023633 0.506243 0.003940 12 C -0.004788 -0.043565 -0.002415 -0.003448 0.003940 4.938376 13 H -0.000244 0.003707 0.000005 0.000018 -0.000181 0.389109 14 H 0.003707 -0.002733 -0.000519 0.003278 0.000044 0.389073 15 H -0.000042 -0.003263 0.003075 -0.000320 -0.000010 0.391130 16 N -0.048988 0.232403 -0.027532 -0.029907 -0.029727 0.234247 17 O -0.037703 0.002110 -0.000081 0.000045 0.000027 -0.004552 18 H 0.005452 -0.000082 0.000003 0.000004 -0.000013 0.000029 13 14 15 16 17 18 1 C -0.003002 0.003875 -0.003234 0.225071 -0.000066 0.001966 2 H 0.003208 0.000043 -0.000544 -0.032502 0.010572 0.000196 3 H -0.000304 0.000018 0.003398 -0.028500 0.000204 -0.000018 4 H 0.000012 -0.000202 0.000050 -0.030449 -0.000482 -0.000044 5 C -0.005828 -0.002216 0.003543 0.165927 0.274755 -0.025473 6 H 0.000341 -0.000023 -0.000158 -0.039465 -0.025097 -0.011222 7 H -0.000244 0.003707 -0.000042 -0.048988 -0.037703 0.005452 8 C 0.003707 -0.002733 -0.003263 0.232403 0.002110 -0.000082 9 H 0.000005 -0.000519 0.003075 -0.027532 -0.000081 0.000003 10 H 0.000018 0.003278 -0.000320 -0.029907 0.000045 0.000004 11 H -0.000181 0.000044 -0.000010 -0.029727 0.000027 -0.000013 12 C 0.389109 0.389073 0.391130 0.234247 -0.004552 0.000029 13 H 0.473925 -0.021535 -0.022298 -0.028648 0.011081 -0.000291 14 H -0.021535 0.506221 -0.024016 -0.030295 -0.000235 0.000003 15 H -0.022298 -0.024016 0.505049 -0.029298 0.000072 -0.000005 16 N -0.028648 -0.030295 -0.029298 6.962687 -0.062540 0.000485 17 O 0.011081 -0.000235 0.000072 -0.062540 8.022612 0.297580 18 H -0.000291 0.000003 -0.000005 0.000485 0.297580 0.376983 Mulliken charges: 1 1 C -0.208649 2 H 0.182120 3 H 0.184402 4 H 0.170754 5 C 0.180152 6 H 0.160341 7 H 0.174698 8 C -0.199603 9 H 0.184024 10 H 0.180734 11 H 0.177354 12 C -0.202812 13 H 0.200926 14 H 0.175513 15 H 0.176871 16 N -0.402969 17 O -0.488303 18 H 0.354447 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328626 5 C 0.515191 8 C 0.342509 12 C 0.350498 16 N -0.402969 17 O -0.133856 Electronic spatial extent (au): = 608.4989 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4703 Y= 0.7687 Z= -1.3439 Tot= 2.1351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4104 YY= -30.0571 ZZ= -30.4704 XY= -2.7856 XZ= 3.0835 YZ= -0.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2356 YY= -0.4111 ZZ= -0.8244 XY= -2.7856 XZ= 3.0835 YZ= -0.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8512 YYY= 1.2017 ZZZ= 0.5369 XYY= -1.6276 XXY= 7.6388 XXZ= -7.9568 XZZ= -0.8312 YZZ= -0.3274 YYZ= -0.6427 XYZ= 1.4905 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.1970 YYYY= -175.2685 ZZZZ= -175.8118 XXXY= -22.6692 XXXZ= 16.5330 YYYX= -1.2902 YYYZ= -1.1497 ZZZX= 2.0152 ZZZY= -3.1582 XXYY= -82.0485 XXZZ= -82.7178 YYZZ= -62.6751 XXYZ= 1.0080 YYXZ= 1.2617 ZZXY= -1.6059 N-N= 2.849012476524D+02 E-N=-1.231888839648D+03 KE= 2.866398823992D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351307 29.027821 2 O -14.637521 21.960085 3 O -10.470732 15.888912 4 O -10.412720 15.883938 5 O -10.410932 15.883881 6 O -10.404169 15.883930 7 O -1.244032 2.354227 8 O -1.175389 1.984298 9 O -0.924917 1.422214 10 O -0.919486 1.421176 11 O -0.903856 1.626873 12 O -0.803280 1.580033 13 O -0.734581 1.536251 14 O -0.708010 1.244418 15 O -0.697224 1.266294 16 O -0.669436 1.337545 17 O -0.635656 1.333461 18 O -0.603426 1.141690 19 O -0.594814 1.253062 20 O -0.583628 1.358525 21 O -0.577587 1.185293 22 O -0.574754 1.226427 23 O -0.572410 1.231411 24 O -0.529313 2.014226 25 O -0.487617 2.273948 26 V -0.124581 1.110421 27 V -0.097220 1.335584 28 V -0.068007 1.407851 29 V -0.064440 1.358215 30 V -0.061549 1.744162 31 V -0.050430 1.450326 32 V -0.028730 1.350442 33 V -0.025013 1.389908 34 V -0.018787 1.510860 35 V -0.012009 1.087668 36 V 0.000258 1.313437 37 V 0.006016 1.107215 38 V 0.010585 1.312269 39 V 0.023014 1.304549 40 V 0.037405 1.155996 41 V 0.046757 1.134862 42 V 0.074846 1.979359 43 V 0.290506 1.712234 44 V 0.296794 1.832807 45 V 0.300707 1.837040 46 V 0.313359 1.716013 47 V 0.332300 2.454061 48 V 0.372712 2.480298 49 V 0.422044 1.879970 50 V 0.430486 1.803946 51 V 0.464874 1.872954 52 V 0.538023 2.608739 53 V 0.547973 2.598157 54 V 0.562599 2.770188 55 V 0.584300 2.218999 56 V 0.596220 2.353428 57 V 0.623922 2.256082 58 V 0.644526 2.399730 59 V 0.664618 2.330156 60 V 0.667859 2.389717 61 V 0.683964 2.185574 62 V 0.694510 2.308389 63 V 0.708245 2.312320 64 V 0.722096 2.208045 65 V 0.731620 2.518634 66 V 0.740111 2.493352 67 V 0.742193 2.438897 68 V 0.756576 2.544525 69 V 0.775104 2.530852 70 V 0.780965 2.531431 71 V 0.833861 2.829774 72 V 0.899218 3.144035 73 V 0.991024 2.654021 74 V 1.038145 2.401806 75 V 1.060581 2.419519 76 V 1.192784 2.555361 77 V 1.260083 2.474021 78 V 1.268011 2.489099 79 V 1.278095 2.570152 80 V 1.306555 2.570075 81 V 1.314726 2.585987 82 V 1.429352 2.723968 83 V 1.431954 2.726963 84 V 1.551626 3.181497 85 V 1.602285 3.020013 86 V 1.607965 3.091539 87 V 1.629585 3.177585 88 V 1.637177 3.129208 89 V 1.649847 3.208882 90 V 1.656302 2.980071 91 V 1.689640 3.234503 92 V 1.699195 3.461017 93 V 1.723318 3.260272 94 V 1.824059 2.909555 95 V 1.825310 3.008247 96 V 1.836782 2.913493 97 V 1.857892 3.309532 98 V 1.863314 3.238591 99 V 1.878763 3.248947 100 V 1.892900 3.426482 101 V 1.908326 3.284861 102 V 1.912800 3.223654 103 V 1.917118 3.302959 104 V 1.931430 3.176675 105 V 1.935086 3.317016 106 V 2.053221 3.506950 107 V 2.111059 3.442134 108 V 2.119455 3.458700 109 V 2.143534 3.476763 110 V 2.204368 3.392876 111 V 2.224254 3.407111 112 V 2.231108 3.434830 113 V 2.271085 3.528708 114 V 2.398991 3.662788 115 V 2.406648 3.749556 116 V 2.417509 3.647145 117 V 2.448488 3.594518 118 V 2.451091 3.622980 119 V 2.461349 3.714896 120 V 2.476861 3.641018 121 V 2.489350 3.755127 122 V 2.505360 3.878116 123 V 2.529999 3.877118 124 V 2.636988 4.285683 125 V 2.669130 3.798083 126 V 2.684603 3.958940 127 V 2.702098 3.960241 128 V 2.734486 4.104949 129 V 2.744287 4.158697 130 V 2.748030 4.175810 131 V 2.768399 4.277864 132 V 2.818489 4.288446 133 V 2.976207 4.922302 134 V 3.039606 4.970262 135 V 3.049577 4.958497 136 V 3.068373 5.016355 137 V 3.210176 5.058685 138 V 3.221913 5.098846 139 V 3.223515 5.207827 140 V 3.238867 5.190131 141 V 3.255831 5.142304 142 V 3.282836 5.636574 143 V 3.311202 5.195998 144 V 3.333568 5.347993 145 V 3.797774 9.892724 146 V 3.987824 10.414183 147 V 4.311978 10.166111 148 V 4.334695 10.115968 149 V 4.340059 10.137069 150 V 4.347439 10.183766 Total kinetic energy from orbitals= 2.866398823992D+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)]+ MOs Storage needed: 68640 in NPA, 90789 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28745 2 C 1 S Val( 2S) 1.11197 -0.47223 3 C 1 S Ryd( 3S) 0.00128 1.10843 4 C 1 S Ryd( 4S) 0.00002 4.13897 5 C 1 px Val( 2p) 1.29135 -0.30018 6 C 1 px Ryd( 3p) 0.00357 0.52139 7 C 1 py Val( 2p) 0.79692 -0.26076 8 C 1 py Ryd( 3p) 0.00344 0.39901 9 C 1 pz Val( 2p) 1.27902 -0.29819 10 C 1 pz Ryd( 3p) 0.00314 0.52773 11 C 1 dxy Ryd( 3d) 0.00047 2.05271 12 C 1 dxz Ryd( 3d) 0.00061 2.15198 13 C 1 dyz Ryd( 3d) 0.00038 1.97618 14 C 1 dx2y2 Ryd( 3d) 0.00128 2.12967 15 C 1 dz2 Ryd( 3d) 0.00101 2.23264 16 H 2 S Val( 1S) 0.72708 -0.08702 17 H 2 S Ryd( 2S) 0.00139 0.48944 18 H 2 px Ryd( 2p) 0.00025 2.58308 19 H 2 py Ryd( 2p) 0.00013 2.20496 20 H 2 pz Ryd( 2p) 0.00013 2.33439 21 H 3 S Val( 1S) 0.72689 -0.08817 22 H 3 S Ryd( 2S) 0.00050 0.47611 23 H 3 px Ryd( 2p) 0.00027 2.64473 24 H 3 py Ryd( 2p) 0.00012 2.19832 25 H 3 pz Ryd( 2p) 0.00010 2.27376 26 H 4 S Val( 1S) 0.73688 -0.09743 27 H 4 S Ryd( 2S) 0.00053 0.47586 28 H 4 px Ryd( 2p) 0.00006 2.16952 29 H 4 py Ryd( 2p) 0.00010 2.14029 30 H 4 pz Ryd( 2p) 0.00035 2.78882 31 C 5 S Cor( 1S) 1.99939 -10.36053 32 C 5 S Val( 2S) 1.01817 -0.45915 33 C 5 S Ryd( 3S) 0.00457 1.04926 34 C 5 S Ryd( 4S) 0.00008 4.14404 35 C 5 px Val( 2p) 0.67557 -0.26023 36 C 5 px Ryd( 3p) 0.00604 0.44338 37 C 5 py Val( 2p) 1.12193 -0.30050 38 C 5 py Ryd( 3p) 0.00341 0.54036 39 C 5 pz Val( 2p) 1.06952 -0.28931 40 C 5 pz Ryd( 3p) 0.00474 0.56522 41 C 5 dxy Ryd( 3d) 0.00163 1.95675 42 C 5 dxz Ryd( 3d) 0.00174 2.00422 43 C 5 dyz Ryd( 3d) 0.00087 1.93836 44 C 5 dx2y2 Ryd( 3d) 0.00228 2.16935 45 C 5 dz2 Ryd( 3d) 0.00159 2.27152 46 H 6 S Val( 1S) 0.76101 -0.11527 47 H 6 S Ryd( 2S) 0.00098 0.45764 48 H 6 px Ryd( 2p) 0.00006 2.15304 49 H 6 py Ryd( 2p) 0.00007 2.22684 50 H 6 pz Ryd( 2p) 0.00045 2.79645 51 H 7 S Val( 1S) 0.74923 -0.09722 52 H 7 S Ryd( 2S) 0.00120 0.46584 53 H 7 px Ryd( 2p) 0.00004 2.15525 54 H 7 py Ryd( 2p) 0.00047 2.81496 55 H 7 pz Ryd( 2p) 0.00007 2.24891 56 C 8 S Cor( 1S) 1.99946 -10.28951 57 C 8 S Val( 2S) 1.11157 -0.47377 58 C 8 S Ryd( 3S) 0.00117 1.11078 59 C 8 S Ryd( 4S) 0.00002 4.13716 60 C 8 px Val( 2p) 0.98853 -0.27738 61 C 8 px Ryd( 3p) 0.00304 0.45126 62 C 8 py Val( 2p) 1.21099 -0.29465 63 C 8 py Ryd( 3p) 0.00309 0.50502 64 C 8 pz Val( 2p) 1.16750 -0.29089 65 C 8 pz Ryd( 3p) 0.00308 0.49481 66 C 8 dxy Ryd( 3d) 0.00064 1.99976 67 C 8 dxz Ryd( 3d) 0.00086 2.06111 68 C 8 dyz Ryd( 3d) 0.00046 1.98010 69 C 8 dx2y2 Ryd( 3d) 0.00094 2.24260 70 C 8 dz2 Ryd( 3d) 0.00085 2.25666 71 H 9 S Val( 1S) 0.72508 -0.08814 72 H 9 S Ryd( 2S) 0.00055 0.47386 73 H 9 px Ryd( 2p) 0.00033 2.62556 74 H 9 py Ryd( 2p) 0.00008 2.23627 75 H 9 pz Ryd( 2p) 0.00009 2.25703 76 H 10 S Val( 1S) 0.73009 -0.09195 77 H 10 S Ryd( 2S) 0.00058 0.47988 78 H 10 px Ryd( 2p) 0.00006 2.12328 79 H 10 py Ryd( 2p) 0.00039 2.82860 80 H 10 pz Ryd( 2p) 0.00005 2.15698 81 H 11 S Val( 1S) 0.73251 -0.09408 82 H 11 S Ryd( 2S) 0.00058 0.47716 83 H 11 px Ryd( 2p) 0.00006 2.12758 84 H 11 py Ryd( 2p) 0.00007 2.19855 85 H 11 pz Ryd( 2p) 0.00038 2.78124 86 C 12 S Cor( 1S) 1.99946 -10.28100 87 C 12 S Val( 2S) 1.11562 -0.46693 88 C 12 S Ryd( 3S) 0.00133 1.11956 89 C 12 S Ryd( 4S) 0.00002 4.14324 90 C 12 px Val( 2p) 1.29243 -0.29194 91 C 12 px Ryd( 3p) 0.00333 0.53684 92 C 12 py Val( 2p) 1.25492 -0.28998 93 C 12 py Ryd( 3p) 0.00318 0.52575 94 C 12 pz Val( 2p) 0.81396 -0.25612 95 C 12 pz Ryd( 3p) 0.00343 0.41584 96 C 12 dxy Ryd( 3d) 0.00051 2.08861 97 C 12 dxz Ryd( 3d) 0.00056 2.13251 98 C 12 dyz Ryd( 3d) 0.00045 1.94848 99 C 12 dx2y2 Ryd( 3d) 0.00085 2.29002 100 C 12 dz2 Ryd( 3d) 0.00135 2.11461 101 H 13 S Val( 1S) 0.71596 -0.06907 102 H 13 S Ryd( 2S) 0.00104 0.50197 103 H 13 px Ryd( 2p) 0.00030 2.63976 104 H 13 py Ryd( 2p) 0.00007 2.25557 105 H 13 pz Ryd( 2p) 0.00015 2.26874 106 H 14 S Val( 1S) 0.73338 -0.08690 107 H 14 S Ryd( 2S) 0.00051 0.48628 108 H 14 px Ryd( 2p) 0.00006 2.18279 109 H 14 py Ryd( 2p) 0.00038 2.83431 110 H 14 pz Ryd( 2p) 0.00007 2.11264 111 H 15 S Val( 1S) 0.73253 -0.08625 112 H 15 S Ryd( 2S) 0.00050 0.48123 113 H 15 px Ryd( 2p) 0.00026 2.61330 114 H 15 py Ryd( 2p) 0.00010 2.28350 115 H 15 pz Ryd( 2p) 0.00014 2.23016 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27220 -0.81621 118 N 16 S Ryd( 3S) 0.00100 1.51663 119 N 16 S Ryd( 4S) 0.00003 3.90272 120 N 16 px Val( 2p) 1.35128 -0.49129 121 N 16 px Ryd( 3p) 0.00048 0.78595 122 N 16 py Val( 2p) 1.34186 -0.48966 123 N 16 py Ryd( 3p) 0.00062 0.80145 124 N 16 pz Val( 2p) 1.34963 -0.48992 125 N 16 pz Ryd( 3p) 0.00059 0.80495 126 N 16 dxy Ryd( 3d) 0.00083 1.90223 127 N 16 dxz Ryd( 3d) 0.00094 1.95355 128 N 16 dyz Ryd( 3d) 0.00078 1.83764 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.08777 130 N 16 dz2 Ryd( 3d) 0.00096 2.09247 131 O 17 S Cor( 1S) 1.99981 -19.16051 132 O 17 S Val( 2S) 1.66984 -1.07334 133 O 17 S Ryd( 3S) 0.00102 1.32593 134 O 17 S Ryd( 4S) 0.00002 3.52361 135 O 17 px Val( 2p) 1.58226 -0.48112 136 O 17 px Ryd( 3p) 0.00198 0.91823 137 O 17 py Val( 2p) 1.70694 -0.47970 138 O 17 py Ryd( 3p) 0.00195 0.95656 139 O 17 pz Val( 2p) 1.75423 -0.49432 140 O 17 pz Ryd( 3p) 0.00132 0.92895 141 O 17 dxy Ryd( 3d) 0.00079 2.19956 142 O 17 dxz Ryd( 3d) 0.00134 2.18877 143 O 17 dyz Ryd( 3d) 0.00153 2.16594 144 O 17 dx2y2 Ryd( 3d) 0.00044 2.00211 145 O 17 dz2 Ryd( 3d) 0.00203 1.87228 146 H 18 S Val( 1S) 0.47546 -0.01573 147 H 18 S Ryd( 2S) 0.00097 0.45383 148 H 18 px Ryd( 2p) 0.00087 2.32567 149 H 18 py Ryd( 2p) 0.00100 2.50184 150 H 18 pz Ryd( 2p) 0.00091 2.41209 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49390 1.99946 4.47926 0.01518 6.49390 H 2 0.27102 0.00000 0.72708 0.00190 0.72898 H 3 0.27212 0.00000 0.72689 0.00099 0.72788 H 4 0.26208 0.00000 0.73688 0.00104 0.73792 C 5 0.08847 1.99939 3.88520 0.02694 5.91153 H 6 0.23743 0.00000 0.76101 0.00156 0.76257 H 7 0.24900 0.00000 0.74923 0.00177 0.75100 C 8 -0.49219 1.99946 4.47858 0.01414 6.49219 H 9 0.27387 0.00000 0.72508 0.00105 0.72613 H 10 0.26882 0.00000 0.73009 0.00108 0.73118 H 11 0.26641 0.00000 0.73251 0.00109 0.73359 C 12 -0.49139 1.99946 4.47692 0.01501 6.49139 H 13 0.28248 0.00000 0.71596 0.00157 0.71752 H 14 0.26561 0.00000 0.73338 0.00101 0.73439 H 15 0.26647 0.00000 0.73253 0.00100 0.73353 N 16 -0.32160 1.99949 5.31497 0.00714 7.32160 O 17 -0.72550 1.99981 6.71326 0.01243 8.72550 H 18 0.52079 0.00000 0.47546 0.00375 0.47921 ======================================================================= * Total * 1.00000 11.99708 37.89429 0.10863 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89429 ( 99.7218% of 38) Natural Minimal Basis 49.89137 ( 99.7827% of 50) Natural Rydberg Basis 0.10863 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.74) C 5 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 6 1S( 0.76) H 7 1S( 0.75) 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( 0.73) 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 49.69151 0.30849 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69445 ( 99.196% of 38) ================== ============================ Total Lewis 49.69151 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24576 ( 0.492% of 50) Rydberg non-Lewis 0.06273 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30849 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99098) BD ( 1) C 1 - H 2 ( 63.67%) 0.7980* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 -0.6805 0.0126 0.3030 0.0200 0.4220 -0.0084 -0.0084 -0.0162 0.0054 0.0120 -0.0020 ( 36.33%) 0.6027* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0168 -0.0109 -0.0109 2. (1.99046) BD ( 1) C 1 - H 3 ( 63.61%) 0.7976* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 0.0029 -0.0004 0.7305 -0.0137 0.2940 0.0203 0.3375 -0.0088 0.0087 0.0139 0.0042 0.0140 -0.0053 ( 36.39%) 0.6032* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0180 -0.0116 -0.0080 3. (1.99112) BD ( 1) C 1 - H 4 ( 63.13%) 0.7946* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.0485 -0.0027 -0.1856 -0.0243 0.8370 -0.0115 0.0002 -0.0023 0.0048 -0.0003 -0.0225 ( 36.87%) 0.6072* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0005 0.0092 -0.0210 4. (1.98525) BD ( 1) C 1 - N 16 ( 34.06%) 0.5836* C 1 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) 0.0003 0.4556 -0.0238 0.0025 -0.0005 0.0008 -0.8845 -0.0377 0.0805 0.0038 0.0002 0.0002 -0.0062 -0.0344 -0.0197 ( 65.94%) 0.8120* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0014 0.0005 0.8588 0.0020 -0.0856 -0.0001 0.0007 -0.0003 -0.0031 -0.0153 -0.0088 5. (1.99025) BD ( 1) C 5 - H 6 ( 62.33%) 0.7895* C 5 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.0074 0.0157 -0.2045 0.0247 0.8210 -0.0096 -0.0006 0.0025 0.0120 0.0030 -0.0220 ( 37.67%) 0.6137* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0009 0.0025 -0.0234 6. (1.98442) BD ( 1) C 5 - H 7 ( 62.92%) 0.7932* C 5 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 -0.0359 0.0295 0.8367 -0.0144 -0.1331 0.0169 0.0051 -0.0013 0.0082 0.0213 0.0090 ( 37.08%) 0.6089* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0016 -0.0232 0.0020 7. (1.98194) BD ( 1) C 5 - N 16 ( 32.72%) 0.5720* C 5 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0134 0.0006 -0.7170 -0.0206 -0.3733 -0.0078 -0.3763 -0.0036 -0.0250 -0.0245 -0.0101 -0.0183 0.0105 ( 67.28%) 0.8202* N 16 s( 23.46%)p 3.26( 76.51%)d 0.00( 0.03%) 0.0000 -0.4844 -0.0026 -0.0002 0.7401 -0.0032 0.3195 -0.0016 0.3393 -0.0026 -0.0094 -0.0104 -0.0043 -0.0087 0.0047 8. (1.99697) BD ( 1) C 5 - O 17 ( 33.90%) 0.5822* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6917 -0.0486 0.3404 0.0033 0.4040 0.0230 -0.0286 -0.0312 0.0157 0.0183 -0.0078 ( 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 -0.2758 -0.0071 -0.4184 -0.0001 -0.0061 -0.0232 0.0014 0.0135 0.0058 9. (1.99029) BD ( 1) C 8 - H 9 ( 63.70%) 0.7981* C 8 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 0.7155 0.0064 0.3058 -0.0159 0.3590 -0.0190 0.0124 0.0146 0.0072 0.0085 -0.0035 ( 36.30%) 0.6025* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0211 -0.0058 -0.0069 10. (1.99060) BD ( 1) C 8 - H 10 ( 63.47%) 0.7967* C 8 s( 26.30%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0037 0.0004 0.0435 -0.0224 0.8531 -0.0045 -0.0779 0.0137 -0.0052 0.0002 0.0055 0.0187 0.0107 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0028 -0.0228 0.0000 11. (1.99083) BD ( 1) C 8 - H 11 ( 63.35%) 0.7959* C 8 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 0.0570 -0.0227 -0.2363 0.0140 0.8227 -0.0011 0.0014 -0.0057 0.0120 0.0017 -0.0186 ( 36.65%) 0.6054* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0026 0.0042 -0.0225 12. (1.98456) BD ( 1) C 8 - N 16 ( 34.07%) 0.5837* C 8 s( 20.99%)p 3.76( 78.84%)d 0.01( 0.16%) 0.0003 0.4576 -0.0233 0.0025 -0.6925 -0.0275 0.3483 0.0156 0.4315 0.0198 -0.0212 -0.0262 0.0136 0.0161 -0.0060 ( 65.93%) 0.8120* N 16 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 0.5064 -0.0026 0.0000 0.6710 0.0027 -0.3385 0.0002 -0.4223 0.0002 -0.0093 -0.0122 0.0061 0.0075 -0.0027 13. (1.99056) BD ( 1) C 12 - H 13 ( 64.22%) 0.8014* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.7115 0.0135 0.2913 -0.0123 0.3725 0.0172 -0.0123 -0.0114 0.0053 0.0114 -0.0076 ( 35.78%) 0.5981* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0188 -0.0059 -0.0123 14. (1.99082) BD ( 1) C 12 - H 14 ( 63.29%) 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 -0.0498 -0.0006 0.8553 -0.0079 -0.0503 -0.0260 0.0023 0.0000 -0.0019 0.0195 0.0118 ( 36.71%) 0.6059* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0012 -0.0222 0.0060 15. (1.99048) BD ( 1) C 12 - H 15 ( 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 0.6994 -0.0109 0.3685 -0.0126 0.3304 0.0202 0.0152 0.0096 0.0054 0.0096 -0.0088 ( 36.68%) 0.6056* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0174 -0.0079 -0.0126 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 -0.0361 0.0002 0.2158 0.0100 -0.8630 -0.0364 -0.0004 0.0027 -0.0165 -0.0020 0.0369 ( 66.41%) 0.8149* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0384 0.0008 -0.2128 0.0001 0.8359 0.0007 -0.0006 0.0020 -0.0071 -0.0008 0.0159 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.27%) 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 -0.4316 -0.0283 0.6249 0.0165 -0.4475 0.0090 -0.0049 0.0037 -0.0223 -0.0095 0.0106 ( 23.73%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0271 -0.0321 0.0228 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99939) CR ( 1) C 5 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 20. (1.99946) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) 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. (1.97911) LP ( 1) O 17 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6743 0.0111 0.0009 -0.2783 -0.0037 -0.2407 0.0062 0.6395 -0.0070 -0.0109 0.0137 0.0117 0.0015 -0.0171 25. (1.90251) LP ( 2) O 17 s( 0.14%)p99.99( 99.74%)d 0.86( 0.12%) 0.0001 0.0364 0.0072 -0.0006 0.5562 -0.0087 0.6883 -0.0086 0.4627 -0.0061 0.0146 -0.0099 -0.0161 0.0022 -0.0247 26. (0.00365) RY*( 1) C 1 s( 0.33%)p99.99( 92.97%)d20.16( 6.70%) 0.0000 -0.0032 0.0575 -0.0033 0.0199 0.8391 -0.0088 0.1960 0.0115 0.4320 -0.2232 -0.0381 -0.1128 0.0136 0.0527 27. (0.00306) RY*( 2) C 1 s( 0.01%)p99.99( 90.11%)d99.99( 9.88%) 0.0000 0.0003 0.0114 -0.0019 -0.0096 -0.4485 0.0013 0.0818 0.0176 0.8324 0.1458 0.0383 -0.2573 -0.0125 0.0983 28. (0.00152) RY*( 3) C 1 s( 50.75%)p 0.93( 47.40%)d 0.04( 1.85%) 0.0000 -0.0069 0.7123 0.0046 -0.0035 -0.1058 -0.0475 0.6665 0.0033 -0.1281 0.0819 0.0165 0.0326 -0.0572 -0.0848 29. (0.00035) RY*( 4) C 1 s( 43.50%)p 1.08( 46.96%)d 0.22( 9.54%) 0.0000 0.0139 0.6445 0.1393 0.0034 0.0317 0.0315 -0.6777 -0.0027 0.0911 -0.1411 -0.0274 -0.0574 -0.2491 -0.0967 30. (0.00005) RY*( 5) C 1 s( 3.32%)p 2.49( 8.28%)d26.59( 88.40%) 31. (0.00002) RY*( 6) C 1 s( 1.58%)p 4.94( 7.83%)d57.17( 90.58%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 33. (0.00001) RY*( 8) C 1 s( 2.06%)p 1.66( 3.42%)d45.90( 94.52%) 34. (0.00002) RY*( 9) C 1 s( 15.78%)p 0.05( 0.82%)d 5.29( 83.40%) 35. (0.00000) RY*(10) C 1 s( 82.63%)p 0.03( 2.22%)d 0.18( 15.15%) 36. (0.00140) RY*( 1) H 2 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0406 0.0842 0.0079 37. (0.00006) RY*( 2) H 2 s( 0.77%)p99.99( 99.23%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.16%)p99.99( 99.84%) 40. (0.00050) RY*( 1) H 3 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9991 0.0363 0.0183 0.0157 41. (0.00005) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 42. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00053) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0009 0.0152 -0.0350 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00540) RY*( 1) C 5 s( 2.24%)p33.32( 74.77%)d10.24( 22.98%) 0.0000 -0.0277 0.1317 0.0658 0.0463 -0.6733 0.0046 -0.2882 0.0171 0.4570 -0.2097 -0.0208 0.1599 -0.3360 0.2167 49. (0.00513) RY*( 2) C 5 s( 31.46%)p 1.61( 50.64%)d 0.57( 17.91%) 0.0000 0.0113 0.5605 -0.0152 -0.0095 -0.0975 0.0437 0.0093 0.0252 -0.7030 -0.1214 -0.1309 0.1382 -0.3475 0.0855 50. (0.00279) RY*( 3) C 5 s( 5.79%)p14.32( 82.87%)d 1.96( 11.34%) 0.0000 0.0171 0.2369 -0.0383 -0.0149 0.4122 -0.0181 -0.8081 0.0346 0.0637 -0.0787 -0.0849 -0.0276 0.2224 0.2231 51. (0.00163) RY*( 4) C 5 s( 12.77%)p 1.30( 16.59%)d 5.53( 70.64%) 0.0000 0.0062 0.3531 -0.0549 -0.0130 0.0501 -0.0030 0.3070 0.0175 0.2620 0.5502 -0.3946 0.0163 0.1194 0.4832 52. (0.00103) RY*( 5) C 5 s( 39.46%)p 0.12( 4.86%)d 1.41( 55.68%) 0.0000 0.0065 0.6232 0.0786 -0.0396 -0.0929 0.0124 0.0600 0.0140 0.1855 0.1423 0.5998 -0.1346 0.2534 -0.3074 53. (0.00064) RY*( 6) C 5 s( 0.92%)p46.61( 42.65%)d61.67( 56.43%) 0.0000 0.0228 0.0684 -0.0629 -0.0297 0.5447 0.0078 0.2173 0.0115 0.2855 -0.2084 0.3467 0.0687 -0.5764 0.2525 54. (0.00011) RY*( 7) C 5 s( 35.50%)p 0.37( 13.24%)d 1.44( 51.26%) 0.0000 0.0053 0.2257 0.5514 0.0157 0.2231 -0.0014 0.1283 -0.0101 0.2566 -0.2784 -0.4760 0.1715 0.0014 -0.4232 55. (0.00002) RY*( 8) C 5 s( 1.33%)p 7.73( 10.24%)d66.73( 88.44%) 56. (0.00001) RY*( 9) C 5 s( 0.76%)p 0.66( 0.50%)d99.99( 98.73%) 57. (0.00000) RY*(10) C 5 s( 69.63%)p 0.06( 4.32%)d 0.37( 26.04%) 58. (0.00100) RY*( 1) H 6 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0887 0.0309 -0.0922 59. (0.00008) RY*( 2) H 6 s( 0.18%)p99.99( 99.82%) 60. (0.00004) RY*( 3) H 6 s( 1.12%)p88.12( 98.88%) 61. (0.00001) RY*( 4) H 6 s( 0.49%)p99.99( 99.51%) 62. (0.00124) RY*( 1) H 7 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.0425 -0.1143 0.0942 63. (0.00006) RY*( 2) H 7 s( 0.22%)p99.99( 99.78%) 64. (0.00003) RY*( 3) H 7 s( 1.48%)p66.72( 98.52%) 65. (0.00001) RY*( 4) H 7 s( 0.73%)p99.99( 99.27%) 66. (0.00303) RY*( 1) C 8 s( 0.04%)p99.99( 89.75%)d99.99( 10.22%) 0.0000 -0.0001 0.0191 0.0006 -0.0014 -0.0097 -0.0166 -0.7575 0.0129 0.5684 0.1483 -0.1112 -0.0508 0.1407 0.2132 67. (0.00297) RY*( 2) C 8 s( 0.59%)p99.99( 89.70%)d16.56( 9.71%) 0.0000 0.0009 0.0766 0.0020 -0.0184 -0.5577 -0.0085 -0.4540 -0.0117 -0.6159 0.0590 0.0758 -0.0712 0.2297 -0.1734 68. (0.00116) RY*( 3) C 8 s( 60.26%)p 0.63( 37.72%)d 0.03( 2.02%) 0.0000 -0.0063 0.7762 0.0071 -0.0312 0.5257 0.0186 -0.1835 0.0225 -0.2557 -0.0823 -0.0891 0.0662 0.0316 -0.0104 69. (0.00027) RY*( 4) C 8 s( 36.65%)p 1.64( 60.03%)d 0.09( 3.33%) 0.0000 0.0154 0.5717 0.1984 0.0260 -0.5881 -0.0137 0.3157 -0.0174 0.3919 -0.0919 -0.1081 0.0459 0.0948 -0.0452 70. (0.00003) RY*( 5) C 8 s( 0.89%)p10.27( 9.09%)d99.99( 90.02%) 71. (0.00002) RY*( 6) C 8 s( 1.99%)p 1.21( 2.41%)d47.92( 95.60%) 72. (0.00001) RY*( 7) C 8 s( 2.21%)p 0.10( 0.22%)d44.18( 97.57%) 73. (0.00001) RY*( 8) C 8 s( 1.78%)p 1.08( 1.93%)d54.08( 96.29%) 74. (0.00001) RY*( 9) C 8 s( 0.02%)p99.99( 6.88%)d99.99( 93.09%) 75. (0.00000) RY*(10) C 8 s( 95.55%)p 0.03( 2.61%)d 0.02( 1.83%) 76. (0.00055) RY*( 1) H 9 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9987 0.0368 0.0220 0.0292 77. (0.00005) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 78. (0.00005) RY*( 3) H 9 s( 0.04%)p99.99( 99.96%) 79. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 80. (0.00058) RY*( 1) H 10 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0431 -0.0323 0.0084 81. (0.00005) RY*( 2) H 10 s( 0.12%)p99.99( 99.88%) 82. (0.00005) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 83. (0.00000) RY*( 4) H 10 s( 0.22%)p99.99( 99.78%) 84. (0.00058) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0301 0.0143 -0.0317 85. (0.00005) RY*( 2) H 11 s( 0.05%)p99.99( 99.95%) 86. (0.00005) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 87. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 88. (0.00335) RY*( 1) C 12 s( 0.31%)p99.99( 92.24%)d24.14( 7.45%) 0.0000 -0.0024 0.0554 -0.0037 0.0169 0.8241 0.0123 0.4523 -0.0034 0.1954 -0.0168 -0.2306 -0.1172 -0.0725 -0.0448 89. (0.00310) RY*( 2) C 12 s( 0.01%)p99.99( 90.86%)d99.99( 9.12%) 0.0000 -0.0007 0.0120 0.0010 0.0119 0.4864 -0.0173 -0.7915 -0.0057 -0.2124 0.0058 -0.1539 0.2018 0.1229 0.1082 90. (0.00162) RY*( 3) C 12 s( 52.41%)p 0.87( 45.70%)d 0.04( 1.89%) 0.0000 -0.0073 0.7239 -0.0001 -0.0051 -0.0630 0.0109 -0.2018 -0.0450 0.6404 0.0075 0.0782 -0.0235 0.0284 0.1066 91. (0.00031) RY*( 4) C 12 s( 42.42%)p 1.17( 49.69%)d 0.19( 7.89%) 0.0000 0.0148 0.6268 0.1764 0.0051 -0.0175 -0.0075 0.1910 0.0318 -0.6776 -0.0285 -0.0828 -0.1123 -0.0592 0.2348 92. (0.00004) RY*( 5) C 12 s( 8.51%)p 0.38( 3.27%)d10.37( 88.22%) 93. (0.00002) RY*( 6) C 12 s( 0.73%)p 9.10( 6.66%)d99.99( 92.61%) 94. (0.00002) RY*( 7) C 12 s( 0.02%)p99.99( 7.00%)d99.99( 92.97%) 95. (0.00001) RY*( 8) C 12 s( 2.77%)p 0.74( 2.05%)d34.37( 95.18%) 96. (0.00001) RY*( 9) C 12 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 97. (0.00000) RY*(10) C 12 s( 92.40%)p 0.03( 2.52%)d 0.05( 5.08%) 98. (0.00105) RY*( 1) H 13 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0694 0.0061 0.0828 99. (0.00007) RY*( 2) H 13 s( 1.13%)p87.19( 98.87%) 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. (0.00051) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0015 -0.0331 0.0201 103. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 105. (0.00000) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 106. (0.00050) RY*( 1) H 15 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9993 0.0308 0.0078 0.0171 107. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.18%)p99.99( 99.82%) 110. (0.00128) RY*( 1) N 16 s( 52.84%)p 0.85( 44.89%)d 0.04( 2.27%) 0.0000 0.0011 0.7249 -0.0536 0.0053 -0.1559 0.0036 0.4033 0.0026 0.5117 0.0046 0.0712 0.1046 0.0811 -0.0113 111. (0.00086) RY*( 2) N 16 s( 18.96%)p 3.23( 61.29%)d 1.04( 19.75%) 0.0000 0.0004 0.4301 0.0677 0.0070 0.5723 0.0011 -0.5308 -0.0014 -0.0598 -0.0257 0.4105 0.0777 -0.1332 0.0670 112. (0.00068) RY*( 3) N 16 s( 5.81%)p 0.81( 4.69%)d15.41( 89.50%) 0.0000 0.0004 0.2391 0.0298 0.0027 0.1699 0.0010 -0.0554 -0.0031 -0.1224 0.7382 -0.4857 -0.3017 0.0501 0.1437 113. (0.00065) RY*( 4) N 16 s( 0.83%)p 0.54( 0.45%)d99.99( 98.72%) 0.0000 0.0003 0.0874 0.0261 0.0022 -0.0345 -0.0060 0.0528 -0.0053 -0.0211 -0.2025 0.2197 -0.9147 0.0049 -0.2473 114. (0.00058) RY*( 5) N 16 s( 7.96%)p 0.76( 6.08%)d10.80( 85.96%) 0.0000 0.0015 0.2789 0.0423 -0.0162 -0.0805 0.0030 -0.1131 -0.0083 -0.2030 -0.5759 -0.4969 -0.1011 -0.1056 0.5095 115. (0.00055) RY*( 6) N 16 s( 1.22%)p 4.43( 5.39%)d76.67( 93.39%) 0.0000 0.0005 0.1103 0.0024 -0.0064 -0.0495 -0.0151 -0.2016 0.0099 0.1024 -0.0795 -0.3973 0.0937 -0.5803 -0.6513 116. (0.00042) RY*( 7) N 16 s( 3.04%)p 2.03( 6.19%)d29.85( 90.77%) 0.0000 0.0007 0.1442 0.0981 -0.0042 0.0761 0.0117 -0.1891 0.0137 -0.1414 -0.1885 -0.2474 0.1126 0.7748 -0.4449 117. (0.00029) RY*( 8) N 16 s( 9.04%)p 8.85( 80.02%)d 1.21( 10.95%) 0.0000 0.0019 0.2943 0.0613 0.0039 -0.1162 -0.0042 0.3930 0.0030 -0.7951 0.0560 0.1912 0.1522 -0.1414 -0.1632 118. (0.00020) RY*( 9) N 16 s( 2.52%)p35.43( 89.38%)d 3.21( 8.10%) 0.0000 0.0044 0.1585 0.0088 0.0051 -0.7669 0.0008 -0.5496 -0.0029 -0.0596 0.1896 0.1977 0.0028 0.0446 0.0627 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.05%)p29.26( 89.25%)d 2.52( 7.70%) 0.0000 -0.0007 0.1718 -0.0313 0.0034 0.2207 0.0050 0.7480 -0.0022 -0.5331 0.1661 -0.0870 0.0070 0.1303 0.1575 121. (0.00125) RY*( 2) O 17 s( 8.28%)p10.55( 87.32%)d 0.53( 4.40%) 0.0000 -0.0045 0.2876 -0.0098 -0.0043 -0.6000 -0.0072 -0.3494 -0.0076 -0.6253 -0.0288 -0.1274 0.0677 -0.1018 0.1094 122. (0.00015) RY*( 3) O 17 s( 74.88%)p 0.26( 19.27%)d 0.08( 5.85%) 0.0000 0.0004 0.8613 0.0835 -0.0025 -0.1202 -0.0002 0.0893 -0.0132 0.4124 0.0755 -0.0235 -0.0366 0.2187 -0.0552 123. (0.00006) RY*( 4) O 17 s( 5.06%)p16.78( 84.92%)d 1.98( 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( 1.29%)p 2.11( 2.73%)d74.15( 95.98%) 126. (0.00000) RY*( 7) O 17 s( 2.11%)p 3.15( 6.65%)d43.18( 91.24%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p99.99( 4.43%)d99.99( 95.56%) 128. (0.00001) RY*( 9) O 17 s( 5.64%)p 0.82( 4.62%)d15.91( 89.74%) 129. (0.00000) RY*(10) O 17 s( 0.03%)p25.97( 0.84%)d99.99( 99.13%) 130. (0.00123) RY*( 1) H 18 s( 54.84%)p 0.82( 45.16%) 0.0078 0.7405 0.3942 0.5413 0.0566 131. (0.00081) RY*( 2) H 18 s( 21.67%)p 3.62( 78.33%) 0.0094 0.4654 -0.1707 -0.4338 -0.7523 132. (0.00064) RY*( 3) H 18 s( 20.03%)p 3.99( 79.97%) 0.0038 0.4475 -0.7078 -0.1518 0.5250 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.00662) BD*( 1) C 1 - H 2 ( 36.33%) 0.6027* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 0.6805 -0.0126 -0.3030 -0.0200 -0.4220 0.0084 0.0084 0.0162 -0.0054 -0.0120 0.0020 ( 63.67%) -0.7980* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0168 0.0109 0.0109 135. (0.00477) BD*( 1) C 1 - H 3 ( 36.39%) 0.6032* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0029 0.0004 -0.7305 0.0137 -0.2940 -0.0203 -0.3375 0.0088 -0.0087 -0.0139 -0.0042 -0.0140 0.0053 ( 63.61%) -0.7976* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0180 0.0116 0.0080 136. (0.00504) BD*( 1) C 1 - H 4 ( 36.87%) 0.6072* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.0485 0.0027 0.1856 0.0243 -0.8370 0.0115 -0.0002 0.0023 -0.0048 0.0003 0.0225 ( 63.13%) -0.7946* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0005 -0.0092 0.0210 137. (0.01906) BD*( 1) C 1 - N 16 ( 65.94%) 0.8120* C 1 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) 0.0003 0.4556 -0.0238 0.0025 -0.0005 0.0008 -0.8845 -0.0377 0.0805 0.0038 0.0002 0.0002 -0.0062 -0.0344 -0.0197 ( 34.06%) -0.5836* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0014 0.0005 0.8588 0.0020 -0.0856 -0.0001 0.0007 -0.0003 -0.0031 -0.0153 -0.0088 138. (0.01893) BD*( 1) C 5 - H 6 ( 37.67%) 0.6137* C 5 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.0074 -0.0157 0.2045 -0.0247 -0.8210 0.0096 0.0006 -0.0025 -0.0120 -0.0030 0.0220 ( 62.33%) -0.7895* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0009 -0.0025 0.0234 139. (0.02208) BD*( 1) C 5 - H 7 ( 37.08%) 0.6089* C 5 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 0.0359 -0.0295 -0.8367 0.0144 0.1331 -0.0169 -0.0051 0.0013 -0.0082 -0.0213 -0.0090 ( 62.92%) -0.7932* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0016 0.0232 -0.0020 140. (0.09001) BD*( 1) C 5 - N 16 ( 67.28%) 0.8202* C 5 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0134 0.0006 -0.7170 -0.0206 -0.3733 -0.0078 -0.3763 -0.0036 -0.0250 -0.0245 -0.0101 -0.0183 0.0105 ( 32.72%) -0.5720* N 16 s( 23.46%)p 3.26( 76.51%)d 0.00( 0.03%) 0.0000 -0.4844 -0.0026 -0.0002 0.7401 -0.0032 0.3195 -0.0016 0.3393 -0.0026 -0.0094 -0.0104 -0.0043 -0.0087 0.0047 141. (0.00724) BD*( 1) C 5 - O 17 ( 66.10%) 0.8130* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6917 -0.0486 0.3404 0.0033 0.4040 0.0230 -0.0286 -0.0312 0.0157 0.0183 -0.0078 ( 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 -0.2758 -0.0071 -0.4184 -0.0001 -0.0061 -0.0232 0.0014 0.0135 0.0058 142. (0.00457) BD*( 1) C 8 - H 9 ( 36.30%) 0.6025* C 8 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 -0.7155 -0.0064 -0.3058 0.0159 -0.3590 0.0190 -0.0124 -0.0146 -0.0072 -0.0085 0.0035 ( 63.70%) -0.7981* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0211 0.0058 0.0069 143. (0.00520) BD*( 1) C 8 - H 10 ( 36.53%) 0.6044* C 8 s( 26.30%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0037 -0.0004 -0.0435 0.0224 -0.8531 0.0045 0.0779 -0.0137 0.0052 -0.0002 -0.0055 -0.0187 -0.0107 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0028 0.0228 0.0000 144. (0.00514) BD*( 1) C 8 - H 11 ( 36.65%) 0.6054* C 8 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 -0.0570 0.0227 0.2363 -0.0140 -0.8227 0.0011 -0.0014 0.0057 -0.0120 -0.0017 0.0186 ( 63.35%) -0.7959* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0026 -0.0042 0.0225 145. (0.01703) BD*( 1) C 8 - N 16 ( 65.93%) 0.8120* C 8 s( 20.99%)p 3.76( 78.84%)d 0.01( 0.16%) 0.0003 0.4576 -0.0233 0.0025 -0.6925 -0.0275 0.3483 0.0156 0.4315 0.0198 -0.0212 -0.0262 0.0136 0.0161 -0.0060 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 0.5064 -0.0026 0.0000 0.6710 0.0027 -0.3385 0.0002 -0.4223 0.0002 -0.0093 -0.0122 0.0061 0.0075 -0.0027 146. (0.00648) BD*( 1) C 12 - H 13 ( 35.78%) 0.5981* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.7115 -0.0135 -0.2913 0.0123 -0.3725 -0.0172 0.0123 0.0114 -0.0053 -0.0114 0.0076 ( 64.22%) -0.8014* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0188 0.0059 0.0123 147. (0.00475) BD*( 1) C 12 - H 14 ( 36.71%) 0.6059* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.0498 0.0006 -0.8553 0.0079 0.0503 0.0260 -0.0023 0.0000 0.0019 -0.0195 -0.0118 ( 63.29%) -0.7956* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0012 0.0222 -0.0060 148. (0.00457) BD*( 1) C 12 - H 15 ( 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 -0.6994 0.0109 -0.3685 0.0126 -0.3304 -0.0202 -0.0152 -0.0096 -0.0054 -0.0096 0.0088 ( 63.32%) -0.7958* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0174 0.0079 0.0126 149. (0.01840) 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 -0.0361 0.0002 0.2158 0.0100 -0.8630 -0.0364 -0.0004 0.0027 -0.0165 -0.0020 0.0369 ( 33.59%) -0.5796* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0384 0.0008 -0.2128 0.0001 0.8359 0.0007 -0.0006 0.0020 -0.0071 -0.0008 0.0159 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.73%) 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 0.4316 0.0283 -0.6249 -0.0165 0.4475 -0.0090 0.0049 -0.0037 0.0223 0.0095 -0.0106 ( 76.27%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 -0.0271 0.0321 -0.0228 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 ======================================================================================== 5. BD ( 1) C 5 - H 6 167.5 82.3 167.4 97.3 3.3 -- -- -- 6. BD ( 1) C 5 - H 7 81.9 274.0 82.0 270.4 3.6 -- -- -- 7. BD ( 1) C 5 - N 16 67.1 24.1 65.4 27.3 3.4 -- -- -- 8. BD ( 1) C 5 - O 17 61.2 156.0 62.4 155.1 1.5 120.3 336.7 1.6 17. BD ( 1) O 17 - H 18 122.5 123.7 119.1 125.6 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.1 219.7 -- -- -- -- 25. LP ( 2) O 17 -- -- 62.4 51.1 -- -- -- -- 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 /145. BD*( 1) C 8 - N 16 2.77 0.78 0.042 2. BD ( 1) C 1 - H 3 /140. BD*( 1) C 5 - N 16 2.70 0.73 0.040 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 12 - N 16 2.65 0.78 0.041 4. BD ( 1) C 1 - N 16 / 50. RY*( 3) C 5 1.12 1.69 0.039 4. BD ( 1) C 1 - N 16 / 66. RY*( 1) C 8 1.06 1.61 0.037 4. BD ( 1) C 1 - N 16 / 89. RY*( 2) C 12 0.92 1.59 0.034 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 0.64 1.19 0.025 4. BD ( 1) C 1 - N 16 /143. BD*( 1) C 8 - H 10 1.11 1.18 0.032 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 8 - N 16 0.65 0.98 0.023 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 12 - H 14 1.05 1.19 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.67 0.98 0.023 5. BD ( 1) C 5 - H 6 /120. RY*( 1) O 17 0.51 1.74 0.027 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 12 - N 16 2.32 0.80 0.039 6. BD ( 1) C 5 - H 7 /120. RY*( 1) O 17 1.02 1.73 0.038 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.58 0.79 0.040 6. BD ( 1) C 5 - H 7 /150. BD*( 1) O 17 - H 18 2.21 1.01 0.042 7. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.16 1.51 0.038 7. BD ( 1) C 5 - N 16 / 67. RY*( 2) C 8 1.29 1.57 0.040 7. BD ( 1) C 5 - N 16 / 88. RY*( 1) C 12 1.22 1.54 0.039 7. BD ( 1) C 5 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 7. BD ( 1) C 5 - N 16 /135. BD*( 1) C 1 - H 3 1.23 1.16 0.034 7. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.55 0.95 0.020 7. BD ( 1) C 5 - N 16 /142. BD*( 1) C 8 - H 9 1.18 1.16 0.033 7. BD ( 1) C 5 - N 16 /148. BD*( 1) C 12 - H 15 1.19 1.16 0.033 7. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.57 0.95 0.021 8. BD ( 1) C 5 - O 17 /145. BD*( 1) C 8 - N 16 0.97 1.14 0.030 9. BD ( 1) C 8 - H 9 /140. BD*( 1) C 5 - N 16 2.59 0.73 0.040 10. BD ( 1) C 8 - H 10 /137. BD*( 1) C 1 - N 16 2.74 0.78 0.041 11. BD ( 1) C 8 - H 11 /149. BD*( 1) C 12 - N 16 2.69 0.78 0.041 12. BD ( 1) C 8 - N 16 / 27. RY*( 2) C 1 0.99 1.60 0.036 12. BD ( 1) C 8 - N 16 / 89. RY*( 2) C 12 1.01 1.59 0.036 12. BD ( 1) C 8 - N 16 /134. BD*( 1) C 1 - H 2 1.09 1.19 0.032 12. BD ( 1) C 8 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 12. BD ( 1) C 8 - N 16 /141. BD*( 1) C 5 - O 17 1.68 1.06 0.038 12. BD ( 1) C 8 - N 16 /146. BD*( 1) C 12 - H 13 1.01 1.21 0.031 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 12 - N 16 0.68 0.98 0.023 13. BD ( 1) C 12 - H 13 /145. BD*( 1) C 8 - N 16 2.75 0.77 0.041 14. BD ( 1) C 12 - H 14 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.041 15. BD ( 1) C 12 - H 15 /140. BD*( 1) C 5 - N 16 2.62 0.72 0.040 16. BD ( 1) C 12 - N 16 / 27. RY*( 2) C 1 0.93 1.60 0.034 16. BD ( 1) C 12 - N 16 / 48. RY*( 1) C 5 0.77 1.78 0.033 16. BD ( 1) C 12 - N 16 / 66. RY*( 1) C 8 0.86 1.60 0.033 16. BD ( 1) C 12 - N 16 /136. BD*( 1) C 1 - H 4 1.15 1.17 0.033 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.97 0.023 16. BD ( 1) C 12 - N 16 /138. BD*( 1) C 5 - H 6 0.77 1.16 0.027 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 8 - H 11 1.14 1.18 0.033 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 8 - N 16 0.66 0.97 0.023 17. BD ( 1) O 17 - H 18 / 48. RY*( 1) C 5 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 49. RY*( 2) C 5 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 5 - H 6 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 5 - H 7 1.85 1.18 0.042 17. BD ( 1) O 17 - H 18 /140. BD*( 1) C 5 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.57 10.79 0.070 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.54 10.76 0.068 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.51 10.76 0.066 19. CR ( 1) C 5 /118. RY*( 9) N 16 0.54 11.21 0.069 19. CR ( 1) C 5 /141. BD*( 1) C 5 - O 17 0.52 10.51 0.066 19. CR ( 1) C 5 /150. BD*( 1) O 17 - H 18 0.54 10.65 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 0.53 10.77 0.068 20. CR ( 1) C 8 / 84. RY*( 1) H 11 0.52 10.76 0.067 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 / 28. RY*( 3) C 1 0.89 15.31 0.104 22. CR ( 1) N 16 / 68. RY*( 3) C 8 0.78 15.38 0.098 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.85 15.33 0.102 23. CR ( 1) O 17 / 48. RY*( 1) C 5 0.89 20.04 0.119 23. CR ( 1) O 17 / 49. RY*( 2) C 5 0.59 20.18 0.098 23. CR ( 1) O 17 / 50. RY*( 3) C 5 0.91 19.94 0.121 24. LP ( 1) O 17 / 48. RY*( 1) C 5 0.89 1.64 0.034 24. LP ( 1) O 17 / 49. RY*( 2) C 5 0.66 1.78 0.031 24. LP ( 1) O 17 / 50. RY*( 3) C 5 0.70 1.54 0.030 24. LP ( 1) O 17 / 51. RY*( 4) C 5 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 /138. BD*( 1) C 5 - H 6 3.98 1.03 0.057 24. LP ( 1) O 17 /139. BD*( 1) C 5 - H 7 1.21 1.04 0.032 25. LP ( 2) O 17 / 48. RY*( 1) C 5 0.69 1.37 0.028 25. LP ( 2) O 17 / 49. RY*( 2) C 5 0.70 1.51 0.030 25. LP ( 2) O 17 / 53. RY*( 6) C 5 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.038 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.02 2.33 0.045 25. LP ( 2) O 17 /138. BD*( 1) C 5 - H 6 0.82 0.75 0.023 25. LP ( 2) O 17 /139. BD*( 1) C 5 - H 7 2.98 0.77 0.043 25. LP ( 2) O 17 /140. BD*( 1) C 5 - N 16 18.95 0.51 0.088 25. LP ( 2) O 17 /145. BD*( 1) C 8 - 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 1.99098 -0.70873 145(v) 2. BD ( 1) C 1 - H 3 1.99046 -0.70830 140(v) 3. BD ( 1) C 1 - H 4 1.99112 -0.71041 149(v) 4. BD ( 1) C 1 - N 16 1.98525 -0.90701 50(v),143(v),66(v),147(v) 89(v),149(g),145(g),139(v) 5. BD ( 1) C 5 - H 6 1.99025 -0.73189 149(v),120(v) 6. BD ( 1) C 5 - H 7 1.98442 -0.71933 137(v),150(v),120(v) 7. BD ( 1) C 5 - N 16 1.98194 -0.87663 67(v),135(v),88(v),148(v) 142(v),26(v),149(g),137(g) 121(v) 8. BD ( 1) C 5 - O 17 1.99697 -1.06961 145(v) 9. BD ( 1) C 8 - H 9 1.99029 -0.70906 140(v) 10. BD ( 1) C 8 - H 10 1.99060 -0.70995 137(v) 11. BD ( 1) C 8 - H 11 1.99083 -0.71068 149(v) 12. BD ( 1) C 8 - N 16 1.98456 -0.90898 141(v),134(v),89(v),146(v) 27(v),137(g),149(g) 13. BD ( 1) C 12 - H 13 1.99056 -0.69940 145(v) 14. BD ( 1) C 12 - H 14 1.99082 -0.70257 137(v) 15. BD ( 1) C 12 - H 15 1.99048 -0.70343 140(v) 16. BD ( 1) C 12 - N 16 1.98442 -0.89993 136(v),144(v),27(v),66(v) 48(v),138(v),137(g),145(g) 17. BD ( 1) O 17 - H 18 1.98889 -0.90664 139(v),48(v),49(v),138(v) 140(v) 18. CR ( 1) C 1 1.99946 -10.28732 36(v),40(v),44(v) 19. CR ( 1) C 5 1.99939 -10.36050 118(v),150(v),141(g) 20. CR ( 1) C 8 1.99946 -10.28937 76(v),80(v),84(v) 21. CR ( 1) C 12 1.99946 -10.28087 117(v),98(v),106(v),102(v) 22. CR ( 1) N 16 1.99949 -14.46991 28(v),90(v),68(v) 23. CR ( 1) O 17 1.99981 -19.16074 50(v),48(v),49(v) 24. LP ( 1) O 17 1.97911 -0.76069 138(v),139(v),48(v),51(v) 50(v),49(v),132(v) 25. LP ( 2) O 17 1.90251 -0.48931 140(v),139(v),131(v),130(v) 53(v),138(v),49(v),48(v) 145(r) 26. RY*( 1) C 1 0.00365 0.63238 27. RY*( 2) C 1 0.00306 0.69545 28. RY*( 3) C 1 0.00152 0.84200 29. RY*( 4) C 1 0.00035 0.93863 30. RY*( 5) C 1 0.00005 2.03183 31. RY*( 6) C 1 0.00002 1.88242 32. RY*( 7) C 1 0.00001 2.11757 33. RY*( 8) C 1 0.00001 2.00941 34. RY*( 9) C 1 0.00002 2.43235 35. RY*( 10) C 1 0.00000 3.62493 36. RY*( 1) H 2 0.00140 0.50188 37. RY*( 2) H 2 0.00006 2.17613 38. RY*( 3) H 2 0.00005 2.16882 39. RY*( 4) H 2 0.00000 2.75925 40. RY*( 1) H 3 0.00050 0.47121 41. RY*( 2) H 3 0.00005 2.16761 42. RY*( 3) H 3 0.00006 2.17386 43. RY*( 4) H 3 0.00000 2.77517 44. RY*( 1) H 4 0.00053 0.47112 45. RY*( 2) H 4 0.00006 2.16615 46. RY*( 3) H 4 0.00005 2.15215 47. RY*( 4) H 4 0.00001 2.78008 48. RY*( 1) C 5 0.00540 0.87703 49. RY*( 2) C 5 0.00513 1.01621 50. RY*( 3) C 5 0.00279 0.78211 51. RY*( 4) C 5 0.00163 1.69176 52. RY*( 5) C 5 0.00103 1.61690 53. RY*( 6) C 5 0.00064 1.34828 54. RY*( 7) C 5 0.00011 2.44953 55. RY*( 8) C 5 0.00002 1.89932 56. RY*( 9) C 5 0.00001 1.97053 57. RY*( 10) C 5 0.00000 3.38880 58. RY*( 1) H 6 0.00100 0.47101 59. RY*( 2) H 6 0.00008 2.13108 60. RY*( 3) H 6 0.00004 2.26078 61. RY*( 4) H 6 0.00001 2.76434 62. RY*( 1) H 7 0.00124 0.49073 63. RY*( 2) H 7 0.00006 2.17442 64. RY*( 3) H 7 0.00003 2.26190 65. RY*( 4) H 7 0.00001 2.75049 66. RY*( 1) C 8 0.00303 0.69876 67. RY*( 2) C 8 0.00297 0.69449 68. RY*( 3) C 8 0.00116 0.91407 69. RY*( 4) C 8 0.00027 0.85782 70. RY*( 5) C 8 0.00003 1.92748 71. RY*( 6) C 8 0.00002 2.02586 72. RY*( 7) C 8 0.00001 2.11950 73. RY*( 8) C 8 0.00001 1.96105 74. RY*( 9) C 8 0.00001 2.14769 75. RY*( 10) C 8 0.00000 3.86103 76. RY*( 1) H 9 0.00055 0.46943 77. RY*( 2) H 9 0.00005 2.17318 78. RY*( 3) H 9 0.00005 2.17111 79. RY*( 4) H 9 0.00000 2.77390 80. RY*( 1) H 10 0.00058 0.47842 81. RY*( 2) H 10 0.00005 2.16897 82. RY*( 3) H 10 0.00005 2.16808 83. RY*( 4) H 10 0.00000 2.76817 84. RY*( 1) H 11 0.00058 0.47410 85. RY*( 2) H 11 0.00005 2.17190 86. RY*( 3) H 11 0.00005 2.16500 87. RY*( 4) H 11 0.00000 2.76847 88. RY*( 1) C 12 0.00335 0.66783 89. RY*( 2) C 12 0.00310 0.68257 90. RY*( 3) C 12 0.00162 0.86297 91. RY*( 4) C 12 0.00031 0.96048 92. RY*( 5) C 12 0.00004 2.12411 93. RY*( 6) C 12 0.00002 1.95609 94. RY*( 7) C 12 0.00002 1.84090 95. RY*( 8) C 12 0.00001 2.25701 96. RY*( 9) C 12 0.00001 2.13496 97. RY*( 10) C 12 0.00000 3.79671 98. RY*( 1) H 13 0.00105 0.52396 99. RY*( 2) H 13 0.00007 2.19443 100. RY*( 3) H 13 0.00005 2.18592 101. RY*( 4) H 13 0.00001 2.75601 102. RY*( 1) H 14 0.00051 0.48211 103. RY*( 2) H 14 0.00006 2.18108 104. RY*( 3) H 14 0.00005 2.16641 105. RY*( 4) H 14 0.00000 2.78145 106. RY*( 1) H 15 0.00050 0.47660 107. RY*( 2) H 15 0.00006 2.17392 108. RY*( 3) H 15 0.00005 2.16332 109. RY*( 4) H 15 0.00000 2.78934 110. RY*( 1) N 16 0.00128 1.23644 111. RY*( 2) N 16 0.00086 1.22391 112. RY*( 3) N 16 0.00068 1.71505 113. RY*( 4) N 16 0.00065 1.77897 114. RY*( 5) N 16 0.00058 2.04092 115. RY*( 6) N 16 0.00055 2.11032 116. RY*( 7) N 16 0.00042 1.94865 117. RY*( 8) N 16 0.00029 0.96211 118. RY*( 9) N 16 0.00020 0.84735 119. RY*( 10) N 16 0.00001 3.81439 120. RY*( 1) O 17 0.00185 1.01098 121. RY*( 2) O 17 0.00125 0.92574 122. RY*( 3) O 17 0.00015 1.39468 123. RY*( 4) O 17 0.00006 1.01350 124. RY*( 5) O 17 0.00000 3.53801 125. RY*( 6) O 17 0.00001 2.20256 126. RY*( 7) O 17 0.00000 2.09145 127. RY*( 8) O 17 0.00001 1.86839 128. RY*( 9) O 17 0.00001 1.89761 129. RY*( 10) O 17 0.00000 2.13574 130. RY*( 1) H 18 0.00123 1.27840 131. RY*( 2) H 18 0.00081 1.83584 132. RY*( 3) H 18 0.00064 1.84195 133. RY*( 4) H 18 0.00001 2.71610 134. BD*( 1) C 1 - H 2 0.00662 0.28329 135. BD*( 1) C 1 - H 3 0.00477 0.28048 136. BD*( 1) C 1 - H 4 0.00504 0.27345 137. BD*( 1) C 1 - N 16 0.01906 0.07150 138. BD*( 1) C 5 - H 6 0.01893 0.26434 139. BD*( 1) C 5 - H 7 0.02208 0.27809 140. BD*( 1) C 5 - N 16 0.09001 0.01901 141. BD*( 1) C 5 - O 17 0.00724 0.14640 142. BD*( 1) C 8 - H 9 0.00457 0.28035 143. BD*( 1) C 8 - H 10 0.00520 0.27727 144. BD*( 1) C 8 - H 11 0.00514 0.27585 145. BD*( 1) C 8 - N 16 0.01703 0.07167 146. BD*( 1) C 12 - H 13 0.00648 0.29792 147. BD*( 1) C 12 - H 14 0.00475 0.28340 148. BD*( 1) C 12 - H 15 0.00457 0.28455 149. BD*( 1) C 12 - N 16 0.01840 0.07071 150. BD*( 1) O 17 - H 18 0.00587 0.28898 ------------------------------- Total Lewis 49.69151 ( 99.3830%) Valence non-Lewis 0.24576 ( 0.4915%) Rydberg non-Lewis 0.06273 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\03 -Mar-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N( CH3)3(CH2OH)]+ MOs\\1,1\C,0,0.401125,1.50745011,-0.14062951\H,0,-0.456 07046,1.90938104,0.39749451\H,0,1.32394944,1.90219957,0.28458109\H,0,0 .34450236,1.76506759,-1.19953718\C,0,-0.90489804,-0.5749629,-0.6028121 5\H,0,-0.87328547,-0.3399421,-1.67090188\H,0,-0.82858883,-1.65424812,- 0.44929792\C,0,1.57104096,-0.58144104,-0.7335503\H,0,2.49302247,-0.204 59684,-0.2903603\H,0,1.537689,-1.66797531,-0.64368767\H,0,1.52076112,- 0.2905231,-1.78363252\C,0,0.46473093,-0.35943897,1.46396839\H,0,-0.439 21541,0.00244666,1.95103489\H,0,0.52694743,-1.4448299,1.54940179\H,0,1 .35015864,0.10087835,1.90247565\N,0,0.40033421,0.00986167,0.00210755\O ,0,-2.00460573,-0.08609698,0.0594459\H,0,-2.45735708,0.5922432,-0.4597 4905\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3947144\RMSD=5.230e-0 9\Dipole=0.5784694,0.3024495,-0.5287147\Quadrupole=0.9186288,-0.305671 7,-0.6129571,-2.0710282,2.2924822,-0.2427273\PG=C01 [X(C4H12N1O1)]\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 1 minutes 24.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 14:09:35 2014.