Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2014 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %NoSave %chk=H:\3rdyearlab\Project Section Ionic Liquids\Optimisation\YC_NMe3CH2OH_Opt_6 31G_DP.chk %rwf=YC_NMe3CH2OH_Opt_631G_DP.rwf Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- NMe3CH2OH ENergy ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.3998 0.00961 -0.0022 C 0.46541 -0.39188 -1.45572 H 0.52487 -1.47906 -1.51744 H -0.43691 -0.03867 -1.95213 H 1.35271 0.05657 -1.90272 C 0.40027 1.51018 0.10727 H -0.45695 1.89981 -0.4397 H 0.34337 1.7907 1.16032 H 1.3232 1.89529 -0.32643 C -0.90457 -0.56202 0.61493 H -0.87318 -0.30418 1.67785 H -0.82843 -1.64451 0.48491 O -2.00427 -0.08717 -0.05773 H -2.45806 0.60064 0.44784 C 1.57112 -0.56424 0.74664 H 1.52268 -0.24624 1.78891 H 1.53612 -1.65263 0.6849 H 2.49268 -0.19984 0.2923 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.399801 0.009613 -0.002203 2 6 0 0.465409 -0.391884 -1.455723 3 1 0 0.524874 -1.479064 -1.517440 4 1 0 -0.436907 -0.038670 -1.952127 5 1 0 1.352705 0.056573 -1.902722 6 6 0 0.400271 1.510177 0.107268 7 1 0 -0.456946 1.899809 -0.439700 8 1 0 0.343372 1.790701 1.160318 9 1 0 1.323199 1.895285 -0.326432 10 6 0 -0.904565 -0.562017 0.614925 11 1 0 -0.873182 -0.304179 1.677849 12 1 0 -0.828428 -1.644511 0.484907 13 8 0 -2.004269 -0.087169 -0.057728 14 1 0 -2.458057 0.600636 0.447840 15 6 0 1.571124 -0.564244 0.746635 16 1 0 1.522682 -0.246242 1.788912 17 1 0 1.536119 -1.652634 0.684901 18 1 0 2.492683 -0.199836 0.292304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509379 0.000000 3 H 2.127850 1.090553 0.000000 4 H 2.122408 1.088738 1.785696 0.000000 5 H 2.126547 1.090053 1.786597 1.792825 0.000000 6 C 1.504552 2.462726 3.404521 2.709410 2.657095 7 H 2.120910 2.671123 3.679983 2.458768 2.968634 8 H 2.127655 3.409141 4.230212 3.693609 3.661716 9 H 2.124511 2.691142 3.666341 3.079130 2.422070 10 C 1.552088 2.488646 2.726032 2.661269 3.437509 11 H 2.131086 3.408635 3.680324 3.665727 4.231454 12 H 2.117061 2.647477 2.422435 2.944681 3.654012 13 O 2.406658 2.854216 3.234918 2.459212 3.833267 14 H 2.952829 3.627024 4.133443 3.202124 4.510327 15 C 1.504017 2.470363 2.656609 3.404663 2.729874 16 H 2.129417 3.415654 3.667074 4.228291 3.707931 17 H 2.127533 2.705214 2.429619 3.667646 3.106577 18 H 2.123855 2.683714 2.963759 3.694041 2.486651 6 7 8 9 10 6 C 0.000000 7 H 1.088948 0.000000 8 H 1.091259 1.792337 0.000000 9 H 1.090046 1.783751 1.783655 0.000000 10 C 2.500860 2.715361 2.718471 3.447814 0.000000 11 H 2.716670 3.084612 2.477169 3.698496 1.094200 12 H 3.406519 3.681725 3.691880 4.221128 1.092929 13 O 2.891462 2.547193 3.243678 3.882572 1.373787 14 H 3.018823 2.545589 3.126001 4.071058 1.947567 15 C 2.466355 3.404705 2.687801 2.694851 2.479191 16 H 2.678197 3.673033 2.436194 3.016722 2.714680 17 H 3.409866 4.225741 3.674945 3.695383 2.674188 18 H 2.708610 3.693867 3.055360 2.477914 3.431698 11 12 13 14 15 11 H 0.000000 12 H 1.794883 0.000000 13 O 2.082950 2.025431 0.000000 14 H 2.200782 2.774482 0.966746 0.000000 15 C 2.628579 2.644490 3.695678 4.204821 0.000000 16 H 2.399137 3.030397 3.984315 4.285086 1.090786 17 H 2.934111 2.373004 3.941640 4.592044 1.090701 18 H 3.641383 3.626839 4.511961 5.017447 1.090175 16 17 18 16 H 0.000000 17 H 1.788004 0.000000 18 H 1.784066 1.783191 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 -0.399801 0.009613 0.002203 2 6 0 -0.465409 -0.391884 1.455723 3 1 0 -0.524874 -1.479064 1.517440 4 1 0 0.436907 -0.038670 1.952127 5 1 0 -1.352705 0.056573 1.902722 6 6 0 -0.400271 1.510177 -0.107268 7 1 0 0.456946 1.899809 0.439700 8 1 0 -0.343372 1.790701 -1.160318 9 1 0 -1.323199 1.895285 0.326432 10 6 0 0.904565 -0.562017 -0.614925 11 1 0 0.873182 -0.304179 -1.677849 12 1 0 0.828428 -1.644511 -0.484907 13 8 0 2.004269 -0.087169 0.057728 14 1 0 2.458057 0.600636 -0.447840 15 6 0 -1.571124 -0.564244 -0.746635 16 1 0 -1.522682 -0.246242 -1.788912 17 1 0 -1.536119 -1.652634 -0.684901 18 1 0 -2.492683 -0.199836 -0.292304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526557 2.6806674 2.6741641 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 284.9107202625 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) = -289.394710733 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 -- -19.35120 -14.63755 -10.47070 -10.41275 -10.41093 Alpha occ. eigenvalues -- -10.40422 -1.24398 -1.17537 -0.92488 -0.91949 Alpha occ. eigenvalues -- -0.90394 -0.80326 -0.73454 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66940 -0.63558 -0.60345 -0.59480 -0.58371 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57243 -0.52926 -0.48754 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06789 -0.06446 -0.06152 Alpha virt. eigenvalues -- -0.05048 -0.02880 -0.02506 -0.01872 -0.01195 Alpha virt. eigenvalues -- 0.00015 0.00597 0.01066 0.02309 0.03735 Alpha virt. eigenvalues -- 0.04673 0.07488 0.29049 0.29676 0.30072 Alpha virt. eigenvalues -- 0.31339 0.33229 0.37272 0.42199 0.43039 Alpha virt. eigenvalues -- 0.46485 0.53792 0.54774 0.56263 0.58453 Alpha virt. eigenvalues -- 0.59623 0.62402 0.64448 0.66467 0.66781 Alpha virt. eigenvalues -- 0.68401 0.69456 0.70826 0.72210 0.73158 Alpha virt. eigenvalues -- 0.74010 0.74216 0.75658 0.77518 0.78096 Alpha virt. eigenvalues -- 0.83375 0.89918 0.99095 1.03812 1.06084 Alpha virt. eigenvalues -- 1.19253 1.26022 1.26809 1.27805 1.30660 Alpha virt. eigenvalues -- 1.31488 1.42949 1.43173 1.55249 1.60220 Alpha virt. eigenvalues -- 1.60803 1.62954 1.63728 1.64962 1.65623 Alpha virt. eigenvalues -- 1.68969 1.69911 1.72334 1.82397 1.82515 Alpha virt. eigenvalues -- 1.83683 1.85763 1.86323 1.87875 1.89284 Alpha virt. eigenvalues -- 1.90825 1.91284 1.91722 1.93143 1.93496 Alpha virt. eigenvalues -- 2.05315 2.11112 2.11923 2.14392 2.20446 Alpha virt. eigenvalues -- 2.22426 2.23132 2.27114 2.39898 2.40656 Alpha virt. eigenvalues -- 2.41756 2.44852 2.45097 2.46127 2.47679 Alpha virt. eigenvalues -- 2.48939 2.50546 2.52997 2.63699 2.66903 Alpha virt. eigenvalues -- 2.68475 2.70193 2.73472 2.74418 2.74764 Alpha virt. eigenvalues -- 2.76851 2.81844 2.97623 3.03967 3.04953 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22178 3.22350 3.23883 Alpha virt. eigenvalues -- 3.25560 3.28290 3.31109 3.33361 3.79771 Alpha virt. eigenvalues -- 3.98776 4.31208 4.33466 4.34008 4.34735 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35120 -14.63755 -10.47070 -10.41275 -10.41093 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 0.00001 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 0.00003 16 2 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 17 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 18 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 19 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 20 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 21 3S 0.00029 -0.00025 0.00171 0.00155 0.00153 22 3PX 0.00015 -0.00006 0.00121 -0.00104 0.00005 23 3PY 0.00018 -0.00001 -0.00059 -0.00046 0.00141 24 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00020 25 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 26 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 27 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 28 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 29 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 30 4YZ 0.00001 -0.00008 0.00000 0.00002 -0.00010 31 3 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 32 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 33 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 34 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 35 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 36 4 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 37 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 38 3PX 0.00002 0.00001 -0.00005 -0.00002 0.00002 39 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 40 3PZ 0.00006 0.00005 0.00003 0.00000 0.00002 41 5 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 42 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 43 3PX -0.00002 -0.00001 0.00003 0.00006 -0.00002 44 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 45 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 46 6 C 1S 0.00001 0.00000 -0.00018 -0.00270 0.99298 47 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 48 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 49 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 50 2PZ 0.00001 0.00002 0.00007 0.00007 0.00002 51 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 52 3PX -0.00001 -0.00005 0.00123 -0.00103 -0.00002 53 3PY -0.00003 0.00009 -0.00082 -0.00074 0.00126 54 3PZ 0.00004 0.00000 -0.00057 -0.00072 -0.00011 55 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 56 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 57 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00880 58 4XY -0.00002 0.00001 -0.00008 0.00008 0.00000 59 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 60 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 61 7 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 62 2S -0.00011 -0.00001 -0.00040 0.00061 0.00253 63 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 64 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 65 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 66 8 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 67 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 68 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 69 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 70 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 71 9 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 72 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 73 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 74 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 75 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 76 10 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 77 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 78 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00003 79 2PY 0.00006 0.00009 0.00064 0.00002 -0.00015 80 2PZ 0.00021 0.00010 0.00070 0.00003 0.00004 81 3S -0.00186 0.00013 -0.01612 0.00088 0.00203 82 3PX -0.00091 0.00007 0.00155 -0.00163 -0.00001 83 3PY -0.00001 0.00006 -0.00065 -0.00056 0.00165 84 3PZ -0.00091 0.00011 -0.00115 -0.00081 0.00002 85 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 86 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 87 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 88 4XY 0.00002 -0.00010 0.00019 -0.00001 -0.00007 89 4XZ 0.00006 -0.00011 0.00020 -0.00002 0.00002 90 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 91 11 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 92 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 93 3PX 0.00001 0.00004 -0.00007 0.00008 -0.00001 94 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 95 3PZ -0.00005 -0.00003 -0.00009 0.00003 -0.00003 96 12 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 97 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 98 3PX -0.00004 0.00004 -0.00008 0.00009 0.00000 99 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 100 3PZ 0.00001 -0.00003 0.00007 0.00006 -0.00002 101 13 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 102 2S 0.02595 0.00010 -0.00033 -0.00025 0.00009 103 2PX -0.00030 -0.00001 0.00012 0.00001 0.00002 104 2PY 0.00045 0.00000 0.00005 0.00004 -0.00002 105 2PZ -0.00098 0.00000 0.00008 0.00004 -0.00001 106 3S 0.01196 -0.00039 0.00276 0.00146 -0.00079 107 3PX -0.00044 0.00020 -0.00047 -0.00038 0.00033 108 3PY -0.00024 0.00001 -0.00013 -0.00031 0.00002 109 3PZ -0.00010 0.00003 0.00018 -0.00031 0.00021 110 4XX -0.00805 -0.00002 -0.00054 -0.00011 0.00000 111 4YY -0.00800 0.00006 -0.00024 -0.00015 0.00007 112 4ZZ -0.00803 0.00006 -0.00036 -0.00014 -0.00003 113 4XY 0.00002 0.00000 -0.00026 0.00002 0.00000 114 4XZ -0.00006 0.00000 -0.00032 0.00004 -0.00001 115 4YZ -0.00004 0.00000 -0.00010 0.00003 0.00002 116 14 H 1S 0.00033 0.00001 0.00009 -0.00001 0.00002 117 2S -0.00116 -0.00001 0.00033 0.00016 -0.00023 118 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0.00000 0.00000 127 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 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 0.00000 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 C 1S 2.05237 122 2S -0.01284 0.31488 123 2PX 0.00000 0.00000 0.35689 124 2PY 0.00000 0.00000 0.00000 0.41849 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.40443 126 3S -0.03246 0.23071 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.07493 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.10519 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.09752 130 4XX -0.00111 -0.00566 0.00000 0.00000 0.00000 131 4YY -0.00111 -0.00559 0.00000 0.00000 0.00000 132 4ZZ -0.00110 -0.00568 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00189 0.03091 0.00036 0.00919 0.09072 137 2S -0.00098 0.01426 0.00022 0.00496 0.04841 138 3PX 0.00000 0.00001 0.00090 0.00000 -0.00004 139 3PY -0.00002 0.00028 0.00001 0.00065 0.00042 140 3PZ -0.00023 0.00277 -0.00001 0.00057 0.00233 141 17 H 1S -0.00190 0.03100 0.00022 0.09963 0.00046 142 2S -0.00099 0.01452 0.00014 0.05246 0.00026 143 3PX 0.00000 0.00001 0.00090 -0.00003 0.00000 144 3PY -0.00026 0.00304 0.00000 0.00295 0.00002 145 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00102 146 18 H 1S -0.00192 0.03139 0.06962 0.01194 0.01861 147 2S -0.00108 0.01526 0.03627 0.00630 0.00980 148 3PX -0.00018 0.00212 0.00126 0.00057 0.00087 149 3PY -0.00003 0.00037 0.00039 0.00054 0.00017 150 3PZ -0.00005 0.00058 0.00061 0.00017 0.00028 126 127 128 129 130 126 3S 0.29109 127 3PX 0.00000 0.05468 128 3PY 0.00000 0.00000 0.08465 129 3PZ 0.00000 0.00000 0.00000 0.07602 130 4XX -0.00554 0.00000 0.00000 0.00000 0.00157 131 4YY -0.00324 0.00000 0.00000 0.00000 -0.00011 132 4ZZ -0.00384 0.00000 0.00000 0.00000 -0.00004 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.04315 0.00051 0.00659 0.05471 -0.00113 137 2S 0.02296 0.00043 0.00546 0.04598 -0.00221 138 3PX 0.00001 0.00047 0.00000 -0.00001 0.00000 139 3PY 0.00018 0.00000 0.00047 0.00008 -0.00001 140 3PZ 0.00153 0.00000 0.00014 0.00009 -0.00004 141 17 H 1S 0.04351 0.00033 0.06140 0.00048 -0.00112 142 2S 0.02373 0.00027 0.05064 0.00040 -0.00219 143 3PX 0.00001 0.00047 -0.00001 0.00000 0.00000 144 3PY 0.00171 0.00000 0.00017 0.00001 -0.00005 145 3PZ 0.00001 0.00000 0.00000 0.00060 0.00000 146 18 H 1S 0.04397 0.04039 0.00859 0.01324 0.00136 147 2S 0.02475 0.03356 0.00695 0.01082 0.00188 148 3PX 0.00114 -0.00006 0.00013 0.00020 0.00002 149 3PY 0.00023 0.00006 0.00043 0.00005 -0.00003 150 3PZ 0.00036 0.00009 0.00005 0.00028 -0.00005 131 132 133 134 135 131 4YY 0.00157 132 4ZZ -0.00011 0.00141 133 4XY 0.00000 0.00000 0.00082 134 4XZ 0.00000 0.00000 0.00000 0.00118 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 136 16 H 1S -0.00114 0.00381 0.00001 0.00006 0.00121 137 2S -0.00174 0.00365 0.00000 0.00001 0.00022 138 3PX 0.00000 0.00000 0.00002 -0.00007 0.00000 139 3PY -0.00001 -0.00002 0.00000 0.00000 -0.00003 140 3PZ -0.00008 0.00004 0.00000 0.00000 0.00004 141 17 H 1S 0.00497 -0.00116 0.00004 0.00000 0.00007 142 2S 0.00431 -0.00220 0.00001 0.00000 0.00001 143 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 144 3PY 0.00006 -0.00006 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 146 18 H 1S -0.00109 -0.00096 0.00118 0.00182 0.00034 147 2S -0.00156 -0.00117 0.00021 0.00033 0.00005 148 3PX -0.00006 -0.00006 0.00002 0.00004 0.00003 149 3PY -0.00001 -0.00002 -0.00002 0.00002 0.00000 150 3PZ -0.00002 0.00000 0.00002 -0.00002 0.00000 136 137 138 139 140 136 16 H 1S 0.21420 137 2S 0.09335 0.10458 138 3PX 0.00000 0.00000 0.00011 139 3PY 0.00000 0.00000 0.00000 0.00015 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 141 17 H 1S -0.00041 -0.00540 0.00000 0.00008 0.00001 142 2S -0.00534 -0.01301 0.00000 0.00024 -0.00007 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00003 -0.00003 0.00000 0.00000 0.00000 145 3PZ 0.00006 0.00020 0.00000 0.00000 0.00000 146 18 H 1S -0.00039 -0.00542 0.00005 0.00000 0.00004 147 2S -0.00512 -0.01280 0.00016 0.00000 0.00002 148 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00008 0.00023 0.00000 0.00000 0.00000 141 142 143 144 145 141 17 H 1S 0.21391 142 2S 0.09220 0.10239 143 3PX 0.00000 0.00000 0.00011 144 3PY 0.00000 0.00000 0.00000 0.00050 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 146 18 H 1S -0.00039 -0.00529 0.00005 0.00004 0.00001 147 2S -0.00513 -0.01288 0.00016 -0.00001 0.00003 148 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 149 3PY 0.00008 0.00025 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 147 148 149 150 146 18 H 1S 0.21335 147 2S 0.09133 0.10017 148 3PX 0.00000 0.00000 0.00040 149 3PY 0.00000 0.00000 0.00000 0.00016 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 N 1S 1.99181 2 2S 0.78158 3 2PX 0.82651 4 2PY 0.81909 5 2PZ 0.82316 6 3S 0.89034 7 3PX 0.41229 8 3PY 0.41530 9 3PZ 0.42260 10 4XX -0.00364 11 4YY -0.00225 12 4ZZ -0.00289 13 4XY 0.00951 14 4XZ 0.01033 15 4YZ 0.00915 16 2 C 1S 1.99208 17 2S 0.69438 18 2PX 0.77103 19 2PY 0.74886 20 2PZ 0.57294 21 3S 0.60799 22 3PX 0.35292 23 3PY 0.33100 24 3PZ 0.13232 25 4XX -0.00828 26 4YY -0.00687 27 4ZZ -0.00276 28 4XY 0.00420 29 4XZ 0.00750 30 4YZ 0.00553 31 3 H 1S 0.52650 32 2S 0.28604 33 3PX 0.00235 34 3PY 0.00800 35 3PZ 0.00152 36 4 H 1S 0.52185 37 2S 0.26501 38 3PX 0.00658 39 3PY 0.00265 40 3PZ 0.00297 41 5 H 1S 0.52614 42 2S 0.28512 43 3PX 0.00597 44 3PY 0.00303 45 3PZ 0.00287 46 6 C 1S 1.99207 47 2S 0.69353 48 2PX 0.76705 49 2PY 0.56643 50 2PZ 0.76109 51 3S 0.60602 52 3PX 0.36036 53 3PY 0.11897 54 3PZ 0.34337 55 4XX -0.00845 56 4YY -0.00102 57 4ZZ -0.00785 58 4XY 0.00613 59 4XZ 0.00567 60 4YZ 0.00518 61 7 H 1S 0.52465 62 2S 0.28106 63 3PX 0.00589 64 3PY 0.00246 65 3PZ 0.00371 66 8 H 1S 0.52685 67 2S 0.29062 68 3PX 0.00232 69 3PY 0.00207 70 3PZ 0.00743 71 9 H 1S 0.52476 72 2S 0.27901 73 3PX 0.00624 74 3PY 0.00248 75 3PZ 0.00314 76 10 C 1S 1.99218 77 2S 0.70325 78 2PX 0.56231 79 2PY 0.73608 80 2PZ 0.70939 81 3S 0.48651 82 3PX 0.09294 83 3PY 0.28222 84 3PZ 0.21745 85 4XX 0.00598 86 4YY -0.00312 87 4ZZ -0.00250 88 4XY 0.01430 89 4XZ 0.01660 90 4YZ 0.00628 91 11 H 1S 0.53551 92 2S 0.29276 93 3PX 0.00128 94 3PY 0.00211 95 3PZ 0.00805 96 12 H 1S 0.53481 97 2S 0.27948 98 3PX 0.00105 99 3PY 0.00821 100 3PZ 0.00181 101 13 O 1S 1.99240 102 2S 0.89610 103 2PX 0.92135 104 2PY 0.99842 105 2PZ 1.01392 106 3S 0.97701 107 3PX 0.50566 108 3PY 0.57524 109 3PZ 0.60583 110 4XX 0.00323 111 4YY -0.00691 112 4ZZ -0.00985 113 4XY 0.00272 114 4XZ 0.00748 115 4YZ 0.00589 116 14 H 1S 0.48412 117 2S 0.12162 118 3PX 0.01147 119 3PY 0.01638 120 3PZ 0.01196 121 15 C 1S 1.99207 122 2S 0.69368 123 2PX 0.64373 124 2PY 0.73620 125 2PZ 0.71506 126 3S 0.60578 127 3PX 0.20781 128 3PY 0.31591 129 3PZ 0.28969 130 4XX -0.00577 131 4YY -0.00675 132 4ZZ -0.00747 133 4XY 0.00623 134 4XZ 0.00910 135 4YZ 0.00430 136 16 H 1S 0.52618 137 2S 0.28455 138 3PX 0.00175 139 3PY 0.00250 140 3PZ 0.00765 141 17 H 1S 0.52561 142 2S 0.28174 143 3PX 0.00177 144 3PY 0.00810 145 3PZ 0.00204 146 18 H 1S 0.52453 147 2S 0.27956 148 3PX 0.00646 149 3PY 0.00264 150 3PZ 0.00281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962710 0.234248 -0.030265 -0.028615 -0.029285 0.224991 2 C 0.234248 4.938370 0.389054 0.389130 0.391111 -0.046607 3 H -0.030265 0.389054 0.506148 -0.021552 -0.024009 0.003872 4 H -0.028615 0.389130 -0.021552 0.473925 -0.022294 -0.003009 5 H -0.029285 0.391111 -0.024009 -0.022294 0.505051 -0.003233 6 C 0.224991 -0.046607 0.003872 -0.003009 -0.003233 4.942841 7 H -0.032480 -0.002795 0.000042 0.003210 -0.000539 0.386657 8 H -0.030466 0.003934 -0.000202 0.000014 0.000049 0.387524 9 H -0.028515 -0.003367 0.000018 -0.000306 0.003391 0.392134 10 C 0.166007 -0.039830 -0.002218 -0.005791 0.003544 -0.033158 11 H -0.039475 0.004344 -0.000023 0.000335 -0.000158 -0.005403 12 H -0.049021 -0.004816 0.003721 -0.000240 -0.000041 0.004599 13 O -0.062651 -0.004482 -0.000240 0.010998 0.000073 -0.000072 14 H 0.000504 0.000025 0.000003 -0.000287 -0.000005 0.001963 15 C 0.232368 -0.043551 -0.002707 0.003704 -0.003298 -0.042090 16 H -0.029710 0.003937 0.000042 -0.000182 -0.000008 -0.003088 17 H -0.029925 -0.003418 0.003248 0.000016 -0.000319 0.004071 18 H -0.027533 -0.002435 -0.000521 0.000008 0.003101 -0.003455 7 8 9 10 11 12 1 N -0.032480 -0.030466 -0.028515 0.166007 -0.039475 -0.049021 2 C -0.002795 0.003934 -0.003367 -0.039830 0.004344 -0.004816 3 H 0.000042 -0.000202 0.000018 -0.002218 -0.000023 0.003721 4 H 0.003210 0.000014 -0.000306 -0.005791 0.000335 -0.000240 5 H -0.000539 0.000049 0.003391 0.003544 -0.000158 -0.000041 6 C 0.386657 0.387524 0.392134 -0.033158 -0.005403 0.004599 7 H 0.498057 -0.023870 -0.021863 -0.003745 0.000186 0.000225 8 H -0.023870 0.514784 -0.023197 -0.002084 0.003611 -0.000034 9 H -0.021863 -0.023197 0.493730 0.003682 -0.000040 -0.000144 10 C -0.003745 -0.002084 0.003682 4.733960 0.386343 0.402652 11 H 0.000186 0.003611 -0.000040 0.386343 0.556353 -0.033488 12 H 0.000225 -0.000034 -0.000144 0.402652 -0.033488 0.530721 13 O 0.010603 -0.000486 0.000206 0.274662 -0.025104 -0.037693 14 H 0.000186 -0.000044 -0.000017 -0.025467 -0.011234 0.005446 15 C 0.004095 -0.003166 -0.002634 -0.035607 0.000325 -0.000517 16 H 0.000036 0.003268 -0.000390 -0.003348 0.003936 -0.000397 17 H -0.000187 0.000003 0.000011 -0.002547 -0.000738 0.004638 18 H -0.000054 -0.000340 0.002944 0.002801 -0.000067 -0.000248 13 14 15 16 17 18 1 N -0.062651 0.000504 0.232368 -0.029710 -0.029925 -0.027533 2 C -0.004482 0.000025 -0.043551 0.003937 -0.003418 -0.002435 3 H -0.000240 0.000003 -0.002707 0.000042 0.003248 -0.000521 4 H 0.010998 -0.000287 0.003704 -0.000182 0.000016 0.000008 5 H 0.000073 -0.000005 -0.003298 -0.000008 -0.000319 0.003101 6 C -0.000072 0.001963 -0.042090 -0.003088 0.004071 -0.003455 7 H 0.010603 0.000186 0.004095 0.000036 -0.000187 -0.000054 8 H -0.000486 -0.000044 -0.003166 0.003268 0.000003 -0.000340 9 H 0.000206 -0.000017 -0.002634 -0.000390 0.000011 0.002944 10 C 0.274662 -0.025467 -0.035607 -0.003348 -0.002547 0.002801 11 H -0.025104 -0.011234 0.000325 0.003936 -0.000738 -0.000067 12 H -0.037693 0.005446 -0.000517 -0.000397 0.004638 -0.000248 13 O 8.022956 0.297607 0.002115 0.000025 0.000046 -0.000081 14 H 0.297607 0.376964 -0.000083 -0.000013 0.000004 0.000003 15 C 0.002115 -0.000083 4.920476 0.389134 0.389718 0.391296 16 H 0.000025 -0.000013 0.389134 0.506212 -0.023639 -0.023196 17 H 0.000046 0.000004 0.389718 -0.023639 0.501417 -0.023138 18 H -0.000081 0.000003 0.391296 -0.023196 -0.023138 0.496906 Mulliken charges: 1 1 N -0.402887 2 C -0.202852 3 H 0.175588 4 H 0.200936 5 H 0.176870 6 C -0.208539 7 H 0.182235 8 H 0.170701 9 H 0.184357 10 C 0.180142 11 H 0.160297 12 H 0.174637 13 O -0.488484 14 H 0.354446 15 C -0.199576 16 H 0.177379 17 H 0.180739 18 H 0.184010 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402887 2 C 0.350542 6 C 0.328755 10 C 0.515076 13 O -0.134038 15 C 0.342552 Electronic spatial extent (au): = 608.4373 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4710 Y= 0.7951 Z= -1.3278 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4050 YY= -30.0487 ZZ= -30.4795 XY= 2.8454 XZ= -3.0288 YZ= -0.3181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2394 YY= -0.4043 ZZ= -0.8351 XY= 2.8454 XZ= -3.0288 YZ= -0.3181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8716 YYY= 1.2339 ZZZ= 0.5224 XYY= 1.6983 XXY= 7.7976 XXZ= -7.8038 XZZ= 0.7656 YZZ= -0.3656 YYZ= -0.6030 XYZ= -1.4689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.0346 YYYY= -175.1593 ZZZZ= -176.1249 XXXY= 22.9994 XXXZ= -16.1208 YYYX= 1.3581 YYYZ= -0.8390 ZZZX= -1.9044 ZZZY= -3.4287 XXYY= -82.1277 XXZZ= -82.6369 YYZZ= -62.5608 XXYZ= 1.0204 YYXZ= -1.2856 ZZXY= 1.5973 N-N= 2.849107202625D+02 E-N=-1.231908137406D+03 KE= 2.866398618930D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351198 29.027824 2 O -14.637551 21.960084 3 O -10.470701 15.888908 4 O -10.412750 15.883941 5 O -10.410925 15.883882 6 O -10.404223 15.883937 7 O -1.243982 2.353277 8 O -1.175374 1.985148 9 O -0.924885 1.422198 10 O -0.919486 1.421044 11 O -0.903936 1.626724 12 O -0.803257 1.580218 13 O -0.734543 1.536097 14 O -0.708028 1.244726 15 O -0.697223 1.266372 16 O -0.669402 1.337428 17 O -0.635580 1.332462 18 O -0.603449 1.142064 19 O -0.594800 1.253130 20 O -0.583715 1.358752 21 O -0.577592 1.185028 22 O -0.574776 1.227141 23 O -0.572427 1.231140 24 O -0.529264 2.014142 25 O -0.487541 2.274266 26 V -0.124583 1.110249 27 V -0.097217 1.335870 28 V -0.067894 1.396420 29 V -0.064464 1.362012 30 V -0.061521 1.748178 31 V -0.050476 1.450913 32 V -0.028804 1.349454 33 V -0.025065 1.388311 34 V -0.018721 1.512466 35 V -0.011945 1.092380 36 V 0.000151 1.311605 37 V 0.005970 1.114110 38 V 0.010655 1.306190 39 V 0.023088 1.306537 40 V 0.037353 1.154309 41 V 0.046728 1.134883 42 V 0.074876 1.979826 43 V 0.290492 1.712393 44 V 0.296759 1.832182 45 V 0.300719 1.836736 46 V 0.313385 1.716801 47 V 0.332287 2.453124 48 V 0.372720 2.480498 49 V 0.421987 1.879994 50 V 0.430395 1.804067 51 V 0.464845 1.872892 52 V 0.537924 2.608353 53 V 0.547742 2.594873 54 V 0.562632 2.770146 55 V 0.584531 2.222571 56 V 0.596226 2.353937 57 V 0.624022 2.256827 58 V 0.644480 2.401200 59 V 0.664672 2.329256 60 V 0.667809 2.385845 61 V 0.684010 2.186057 62 V 0.694558 2.309020 63 V 0.708262 2.313058 64 V 0.722099 2.208635 65 V 0.731581 2.517046 66 V 0.740100 2.493549 67 V 0.742157 2.439680 68 V 0.756577 2.544380 69 V 0.775176 2.530814 70 V 0.780961 2.531192 71 V 0.833748 2.829702 72 V 0.899175 3.143548 73 V 0.990955 2.654468 74 V 1.038116 2.401616 75 V 1.060839 2.419932 76 V 1.192533 2.555203 77 V 1.260218 2.474892 78 V 1.268087 2.487568 79 V 1.278053 2.570593 80 V 1.306601 2.569783 81 V 1.314878 2.586985 82 V 1.429491 2.723151 83 V 1.431726 2.727621 84 V 1.552486 3.178881 85 V 1.602200 3.028279 86 V 1.608033 3.086876 87 V 1.629541 3.177705 88 V 1.637282 3.130060 89 V 1.649619 3.207800 90 V 1.656226 2.980221 91 V 1.689690 3.243542 92 V 1.699109 3.453572 93 V 1.723344 3.258339 94 V 1.823974 2.907962 95 V 1.825147 3.010836 96 V 1.836827 2.911764 97 V 1.857628 3.310440 98 V 1.863229 3.238995 99 V 1.878753 3.248205 100 V 1.892838 3.426939 101 V 1.908255 3.284141 102 V 1.912836 3.223565 103 V 1.917221 3.301606 104 V 1.931428 3.176966 105 V 1.934956 3.318584 106 V 2.053148 3.506842 107 V 2.111123 3.441769 108 V 2.119231 3.458634 109 V 2.143917 3.477289 110 V 2.204455 3.393351 111 V 2.224258 3.406467 112 V 2.231324 3.435162 113 V 2.271136 3.529168 114 V 2.398981 3.661600 115 V 2.406556 3.750238 116 V 2.417559 3.646749 117 V 2.448516 3.594464 118 V 2.450968 3.622437 119 V 2.461270 3.714343 120 V 2.476792 3.641254 121 V 2.489385 3.755929 122 V 2.505462 3.878627 123 V 2.529972 3.877275 124 V 2.636987 4.285341 125 V 2.669035 3.798020 126 V 2.684751 3.959155 127 V 2.701934 3.959525 128 V 2.734717 4.104400 129 V 2.744185 4.158277 130 V 2.747642 4.176021 131 V 2.768505 4.278342 132 V 2.818444 4.288119 133 V 2.976230 4.922416 134 V 3.039669 4.970810 135 V 3.049531 4.958326 136 V 3.068316 5.015569 137 V 3.210180 5.058724 138 V 3.221775 5.099681 139 V 3.223498 5.206389 140 V 3.238828 5.190890 141 V 3.255601 5.142559 142 V 3.282901 5.634845 143 V 3.311086 5.196176 144 V 3.333611 5.350142 145 V 3.797710 9.891213 146 V 3.987759 10.414428 147 V 4.312084 10.165877 148 V 4.334662 10.116302 149 V 4.340082 10.137185 150 V 4.347349 10.183511 Total kinetic energy from orbitals= 2.866398618929D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NMe3CH2OH ENergy Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99949 -14.46980 2 N 1 S Val( 2S) 1.27219 -0.81624 3 N 1 S Ryd( 3S) 0.00100 1.51654 4 N 1 S Ryd( 4S) 0.00003 3.90285 5 N 1 px Val( 2p) 1.35120 -0.49135 6 N 1 px Ryd( 3p) 0.00048 0.78584 7 N 1 py Val( 2p) 1.34181 -0.48967 8 N 1 py Ryd( 3p) 0.00061 0.80150 9 N 1 pz Val( 2p) 1.34974 -0.48998 10 N 1 pz Ryd( 3p) 0.00060 0.80498 11 N 1 dxy Ryd( 3d) 0.00082 1.89339 12 N 1 dxz Ryd( 3d) 0.00095 1.96273 13 N 1 dyz Ryd( 3d) 0.00079 1.84217 14 N 1 dx2y2 Ryd( 3d) 0.00092 2.09372 15 N 1 dz2 Ryd( 3d) 0.00095 2.08155 16 C 2 S Cor( 1S) 1.99946 -10.28108 17 C 2 S Val( 2S) 1.11570 -0.46702 18 C 2 S Ryd( 3S) 0.00133 1.11955 19 C 2 S Ryd( 4S) 0.00002 4.14312 20 C 2 px Val( 2p) 1.29232 -0.29197 21 C 2 px Ryd( 3p) 0.00333 0.53693 22 C 2 py Val( 2p) 1.24930 -0.28959 23 C 2 py Ryd( 3p) 0.00318 0.52435 24 C 2 pz Val( 2p) 0.81959 -0.25661 25 C 2 pz Ryd( 3p) 0.00343 0.41722 26 C 2 dxy Ryd( 3d) 0.00050 2.07783 27 C 2 dxz Ryd( 3d) 0.00057 2.14298 28 C 2 dyz Ryd( 3d) 0.00048 1.94895 29 C 2 dx2y2 Ryd( 3d) 0.00086 2.29563 30 C 2 dz2 Ryd( 3d) 0.00131 2.10831 31 H 3 S Val( 1S) 0.73332 -0.08690 32 H 3 S Ryd( 2S) 0.00051 0.48618 33 H 3 px Ryd( 2p) 0.00006 2.18258 34 H 3 py Ryd( 2p) 0.00038 2.83646 35 H 3 pz Ryd( 2p) 0.00006 2.11053 36 H 4 S Val( 1S) 0.71595 -0.06908 37 H 4 S Ryd( 2S) 0.00104 0.50178 38 H 4 px Ryd( 2p) 0.00030 2.63802 39 H 4 py Ryd( 2p) 0.00007 2.25088 40 H 4 pz Ryd( 2p) 0.00015 2.27495 41 H 5 S Val( 1S) 0.73255 -0.08633 42 H 5 S Ryd( 2S) 0.00050 0.48132 43 H 5 px Ryd( 2p) 0.00026 2.61497 44 H 5 py Ryd( 2p) 0.00010 2.27626 45 H 5 pz Ryd( 2p) 0.00015 2.23542 46 C 6 S Cor( 1S) 1.99946 -10.28745 47 C 6 S Val( 2S) 1.11206 -0.47225 48 C 6 S Ryd( 3S) 0.00128 1.10865 49 C 6 S Ryd( 4S) 0.00002 4.13883 50 C 6 px Val( 2p) 1.29137 -0.30014 51 C 6 px Ryd( 3p) 0.00357 0.52145 52 C 6 py Val( 2p) 0.79469 -0.26060 53 C 6 py Ryd( 3p) 0.00343 0.39867 54 C 6 pz Val( 2p) 1.28101 -0.29834 55 C 6 pz Ryd( 3p) 0.00314 0.52814 56 C 6 dxy Ryd( 3d) 0.00045 2.04222 57 C 6 dxz Ryd( 3d) 0.00062 2.16253 58 C 6 dyz Ryd( 3d) 0.00038 1.98289 59 C 6 dx2y2 Ryd( 3d) 0.00129 2.13495 60 C 6 dz2 Ryd( 3d) 0.00099 2.22070 61 H 7 S Val( 1S) 0.72701 -0.08689 62 H 7 S Ryd( 2S) 0.00139 0.48946 63 H 7 px Ryd( 2p) 0.00025 2.58329 64 H 7 py Ryd( 2p) 0.00013 2.19878 65 H 7 pz Ryd( 2p) 0.00014 2.34070 66 H 8 S Val( 1S) 0.73694 -0.09747 67 H 8 S Ryd( 2S) 0.00053 0.47600 68 H 8 px Ryd( 2p) 0.00006 2.16955 69 H 8 py Ryd( 2p) 0.00010 2.14772 70 H 8 pz Ryd( 2p) 0.00034 2.78133 71 H 9 S Val( 1S) 0.72691 -0.08818 72 H 9 S Ryd( 2S) 0.00050 0.47609 73 H 9 px Ryd( 2p) 0.00027 2.64487 74 H 9 py Ryd( 2p) 0.00012 2.19345 75 H 9 pz Ryd( 2p) 0.00010 2.27834 76 C 10 S Cor( 1S) 1.99939 -10.36045 77 C 10 S Val( 2S) 1.01799 -0.45905 78 C 10 S Ryd( 3S) 0.00457 1.04937 79 C 10 S Ryd( 4S) 0.00008 4.14410 80 C 10 px Val( 2p) 0.67568 -0.26021 81 C 10 px Ryd( 3p) 0.00603 0.44320 82 C 10 py Val( 2p) 1.12942 -0.30104 83 C 10 py Ryd( 3p) 0.00347 0.54375 84 C 10 pz Val( 2p) 1.06222 -0.28876 85 C 10 pz Ryd( 3p) 0.00469 0.56183 86 C 10 dxy Ryd( 3d) 0.00160 1.95283 87 C 10 dxz Ryd( 3d) 0.00176 2.00841 88 C 10 dyz Ryd( 3d) 0.00088 1.94085 89 C 10 dx2y2 Ryd( 3d) 0.00228 2.17433 90 C 10 dz2 Ryd( 3d) 0.00158 2.26412 91 H 11 S Val( 1S) 0.76097 -0.11532 92 H 11 S Ryd( 2S) 0.00098 0.45768 93 H 11 px Ryd( 2p) 0.00006 2.15285 94 H 11 py Ryd( 2p) 0.00007 2.23199 95 H 11 pz Ryd( 2p) 0.00045 2.79122 96 H 12 S Val( 1S) 0.74924 -0.09731 97 H 12 S Ryd( 2S) 0.00120 0.46599 98 H 12 px Ryd( 2p) 0.00004 2.15538 99 H 12 py Ryd( 2p) 0.00047 2.81749 100 H 12 pz Ryd( 2p) 0.00006 2.24619 101 O 13 S Cor( 1S) 1.99981 -19.16043 102 O 13 S Val( 2S) 1.66986 -1.07325 103 O 13 S Ryd( 3S) 0.00102 1.32587 104 O 13 S Ryd( 4S) 0.00002 3.52337 105 O 13 px Val( 2p) 1.58203 -0.48100 106 O 13 px Ryd( 3p) 0.00198 0.91852 107 O 13 py Val( 2p) 1.70639 -0.47966 108 O 13 py Ryd( 3p) 0.00196 0.95946 109 O 13 pz Val( 2p) 1.75515 -0.49421 110 O 13 pz Ryd( 3p) 0.00131 0.92595 111 O 13 dxy Ryd( 3d) 0.00080 2.19768 112 O 13 dxz Ryd( 3d) 0.00132 2.19179 113 O 13 dyz Ryd( 3d) 0.00152 2.16133 114 O 13 dx2y2 Ryd( 3d) 0.00046 2.00893 115 O 13 dz2 Ryd( 3d) 0.00203 1.86939 116 H 14 S Val( 1S) 0.47545 -0.01560 117 H 14 S Ryd( 2S) 0.00097 0.45380 118 H 14 px Ryd( 2p) 0.00087 2.32649 119 H 14 py Ryd( 2p) 0.00101 2.51298 120 H 14 pz Ryd( 2p) 0.00090 2.40046 121 C 15 S Cor( 1S) 1.99946 -10.28955 122 C 15 S Val( 2S) 1.11166 -0.47383 123 C 15 S Ryd( 3S) 0.00117 1.11097 124 C 15 S Ryd( 4S) 0.00002 4.13696 125 C 15 px Val( 2p) 0.98812 -0.27740 126 C 15 px Ryd( 3p) 0.00304 0.45112 127 C 15 py Val( 2p) 1.21545 -0.29499 128 C 15 py Ryd( 3p) 0.00308 0.50628 129 C 15 pz Val( 2p) 1.16325 -0.29060 130 C 15 pz Ryd( 3p) 0.00308 0.49367 131 C 15 dxy Ryd( 3d) 0.00061 1.99124 132 C 15 dxz Ryd( 3d) 0.00088 2.06962 133 C 15 dyz Ryd( 3d) 0.00047 1.98817 134 C 15 dx2y2 Ryd( 3d) 0.00095 2.24830 135 C 15 dz2 Ryd( 3d) 0.00082 2.24277 136 H 16 S Val( 1S) 0.73251 -0.09408 137 H 16 S Ryd( 2S) 0.00058 0.47718 138 H 16 px Ryd( 2p) 0.00006 2.12766 139 H 16 py Ryd( 2p) 0.00007 2.20792 140 H 16 pz Ryd( 2p) 0.00038 2.77180 141 H 17 S Val( 1S) 0.73010 -0.09191 142 H 17 S Ryd( 2S) 0.00058 0.47972 143 H 17 px Ryd( 2p) 0.00006 2.12296 144 H 17 py Ryd( 2p) 0.00039 2.83105 145 H 17 pz Ryd( 2p) 0.00005 2.15480 146 H 18 S Val( 1S) 0.72511 -0.08820 147 H 18 S Ryd( 2S) 0.00055 0.47398 148 H 18 px Ryd( 2p) 0.00033 2.62508 149 H 18 py Ryd( 2p) 0.00008 2.23227 150 H 18 pz Ryd( 2p) 0.00009 2.26133 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.32156 1.99949 5.31493 0.00713 7.32156 C 2 -0.49138 1.99946 4.47692 0.01501 6.49138 H 3 0.26567 0.00000 0.73332 0.00101 0.73433 H 4 0.28249 0.00000 0.71595 0.00156 0.71751 H 5 0.26645 0.00000 0.73255 0.00100 0.73355 C 6 -0.49377 1.99946 4.47913 0.01518 6.49377 H 7 0.27109 0.00000 0.72701 0.00190 0.72891 H 8 0.26202 0.00000 0.73694 0.00104 0.73798 H 9 0.27209 0.00000 0.72691 0.00099 0.72791 C 10 0.08835 1.99939 3.88531 0.02695 5.91165 H 11 0.23747 0.00000 0.76097 0.00156 0.76253 H 12 0.24899 0.00000 0.74924 0.00177 0.75101 O 13 -0.72568 1.99981 6.71344 0.01243 8.72568 H 14 0.52080 0.00000 0.47545 0.00375 0.47920 C 15 -0.49208 1.99946 4.47849 0.01413 6.49208 H 16 0.26641 0.00000 0.73251 0.00109 0.73359 H 17 0.26882 0.00000 0.73010 0.00108 0.73118 H 18 0.27384 0.00000 0.72511 0.00105 0.72616 ======================================================================= * Total * 1.00000 11.99708 37.89430 0.10862 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89430 ( 99.7219% of 38) Natural Minimal Basis 49.89138 ( 99.7828% of 50) Natural Rydberg Basis 0.10862 ( 0.2172% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.27)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.72) H 5 1S( 0.73) C 6 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.74) H 9 1S( 0.73) C 10 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 11 1S( 0.76) H 12 1S( 0.75) O 13 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 14 1S( 0.48) C 15 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 16 1S( 0.73) H 17 1S( 0.73) H 18 1S( 0.73) 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 49.69182 0.30818 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69476 ( 99.197% of 38) ================== ============================ Total Lewis 49.69182 ( 99.384% of 50) ----------------------------------------------------- Valence non-Lewis 0.24545 ( 0.491% of 50) Rydberg non-Lewis 0.06273 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30818 ( 0.616% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98441) BD ( 1) N 1 - C 2 ( 66.41%) 0.8149* N 1 s( 25.40%)p 2.94( 74.57%)d 0.00( 0.03%) 0.0000 0.5040 -0.0022 0.0001 -0.0390 -0.0008 -0.2312 0.0001 0.8311 0.0006 0.0007 -0.0020 -0.0076 -0.0009 0.0156 ( 33.59%) 0.5796* C 2 s( 20.43%)p 3.89( 79.41%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0369 -0.0001 0.2347 0.0108 -0.8580 -0.0362 0.0005 -0.0027 -0.0179 -0.0023 0.0362 2. (1.98523) BD ( 1) N 1 - C 6 ( 65.94%) 0.8121* N 1 s( 25.46%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 0.5046 -0.0036 0.0001 0.0016 -0.0005 0.8606 0.0020 -0.0664 -0.0001 -0.0007 0.0003 -0.0024 -0.0154 -0.0089 ( 34.06%) 0.5836* C 6 s( 20.80%)p 3.80( 79.04%)d 0.01( 0.16%) 0.0003 0.4555 -0.0237 0.0025 0.0004 -0.0008 -0.8861 -0.0377 0.0610 0.0030 -0.0002 -0.0002 -0.0046 -0.0346 -0.0199 3. (1.98199) BD ( 1) N 1 - C 10 ( 67.27%) 0.8202* N 1 s( 23.51%)p 3.25( 76.46%)d 0.00( 0.03%) 0.0000 0.4848 0.0026 0.0002 0.7398 -0.0031 -0.3123 0.0015 -0.3460 0.0026 -0.0091 -0.0106 0.0043 0.0088 -0.0045 ( 32.73%) 0.5721* C 10 s( 20.30%)p 3.92( 79.52%)d 0.01( 0.18%) 0.0003 0.4503 -0.0135 -0.0006 -0.7169 -0.0207 0.3650 0.0078 0.3841 0.0038 -0.0245 -0.0251 0.0101 0.0186 -0.0101 4. (1.98453) BD ( 1) N 1 - C 15 ( 65.93%) 0.8120* N 1 s( 25.63%)p 2.90( 74.34%)d 0.00( 0.03%) 0.0000 -0.5062 0.0026 0.0000 0.6713 0.0027 0.3286 -0.0002 0.4298 -0.0003 -0.0091 -0.0124 -0.0060 -0.0076 0.0025 ( 34.07%) 0.5837* C 15 s( 20.98%)p 3.76( 78.86%)d 0.01( 0.16%) -0.0003 -0.4575 0.0232 -0.0025 -0.6929 -0.0275 -0.3379 -0.0151 -0.4392 -0.0201 -0.0206 -0.0267 -0.0134 -0.0164 0.0055 5. (1.99083) BD ( 1) C 2 - H 3 ( 63.30%) 0.7956* C 2 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.0477 0.0007 0.8563 -0.0073 -0.0314 -0.0261 -0.0022 0.0000 -0.0028 0.0195 0.0117 ( 36.70%) 0.6058* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0012 -0.0223 0.0055 6. (1.99057) BD ( 1) C 2 - H 4 ( 64.22%) 0.8014* C 2 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.7102 -0.0135 0.2849 -0.0127 0.3799 0.0169 0.0121 0.0117 0.0053 0.0115 -0.0073 ( 35.78%) 0.5982* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0187 -0.0057 -0.0125 7. (1.99049) BD ( 1) C 2 - H 5 ( 63.32%) 0.7958* C 2 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 0.3595 -0.0130 0.3373 0.0200 -0.0150 -0.0099 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0076 -0.0127 8. (1.99099) BD ( 1) C 6 - H 7 ( 63.68%) 0.7980* C 6 s( 26.60%)p 2.76( 73.35%)d 0.00( 0.05%) 0.0000 0.5157 0.0034 -0.0004 0.6805 -0.0126 0.2934 0.0201 0.4287 -0.0079 0.0080 0.0163 0.0052 0.0121 -0.0018 ( 36.32%) 0.6027* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0107 -0.0112 9. (1.99112) BD ( 1) C 6 - H 8 ( 63.13%) 0.7945* C 6 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.0487 0.0027 -0.2040 -0.0240 0.8327 -0.0120 -0.0002 0.0023 0.0057 -0.0002 -0.0223 ( 36.87%) 0.6072* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0097 -0.0208 10. (1.99046) BD ( 1) C 6 - H 9 ( 63.61%) 0.7976* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.7305 0.0137 0.2865 0.0206 0.3438 -0.0083 -0.0084 -0.0141 0.0040 0.0141 -0.0051 ( 36.39%) 0.6032* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0114 -0.0083 11. (1.99023) BD ( 1) C 10 - H 11 ( 62.34%) 0.7895* C 10 s( 28.23%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 -0.5311 -0.0173 0.0002 -0.0076 -0.0157 -0.2221 0.0249 0.8165 -0.0092 0.0006 -0.0025 0.0127 0.0033 -0.0215 ( 37.66%) 0.6137* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0010 0.0030 -0.0233 12. (1.98442) BD ( 1) C 10 - H 12 ( 62.92%) 0.7932* C 10 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) 0.0002 -0.5280 -0.0120 0.0000 0.0358 -0.0295 0.8394 -0.0148 -0.1150 0.0166 -0.0051 0.0012 0.0074 0.0215 0.0093 ( 37.08%) 0.6089* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0233 0.0015 13. (1.99696) BD ( 1) C 10 - O 13 ( 33.90%) 0.5823* C 10 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 -0.0001 0.6918 0.0485 0.3316 0.0028 0.4112 0.0230 0.0279 0.0318 0.0156 0.0186 -0.0072 ( 66.10%) 0.8130* O 13 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5680 -0.0061 -0.0029 -0.6520 -0.0052 -0.2671 -0.0071 -0.4243 -0.0003 0.0057 0.0233 0.0010 0.0135 0.0059 14. (1.98889) BD ( 1) O 13 - H 14 ( 76.27%) 0.8733* O 13 s( 22.10%)p 3.52( 77.82%)d 0.00( 0.07%) -0.0002 0.4699 -0.0157 0.0014 0.4327 0.0283 0.6330 0.0163 -0.4350 0.0093 0.0050 -0.0036 -0.0224 -0.0099 0.0099 ( 23.73%) 0.4872* H 14 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0325 0.0222 15. (1.99085) BD ( 1) C 15 - H 16 ( 63.35%) 0.7959* C 15 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0035 0.0004 -0.0555 0.0227 -0.2575 0.0140 0.8165 -0.0007 -0.0016 0.0056 0.0127 0.0021 -0.0181 ( 36.65%) 0.6054* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0048 -0.0224 16. (1.99061) BD ( 1) C 15 - H 17 ( 63.47%) 0.7967* C 15 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.0447 0.0224 0.8547 -0.0048 -0.0559 0.0135 0.0053 -0.0001 0.0046 0.0189 0.0109 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 -0.0006 17. (1.99030) BD ( 1) C 15 - H 18 ( 63.69%) 0.7981* C 15 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 0.5144 0.0028 -0.0004 -0.7152 -0.0064 0.2956 -0.0154 0.3679 -0.0194 -0.0120 -0.0150 0.0071 0.0087 -0.0032 ( 36.31%) 0.6025* H 18 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0056 -0.0071 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 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99939) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99981) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99946) CR ( 1) C 15 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 24. (1.97912) LP ( 1) O 13 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6743 0.0111 0.0009 0.2779 0.0037 -0.2539 0.0064 0.6345 -0.0069 0.0112 -0.0135 0.0123 0.0017 -0.0167 25. (1.90276) LP ( 2) O 13 s( 0.14%)p99.99( 99.74%)d 0.83( 0.12%) 0.0001 0.0371 0.0072 -0.0006 -0.5558 0.0087 0.6796 -0.0085 0.4759 -0.0063 -0.0147 0.0096 -0.0153 0.0018 -0.0252 26. (0.00127) RY*( 1) N 1 s( 52.78%)p 0.85( 44.98%)d 0.04( 2.24%) 0.0000 0.0011 0.7245 -0.0537 -0.0052 0.1579 0.0035 0.3930 0.0027 0.5200 -0.0027 -0.0696 0.1024 0.0838 -0.0068 27. (0.00087) RY*( 2) N 1 s( 19.15%)p 3.19( 61.07%)d 1.03( 19.78%) 0.0000 0.0005 0.4323 0.0675 -0.0070 -0.5711 0.0011 -0.5287 -0.0013 -0.0709 0.0345 -0.4097 0.0803 -0.1310 0.0716 28. (0.00068) RY*( 3) N 1 s( 5.75%)p 0.81( 4.68%)d15.58( 89.57%) 0.0000 0.0004 0.2379 0.0298 -0.0027 -0.1706 0.0010 -0.0523 -0.0031 -0.1221 -0.7492 0.4691 -0.3089 0.0393 0.1319 29. (0.00065) RY*( 4) N 1 s( 0.84%)p 0.50( 0.42%)d99.99( 98.73%) 0.0000 0.0004 0.0879 0.0264 -0.0023 0.0343 -0.0058 0.0508 -0.0054 -0.0198 0.2078 -0.2171 -0.9046 -0.0142 -0.2803 30. (0.00058) RY*( 5) N 1 s( 7.78%)p 0.77( 6.02%)d11.09( 86.21%) 0.0000 0.0014 0.2756 0.0421 0.0161 0.0774 0.0033 -0.1029 -0.0083 -0.2079 0.5635 0.5050 -0.1199 -0.1022 0.5145 31. (0.00055) RY*( 6) N 1 s( 1.34%)p 4.03( 5.38%)d69.86( 93.29%) 0.0000 0.0006 0.1155 0.0032 0.0066 0.0518 -0.0153 -0.2053 0.0095 0.0927 0.0801 0.4036 0.1294 -0.5783 -0.6422 32. (0.00042) RY*( 7) N 1 s( 3.08%)p 2.03( 6.25%)d29.45( 90.67%) 0.0000 0.0007 0.1452 0.0986 0.0042 -0.0754 0.0114 -0.1879 0.0139 -0.1454 0.1809 0.2535 0.1106 0.7786 -0.4374 33. (0.00029) RY*( 8) N 1 s( 9.06%)p 8.83( 80.04%)d 1.20( 10.90%) 0.0000 0.0019 0.2945 0.0619 -0.0040 0.1206 -0.0042 0.4078 0.0028 -0.7871 -0.0541 -0.1946 0.1601 -0.1344 -0.1566 34. (0.00020) RY*( 9) N 1 s( 2.46%)p36.37( 89.54%)d 3.25( 8.00%) 0.0000 0.0044 0.1567 0.0078 -0.0051 0.7668 0.0009 -0.5503 -0.0029 -0.0680 -0.1844 -0.1985 -0.0013 0.0445 0.0680 35. (0.00001) RY*(10) N 1 s( 97.77%)p 0.02( 1.76%)d 0.00( 0.47%) 36. (0.00335) RY*( 1) C 2 s( 0.32%)p99.99( 92.25%)d23.33( 7.43%) 0.0000 -0.0024 0.0563 -0.0037 -0.0168 -0.8250 0.0124 0.4467 -0.0032 0.2047 0.0117 0.2308 -0.1136 -0.0752 -0.0486 37. (0.00310) RY*( 2) C 2 s( 0.01%)p99.99( 90.86%)d99.99( 9.12%) 0.0000 -0.0007 0.0121 0.0010 -0.0119 -0.4850 -0.0172 -0.7873 -0.0061 -0.2302 -0.0092 0.1535 0.1948 0.1272 0.1160 38. (0.00162) RY*( 3) C 2 s( 52.44%)p 0.87( 45.66%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 0.0051 0.0633 0.0119 -0.2159 -0.0447 0.6354 -0.0057 -0.0790 -0.0281 0.0281 0.1056 39. (0.00031) RY*( 4) C 2 s( 42.38%)p 1.17( 49.75%)d 0.19( 7.87%) 0.0000 0.0148 0.6265 0.1763 -0.0051 0.0181 -0.0082 0.2059 0.0316 -0.6735 0.0268 0.0826 -0.1194 -0.0619 0.2304 40. (0.00004) RY*( 5) C 2 s( 8.52%)p 0.38( 3.26%)d10.35( 88.22%) 41. (0.00002) RY*( 6) C 2 s( 0.74%)p 9.03( 6.66%)d99.99( 92.60%) 42. (0.00002) RY*( 7) C 2 s( 0.01%)p99.99( 6.78%)d99.99( 93.21%) 43. (0.00001) RY*( 8) C 2 s( 2.75%)p 0.83( 2.27%)d34.54( 94.98%) 44. (0.00001) RY*( 9) C 2 s( 0.38%)p 0.90( 0.34%)d99.99( 99.27%) 45. (0.00000) RY*(10) C 2 s( 92.41%)p 0.03( 2.51%)d 0.05( 5.08%) 46. (0.00051) RY*( 1) H 3 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0011 -0.0335 0.0196 47. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 49. (0.00000) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 50. (0.00105) RY*( 1) H 4 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0692 0.0042 0.0830 51. (0.00007) RY*( 2) H 4 s( 1.13%)p87.31( 98.87%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 54. (0.00050) RY*( 1) H 5 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0308 0.0073 0.0173 55. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.18%)p99.99( 99.82%) 58. (0.00365) RY*( 1) C 6 s( 0.34%)p99.99( 92.98%)d19.77( 6.68%) 0.0000 -0.0032 0.0580 -0.0033 -0.0198 -0.8392 -0.0091 0.1872 0.0113 0.4357 0.2221 0.0430 -0.1147 0.0113 0.0482 59. (0.00305) RY*( 2) C 6 s( 0.01%)p99.99( 90.11%)d99.99( 9.88%) 0.0000 0.0003 0.0113 -0.0019 0.0096 0.4480 0.0009 0.0632 0.0177 0.8343 -0.1448 -0.0417 -0.2606 -0.0182 0.0884 60. (0.00152) RY*( 3) C 6 s( 50.76%)p 0.93( 47.39%)d 0.04( 1.85%) 0.0000 -0.0069 0.7124 0.0045 0.0035 0.1067 -0.0475 0.6688 0.0022 -0.1136 -0.0816 -0.0182 0.0369 -0.0565 -0.0834 61. (0.00035) RY*( 4) C 6 s( 43.47%)p 1.08( 46.97%)d 0.22( 9.57%) 0.0000 0.0139 0.6443 0.1391 -0.0035 -0.0319 0.0316 -0.6796 -0.0020 0.0762 0.1413 0.0303 -0.0483 -0.2505 -0.0985 62. (0.00005) RY*( 5) C 6 s( 3.33%)p 2.49( 8.29%)d26.51( 88.38%) 63. (0.00002) RY*( 6) C 6 s( 1.99%)p 3.97( 7.89%)d45.33( 90.12%) 64. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 65. (0.00001) RY*( 8) C 6 s( 2.05%)p 1.69( 3.47%)d46.16( 94.49%) 66. (0.00002) RY*( 9) C 6 s( 15.51%)p 0.04( 0.68%)d 5.41( 83.81%) 67. (0.00000) RY*(10) C 6 s( 82.51%)p 0.03( 2.23%)d 0.18( 15.26%) 68. (0.00140) RY*( 1) H 7 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0408 0.0842 0.0097 69. (0.00006) RY*( 2) H 7 s( 0.77%)p99.99( 99.23%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.16%)p99.99( 99.84%) 72. (0.00053) RY*( 1) H 8 s( 99.86%)p 0.00( 0.14%) 0.0002 0.9993 -0.0007 0.0156 -0.0347 73. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 8 s( 0.19%)p99.99( 99.81%) 76. (0.00050) RY*( 1) H 9 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0362 0.0182 0.0162 77. (0.00005) RY*( 2) H 9 s( 0.01%)p 1.00( 99.99%) 78. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00540) RY*( 1) C 10 s( 2.34%)p31.88( 74.45%)d 9.94( 23.21%) 0.0000 -0.0276 0.1353 0.0655 -0.0462 0.6735 0.0045 -0.2984 0.0174 0.4466 0.2101 0.0255 0.1598 -0.3348 0.2230 81. (0.00513) RY*( 2) C 10 s( 31.31%)p 1.63( 51.03%)d 0.56( 17.66%) 0.0000 0.0115 0.5592 -0.0158 0.0096 0.0942 0.0432 0.0263 0.0260 -0.7058 0.1174 0.1331 0.1415 -0.3424 0.0886 82. (0.00280) RY*( 3) C 10 s( 5.78%)p14.33( 82.90%)d 1.96( 11.31%) 0.0000 0.0172 0.2368 -0.0383 0.0148 -0.4123 -0.0188 -0.8095 0.0343 0.0451 0.0776 0.0861 -0.0407 0.2217 0.2211 83. (0.00163) RY*( 4) C 10 s( 12.84%)p 1.29( 16.53%)d 5.50( 70.63%) 0.0000 0.0062 0.3540 -0.0548 0.0130 -0.0507 -0.0033 0.3003 0.0176 0.2685 -0.5580 0.3827 -0.0037 0.1191 0.4840 84. (0.00103) RY*( 5) C 10 s( 39.46%)p 0.12( 4.85%)d 1.41( 55.68%) 0.0000 0.0066 0.6232 0.0786 0.0398 0.0907 0.0122 0.0568 0.0143 0.1875 -0.1291 -0.6043 -0.1282 0.2483 -0.3114 85. (0.00064) RY*( 6) C 10 s( 0.89%)p48.04( 42.61%)d63.70( 56.50%) 0.0000 0.0228 0.0662 -0.0630 0.0296 -0.5454 0.0075 0.2108 0.0116 0.2885 0.2167 -0.3399 0.0721 -0.5759 0.2561 86. (0.00011) RY*( 7) C 10 s( 35.48%)p 0.37( 13.22%)d 1.45( 51.30%) 0.0000 0.0053 0.2259 0.5511 -0.0157 -0.2229 -0.0012 0.1226 -0.0101 0.2591 0.2683 0.4817 0.1879 0.0055 -0.4167 87. (0.00002) RY*( 8) C 10 s( 1.33%)p 7.63( 10.16%)d66.49( 88.51%) 88. (0.00001) RY*( 9) C 10 s( 0.78%)p 0.75( 0.59%)d99.99( 98.63%) 89. (0.00000) RY*(10) C 10 s( 69.66%)p 0.06( 4.32%)d 0.37( 26.02%) 90. (0.00100) RY*( 1) H 11 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0888 0.0327 -0.0915 91. (0.00008) RY*( 2) H 11 s( 0.18%)p99.99( 99.82%) 92. (0.00004) RY*( 3) H 11 s( 1.12%)p88.33( 98.88%) 93. (0.00001) RY*( 4) H 11 s( 0.49%)p99.99( 99.51%) 94. (0.00124) RY*( 1) H 12 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0426 -0.1161 0.0917 95. (0.00006) RY*( 2) H 12 s( 0.22%)p99.99( 99.78%) 96. (0.00003) RY*( 3) H 12 s( 1.47%)p66.86( 98.53%) 97. (0.00001) RY*( 4) H 12 s( 0.73%)p99.99( 99.27%) 98. (0.00185) RY*( 1) O 13 s( 3.01%)p29.72( 89.32%)d 2.56( 7.68%) 0.0000 -0.0007 0.1705 -0.0314 -0.0035 -0.2217 0.0050 0.7601 -0.0021 -0.5159 -0.1678 0.0832 -0.0016 0.1302 0.1573 99. (0.00125) RY*( 2) O 13 s( 8.34%)p10.46( 87.25%)d 0.53( 4.41%) 0.0000 -0.0045 0.2886 -0.0098 0.0043 0.5994 -0.0070 -0.3345 -0.0077 -0.6334 0.0257 0.1284 0.0658 -0.1001 0.1123 100. (0.00015) RY*( 3) O 13 s( 74.77%)p 0.26( 19.40%)d 0.08( 5.83%) 0.0000 0.0004 0.8607 0.0833 0.0025 0.1213 0.0000 0.0827 -0.0132 0.4151 -0.0755 0.0218 -0.0389 0.2178 -0.0563 101. (0.00006) RY*( 4) O 13 s( 5.15%)p16.48( 84.82%)d 1.95( 10.04%) 102. (0.00000) RY*( 5) O 13 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 103. (0.00001) RY*( 6) O 13 s( 1.34%)p 2.07( 2.78%)d71.44( 95.88%) 104. (0.00000) RY*( 7) O 13 s( 2.07%)p 3.18( 6.57%)d44.24( 91.37%) 105. (0.00001) RY*( 8) O 13 s( 0.01%)p 1.00( 4.36%)d21.91( 95.63%) 106. (0.00001) RY*( 9) O 13 s( 5.64%)p 0.82( 4.60%)d15.92( 89.76%) 107. (0.00000) RY*(10) O 13 s( 0.05%)p18.79( 0.93%)d99.99( 99.02%) 108. (0.00123) RY*( 1) H 14 s( 54.67%)p 0.83( 45.33%) 0.0078 0.7394 -0.3945 0.5413 0.0680 109. (0.00081) RY*( 2) H 14 s( 21.75%)p 3.60( 78.25%) 0.0094 0.4663 0.1695 -0.4179 -0.7610 110. (0.00064) RY*( 3) H 14 s( 20.11%)p 3.97( 79.89%) 0.0038 0.4484 0.7072 -0.1628 0.5218 111. (0.00001) RY*( 4) H 14 s( 3.69%)p26.10( 96.31%) 112. (0.00303) RY*( 1) C 15 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0189 0.0006 0.0014 0.0087 -0.0169 -0.7697 0.0125 0.5518 -0.1508 0.1080 -0.0626 0.1389 0.2113 113. (0.00296) RY*( 2) C 15 s( 0.59%)p99.99( 89.71%)d16.57( 9.71%) 0.0000 0.0009 0.0765 0.0020 0.0184 0.5574 -0.0082 -0.4411 -0.0119 -0.6255 -0.0576 -0.0772 -0.0697 0.2283 -0.1756 114. (0.00116) RY*( 3) C 15 s( 60.31%)p 0.62( 37.67%)d 0.03( 2.02%) 0.0000 -0.0063 0.7765 0.0071 0.0311 -0.5255 0.0180 -0.1771 0.0229 -0.2595 0.0799 0.0910 0.0657 0.0337 -0.0078 115. (0.00027) RY*( 4) C 15 s( 36.59%)p 1.64( 60.09%)d 0.09( 3.32%) 0.0000 0.0154 0.5714 0.1981 -0.0261 0.5886 -0.0133 0.3067 -0.0177 0.3990 0.0891 0.1099 0.0450 0.0963 -0.0434 116. (0.00003) RY*( 5) C 15 s( 0.89%)p10.21( 9.11%)d99.99( 89.99%) 117. (0.00002) RY*( 6) C 15 s( 2.07%)p 1.14( 2.36%)d46.10( 95.56%) 118. (0.00001) RY*( 7) C 15 s( 2.19%)p 0.14( 0.31%)d44.48( 97.49%) 119. (0.00001) RY*( 8) C 15 s( 1.71%)p 1.14( 1.95%)d56.48( 96.34%) 120. (0.00001) RY*( 9) C 15 s( 0.02%)p99.99( 6.79%)d99.99( 93.20%) 121. (0.00000) RY*(10) C 15 s( 95.57%)p 0.03( 2.61%)d 0.02( 1.82%) 122. (0.00058) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0298 0.0151 -0.0313 123. (0.00005) RY*( 2) H 16 s( 0.05%)p99.99( 99.95%) 124. (0.00005) RY*( 3) H 16 s( 0.01%)p 1.00( 99.99%) 125. (0.00000) RY*( 4) H 16 s( 0.20%)p99.99( 99.80%) 126. (0.00058) RY*( 1) H 17 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0430 -0.0325 0.0073 127. (0.00005) RY*( 2) H 17 s( 0.12%)p99.99( 99.88%) 128. (0.00005) RY*( 3) H 17 s( 0.01%)p99.99( 99.99%) 129. (0.00000) RY*( 4) H 17 s( 0.22%)p99.99( 99.78%) 130. (0.00055) RY*( 1) H 18 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9987 -0.0367 0.0214 0.0299 131. (0.00005) RY*( 2) H 18 s( 0.02%)p99.99( 99.98%) 132. (0.00005) RY*( 3) H 18 s( 0.05%)p99.99( 99.95%) 133. (0.00000) RY*( 4) H 18 s( 0.26%)p99.99( 99.74%) 134. (0.01842) BD*( 1) N 1 - C 2 ( 33.59%) 0.5796* N 1 s( 25.40%)p 2.94( 74.57%)d 0.00( 0.03%) 0.0000 -0.5040 0.0022 -0.0001 0.0390 0.0008 0.2312 -0.0001 -0.8311 -0.0006 -0.0007 0.0020 0.0076 0.0009 -0.0156 ( 66.41%) -0.8149* C 2 s( 20.43%)p 3.89( 79.41%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 -0.0369 0.0001 -0.2347 -0.0108 0.8580 0.0362 -0.0005 0.0027 0.0179 0.0023 -0.0362 135. (0.01908) BD*( 1) N 1 - C 6 ( 34.06%) 0.5836* N 1 s( 25.46%)p 2.93( 74.50%)d 0.00( 0.03%) 0.0000 -0.5046 0.0036 -0.0001 -0.0016 0.0005 -0.8606 -0.0020 0.0664 0.0001 0.0007 -0.0003 0.0024 0.0154 0.0089 ( 65.94%) -0.8121* C 6 s( 20.80%)p 3.80( 79.04%)d 0.01( 0.16%) -0.0003 -0.4555 0.0237 -0.0025 -0.0004 0.0008 0.8861 0.0377 -0.0610 -0.0030 0.0002 0.0002 0.0046 0.0346 0.0199 136. (0.08969) BD*( 1) N 1 - C 10 ( 32.73%) 0.5721* N 1 s( 23.51%)p 3.25( 76.46%)d 0.00( 0.03%) 0.0000 -0.4848 -0.0026 -0.0002 -0.7398 0.0031 0.3123 -0.0015 0.3460 -0.0026 0.0091 0.0106 -0.0043 -0.0088 0.0045 ( 67.27%) -0.8202* C 10 s( 20.30%)p 3.92( 79.52%)d 0.01( 0.18%) -0.0003 -0.4503 0.0135 0.0006 0.7169 0.0207 -0.3650 -0.0078 -0.3841 -0.0038 0.0245 0.0251 -0.0101 -0.0186 0.0101 137. (0.01703) BD*( 1) N 1 - C 15 ( 34.07%) 0.5837* N 1 s( 25.63%)p 2.90( 74.34%)d 0.00( 0.03%) 0.0000 0.5062 -0.0026 0.0000 -0.6713 -0.0027 -0.3286 0.0002 -0.4298 0.0003 0.0091 0.0124 0.0060 0.0076 -0.0025 ( 65.93%) -0.8120* C 15 s( 20.98%)p 3.76( 78.86%)d 0.01( 0.16%) 0.0003 0.4575 -0.0232 0.0025 0.6929 0.0275 0.3379 0.0151 0.4392 0.0201 0.0206 0.0267 0.0134 0.0164 -0.0055 138. (0.00475) BD*( 1) C 2 - H 3 ( 36.70%) 0.6058* C 2 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.0477 -0.0007 -0.8563 0.0073 0.0314 0.0261 0.0022 0.0000 0.0028 -0.0195 -0.0117 ( 63.30%) -0.7956* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0012 0.0223 -0.0055 139. (0.00644) BD*( 1) C 2 - H 4 ( 35.78%) 0.5982* C 2 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.7102 0.0135 -0.2849 0.0127 -0.3799 -0.0169 -0.0121 -0.0117 -0.0053 -0.0115 0.0073 ( 64.22%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0187 0.0057 0.0125 140. (0.00456) BD*( 1) C 2 - H 5 ( 36.68%) 0.6056* C 2 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 -0.3595 0.0130 -0.3373 -0.0200 0.0150 0.0099 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0076 0.0127 141. (0.00662) BD*( 1) C 6 - H 7 ( 36.32%) 0.6027* C 6 s( 26.60%)p 2.76( 73.35%)d 0.00( 0.05%) 0.0000 -0.5157 -0.0034 0.0004 -0.6805 0.0126 -0.2934 -0.0201 -0.4287 0.0079 -0.0080 -0.0163 -0.0052 -0.0121 0.0018 ( 63.68%) -0.7980* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0107 0.0112 142. (0.00504) BD*( 1) C 6 - H 8 ( 36.87%) 0.6072* C 6 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.0487 -0.0027 0.2040 0.0240 -0.8327 0.0120 0.0002 -0.0023 -0.0057 0.0002 0.0223 ( 63.13%) -0.7945* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0097 0.0208 143. (0.00477) BD*( 1) C 6 - H 9 ( 36.39%) 0.6032* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.7305 -0.0137 -0.2865 -0.0206 -0.3438 0.0083 0.0084 0.0141 -0.0040 -0.0141 0.0051 ( 63.61%) -0.7976* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0114 0.0083 144. (0.01892) BD*( 1) C 10 - H 11 ( 37.66%) 0.6137* C 10 s( 28.23%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 0.5311 0.0173 -0.0002 0.0076 0.0157 0.2221 -0.0249 -0.8165 0.0092 -0.0006 0.0025 -0.0127 -0.0033 0.0215 ( 62.34%) -0.7895* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0010 -0.0030 0.0233 145. (0.02212) BD*( 1) C 10 - H 12 ( 37.08%) 0.6089* C 10 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) -0.0002 0.5280 0.0120 0.0000 -0.0358 0.0295 -0.8394 0.0148 0.1150 -0.0166 0.0051 -0.0012 -0.0074 -0.0215 -0.0093 ( 62.92%) -0.7932* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0233 -0.0015 146. (0.00726) BD*( 1) C 10 - O 13 ( 66.10%) 0.8130* C 10 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 -0.0001 0.6918 0.0485 0.3316 0.0028 0.4112 0.0230 0.0279 0.0318 0.0156 0.0186 -0.0072 ( 33.90%) -0.5823* O 13 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5680 -0.0061 -0.0029 -0.6520 -0.0052 -0.2671 -0.0071 -0.4243 -0.0003 0.0057 0.0233 0.0010 0.0135 0.0059 147. (0.00585) BD*( 1) O 13 - H 14 ( 23.73%) 0.4872* O 13 s( 22.10%)p 3.52( 77.82%)d 0.00( 0.07%) 0.0002 -0.4699 0.0157 -0.0014 -0.4327 -0.0283 -0.6330 -0.0163 0.4350 -0.0093 -0.0050 0.0036 0.0224 0.0099 -0.0099 ( 76.27%) -0.8733* H 14 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0271 0.0325 -0.0222 148. (0.00513) BD*( 1) C 15 - H 16 ( 36.65%) 0.6054* C 15 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0035 -0.0004 0.0555 -0.0227 0.2575 -0.0140 -0.8165 0.0007 0.0016 -0.0056 -0.0127 -0.0021 0.0181 ( 63.35%) -0.7959* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0048 0.0224 149. (0.00520) BD*( 1) C 15 - H 17 ( 36.53%) 0.6044* C 15 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.0447 -0.0224 -0.8547 0.0048 0.0559 -0.0135 -0.0053 0.0001 -0.0046 -0.0189 -0.0109 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0006 150. (0.00456) BD*( 1) C 15 - H 18 ( 36.31%) 0.6025* C 15 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0028 0.0004 0.7152 0.0064 -0.2956 0.0154 -0.3679 0.0194 0.0120 0.0150 -0.0071 -0.0087 0.0032 ( 63.69%) -0.7981* H 18 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0056 0.0071 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 ======================================================================================== 3. BD ( 1) N 1 - C 10 113.4 336.3 -- -- -- 64.9 153.2 3.3 11. BD ( 1) C 10 - H 11 166.3 96.9 166.2 83.3 3.2 -- -- -- 12. BD ( 1) C 10 - H 12 83.2 266.0 83.2 269.6 3.6 -- -- -- 13. BD ( 1) C 10 - O 13 60.7 23.4 61.9 24.3 1.5 120.8 202.6 1.6 14. BD ( 1) O 13 - H 14 121.5 56.6 118.1 54.6 3.8 -- -- -- 24. LP ( 1) O 13 -- -- 30.9 318.7 -- -- -- -- 25. LP ( 2) O 13 -- -- 61.5 129.2 -- -- -- -- 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 / 59. RY*( 2) C 6 0.93 1.60 0.034 1. BD ( 1) N 1 - C 2 / 80. RY*( 1) C 10 0.77 1.78 0.033 1. BD ( 1) N 1 - C 2 /112. RY*( 1) C 15 0.86 1.60 0.033 1. BD ( 1) N 1 - C 2 /135. BD*( 1) N 1 - C 6 0.67 0.97 0.023 1. BD ( 1) N 1 - C 2 /137. BD*( 1) N 1 - C 15 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /142. BD*( 1) C 6 - H 8 1.15 1.17 0.033 1. BD ( 1) N 1 - C 2 /144. BD*( 1) C 10 - H 11 0.77 1.16 0.027 1. BD ( 1) N 1 - C 2 /148. BD*( 1) C 15 - H 16 1.14 1.18 0.033 2. BD ( 1) N 1 - C 6 / 37. RY*( 2) C 2 0.92 1.59 0.034 2. BD ( 1) N 1 - C 6 / 82. RY*( 3) C 10 1.13 1.69 0.039 2. BD ( 1) N 1 - C 6 /112. RY*( 1) C 15 1.06 1.61 0.037 2. BD ( 1) N 1 - C 6 /134. BD*( 1) N 1 - C 2 0.67 0.98 0.023 2. BD ( 1) N 1 - C 6 /137. BD*( 1) N 1 - C 15 0.65 0.98 0.023 2. BD ( 1) N 1 - C 6 /138. BD*( 1) C 2 - H 3 1.05 1.19 0.032 2. BD ( 1) N 1 - C 6 /145. BD*( 1) C 10 - H 12 0.64 1.18 0.025 2. BD ( 1) N 1 - C 6 /149. BD*( 1) C 15 - H 17 1.11 1.18 0.032 3. BD ( 1) N 1 - C 10 / 36. RY*( 1) C 2 1.22 1.54 0.039 3. BD ( 1) N 1 - C 10 / 58. RY*( 1) C 6 1.16 1.51 0.038 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) O 13 0.54 1.80 0.028 3. BD ( 1) N 1 - C 10 /113. RY*( 2) C 15 1.29 1.57 0.040 3. BD ( 1) N 1 - C 10 /134. BD*( 1) N 1 - C 2 0.57 0.95 0.021 3. BD ( 1) N 1 - C 10 /135. BD*( 1) N 1 - C 6 0.56 0.95 0.020 3. BD ( 1) N 1 - C 10 /137. BD*( 1) N 1 - C 15 0.50 0.95 0.019 3. BD ( 1) N 1 - C 10 /140. BD*( 1) C 2 - H 5 1.18 1.16 0.033 3. BD ( 1) N 1 - C 10 /143. BD*( 1) C 6 - H 9 1.22 1.16 0.034 3. BD ( 1) N 1 - C 10 /150. BD*( 1) C 15 - H 18 1.18 1.16 0.033 4. BD ( 1) N 1 - C 15 / 37. RY*( 2) C 2 1.00 1.59 0.036 4. BD ( 1) N 1 - C 15 / 59. RY*( 2) C 6 0.99 1.60 0.036 4. BD ( 1) N 1 - C 15 /134. BD*( 1) N 1 - C 2 0.68 0.98 0.023 4. BD ( 1) N 1 - C 15 /135. BD*( 1) N 1 - C 6 0.68 0.98 0.023 4. BD ( 1) N 1 - C 15 /139. BD*( 1) C 2 - H 4 1.01 1.21 0.031 4. BD ( 1) N 1 - C 15 /141. BD*( 1) C 6 - H 7 1.09 1.19 0.032 4. BD ( 1) N 1 - C 15 /146. BD*( 1) C 10 - O 13 1.69 1.06 0.038 5. BD ( 1) C 2 - H 3 /135. BD*( 1) N 1 - C 6 2.67 0.77 0.041 6. BD ( 1) C 2 - H 4 /137. BD*( 1) N 1 - C 15 2.75 0.77 0.041 7. BD ( 1) C 2 - H 5 /136. BD*( 1) N 1 - C 10 2.62 0.72 0.040 8. BD ( 1) C 6 - H 7 /137. BD*( 1) N 1 - C 15 2.76 0.78 0.042 9. BD ( 1) C 6 - H 8 /134. BD*( 1) N 1 - C 2 2.65 0.78 0.041 10. BD ( 1) C 6 - H 9 /136. BD*( 1) N 1 - C 10 2.70 0.73 0.040 11. BD ( 1) C 10 - H 11 / 98. RY*( 1) O 13 0.51 1.74 0.027 11. BD ( 1) C 10 - H 11 /134. BD*( 1) N 1 - C 2 2.33 0.80 0.039 12. BD ( 1) C 10 - H 12 / 98. RY*( 1) O 13 1.02 1.73 0.038 12. BD ( 1) C 10 - H 12 /135. BD*( 1) N 1 - C 6 2.59 0.79 0.040 12. BD ( 1) C 10 - H 12 /147. BD*( 1) O 13 - H 14 2.21 1.01 0.042 13. BD ( 1) C 10 - O 13 /137. BD*( 1) N 1 - C 15 0.98 1.14 0.030 14. BD ( 1) O 13 - H 14 / 80. RY*( 1) C 10 0.94 1.79 0.037 14. BD ( 1) O 13 - H 14 / 81. RY*( 2) C 10 0.87 1.92 0.037 14. BD ( 1) O 13 - H 14 /136. BD*( 1) N 1 - C 10 0.52 0.93 0.020 14. BD ( 1) O 13 - H 14 /144. BD*( 1) C 10 - H 11 0.63 1.17 0.024 14. BD ( 1) O 13 - H 14 /145. BD*( 1) C 10 - H 12 1.85 1.18 0.042 15. BD ( 1) C 15 - H 16 /134. BD*( 1) N 1 - C 2 2.69 0.78 0.041 16. BD ( 1) C 15 - H 17 /135. BD*( 1) N 1 - C 6 2.73 0.78 0.041 17. BD ( 1) C 15 - H 18 /136. BD*( 1) N 1 - C 10 2.59 0.73 0.040 18. CR ( 1) N 1 / 38. RY*( 3) C 2 0.85 15.33 0.102 18. CR ( 1) N 1 / 60. RY*( 3) C 6 0.89 15.31 0.104 18. CR ( 1) N 1 /114. RY*( 3) C 15 0.78 15.38 0.098 19. CR ( 1) C 2 / 33. RY*( 8) N 1 0.78 11.24 0.084 19. CR ( 1) C 2 / 46. RY*( 1) H 3 0.52 10.76 0.067 19. CR ( 1) C 2 / 50. RY*( 1) H 4 0.61 10.80 0.073 19. CR ( 1) C 2 / 54. RY*( 1) H 5 0.52 10.76 0.067 20. CR ( 1) C 6 / 68. RY*( 1) H 7 0.57 10.79 0.070 20. CR ( 1) C 6 / 72. RY*( 1) H 8 0.51 10.76 0.066 20. CR ( 1) C 6 / 76. RY*( 1) H 9 0.54 10.76 0.068 21. CR ( 1) C 10 / 34. RY*( 9) N 1 0.54 11.21 0.069 21. CR ( 1) C 10 /146. BD*( 1) C 10 - O 13 0.52 10.51 0.066 21. CR ( 1) C 10 /147. BD*( 1) O 13 - H 14 0.53 10.65 0.067 22. CR ( 1) O 13 / 80. RY*( 1) C 10 0.88 20.04 0.119 22. CR ( 1) O 13 / 81. RY*( 2) C 10 0.60 20.17 0.098 22. CR ( 1) O 13 / 82. RY*( 3) C 10 0.91 19.94 0.121 23. CR ( 1) C 15 /122. RY*( 1) H 16 0.53 10.76 0.067 23. CR ( 1) C 15 /126. RY*( 1) H 17 0.53 10.77 0.068 23. CR ( 1) C 15 /130. RY*( 1) H 18 0.54 10.76 0.068 24. LP ( 1) O 13 / 80. RY*( 1) C 10 0.88 1.64 0.034 24. LP ( 1) O 13 / 81. RY*( 2) C 10 0.67 1.77 0.031 24. LP ( 1) O 13 / 82. RY*( 3) C 10 0.70 1.54 0.030 24. LP ( 1) O 13 / 83. RY*( 4) C 10 0.73 2.45 0.038 24. LP ( 1) O 13 /110. RY*( 3) H 14 0.62 2.60 0.036 24. LP ( 1) O 13 /144. BD*( 1) C 10 - H 11 3.98 1.02 0.057 24. LP ( 1) O 13 /145. BD*( 1) C 10 - H 12 1.20 1.04 0.032 25. LP ( 2) O 13 / 80. RY*( 1) C 10 0.70 1.37 0.028 25. LP ( 2) O 13 / 81. RY*( 2) C 10 0.69 1.50 0.029 25. LP ( 2) O 13 / 85. RY*( 6) C 10 0.97 1.84 0.039 25. LP ( 2) O 13 /108. RY*( 1) H 14 1.00 1.77 0.039 25. LP ( 2) O 13 /109. RY*( 2) H 14 1.02 2.32 0.045 25. LP ( 2) O 13 /136. BD*( 1) N 1 - C 10 18.88 0.51 0.088 25. LP ( 2) O 13 /137. BD*( 1) N 1 - C 15 0.58 0.56 0.016 25. LP ( 2) O 13 /144. BD*( 1) C 10 - H 11 0.81 0.75 0.023 25. LP ( 2) O 13 /145. BD*( 1) C 10 - H 12 3.00 0.77 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) N 1 - C 2 1.98441 -0.89979 142(v),148(v),59(v),112(v) 144(v),80(v),135(g),137(g) 2. BD ( 1) N 1 - C 6 1.98523 -0.90684 82(v),149(v),112(v),138(v) 37(v),134(g),137(g),145(v) 3. BD ( 1) N 1 - C 10 1.98199 -0.87733 113(v),143(v),36(v),140(v) 150(v),58(v),134(g),135(g) 99(v) 4. BD ( 1) N 1 - C 15 1.98453 -0.90878 146(v),141(v),139(v),37(v) 59(v),135(g),134(g) 5. BD ( 1) C 2 - H 3 1.99083 -0.70259 135(v) 6. BD ( 1) C 2 - H 4 1.99057 -0.69942 137(v) 7. BD ( 1) C 2 - H 5 1.99049 -0.70347 136(v) 8. BD ( 1) C 6 - H 7 1.99099 -0.70873 137(v) 9. BD ( 1) C 6 - H 8 1.99112 -0.71041 134(v) 10. BD ( 1) C 6 - H 9 1.99046 -0.70833 136(v) 11. BD ( 1) C 10 - H 11 1.99023 -0.73180 134(v),98(v) 12. BD ( 1) C 10 - H 12 1.98442 -0.71926 135(v),147(v),98(v) 13. BD ( 1) C 10 - O 13 1.99696 -1.06937 137(v) 14. BD ( 1) O 13 - H 14 1.98889 -0.90660 145(v),80(v),81(v),144(v) 136(v) 15. BD ( 1) C 15 - H 16 1.99085 -0.71070 134(v) 16. BD ( 1) C 15 - H 17 1.99061 -0.71002 135(v) 17. BD ( 1) C 15 - H 18 1.99030 -0.70911 136(v) 18. CR ( 1) N 1 1.99949 -14.46993 60(v),38(v),114(v) 19. CR ( 1) C 2 1.99946 -10.28096 33(v),50(v),54(v),46(v) 20. CR ( 1) C 6 1.99946 -10.28732 68(v),76(v),72(v) 21. CR ( 1) C 10 1.99939 -10.36042 34(v),147(v),146(g) 22. CR ( 1) O 13 1.99981 -19.16066 82(v),80(v),81(v) 23. CR ( 1) C 15 1.99946 -10.28941 130(v),126(v),122(v) 24. LP ( 1) O 13 1.97912 -0.76061 144(v),145(v),80(v),83(v) 82(v),81(v),110(v) 25. LP ( 2) O 13 1.90276 -0.48927 136(v),145(v),109(v),108(v) 85(v),144(v),80(v),81(v) 137(r) 26. RY*( 1) N 1 0.00127 1.23588 27. RY*( 2) N 1 0.00087 1.22487 28. RY*( 3) N 1 0.00068 1.71516 29. RY*( 4) N 1 0.00065 1.77930 30. RY*( 5) N 1 0.00058 2.04294 31. RY*( 6) N 1 0.00055 2.11001 32. RY*( 7) N 1 0.00042 1.94748 33. RY*( 8) N 1 0.00029 0.96228 34. RY*( 9) N 1 0.00020 0.84590 35. RY*( 10) N 1 0.00001 3.81419 36. RY*( 1) C 2 0.00335 0.66763 37. RY*( 2) C 2 0.00310 0.68271 38. RY*( 3) C 2 0.00162 0.86341 39. RY*( 4) C 2 0.00031 0.95973 40. RY*( 5) C 2 0.00004 2.12517 41. RY*( 6) C 2 0.00002 1.95572 42. RY*( 7) C 2 0.00002 1.83707 43. RY*( 8) C 2 0.00001 2.26021 44. RY*( 9) C 2 0.00001 2.13447 45. RY*( 10) C 2 0.00000 3.79696 46. RY*( 1) H 3 0.00051 0.48202 47. RY*( 2) H 3 0.00006 2.18102 48. RY*( 3) H 3 0.00005 2.16627 49. RY*( 4) H 3 0.00000 2.78148 50. RY*( 1) H 4 0.00105 0.52366 51. RY*( 2) H 4 0.00007 2.19404 52. RY*( 3) H 4 0.00005 2.18586 53. RY*( 4) H 4 0.00001 2.75637 54. RY*( 1) H 5 0.00050 0.47670 55. RY*( 2) H 5 0.00006 2.17335 56. RY*( 3) H 5 0.00005 2.16371 57. RY*( 4) H 5 0.00000 2.78920 58. RY*( 1) C 6 0.00365 0.63212 59. RY*( 2) C 6 0.00305 0.69540 60. RY*( 3) C 6 0.00152 0.84249 61. RY*( 4) C 6 0.00035 0.93868 62. RY*( 5) C 6 0.00005 2.03160 63. RY*( 6) C 6 0.00002 1.89276 64. RY*( 7) C 6 0.00001 2.12071 65. RY*( 8) C 6 0.00001 2.00741 66. RY*( 9) C 6 0.00002 2.42337 67. RY*( 10) C 6 0.00000 3.62275 68. RY*( 1) H 7 0.00140 0.50199 69. RY*( 2) H 7 0.00006 2.17629 70. RY*( 3) H 7 0.00005 2.16900 71. RY*( 4) H 7 0.00000 2.75914 72. RY*( 1) H 8 0.00053 0.47125 73. RY*( 2) H 8 0.00006 2.16610 74. RY*( 3) H 8 0.00005 2.15231 75. RY*( 4) H 8 0.00001 2.77993 76. RY*( 1) H 9 0.00050 0.47119 77. RY*( 2) H 9 0.00005 2.16735 78. RY*( 3) H 9 0.00006 2.17397 79. RY*( 4) H 9 0.00000 2.77517 80. RY*( 1) C 10 0.00540 0.88057 81. RY*( 2) C 10 0.00513 1.01214 82. RY*( 3) C 10 0.00280 0.78131 83. RY*( 4) C 10 0.00163 1.69205 84. RY*( 5) C 10 0.00103 1.61669 85. RY*( 6) C 10 0.00064 1.34961 86. RY*( 7) C 10 0.00011 2.44935 87. RY*( 8) C 10 0.00002 1.90232 88. RY*( 9) C 10 0.00001 1.96753 89. RY*( 10) C 10 0.00000 3.38920 90. RY*( 1) H 11 0.00100 0.47102 91. RY*( 2) H 11 0.00008 2.13106 92. RY*( 3) H 11 0.00004 2.26070 93. RY*( 4) H 11 0.00001 2.76421 94. RY*( 1) H 12 0.00124 0.49085 95. RY*( 2) H 12 0.00006 2.17463 96. RY*( 3) H 12 0.00003 2.26162 97. RY*( 4) H 12 0.00001 2.75054 98. RY*( 1) O 13 0.00185 1.01029 99. RY*( 2) O 13 0.00125 0.92643 100. RY*( 3) O 13 0.00015 1.39465 101. RY*( 4) O 13 0.00006 1.01388 102. RY*( 5) O 13 0.00000 3.53801 103. RY*( 6) O 13 0.00001 2.19966 104. RY*( 7) O 13 0.00000 2.09555 105. RY*( 8) O 13 0.00001 1.87131 106. RY*( 9) O 13 0.00001 1.90365 107. RY*( 10) O 13 0.00000 2.12558 108. RY*( 1) H 14 0.00123 1.28093 109. RY*( 2) H 14 0.00081 1.83497 110. RY*( 3) H 14 0.00064 1.84056 111. RY*( 4) H 14 0.00001 2.71611 112. RY*( 1) C 15 0.00303 0.69886 113. RY*( 2) C 15 0.00296 0.69421 114. RY*( 3) C 15 0.00116 0.91472 115. RY*( 4) C 15 0.00027 0.85697 116. RY*( 5) C 15 0.00003 1.92822 117. RY*( 6) C 15 0.00002 2.03325 118. RY*( 7) C 15 0.00001 2.12359 119. RY*( 8) C 15 0.00001 1.95452 120. RY*( 9) C 15 0.00001 2.14185 121. RY*( 10) C 15 0.00000 3.86145 122. RY*( 1) H 16 0.00058 0.47409 123. RY*( 2) H 16 0.00005 2.17203 124. RY*( 3) H 16 0.00005 2.16491 125. RY*( 4) H 16 0.00000 2.76847 126. RY*( 1) H 17 0.00058 0.47825 127. RY*( 2) H 17 0.00005 2.16878 128. RY*( 3) H 17 0.00005 2.16817 129. RY*( 4) H 17 0.00000 2.76823 130. RY*( 1) H 18 0.00055 0.46955 131. RY*( 2) H 18 0.00005 2.17336 132. RY*( 3) H 18 0.00005 2.17090 133. RY*( 4) H 18 0.00000 2.77374 134. BD*( 1) N 1 - C 2 0.01842 0.07045 135. BD*( 1) N 1 - C 6 0.01908 0.07130 136. BD*( 1) N 1 - C 10 0.08969 0.01979 137. BD*( 1) N 1 - C 15 0.01703 0.07139 138. BD*( 1) C 2 - H 3 0.00475 0.28337 139. BD*( 1) C 2 - H 4 0.00644 0.29788 140. BD*( 1) C 2 - H 5 0.00456 0.28446 141. BD*( 1) C 6 - H 7 0.00662 0.28345 142. BD*( 1) C 6 - H 8 0.00504 0.27343 143. BD*( 1) C 6 - H 9 0.00477 0.28051 144. BD*( 1) C 10 - H 11 0.01892 0.26419 145. BD*( 1) C 10 - H 12 0.02212 0.27790 146. BD*( 1) C 10 - O 13 0.00726 0.14630 147. BD*( 1) O 13 - H 14 0.00585 0.28915 148. BD*( 1) C 15 - H 16 0.00513 0.27585 149. BD*( 1) C 15 - H 17 0.00520 0.27736 150. BD*( 1) C 15 - H 18 0.00456 0.28030 ------------------------------- Total Lewis 49.69182 ( 99.3836%) Valence non-Lewis 0.24545 ( 0.4909%) Rydberg non-Lewis 0.06273 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-LAP60|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|YR C12|24-Oct-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||NMe3CH2OH ENergy||1,1|N,0,0.399801,0.009613,-0.002203|C,0,0.465409,- 0.391884,-1.455723|H,0,0.524874,-1.479064,-1.51744|H,0,-0.436907,-0.03 867,-1.952127|H,0,1.352705,0.056573,-1.902722|C,0,0.400271,1.510177,0. 107268|H,0,-0.456946,1.899809,-0.4397|H,0,0.343372,1.790701,1.160318|H ,0,1.323199,1.895285,-0.326432|C,0,-0.904565,-0.562017,0.614925|H,0,-0 .873182,-0.304179,1.677849|H,0,-0.828428,-1.644511,0.484907|O,0,-2.004 269,-0.087169,-0.057728|H,0,-2.458057,0.600636,0.44784|C,0,1.571124,-0 .564244,0.746635|H,0,1.522682,-0.246242,1.788912|H,0,1.536119,-1.65263 4,0.684901|H,0,2.492683,-0.199836,0.292304||Version=EM64W-G09RevD.01|S tate=1-A|HF=-289.3947107|RMSD=5.231e-009|Dipole=0.5787337,0.312804,0.5 224088|Quadrupole=0.9214556,-0.3005601,-0.6208955,-2.1155163,-2.251853 2,0.2365026|PG=C01 [X(C4H12N1O1)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 24 09:58:33 2014.