Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86694/Gau-18801.inp" -scrdir="/home/scan-user-1/run/86694/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18802. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367745.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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) nbo ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.64096 -1.3773 0.00169 C -0.1303 -0.66777 1.24618 H -0.50261 -1.2417 2.10451 H 0.96518 -0.72417 1.20769 C -0.13029 -2.79419 0.0175 H -0.50024 -3.29845 0.91083 H -0.49575 -3.30525 -0.87302 H 0.96009 -2.78147 0.0155 C -0.13584 -0.66517 -1.23307 H -0.52572 -1.18102 -2.11029 H -0.48176 0.36567 -1.20441 H 0.95424 -0.69725 -1.23339 C -2.15323 -1.37789 0.0024 H -2.49942 -0.34722 0.03206 H -2.49657 -1.87738 -0.90328 H -2.50138 -1.91824 0.88336 O -0.6257 0.62583 1.18212 H -0.33562 1.13794 1.94989 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640960 -1.377300 0.001686 2 6 0 -0.130301 -0.667771 1.246184 3 1 0 -0.502610 -1.241702 2.104509 4 1 0 0.965179 -0.724167 1.207692 5 6 0 -0.130287 -2.794188 0.017504 6 1 0 -0.500235 -3.298448 0.910828 7 1 0 -0.495747 -3.305245 -0.873022 8 1 0 0.960094 -2.781466 0.015495 9 6 0 -0.135836 -0.665167 -1.233070 10 1 0 -0.525723 -1.181021 -2.110293 11 1 0 -0.481763 0.365674 -1.204409 12 1 0 0.954235 -0.697248 -1.233388 13 6 0 -2.153234 -1.377892 0.002404 14 1 0 -2.499421 -0.347219 0.032064 15 1 0 -2.496569 -1.877378 -0.903275 16 1 0 -2.501380 -1.918236 0.883359 17 8 0 -0.625702 0.625830 1.182121 18 1 0 -0.335616 1.137941 1.949891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520848 0.000000 3 H 2.111727 1.097603 0.000000 4 H 2.112041 1.097606 1.796254 0.000000 5 C 1.506190 2.455871 2.627628 2.627086 0.000000 6 H 2.130059 2.677644 2.378042 2.976993 1.090490 7 H 2.122068 3.403065 3.622699 3.622932 1.089852 8 H 2.129612 2.677921 2.978986 2.377780 1.090457 9 C 1.512252 2.479262 3.406809 2.678252 2.469149 10 H 2.124208 3.418439 4.215302 3.666133 2.699296 11 H 2.125551 2.682711 3.678727 3.016559 3.406073 12 H 2.128973 2.706541 3.682443 2.441253 2.671718 13 C 1.512274 2.478612 2.676182 3.406549 2.469501 14 H 2.125057 2.681337 3.013699 3.677995 3.405975 15 H 2.124222 3.417974 3.664249 4.215421 2.699568 16 H 2.128643 2.705055 2.438029 3.680764 2.671905 17 O 2.325121 1.386697 2.086535 2.086636 3.646682 18 H 3.196119 1.948834 2.390501 2.389639 4.386105 6 7 8 9 10 6 H 0.000000 7 H 1.783869 0.000000 8 H 1.789260 1.784175 0.000000 9 C 3.415151 2.688714 2.690483 0.000000 10 H 3.689352 2.458468 3.047630 1.089788 0.000000 11 H 4.230882 3.685873 3.670369 1.087713 1.792993 12 H 3.671428 3.005655 2.429755 1.090543 1.786974 13 C 2.691872 2.688554 3.415114 2.470682 2.674143 14 H 3.671338 3.685622 4.230139 2.699665 3.029918 15 H 3.048895 2.458253 3.689178 2.674188 2.413719 16 H 2.431115 3.005201 3.671533 3.412514 3.661784 17 O 3.935645 4.437776 3.935153 2.782048 3.756953 18 H 4.559419 5.266534 4.558783 3.663653 4.679617 11 12 13 14 15 11 H 0.000000 12 H 1.786822 0.000000 13 C 2.700044 3.412744 0.000000 14 H 2.471442 3.694811 1.087664 0.000000 15 H 3.030084 3.661930 1.089780 1.793392 0.000000 16 H 3.695115 4.232340 1.090532 1.786841 1.787108 17 O 2.404979 3.175125 2.782083 2.404221 3.757003 18 H 3.250748 3.894214 3.664131 3.250510 4.680002 16 17 18 16 H 0.000000 17 O 3.174854 0.000000 18 H 3.894643 0.967408 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734301 2.7361559 2.7259203 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0303747266 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. 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) = -289.393222122 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34190 -14.64137 -10.46952 -10.41283 -10.40387 Alpha occ. eigenvalues -- -10.40387 -1.23887 -1.17385 -0.92219 -0.91705 Alpha occ. eigenvalues -- -0.90694 -0.79691 -0.73185 -0.69965 -0.69920 Alpha occ. eigenvalues -- -0.66104 -0.63920 -0.60274 -0.58960 -0.58421 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57101 -0.54092 -0.46629 Alpha virt. eigenvalues -- -0.11993 -0.09178 -0.06442 -0.06434 -0.05990 Alpha virt. eigenvalues -- -0.04476 -0.02454 -0.01984 -0.01403 -0.00501 Alpha virt. eigenvalues -- -0.00465 0.00334 0.01531 0.02202 0.04010 Alpha virt. eigenvalues -- 0.05271 0.06475 0.29044 0.29932 0.30276 Alpha virt. eigenvalues -- 0.32437 0.33190 0.37568 0.42036 0.42699 Alpha virt. eigenvalues -- 0.47069 0.52048 0.55412 0.55679 0.57978 Alpha virt. eigenvalues -- 0.62197 0.62451 0.63978 0.67186 0.67419 Alpha virt. eigenvalues -- 0.69166 0.70029 0.71263 0.72173 0.72898 Alpha virt. eigenvalues -- 0.73565 0.74559 0.75319 0.78064 0.78478 Alpha virt. eigenvalues -- 0.84840 0.89321 1.00388 1.04517 1.13617 Alpha virt. eigenvalues -- 1.16080 1.24962 1.27995 1.29352 1.31147 Alpha virt. eigenvalues -- 1.31247 1.41962 1.45002 1.56046 1.62159 Alpha virt. eigenvalues -- 1.62403 1.63672 1.64540 1.65725 1.67054 Alpha virt. eigenvalues -- 1.68243 1.70876 1.76665 1.79019 1.82903 Alpha virt. eigenvalues -- 1.82930 1.84633 1.86851 1.86983 1.88232 Alpha virt. eigenvalues -- 1.91245 1.91981 1.92638 1.92941 1.93521 Alpha virt. eigenvalues -- 1.97066 2.09945 2.11721 2.15823 2.21497 Alpha virt. eigenvalues -- 2.23434 2.23962 2.35182 2.37441 2.40706 Alpha virt. eigenvalues -- 2.43399 2.45110 2.46856 2.46950 2.47479 Alpha virt. eigenvalues -- 2.49903 2.50752 2.54045 2.63358 2.67341 Alpha virt. eigenvalues -- 2.68967 2.70138 2.71339 2.74373 2.74615 Alpha virt. eigenvalues -- 2.75403 2.83452 2.98220 3.04610 3.05597 Alpha virt. eigenvalues -- 3.07428 3.21432 3.22075 3.23071 3.24385 Alpha virt. eigenvalues -- 3.24901 3.28051 3.31196 3.32472 3.83887 Alpha virt. eigenvalues -- 4.00494 4.32690 4.33575 4.34321 4.34539 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34190 -14.64137 -10.46952 -10.41283 -10.40387 1 1 N 1S -0.00003 0.99271 -0.00005 -0.00003 0.00000 2 2S -0.00006 0.03469 0.00013 0.00026 0.00004 3 2PX -0.00004 0.00002 -0.00001 0.00001 -0.00003 4 2PY 0.00005 -0.00005 0.00005 -0.00001 -0.00001 5 2PZ -0.00003 0.00000 0.00002 0.00000 0.00001 6 3S 0.00110 0.00355 0.00131 0.00052 0.00007 7 3PX 0.00032 -0.00008 0.00050 0.00020 -0.00053 8 3PY -0.00021 0.00009 0.00026 -0.00055 -0.00016 9 3PZ 0.00039 -0.00008 0.00096 0.00001 0.00024 10 4XX -0.00004 -0.00836 -0.00007 -0.00002 -0.00032 11 4YY -0.00013 -0.00837 -0.00008 -0.00036 0.00007 12 4ZZ -0.00005 -0.00837 -0.00025 0.00003 0.00019 13 4XY 0.00002 0.00000 -0.00008 0.00017 0.00005 14 4XZ 0.00000 0.00000 -0.00009 -0.00001 -0.00009 15 4YZ -0.00004 0.00000 -0.00015 0.00001 -0.00013 16 2 C 1S 0.00000 -0.00001 0.99312 0.00000 0.00000 17 2S 0.00031 -0.00009 0.04925 -0.00035 -0.00007 18 2PX -0.00013 -0.00009 -0.00058 -0.00002 0.00015 19 2PY 0.00032 -0.00011 0.00025 0.00007 0.00005 20 2PZ -0.00003 -0.00021 -0.00080 0.00001 -0.00008 21 3S -0.00209 0.00013 -0.01607 0.00112 0.00032 22 3PX 0.00057 -0.00006 0.00076 0.00050 -0.00157 23 3PY -0.00072 0.00008 0.00080 -0.00178 -0.00046 24 3PZ 0.00051 -0.00006 0.00170 -0.00022 0.00077 25 4XX 0.00004 0.00003 -0.00861 -0.00015 0.00006 26 4YY 0.00014 0.00007 -0.00848 -0.00006 -0.00001 27 4ZZ 0.00000 0.00018 -0.00874 -0.00010 -0.00010 28 4XY -0.00007 0.00004 -0.00011 0.00002 0.00004 29 4XZ 0.00000 0.00009 -0.00006 -0.00001 0.00006 30 4YZ -0.00004 0.00012 -0.00009 0.00009 0.00002 31 3 H 1S 0.00004 -0.00003 0.00004 -0.00014 -0.00019 32 2S 0.00000 -0.00005 0.00252 -0.00038 -0.00079 33 3PX -0.00003 0.00002 -0.00010 -0.00005 0.00006 34 3PY -0.00005 0.00001 -0.00009 0.00009 -0.00003 35 3PZ 0.00001 0.00006 0.00001 0.00002 0.00003 36 4 H 1S 0.00004 -0.00003 0.00004 -0.00014 0.00017 37 2S 0.00000 -0.00004 0.00251 -0.00038 0.00079 38 3PX 0.00004 0.00003 0.00009 -0.00001 -0.00002 39 3PY -0.00002 0.00002 -0.00003 0.00010 0.00004 40 3PZ -0.00003 0.00005 -0.00010 0.00000 -0.00004 41 5 C 1S 0.00000 -0.00001 -0.00015 0.99299 0.00007 42 2S 0.00004 -0.00003 -0.00036 0.04992 -0.00006 43 2PX 0.00002 -0.00009 -0.00004 -0.00028 0.00013 44 2PY -0.00005 0.00026 -0.00008 0.00084 0.00004 45 2PZ 0.00001 0.00000 -0.00010 0.00002 -0.00007 46 3S -0.00046 -0.00008 0.00131 -0.01586 0.00026 47 3PX -0.00004 0.00001 0.00041 0.00040 -0.00138 48 3PY -0.00021 -0.00002 0.00058 -0.00129 -0.00037 49 3PZ -0.00019 0.00001 0.00101 -0.00009 0.00071 50 4XX 0.00000 0.00004 -0.00013 -0.00882 0.00008 51 4YY -0.00003 0.00024 -0.00005 -0.00895 -0.00007 52 4ZZ 0.00000 0.00001 -0.00007 -0.00880 -0.00006 53 4XY -0.00001 -0.00010 0.00002 0.00006 -0.00008 54 4XZ 0.00001 0.00000 0.00002 0.00000 0.00000 55 4YZ -0.00003 0.00000 0.00009 0.00000 0.00006 56 6 H 1S 0.00004 -0.00003 -0.00011 -0.00005 -0.00015 57 2S 0.00006 -0.00004 -0.00048 0.00249 -0.00070 58 3PX 0.00001 0.00001 -0.00004 -0.00009 0.00006 59 3PY 0.00001 -0.00005 -0.00005 -0.00002 -0.00001 60 3PZ 0.00000 0.00001 -0.00005 0.00016 0.00003 61 7 H 1S -0.00001 -0.00003 0.00005 -0.00006 -0.00002 62 2S -0.00004 -0.00004 0.00052 0.00240 -0.00007 63 3PX 0.00000 0.00001 0.00000 -0.00009 0.00009 64 3PY 0.00001 -0.00006 0.00001 -0.00002 0.00003 65 3PZ 0.00000 -0.00001 0.00001 -0.00016 -0.00005 66 8 H 1S 0.00004 -0.00003 -0.00011 -0.00005 0.00014 67 2S 0.00006 -0.00004 -0.00049 0.00249 0.00072 68 3PX 0.00000 0.00003 0.00000 0.00017 -0.00001 69 3PY 0.00000 -0.00004 -0.00004 0.00007 0.00002 70 3PZ 0.00001 0.00000 -0.00007 0.00000 -0.00005 71 9 C 1S 0.00000 0.00000 -0.00017 -0.00061 -0.61566 72 2S -0.00002 -0.00002 -0.00047 -0.00044 -0.03124 73 2PX 0.00000 -0.00008 -0.00007 -0.00005 0.00027 74 2PY 0.00003 -0.00013 -0.00006 0.00013 0.00031 75 2PZ 0.00006 0.00022 -0.00013 -0.00001 -0.00045 76 3S 0.00031 -0.00027 0.00182 0.00158 0.01098 77 3PX -0.00023 0.00003 0.00044 0.00043 -0.00135 78 3PY 0.00016 0.00002 0.00057 -0.00139 -0.00043 79 3PZ -0.00023 -0.00009 0.00145 0.00022 0.00075 80 4XX 0.00003 0.00004 -0.00016 -0.00014 0.00546 81 4YY 0.00003 0.00008 -0.00017 -0.00001 0.00539 82 4ZZ 0.00003 0.00018 0.00001 -0.00011 0.00544 83 4XY 0.00000 0.00005 0.00000 -0.00001 0.00005 84 4XZ 0.00001 -0.00008 -0.00001 0.00001 -0.00009 85 4YZ 0.00004 -0.00012 0.00002 -0.00008 -0.00006 86 10 H 1S -0.00005 -0.00002 0.00006 -0.00014 -0.00007 87 2S -0.00014 -0.00004 0.00065 -0.00041 -0.00190 88 3PX 0.00000 0.00001 0.00001 -0.00004 0.00012 89 3PY -0.00003 0.00002 0.00002 0.00008 0.00007 90 3PZ -0.00001 -0.00005 0.00002 -0.00002 0.00005 91 11 H 1S 0.00009 -0.00002 -0.00016 0.00004 -0.00008 92 2S -0.00059 0.00000 -0.00043 0.00064 -0.00192 93 3PX -0.00001 0.00001 -0.00004 0.00001 0.00011 94 3PY 0.00005 0.00004 -0.00002 -0.00002 -0.00006 95 3PZ -0.00005 -0.00004 -0.00006 -0.00001 -0.00004 96 12 H 1S -0.00001 -0.00001 -0.00018 -0.00016 0.00008 97 2S 0.00017 -0.00004 -0.00048 -0.00047 -0.00110 98 3PX -0.00001 0.00003 -0.00001 -0.00001 -0.00012 99 3PY 0.00000 0.00002 -0.00004 0.00008 0.00003 100 3PZ 0.00003 -0.00004 -0.00009 0.00000 -0.00004 101 13 C 1S 0.00000 0.00000 -0.00017 -0.00061 0.77919 102 2S -0.00002 -0.00002 -0.00047 -0.00044 0.03939 103 2PX 0.00004 0.00026 -0.00005 -0.00005 0.00075 104 2PY 0.00004 0.00000 -0.00006 0.00013 -0.00002 105 2PZ 0.00004 0.00000 -0.00014 -0.00001 -0.00006 106 3S 0.00031 -0.00027 0.00182 0.00158 -0.01333 107 3PX -0.00019 -0.00010 0.00077 0.00069 -0.00139 108 3PY 0.00017 -0.00003 0.00069 -0.00129 -0.00038 109 3PZ -0.00026 -0.00001 0.00125 0.00006 0.00064 110 4XX 0.00000 0.00027 -0.00006 -0.00004 -0.00701 111 4YY 0.00004 0.00001 -0.00014 -0.00008 -0.00684 112 4ZZ 0.00005 0.00001 -0.00012 -0.00014 -0.00685 113 4XY 0.00002 -0.00001 0.00007 -0.00010 -0.00003 114 4XZ 0.00000 0.00000 0.00008 0.00000 0.00005 115 4YZ 0.00002 0.00000 0.00004 -0.00001 0.00002 116 14 H 1S 0.00009 -0.00002 -0.00016 0.00004 0.00005 117 2S -0.00059 0.00000 -0.00043 0.00064 0.00225 118 3PX -0.00006 -0.00005 -0.00003 0.00000 0.00004 119 3PY 0.00003 0.00001 -0.00002 -0.00003 0.00013 120 3PZ -0.00002 0.00000 -0.00007 0.00000 -0.00004 121 15 H 1S -0.00005 -0.00002 0.00006 -0.00014 0.00003 122 2S -0.00014 -0.00004 0.00065 -0.00041 0.00222 123 3PX 0.00000 -0.00005 0.00000 -0.00004 0.00003 124 3PY -0.00002 -0.00001 0.00001 0.00008 -0.00004 125 3PZ -0.00002 -0.00001 0.00002 -0.00002 -0.00016 126 16 H 1S -0.00001 -0.00001 -0.00018 -0.00016 -0.00008 127 2S 0.00017 -0.00004 -0.00049 -0.00046 0.00161 128 3PX 0.00003 -0.00005 -0.00005 -0.00004 0.00001 129 3PY 0.00002 -0.00001 -0.00006 0.00007 -0.00008 130 3PZ 0.00001 0.00001 -0.00006 0.00002 0.00014 131 17 O 1S 0.99275 0.00001 -0.00014 -0.00004 0.00000 132 2S 0.02596 0.00007 -0.00032 -0.00021 0.00002 133 2PX 0.00062 0.00000 -0.00006 -0.00003 0.00000 134 2PY -0.00031 0.00000 0.00013 0.00003 0.00000 135 2PZ 0.00083 0.00000 -0.00003 -0.00003 0.00001 136 3S 0.01190 -0.00029 0.00278 0.00125 -0.00015 137 3PX 0.00002 -0.00001 -0.00003 0.00024 0.00017 138 3PY -0.00048 0.00015 -0.00035 -0.00044 0.00009 139 3PZ -0.00024 0.00006 -0.00025 0.00014 -0.00014 140 4XX -0.00807 0.00004 -0.00019 -0.00012 0.00009 141 4YY -0.00811 -0.00002 -0.00074 -0.00006 0.00000 142 4ZZ -0.00804 0.00000 -0.00016 -0.00012 -0.00007 143 4XY 0.00004 -0.00001 0.00030 -0.00003 0.00000 144 4XZ 0.00000 -0.00001 -0.00008 0.00001 0.00004 145 4YZ 0.00003 -0.00005 0.00003 0.00000 0.00003 146 18 H 1S 0.00041 0.00002 0.00001 -0.00010 0.00002 147 2S -0.00117 0.00000 0.00024 0.00019 0.00001 148 3PX 0.00001 -0.00001 0.00002 0.00000 -0.00002 149 3PY 0.00011 -0.00002 -0.00013 -0.00001 -0.00001 150 3PZ 0.00008 -0.00002 -0.00003 -0.00001 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- 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0.00000 0.00000 0.00000 0.00000 0.00036 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 -0.00004 0.00000 0.00000 0.00000 134 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00035 0.00000 0.00000 0.00000 138 3PY -0.00001 -0.00028 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07453 132 2S -0.04065 0.49370 133 2PX 0.00000 0.00000 0.78402 134 2PY 0.00000 0.00000 0.00000 0.55988 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.68869 136 3S -0.03939 0.42800 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.27486 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.14924 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22061 140 4XX -0.00037 -0.00598 0.00000 0.00000 0.00000 141 4YY -0.00057 0.00100 0.00000 0.00000 0.00000 142 4ZZ -0.00039 -0.00528 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 -0.00142 0.02361 0.00851 0.02356 0.05704 147 2S 0.00019 -0.00369 0.00207 0.00616 0.01423 148 3PX -0.00006 0.00078 0.00197 0.00028 0.00143 149 3PY -0.00012 0.00162 0.00038 -0.00004 0.00432 150 3PZ -0.00037 0.00476 0.00152 0.00390 0.00057 136 137 138 139 140 136 3S 0.72121 137 3PX 0.00000 0.38713 138 3PY 0.00000 0.00000 0.16440 139 3PZ 0.00000 0.00000 0.00000 0.28744 140 4XX -0.01118 0.00000 0.00000 0.00000 0.00151 141 4YY -0.00043 0.00000 0.00000 0.00000 -0.00005 142 4ZZ -0.01215 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 0.01810 0.01107 0.01959 0.06469 0.00021 147 2S -0.02790 0.00446 0.00877 0.02679 0.00060 148 3PX 0.00080 0.00365 0.00000 0.00071 0.00006 149 3PY 0.00049 0.00012 0.00077 0.00200 -0.00001 150 3PZ 0.00389 0.00082 0.00147 0.00002 0.00003 141 142 143 144 145 141 4YY 0.00108 142 4ZZ -0.00001 0.00176 143 4XY 0.00000 0.00000 0.00082 144 4XZ 0.00000 0.00000 0.00000 0.00096 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 146 18 H 1S -0.00162 0.00457 0.00020 0.00160 0.00043 147 2S -0.00128 0.00277 0.00003 0.00014 0.00003 148 3PX -0.00001 0.00009 -0.00007 0.00006 -0.00001 149 3PY -0.00001 0.00023 0.00000 0.00010 0.00002 150 3PZ -0.00016 0.00000 0.00002 0.00006 0.00012 146 147 148 149 150 146 18 H 1S 0.20181 147 2S 0.05514 0.04125 148 3PX 0.00000 0.00000 0.00090 149 3PY 0.00000 0.00000 0.00000 0.00094 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00147 Gross orbital populations: 1 1 1 N 1S 1.99178 2 2S 0.78122 3 2PX 0.82621 4 2PY 0.82433 5 2PZ 0.82278 6 3S 0.89115 7 3PX 0.42437 8 3PY 0.40763 9 3PZ 0.41922 10 4XX -0.00235 11 4YY -0.00341 12 4ZZ -0.00259 13 4XY 0.00967 14 4XZ 0.00942 15 4YZ 0.01024 16 2 C 1S 1.99216 17 2S 0.70379 18 2PX 0.74301 19 2PY 0.61925 20 2PZ 0.64988 21 3S 0.47882 22 3PX 0.26279 23 3PY 0.11624 24 3PZ 0.19328 25 4XX -0.00317 26 4YY 0.00435 27 4ZZ -0.00582 28 4XY 0.01562 29 4XZ 0.00629 30 4YZ 0.02089 31 3 H 1S 0.53669 32 2S 0.29772 33 3PX 0.00251 34 3PY 0.00297 35 3PZ 0.00572 36 4 H 1S 0.53668 37 2S 0.29772 38 3PX 0.00827 39 3PY 0.00132 40 3PZ 0.00161 41 5 C 1S 1.99208 42 2S 0.69429 43 2PX 0.74239 44 2PY 0.58579 45 2PZ 0.76564 46 3S 0.60597 47 3PX 0.32164 48 3PY 0.13930 49 3PZ 0.35233 50 4XX -0.00685 51 4YY -0.00363 52 4ZZ -0.00840 53 4XY 0.00661 54 4XZ 0.00360 55 4YZ 0.00821 56 6 H 1S 0.52590 57 2S 0.28221 58 3PX 0.00269 59 3PY 0.00323 60 3PZ 0.00598 61 7 H 1S 0.52473 62 2S 0.27833 63 3PX 0.00269 64 3PY 0.00320 65 3PZ 0.00601 66 8 H 1S 0.52594 67 2S 0.28221 68 3PX 0.00811 69 3PY 0.00148 70 3PZ 0.00231 71 9 C 1S 1.99208 72 2S 0.69514 73 2PX 0.73961 74 2PY 0.73221 75 2PZ 0.61989 76 3S 0.60700 77 3PX 0.31815 78 3PY 0.30884 79 3PZ 0.18746 80 4XX -0.00675 81 4YY -0.00793 82 4ZZ -0.00591 83 4XY 0.00420 84 4XZ 0.00581 85 4YZ 0.00977 86 10 H 1S 0.52647 87 2S 0.28501 88 3PX 0.00277 89 3PY 0.00305 90 3PZ 0.00605 91 11 H 1S 0.52151 92 2S 0.26152 93 3PX 0.00259 94 3PY 0.00784 95 3PZ 0.00182 96 12 H 1S 0.52700 97 2S 0.28862 98 3PX 0.00807 99 3PY 0.00211 100 3PZ 0.00168 101 13 C 1S 1.99208 102 2S 0.69516 103 2PX 0.55260 104 2PY 0.77656 105 2PZ 0.76252 106 3S 0.60706 107 3PX 0.11244 108 3PY 0.35967 109 3PZ 0.34221 110 4XX -0.00112 111 4YY -0.00841 112 4ZZ -0.00833 113 4XY 0.00524 114 4XZ 0.00515 115 4YZ 0.00667 116 14 H 1S 0.52154 117 2S 0.26148 118 3PX 0.00220 119 3PY 0.00778 120 3PZ 0.00228 121 15 H 1S 0.52648 122 2S 0.28499 123 3PX 0.00231 124 3PY 0.00346 125 3PZ 0.00610 126 16 H 1S 0.52702 127 2S 0.28863 128 3PX 0.00234 129 3PY 0.00368 130 3PZ 0.00585 131 17 O 1S 1.99237 132 2S 0.89055 133 2PX 1.09678 134 2PY 0.84741 135 2PZ 0.99584 136 3S 0.98305 137 3PX 0.68732 138 3PY 0.42509 139 3PZ 0.59987 140 4XX -0.01251 141 4YY 0.00844 142 4ZZ -0.00839 143 4XY 0.00554 144 4XZ 0.00336 145 4YZ 0.00436 146 18 H 1S 0.47964 147 2S 0.11792 148 3PX 0.01064 149 3PY 0.01145 150 3PZ 0.01770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878181 0.221595 -0.036520 -0.036469 0.240355 -0.028896 2 C 0.221595 4.703104 0.385504 0.385475 -0.041657 -0.003423 3 H -0.036520 0.385504 0.577906 -0.046740 -0.001177 0.004551 4 H -0.036469 0.385475 -0.046740 0.577844 -0.001165 -0.000778 5 C 0.240355 -0.041657 -0.001177 -0.001165 4.919931 0.388989 6 H -0.028896 -0.003423 0.004551 -0.000778 0.388989 0.502748 7 H -0.028195 0.003577 -0.000105 -0.000103 0.392232 -0.022793 8 H -0.028925 -0.003434 -0.000773 0.004550 0.389009 -0.023724 9 C 0.228398 -0.038930 0.005102 -0.007923 -0.042120 0.004010 10 H -0.029398 0.003905 -0.000135 -0.000082 -0.003224 0.000021 11 H -0.027525 -0.005758 0.000275 -0.000191 0.003522 -0.000179 12 H -0.029472 -0.002205 -0.000080 0.004086 -0.002984 0.000015 13 C 0.228392 -0.038983 -0.007954 0.005100 -0.042078 -0.003439 14 H -0.027565 -0.005771 -0.000195 0.000276 0.003523 0.000012 15 H -0.029405 0.003906 -0.000081 -0.000136 -0.003227 -0.000391 16 H -0.029502 -0.002216 0.004109 -0.000080 -0.002976 0.003293 17 O -0.060070 0.251858 -0.035985 -0.035952 0.002134 0.000007 18 H 0.004693 -0.019182 -0.002083 -0.002111 -0.000130 -0.000003 7 8 9 10 11 12 1 N -0.028195 -0.028925 0.228398 -0.029398 -0.027525 -0.029472 2 C 0.003577 -0.003434 -0.038930 0.003905 -0.005758 -0.002205 3 H -0.000105 -0.000773 0.005102 -0.000135 0.000275 -0.000080 4 H -0.000103 0.004550 -0.007923 -0.000082 -0.000191 0.004086 5 C 0.392232 0.389009 -0.042120 -0.003224 0.003522 -0.002984 6 H -0.022793 -0.023724 0.004010 0.000021 -0.000179 0.000015 7 H 0.493714 -0.022763 -0.003017 0.003150 0.000018 -0.000421 8 H -0.022763 0.502763 -0.003445 -0.000393 0.000013 0.003302 9 C -0.003017 -0.003445 4.939500 0.390350 0.390757 0.387622 10 H 0.003150 -0.000393 0.390350 0.505865 -0.021771 -0.024498 11 H 0.000018 0.000013 0.390757 -0.021771 0.467688 -0.021463 12 H -0.000421 0.003302 0.387622 -0.024498 -0.021463 0.510600 13 C -0.003010 0.004010 -0.046405 -0.003549 -0.002388 0.003829 14 H 0.000019 -0.000180 -0.002395 -0.000409 0.002615 0.000030 15 H 0.003154 0.000021 -0.003541 0.003275 -0.000408 0.000046 16 H -0.000423 0.000014 0.003832 0.000046 0.000030 -0.000202 17 O -0.000078 0.000006 -0.002406 0.000195 0.010295 -0.000689 18 H 0.000004 -0.000003 0.000177 0.000000 -0.000243 -0.000026 13 14 15 16 17 18 1 N 0.228392 -0.027565 -0.029405 -0.029502 -0.060070 0.004693 2 C -0.038983 -0.005771 0.003906 -0.002216 0.251858 -0.019182 3 H -0.007954 -0.000195 -0.000081 0.004109 -0.035985 -0.002083 4 H 0.005100 0.000276 -0.000136 -0.000080 -0.035952 -0.002111 5 C -0.042078 0.003523 -0.003227 -0.002976 0.002134 -0.000130 6 H -0.003439 0.000012 -0.000391 0.003293 0.000007 -0.000003 7 H -0.003010 0.000019 0.003154 -0.000423 -0.000078 0.000004 8 H 0.004010 -0.000180 0.000021 0.000014 0.000006 -0.000003 9 C -0.046405 -0.002395 -0.003541 0.003832 -0.002406 0.000177 10 H -0.003549 -0.000409 0.003275 0.000046 0.000195 0.000000 11 H -0.002388 0.002615 -0.000408 0.000030 0.010295 -0.000243 12 H 0.003829 0.000030 0.000046 -0.000202 -0.000689 -0.000026 13 C 4.939496 0.390762 0.390368 0.387626 -0.002458 0.000178 14 H 0.390762 0.467680 -0.021739 -0.021470 0.010322 -0.000244 15 H 0.390368 -0.021739 0.505794 -0.024489 0.000194 0.000000 16 H 0.387626 -0.021470 -0.024489 0.510646 -0.000690 -0.000026 17 O -0.002458 0.010322 0.000194 -0.000690 8.082707 0.299691 18 H 0.000178 -0.000244 0.000000 -0.000026 0.299691 0.356655 Mulliken charges: 1 1 N -0.409671 2 C 0.202635 3 H 0.154382 4 H 0.154396 5 C -0.198957 6 H 0.179981 7 H 0.185041 8 H 0.179951 9 C -0.199568 10 H 0.176651 11 H 0.204715 12 H 0.172510 13 C -0.199496 14 H 0.204726 15 H 0.176658 16 H 0.172477 17 O -0.519083 18 H 0.362653 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409671 2 C 0.511412 5 C 0.346015 9 C 0.354308 13 C 0.354365 17 O -0.156430 Electronic spatial extent (au): = 875.3636 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2725 Y= -6.3269 Z= 1.4897 Tot= 6.8857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9686 YY= -20.4955 ZZ= -26.2409 XY= 4.6202 XZ= 0.6777 YZ= 2.1217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4003 YY= 5.0729 ZZ= -0.6726 XY= 4.6202 XZ= 0.6777 YZ= 2.1217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.0574 YYY= 86.1343 ZZZ= -7.6816 XYY= 14.5428 XXY= 29.2536 XXZ= -7.6498 XZZ= 20.0956 YZZ= 39.6826 YYZ= -2.2946 XYZ= -0.0784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.3136 YYYY= -460.6433 ZZZZ= -198.7506 XXXY= -58.7694 XXXZ= 12.5440 YYYX= -61.5598 YYYZ= -6.1798 ZZZX= 10.1236 ZZZY= 3.4827 XXYY= -124.0385 XXZZ= -84.4022 YYZZ= -111.2486 XXYZ= -4.4976 YYXZ= 3.0937 ZZXY= -18.8681 N-N= 2.860303747266D+02 E-N=-1.234273378440D+03 KE= 2.866394128153D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.341901 29.027383 2 O -14.641370 21.960140 3 O -10.469524 15.888912 4 O -10.412827 15.883958 5 O -10.403875 15.884827 6 O -10.403865 15.882974 7 O -1.238874 2.276524 8 O -1.173852 2.059925 9 O -0.922193 1.421035 10 O -0.917047 1.418333 11 O -0.906937 1.625654 12 O -0.796910 1.572981 13 O -0.731849 1.476237 14 O -0.699653 1.185428 15 O -0.699199 1.415222 16 O -0.661042 1.438067 17 O -0.639196 1.176194 18 O -0.602740 1.154396 19 O -0.589599 1.239788 20 O -0.584210 1.428155 21 O -0.574614 1.178783 22 O -0.571202 1.184623 23 O -0.571012 1.295936 24 O -0.540918 2.048049 25 O -0.466293 2.196181 26 V -0.119934 1.131080 27 V -0.091782 1.448006 28 V -0.064424 1.304968 29 V -0.064338 1.240304 30 V -0.059895 1.836478 31 V -0.044758 1.485181 32 V -0.024539 1.343098 33 V -0.019844 1.486030 34 V -0.014033 1.510777 35 V -0.005008 1.219310 36 V -0.004651 0.952374 37 V 0.003345 1.254307 38 V 0.015312 1.318939 39 V 0.022024 1.274414 40 V 0.040103 1.083846 41 V 0.052712 1.138338 42 V 0.064749 1.969187 43 V 0.290443 1.780424 44 V 0.299320 1.803985 45 V 0.302758 1.832045 46 V 0.324371 1.761799 47 V 0.331902 2.415977 48 V 0.375676 2.472471 49 V 0.420364 1.799313 50 V 0.426988 1.846569 51 V 0.470692 1.902106 52 V 0.520481 2.341702 53 V 0.554121 2.677389 54 V 0.556787 2.666802 55 V 0.579777 2.428139 56 V 0.621974 2.509814 57 V 0.624514 2.290087 58 V 0.639778 2.283929 59 V 0.671860 2.358555 60 V 0.674187 2.184513 61 V 0.691659 2.361419 62 V 0.700287 2.308759 63 V 0.712629 2.377263 64 V 0.721734 2.394443 65 V 0.728985 2.428380 66 V 0.735647 2.570444 67 V 0.745593 2.435739 68 V 0.753186 2.488325 69 V 0.780640 2.506389 70 V 0.784779 2.517874 71 V 0.848399 2.865038 72 V 0.893209 2.927073 73 V 1.003879 2.536691 74 V 1.045170 2.355066 75 V 1.136171 2.515476 76 V 1.160800 2.801200 77 V 1.249615 2.413982 78 V 1.279947 2.545581 79 V 1.293516 2.551459 80 V 1.311466 2.564633 81 V 1.312472 2.582605 82 V 1.419615 2.739740 83 V 1.450020 2.716068 84 V 1.560464 3.156167 85 V 1.621588 3.234685 86 V 1.624027 3.019156 87 V 1.636725 3.184684 88 V 1.645402 3.121598 89 V 1.657251 3.003907 90 V 1.670544 3.362213 91 V 1.682431 3.469756 92 V 1.708762 3.257108 93 V 1.766649 3.089991 94 V 1.790193 3.328382 95 V 1.829033 2.917623 96 V 1.829302 2.882656 97 V 1.846332 2.866265 98 V 1.868506 3.211187 99 V 1.869832 3.231921 100 V 1.882317 3.363413 101 V 1.912455 3.235192 102 V 1.919808 3.513188 103 V 1.926376 3.296103 104 V 1.929406 3.212807 105 V 1.935210 3.165982 106 V 1.970662 3.355230 107 V 2.099447 3.443555 108 V 2.117213 3.453579 109 V 2.158232 3.542593 110 V 2.214973 3.349144 111 V 2.234343 3.362440 112 V 2.239618 3.690842 113 V 2.351819 3.580403 114 V 2.374405 3.659117 115 V 2.407058 3.745636 116 V 2.433986 3.653581 117 V 2.451103 3.654765 118 V 2.468560 3.660274 119 V 2.469501 3.702008 120 V 2.474791 3.676699 121 V 2.499033 3.656444 122 V 2.507524 3.847661 123 V 2.540454 3.893893 124 V 2.633581 3.879739 125 V 2.673411 3.794802 126 V 2.689667 4.335468 127 V 2.701384 4.028260 128 V 2.713394 4.014793 129 V 2.743732 4.161222 130 V 2.746147 4.171851 131 V 2.754035 4.169377 132 V 2.834521 4.384353 133 V 2.982201 4.939429 134 V 3.046098 4.962183 135 V 3.055972 4.959741 136 V 3.074284 5.011534 137 V 3.214323 5.057955 138 V 3.220754 5.059233 139 V 3.230706 5.204820 140 V 3.243851 5.087763 141 V 3.249007 5.209155 142 V 3.280509 6.126126 143 V 3.311960 5.132849 144 V 3.324719 5.143999 145 V 3.838875 9.733585 146 V 4.004936 10.377600 147 V 4.326897 10.238565 148 V 4.335747 10.144590 149 V 4.343213 10.119903 150 V 4.345392 10.146957 Total kinetic energy from orbitals= 2.866394128153D+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) nbo 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 N 1 S Cor( 1S) 1.99949 -14.47234 2 N 1 S Val( 2S) 1.26411 -0.81684 3 N 1 S Ryd( 3S) 0.00086 1.53620 4 N 1 S Ryd( 4S) 0.00001 3.89340 5 N 1 px Val( 2p) 1.35061 -0.49233 6 N 1 px Ryd( 3p) 0.00050 0.80555 7 N 1 py Val( 2p) 1.34298 -0.49248 8 N 1 py Ryd( 3p) 0.00097 0.82230 9 N 1 pz Val( 2p) 1.34867 -0.49446 10 N 1 pz Ryd( 3p) 0.00038 0.78253 11 N 1 dxy Ryd( 3d) 0.00086 1.86879 12 N 1 dxz Ryd( 3d) 0.00084 1.86268 13 N 1 dyz Ryd( 3d) 0.00088 2.00041 14 N 1 dx2y2 Ryd( 3d) 0.00095 2.11456 15 N 1 dz2 Ryd( 3d) 0.00097 2.04118 16 C 2 S Cor( 1S) 1.99938 -10.35792 17 C 2 S Val( 2S) 1.01715 -0.45744 18 C 2 S Ryd( 3S) 0.00451 1.05939 19 C 2 S Ryd( 4S) 0.00007 4.14793 20 C 2 px Val( 2p) 1.14915 -0.29543 21 C 2 px Ryd( 3p) 0.00397 0.57813 22 C 2 py Val( 2p) 0.77171 -0.27028 23 C 2 py Ryd( 3p) 0.00453 0.48482 24 C 2 pz Val( 2p) 0.94474 -0.28296 25 C 2 pz Ryd( 3p) 0.00277 0.47405 26 C 2 dxy Ryd( 3d) 0.00185 1.98023 27 C 2 dxz Ryd( 3d) 0.00074 1.95036 28 C 2 dyz Ryd( 3d) 0.00219 2.12450 29 C 2 dx2y2 Ryd( 3d) 0.00207 2.21945 30 C 2 dz2 Ryd( 3d) 0.00125 2.07280 31 H 3 S Val( 1S) 0.76411 -0.10995 32 H 3 S Ryd( 2S) 0.00144 0.46563 33 H 3 px Ryd( 2p) 0.00011 2.28628 34 H 3 py Ryd( 2p) 0.00011 2.36687 35 H 3 pz Ryd( 2p) 0.00037 2.54392 36 H 4 S Val( 1S) 0.76407 -0.10993 37 H 4 S Ryd( 2S) 0.00144 0.46546 38 H 4 px Ryd( 2p) 0.00047 2.81223 39 H 4 py Ryd( 2p) 0.00005 2.22515 40 H 4 pz Ryd( 2p) 0.00007 2.15943 41 C 5 S Cor( 1S) 1.99946 -10.28978 42 C 5 S Val( 2S) 1.11281 -0.47431 43 C 5 S Ryd( 3S) 0.00115 1.11902 44 C 5 S Ryd( 4S) 0.00002 4.13631 45 C 5 px Val( 2p) 1.22971 -0.29570 46 C 5 px Ryd( 3p) 0.00305 0.51259 47 C 5 py Val( 2p) 0.84259 -0.26567 48 C 5 py Ryd( 3p) 0.00308 0.41485 49 C 5 pz Val( 2p) 1.28987 -0.30110 50 C 5 pz Ryd( 3p) 0.00308 0.52718 51 C 5 dxy Ryd( 3d) 0.00060 1.95863 52 C 5 dxz Ryd( 3d) 0.00043 2.03354 53 C 5 dyz Ryd( 3d) 0.00066 2.16768 54 C 5 dx2y2 Ryd( 3d) 0.00115 2.20511 55 C 5 dz2 Ryd( 3d) 0.00090 2.17708 56 H 6 S Val( 1S) 0.73086 -0.09212 57 H 6 S Ryd( 2S) 0.00061 0.47864 58 H 6 px Ryd( 2p) 0.00008 2.23286 59 H 6 py Ryd( 2p) 0.00017 2.26268 60 H 6 pz Ryd( 2p) 0.00026 2.61382 61 H 7 S Val( 1S) 0.72504 -0.08763 62 H 7 S Ryd( 2S) 0.00050 0.47565 63 H 7 px Ryd( 2p) 0.00008 2.23490 64 H 7 py Ryd( 2p) 0.00016 2.27247 65 H 7 pz Ryd( 2p) 0.00026 2.61265 66 H 8 S Val( 1S) 0.73089 -0.09212 67 H 8 S Ryd( 2S) 0.00061 0.47873 68 H 8 px Ryd( 2p) 0.00039 2.83399 69 H 8 py Ryd( 2p) 0.00005 2.10228 70 H 8 pz Ryd( 2p) 0.00006 2.17312 71 C 9 S Cor( 1S) 1.99946 -10.28093 72 C 9 S Val( 2S) 1.11672 -0.46690 73 C 9 S Ryd( 3S) 0.00136 1.11697 74 C 9 S Ryd( 4S) 0.00002 4.14433 75 C 9 px Val( 2p) 1.22615 -0.28694 76 C 9 px Ryd( 3p) 0.00314 0.51899 77 C 9 py Val( 2p) 1.18961 -0.28348 78 C 9 py Ryd( 3p) 0.00325 0.50550 79 C 9 pz Val( 2p) 0.94096 -0.26556 80 C 9 pz Ryd( 3p) 0.00366 0.45401 81 C 9 dxy Ryd( 3d) 0.00047 2.01541 82 C 9 dxz Ryd( 3d) 0.00055 1.98815 83 C 9 dyz Ryd( 3d) 0.00096 2.10080 84 C 9 dx2y2 Ryd( 3d) 0.00088 2.31946 85 C 9 dz2 Ryd( 3d) 0.00085 2.15949 86 H 10 S Val( 1S) 0.73286 -0.08591 87 H 10 S Ryd( 2S) 0.00050 0.48338 88 H 10 px Ryd( 2p) 0.00008 2.24685 89 H 10 py Ryd( 2p) 0.00010 2.30039 90 H 10 pz Ryd( 2p) 0.00032 2.58145 91 H 11 S Val( 1S) 0.71312 -0.06491 92 H 11 S Ryd( 2S) 0.00090 0.50216 93 H 11 px Ryd( 2p) 0.00007 2.24454 94 H 11 py Ryd( 2p) 0.00038 2.78958 95 H 11 pz Ryd( 2p) 0.00008 2.13955 96 H 12 S Val( 1S) 0.73528 -0.08813 97 H 12 S Ryd( 2S) 0.00050 0.48541 98 H 12 px Ryd( 2p) 0.00039 2.83916 99 H 12 py Ryd( 2p) 0.00006 2.15990 100 H 12 pz Ryd( 2p) 0.00006 2.12833 101 C 13 S Cor( 1S) 1.99946 -10.28092 102 C 13 S Val( 2S) 1.11677 -0.46691 103 C 13 S Ryd( 3S) 0.00136 1.11719 104 C 13 S Ryd( 4S) 0.00002 4.14425 105 C 13 px Val( 2p) 0.77496 -0.25300 106 C 13 px Ryd( 3p) 0.00340 0.40890 107 C 13 py Val( 2p) 1.29911 -0.29164 108 C 13 py Ryd( 3p) 0.00323 0.53262 109 C 13 pz Val( 2p) 1.28249 -0.29133 110 C 13 pz Ryd( 3p) 0.00341 0.53700 111 C 13 dxy Ryd( 3d) 0.00038 2.02480 112 C 13 dxz Ryd( 3d) 0.00036 2.00109 113 C 13 dyz Ryd( 3d) 0.00074 2.20920 114 C 13 dx2y2 Ryd( 3d) 0.00133 2.15956 115 C 13 dz2 Ryd( 3d) 0.00089 2.18889 116 H 14 S Val( 1S) 0.71315 -0.06490 117 H 14 S Ryd( 2S) 0.00090 0.50226 118 H 14 px Ryd( 2p) 0.00011 2.19655 119 H 14 py Ryd( 2p) 0.00036 2.78614 120 H 14 pz Ryd( 2p) 0.00006 2.19110 121 H 15 S Val( 1S) 0.73287 -0.08589 122 H 15 S Ryd( 2S) 0.00050 0.48334 123 H 15 px Ryd( 2p) 0.00012 2.17918 124 H 15 py Ryd( 2p) 0.00012 2.31750 125 H 15 pz Ryd( 2p) 0.00026 2.63188 126 H 16 S Val( 1S) 0.73533 -0.08816 127 H 16 S Ryd( 2S) 0.00050 0.48551 128 H 16 px Ryd( 2p) 0.00012 2.18121 129 H 16 py Ryd( 2p) 0.00013 2.33976 130 H 16 pz Ryd( 2p) 0.00025 2.60641 131 O 17 S Cor( 1S) 1.99980 -19.15538 132 O 17 S Val( 2S) 1.67506 -1.06781 133 O 17 S Ryd( 3S) 0.00109 1.35493 134 O 17 S Ryd( 4S) 0.00002 3.51415 135 O 17 px Val( 2p) 1.86388 -0.48436 136 O 17 px Ryd( 3p) 0.00206 0.89354 137 O 17 py Val( 2p) 1.46589 -0.47232 138 O 17 py Ryd( 3p) 0.00213 0.95573 139 O 17 pz Val( 2p) 1.73964 -0.48320 140 O 17 pz Ryd( 3p) 0.00152 1.00051 141 O 17 dxy Ryd( 3d) 0.00076 2.08271 142 O 17 dxz Ryd( 3d) 0.00130 1.93045 143 O 17 dyz Ryd( 3d) 0.00109 2.20781 144 O 17 dx2y2 Ryd( 3d) 0.00109 2.12499 145 O 17 dz2 Ryd( 3d) 0.00122 2.08653 146 H 18 S Val( 1S) 0.46488 -0.00409 147 H 18 S Ryd( 2S) 0.00048 0.44092 148 H 18 px Ryd( 2p) 0.00091 2.22884 149 H 18 py Ryd( 2p) 0.00076 2.39847 150 H 18 pz Ryd( 2p) 0.00105 2.64210 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.31308 1.99949 5.30637 0.00722 7.31308 C 2 0.09392 1.99938 3.88275 0.02395 5.90608 H 3 0.23385 0.00000 0.76411 0.00203 0.76615 H 4 0.23389 0.00000 0.76407 0.00203 0.76611 C 5 -0.48856 1.99946 4.47498 0.01411 6.48856 H 6 0.26803 0.00000 0.73086 0.00111 0.73197 H 7 0.27397 0.00000 0.72504 0.00100 0.72603 H 8 0.26800 0.00000 0.73089 0.00111 0.73200 C 9 -0.48802 1.99946 4.47344 0.01512 6.48802 H 10 0.26614 0.00000 0.73286 0.00100 0.73386 H 11 0.28546 0.00000 0.71312 0.00142 0.71454 H 12 0.26371 0.00000 0.73528 0.00101 0.73629 C 13 -0.48790 1.99946 4.47333 0.01511 6.48790 H 14 0.28542 0.00000 0.71315 0.00143 0.71458 H 15 0.26614 0.00000 0.73287 0.00100 0.73386 H 16 0.26366 0.00000 0.73533 0.00101 0.73634 O 17 -0.75655 1.99980 6.74448 0.01228 8.75655 H 18 0.53191 0.00000 0.46488 0.00321 0.46809 ======================================================================= * Total * 1.00000 11.99705 37.89780 0.10515 50.00000 Natural Population -------------------------------------------------------- Core 11.99705 ( 99.9754% of 12) Valence 37.89780 ( 99.7310% of 38) Natural Minimal Basis 49.89485 ( 99.7897% of 50) Natural Rydberg Basis 0.10515 ( 0.2103% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.04) C 2 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 3 1S( 0.76) H 4 1S( 0.76) C 5 [core]2S( 1.11)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.71) H 12 1S( 0.74) C 13 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 14 1S( 0.71) H 15 1S( 0.73) H 16 1S( 0.74) O 17 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 18 1S( 0.46) 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 49.72126 0.27874 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99704 ( 99.975% of 12) Valence Lewis 37.72422 ( 99.274% of 38) ================== ============================ Total Lewis 49.72126 ( 99.443% of 50) ----------------------------------------------------- Valence non-Lewis 0.21807 ( 0.436% of 50) Rydberg non-Lewis 0.06067 ( 0.121% of 50) ================== ============================ Total non-Lewis 0.27874 ( 0.557% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98119) BD ( 1) N 1 - C 2 ( 66.38%) 0.8148* N 1 s( 24.36%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 0.4936 0.0003 0.0003 0.2879 0.0001 0.4132 -0.0004 0.7088 -0.0001 0.0052 0.0090 0.0125 -0.0016 0.0096 ( 33.62%) 0.5798* C 2 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) 0.0002 0.4562 -0.0174 0.0000 -0.3135 -0.0054 -0.3865 -0.0100 -0.7360 -0.0146 0.0120 0.0211 0.0262 -0.0013 0.0229 2. (1.98422) BD ( 1) N 1 - C 5 ( 66.12%) 0.8132* N 1 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 -0.5020 0.0017 0.0002 -0.2917 0.0012 0.8139 0.0011 -0.0066 0.0025 0.0105 -0.0008 0.0009 0.0120 0.0089 ( 33.88%) 0.5820* C 5 s( 20.88%)p 3.78( 78.96%)d 0.01( 0.16%) -0.0003 -0.4564 0.0229 -0.0026 0.2992 0.0141 -0.8358 -0.0344 0.0056 0.0031 0.0222 -0.0005 0.0002 0.0271 0.0200 3. (1.98417) BD ( 1) N 1 - C 9 ( 66.64%) 0.8163* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 -0.0016 0.0000 0.2900 -0.0008 0.4079 -0.0010 -0.7050 -0.0007 0.0051 -0.0086 -0.0111 -0.0016 0.0084 ( 33.36%) 0.5776* C 9 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) 0.0003 0.4497 -0.0237 0.0023 -0.2949 -0.0136 -0.4189 -0.0187 0.7291 0.0294 0.0112 -0.0188 -0.0273 -0.0041 0.0204 4. (1.98416) BD ( 1) N 1 - C 13 ( 66.64%) 0.8163* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 0.8646 -0.0001 0.0002 0.0007 -0.0018 0.0013 -0.0004 0.0006 -0.0003 -0.0149 0.0087 ( 33.36%) 0.5776* C 13 s( 20.27%)p 3.93( 79.56%)d 0.01( 0.17%) -0.0003 -0.4496 0.0236 -0.0023 -0.8912 -0.0373 0.0001 0.0007 -0.0026 0.0018 0.0004 -0.0002 -0.0001 -0.0353 0.0202 5. (1.98965) BD ( 1) C 2 - H 3 ( 62.41%) 0.7900* C 2 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 -0.3078 0.0202 -0.4114 0.0205 0.6739 0.0007 0.0106 -0.0118 -0.0180 -0.0030 0.0078 ( 37.59%) 0.6131* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0069 0.0104 -0.0198 6. (1.98966) BD ( 1) C 2 - H 4 ( 62.42%) 0.7900* C 2 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5294 0.0156 0.0001 0.8468 -0.0158 -0.0043 0.0078 -0.0317 0.0227 -0.0032 -0.0050 0.0006 0.0221 -0.0110 ( 37.58%) 0.6131* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 -0.0234 -0.0003 -0.0013 7. (1.99652) BD ( 1) C 2 - O 17 ( 34.17%) 0.5846* C 2 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.2954 -0.0145 0.8219 0.0435 -0.0091 0.0014 -0.0279 0.0011 -0.0038 -0.0311 -0.0243 ( 65.83%) 0.8114* O 17 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.3132 0.0016 -0.7700 -0.0063 0.0680 -0.0010 -0.0192 0.0099 -0.0091 -0.0130 -0.0086 8. (1.99100) BD ( 1) C 5 - H 6 ( 63.44%) 0.7965* C 5 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5134 0.0036 -0.0004 -0.2968 0.0135 -0.3802 -0.0193 0.7088 -0.0126 0.0059 -0.0128 -0.0120 0.0006 0.0135 ( 36.56%) 0.6047* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0061 0.0139 -0.0173 9. (1.99042) BD ( 1) C 5 - H 7 ( 63.69%) 0.7981* C 5 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0027 -0.0004 -0.2944 0.0143 -0.3892 -0.0170 -0.7047 0.0135 0.0059 0.0126 0.0122 0.0005 0.0129 ( 36.31%) 0.6025* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0137 0.0175 10. (1.99100) BD ( 1) C 5 - H 8 ( 63.43%) 0.7965* C 5 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 0.8569 -0.0057 0.0279 -0.0261 0.0014 -0.0009 0.0052 0.0001 0.0002 0.0194 -0.0110 ( 36.57%) 0.6047* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0227 0.0037 0.0004 11. (1.99028) BD ( 1) C 9 - H 10 ( 63.30%) 0.7956* C 9 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 0.5142 0.0028 -0.0004 -0.3135 0.0135 -0.4155 0.0199 -0.6808 -0.0106 0.0088 0.0118 0.0163 -0.0027 0.0065 ( 36.70%) 0.6058* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0063 0.0080 0.0206 12. (1.99082) BD ( 1) C 9 - H 11 ( 64.35%) 0.8022* C 9 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.2792 0.0141 0.8056 -0.0028 0.0305 -0.0197 -0.0131 -0.0014 0.0046 -0.0134 -0.0108 ( 35.65%) 0.5971* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0055 -0.0225 0.0008 13. (1.99105) BD ( 1) C 9 - H 12 ( 63.20%) 0.7950* C 9 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.8575 -0.0050 -0.0345 0.0139 0.0132 -0.0228 -0.0040 0.0042 0.0000 0.0194 -0.0113 ( 36.80%) 0.6066* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0226 -0.0016 0.0035 14. (1.99081) BD ( 1) C 13 - H 14 ( 64.35%) 0.8022* C 13 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.2613 -0.0195 0.8119 -0.0147 0.0199 0.0008 -0.0078 -0.0002 0.0009 -0.0177 -0.0106 ( 35.65%) 0.5971* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0094 -0.0212 -0.0016 15. (1.99030) BD ( 1) C 13 - H 15 ( 63.30%) 0.7956* C 13 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0027 -0.0004 -0.2559 -0.0225 -0.3949 0.0072 -0.7161 0.0114 0.0039 0.0066 0.0162 -0.0042 0.0138 ( 36.70%) 0.6058* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0109 0.0097 0.0178 16. (1.99104) BD ( 1) C 13 - H 16 ( 63.20%) 0.7950* C 13 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5118 0.0034 -0.0004 -0.2587 -0.0235 -0.4289 0.0074 0.6970 -0.0115 0.0043 -0.0066 -0.0171 -0.0050 0.0125 ( 36.80%) 0.6066* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0112 0.0104 -0.0172 17. (1.98021) BD ( 1) O 17 - H 18 ( 76.63%) 0.8754* O 17 s( 21.31%)p 3.69( 78.62%)d 0.00( 0.07%) -0.0002 0.4613 -0.0169 0.0017 0.2505 -0.0079 0.4929 0.0329 0.6923 0.0060 0.0026 0.0199 0.0058 0.0042 0.0166 ( 23.37%) 0.4834* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0014 -0.0117 -0.0291 -0.0358 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. (1.99938) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99980) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.96288) LP ( 1) O 17 s( 48.32%)p 1.07( 51.61%)d 0.00( 0.07%) 0.0001 0.6950 0.0124 0.0006 -0.4184 0.0037 0.2814 0.0060 -0.5116 0.0093 0.0080 -0.0151 0.0161 -0.0089 -0.0069 25. (1.95482) LP ( 2) O 17 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0032 0.0001 0.0000 0.8142 -0.0110 0.2890 -0.0038 -0.5025 0.0068 -0.0065 0.0077 0.0129 0.0181 -0.0174 26. (0.00123) RY*( 1) N 1 s( 0.27%)p99.99( 88.83%)d39.87( 10.90%) 0.0000 -0.0006 -0.0133 0.0505 0.0026 0.3967 -0.0048 -0.8389 0.0015 0.1649 0.0571 0.0843 -0.1557 0.2322 0.1431 27. (0.00091) RY*( 2) N 1 s( 89.77%)p 0.09( 7.68%)d 0.03( 2.56%) 0.0000 0.0013 0.9474 -0.0082 -0.0021 -0.1003 -0.0008 -0.1175 -0.0039 -0.2300 -0.0036 0.1073 0.0880 -0.0504 0.0614 28. (0.00073) RY*( 3) N 1 s( 0.00%)p 1.00( 6.28%)d14.93( 93.72%) 0.0000 0.0000 0.0019 0.0001 0.0010 0.2042 0.0003 0.0717 -0.0006 -0.1263 -0.6911 -0.3821 0.2996 0.2707 0.3881 29. (0.00067) RY*( 4) N 1 s( 0.57%)p 0.46( 0.26%)d99.99( 99.17%) 0.0000 0.0002 0.0730 0.0197 0.0059 0.0034 -0.0079 -0.0453 0.0052 -0.0206 0.5480 -0.7512 0.2529 0.2233 -0.1153 30. (0.00058) RY*( 5) N 1 s( 1.69%)p 1.11( 1.87%)d57.07( 96.44%) 0.0000 0.0009 0.1297 0.0078 -0.0074 0.0174 0.0061 -0.0147 0.0177 0.1335 -0.2006 -0.5019 -0.7013 -0.4242 0.0222 31. (0.00058) RY*( 6) N 1 s( 1.34%)p 1.25( 1.67%)d72.21( 96.98%) 0.0000 0.0008 0.1157 0.0070 0.0150 0.1101 0.0131 0.0206 0.0026 0.0615 -0.3300 -0.0262 -0.1089 0.3819 -0.8382 32. (0.00035) RY*( 7) N 1 s( 0.22%)p80.40( 17.35%)d99.99( 82.44%) 0.0000 0.0004 0.0112 0.0451 -0.0085 0.1701 0.0098 -0.1980 -0.0084 0.3242 -0.1521 -0.0720 0.5523 -0.6497 -0.2625 33. (0.00034) RY*( 8) N 1 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0009 0.0038 -0.0017 0.8043 0.0005 0.2619 -0.0001 -0.4571 0.1780 0.0658 -0.0660 -0.1759 -0.0650 34. (0.00027) RY*( 9) N 1 s( 7.11%)p11.64( 82.81%)d 1.42( 10.08%) 0.0000 0.0033 0.2576 0.0690 0.0016 0.3157 -0.0078 0.4079 -0.0019 0.7497 0.1208 0.0934 -0.0280 0.2031 0.1882 35. (0.00001) RY*(10) N 1 s( 99.02%)p 0.01( 0.93%)d 0.00( 0.05%) 36. (0.00465) RY*( 1) C 2 s( 37.66%)p 1.35( 50.71%)d 0.31( 11.63%) 0.0000 0.0167 0.6113 -0.0509 -0.0293 0.4088 0.0298 -0.2507 -0.0309 0.5239 -0.1613 0.0439 -0.2836 0.0584 -0.0672 37. (0.00339) RY*( 2) C 2 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0005 0.0001 -0.0253 -0.7691 -0.0089 -0.2692 0.0153 0.4699 0.1932 0.1666 -0.0322 0.0074 -0.2191 38. (0.00288) RY*( 3) C 2 s( 8.38%)p 8.15( 68.35%)d 2.78( 23.27%) 0.0000 -0.0206 0.2843 0.0510 -0.0102 -0.2729 -0.0142 0.7798 -0.0252 -0.0017 -0.0961 0.1350 -0.3740 0.2434 0.0782 39. (0.00201) RY*( 4) C 2 s( 0.00%)p 1.00( 1.47%)d66.87( 98.53%) 0.0000 0.0000 0.0014 0.0000 -0.0229 -0.0971 -0.0081 -0.0329 0.0139 0.0586 -0.6093 -0.0758 0.4891 0.5921 -0.1359 40. (0.00090) RY*( 5) C 2 s( 32.60%)p 0.06( 1.85%)d 2.01( 65.55%) 0.0000 0.0073 0.5647 0.0841 -0.0091 -0.0645 0.0448 0.0994 0.0109 -0.0477 0.4050 0.0329 0.6358 -0.0391 0.2910 41. (0.00044) RY*( 6) C 2 s( 8.53%)p 7.51( 64.06%)d 3.21( 27.40%) 0.0000 0.0247 0.2908 -0.0135 -0.0097 -0.2040 0.0404 -0.4761 0.0075 -0.6087 0.0321 0.1026 -0.3303 0.3561 0.1630 42. (0.00017) RY*( 7) C 2 s( 30.90%)p 0.32( 9.94%)d 1.91( 59.16%) 0.0000 0.0002 0.2986 0.4689 0.0052 -0.1605 -0.0258 -0.0138 -0.0064 -0.2696 -0.3888 -0.0424 0.0389 -0.5297 -0.3956 43. (0.00002) RY*( 8) C 2 s( 1.99%)p 1.20( 2.38%)d48.12( 95.63%) 44. (0.00000) RY*( 9) C 2 s( 69.46%)p 0.08( 5.57%)d 0.36( 24.96%) 45. (0.00001) RY*(10) C 2 s( 10.28%)p 0.76( 7.82%)d 7.97( 81.90%) 46. (0.00149) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 -0.0843 0.0337 0.1091 47. (0.00007) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 48. (0.00004) RY*( 3) H 3 s( 1.50%)p65.66( 98.50%) 49. (0.00001) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%) 50. (0.00149) RY*( 1) H 4 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 0.1014 0.0992 -0.0042 51. (0.00007) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 52. (0.00004) RY*( 3) H 4 s( 1.50%)p65.69( 98.50%) 53. (0.00001) RY*( 4) H 4 s( 0.56%)p99.99( 99.44%) 54. (0.00302) RY*( 1) C 5 s( 0.45%)p99.99( 90.10%)d20.90( 9.44%) 0.0000 0.0011 0.0672 0.0012 0.0082 0.4411 0.0096 0.1135 0.0200 0.8325 0.0915 -0.0201 0.2690 -0.1121 0.0269 55. (0.00298) RY*( 2) C 5 s( 0.00%)p 1.00( 89.65%)d 0.12( 10.35%) 0.0000 0.0000 0.0014 0.0000 0.0173 0.7839 0.0063 0.2766 -0.0100 -0.4529 0.1844 0.0070 -0.1540 -0.2018 0.0704 56. (0.00110) RY*( 3) C 5 s( 63.08%)p 0.55( 34.75%)d 0.03( 2.17%) 0.0000 -0.0062 0.7941 0.0113 -0.0153 0.1593 0.0383 -0.5623 -0.0029 -0.0655 -0.0900 0.0130 -0.0195 -0.0905 -0.0696 57. (0.00027) RY*( 4) C 5 s( 34.03%)p 1.85( 63.09%)d 0.08( 2.88%) 0.0000 0.0159 0.5509 0.1913 0.0124 -0.2737 -0.0330 0.7446 0.0012 -0.0166 -0.0782 -0.0034 0.0308 -0.1240 -0.0796 58. (0.00002) RY*( 5) C 5 s( 1.62%)p 2.90( 4.70%)d57.74( 93.67%) 59. (0.00001) RY*( 6) C 5 s( 0.24%)p 0.47( 0.11%)d99.99( 99.65%) 60. (0.00002) RY*( 7) C 5 s( 0.48%)p19.93( 9.65%)d99.99( 89.86%) 61. (0.00002) RY*( 8) C 5 s( 3.91%)p 1.31( 5.13%)d23.24( 90.96%) 62. (0.00001) RY*( 9) C 5 s( 1.06%)p 0.62( 0.66%)d92.39( 98.27%) 63. (0.00000) RY*(10) C 5 s( 95.10%)p 0.03( 2.48%)d 0.03( 2.42%) 64. (0.00061) RY*( 1) H 6 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 -0.0194 -0.0489 0.0049 65. (0.00005) RY*( 2) H 6 s( 0.01%)p99.99( 99.99%) 66. (0.00005) RY*( 3) H 6 s( 0.10%)p99.99( 99.90%) 67. (0.00000) RY*( 4) H 6 s( 0.22%)p99.99( 99.78%) 68. (0.00050) RY*( 1) H 7 s( 99.80%)p 0.00( 0.20%) 0.0004 0.9990 -0.0151 -0.0217 -0.0364 69. (0.00005) RY*( 2) H 7 s( 0.01%)p 1.00( 99.99%) 70. (0.00005) RY*( 3) H 7 s( 0.01%)p99.99( 99.99%) 71. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 72. (0.00061) RY*( 1) H 8 s( 99.73%)p 0.00( 0.27%) 0.0001 0.9986 0.0336 -0.0295 -0.0271 73. (0.00006) RY*( 2) H 8 s( 0.09%)p99.99( 99.91%) 74. (0.00005) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 75. (0.00000) RY*( 4) H 8 s( 0.22%)p99.99( 99.78%) 76. (0.00354) RY*( 1) C 9 s( 1.59%)p58.27( 92.39%)d 3.80( 6.03%) 0.0000 -0.0026 0.1257 -0.0073 -0.0135 -0.4316 -0.0161 -0.5224 -0.0030 -0.6814 0.0584 -0.0856 -0.0751 -0.0130 -0.2091 77. (0.00307) RY*( 2) C 9 s( 0.01%)p99.99( 90.98%)d99.99( 9.00%) 0.0000 0.0001 0.0118 -0.0014 -0.0167 -0.7461 0.0139 0.5935 0.0019 0.0228 0.0744 -0.1495 0.1126 0.2217 0.0174 78. (0.00166) RY*( 3) C 9 s( 51.66%)p 0.89( 45.80%)d 0.05( 2.54%) 0.0000 -0.0070 0.7187 0.0009 -0.0134 0.3227 -0.0174 0.4103 0.0404 -0.4283 0.0096 -0.0156 -0.0181 -0.0236 0.1554 79. (0.00030) RY*( 4) C 9 s( 42.77%)p 1.17( 50.10%)d 0.17( 7.12%) 0.0000 0.0150 0.6293 0.1775 0.0110 -0.2599 0.0115 -0.3310 -0.0279 0.5683 0.0636 -0.1053 -0.2280 -0.0577 0.0285 80. (0.00005) RY*( 5) C 9 s( 1.16%)p 6.51( 7.58%)d78.33( 91.25%) 81. (0.00001) RY*( 6) C 9 s( 0.23%)p14.83( 3.36%)d99.99( 96.41%) 82. (0.00001) RY*( 7) C 9 s( 0.45%)p 3.03( 1.37%)d99.99( 98.18%) 83. (0.00002) RY*( 8) C 9 s( 11.50%)p 0.38( 4.37%)d 7.31( 84.13%) 84. (0.00002) RY*( 9) C 9 s( 6.34%)p 0.31( 1.97%)d14.45( 91.69%) 85. (0.00000) RY*(10) C 9 s( 84.25%)p 0.03( 2.42%)d 0.16( 13.33%) 86. (0.00050) RY*( 1) H 10 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 -0.0038 -0.0044 -0.0393 87. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 90. (0.00091) RY*( 1) H 11 s( 98.67%)p 0.01( 1.33%) -0.0018 0.9933 0.0096 -0.0153 -0.1138 91. (0.00007) RY*( 2) H 11 s( 1.26%)p78.61( 98.74%) 92. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 93. (0.00001) RY*( 4) H 11 s( 0.11%)p99.99( 99.89%) 94. (0.00050) RY*( 1) H 12 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0371 0.0080 -0.0107 95. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.21%)p99.99( 99.79%) 98. (0.00354) RY*( 1) C 13 s( 1.58%)p58.35( 92.37%)d 3.82( 6.05%) 0.0000 -0.0026 0.1256 -0.0073 0.0095 -0.1663 -0.0079 -0.4272 -0.0172 -0.8445 -0.0952 -0.2175 -0.0500 -0.0173 -0.0359 99. (0.00306) RY*( 2) C 13 s( 0.01%)p99.99( 90.98%)d99.99( 9.01%) 0.0000 0.0002 0.0112 -0.0015 0.0005 -0.0114 0.0200 0.8535 -0.0086 -0.4252 0.2583 -0.1281 -0.0374 0.0400 0.0628 100. (0.00166) RY*( 3) C 13 s( 51.68%)p 0.89( 45.79%)d 0.05( 2.53%) 0.0000 -0.0071 0.7188 0.0009 0.0456 -0.6506 0.0034 0.0668 0.0042 0.1674 0.0476 0.1004 0.0496 0.0930 -0.0432 101. (0.00030) RY*( 4) C 13 s( 42.76%)p 1.17( 50.13%)d 0.17( 7.11%) 0.0000 0.0150 0.6293 0.1772 -0.0319 0.7068 -0.0036 0.0104 -0.0017 -0.0236 -0.0971 -0.0552 -0.0360 0.1953 -0.1384 102. (0.00005) RY*( 5) C 13 s( 1.16%)p 6.53( 7.59%)d78.57( 91.25%) 103. (0.00002) RY*( 6) C 13 s( 2.49%)p 3.33( 8.30%)d35.81( 89.21%) 104. (0.00001) RY*( 7) C 13 s( 6.00%)p 0.12( 0.75%)d15.55( 93.26%) 105. (0.00002) RY*( 8) C 13 s( 4.58%)p 0.38( 1.76%)d20.43( 93.65%) 106. (0.00001) RY*( 9) C 13 s( 5.49%)p 0.05( 0.27%)d17.16( 94.24%) 107. (0.00000) RY*(10) C 13 s( 84.21%)p 0.03( 2.42%)d 0.16( 13.37%) 108. (0.00091) RY*( 1) H 14 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 -0.0886 -0.0499 -0.0533 109. (0.00007) RY*( 2) H 14 s( 1.25%)p79.14( 98.75%) 110. (0.00005) RY*( 3) H 14 s( 0.02%)p99.99( 99.98%) 111. (0.00001) RY*( 4) H 14 s( 0.11%)p99.99( 99.89%) 112. (0.00050) RY*( 1) H 15 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 -0.0283 -0.0137 -0.0241 113. (0.00005) RY*( 2) H 15 s( 0.01%)p 1.00( 99.99%) 114. (0.00006) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 116. (0.00050) RY*( 1) H 16 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 -0.0247 -0.0141 0.0272 117. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 118. (0.00006) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.21%)p99.99( 99.79%) 120. (0.00235) RY*( 1) O 17 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0002 0.0000 0.0077 0.8053 0.0027 0.2839 -0.0047 -0.4925 -0.1024 -0.0122 0.0828 0.1002 -0.0240 121. (0.00117) RY*( 2) O 17 s( 21.18%)p 3.37( 71.36%)d 0.35( 7.46%) 0.0000 -0.0064 0.4601 -0.0082 0.0046 0.3664 -0.0027 0.2228 0.0059 0.7278 -0.1256 0.0213 -0.2287 0.0489 -0.0609 122. (0.00014) RY*( 3) O 17 s( 24.36%)p 2.90( 70.55%)d 0.21( 5.10%) 0.0000 -0.0096 0.4877 0.0754 0.0019 -0.3970 -0.0206 0.6975 -0.0088 -0.2468 0.0551 0.0749 0.1791 -0.0641 0.0782 123. (0.00005) RY*( 4) O 17 s( 52.70%)p 0.84( 44.27%)d 0.06( 3.03%) 124. (0.00002) RY*( 5) O 17 s( 9.00%)p 0.18( 1.63%)d 9.93( 89.37%) 125. (0.00002) RY*( 6) O 17 s( 4.13%)p 0.23( 0.94%)d22.96( 94.92%) 126. (0.00001) RY*( 7) O 17 s( 0.22%)p 2.23( 0.50%)d99.99( 99.27%) 127. (0.00001) RY*( 8) O 17 s( 0.03%)p99.99( 9.35%)d99.99( 90.62%) 128. (0.00000) RY*( 9) O 17 s( 87.86%)p 0.00( 0.42%)d 0.13( 11.72%) 129. (0.00000) RY*(10) O 17 s( 0.52%)p 7.92( 4.10%)d99.99( 95.38%) 130. (0.00095) RY*( 1) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.8163 0.2881 -0.5006 131. (0.00071) RY*( 2) H 18 s( 4.74%)p20.08( 95.26%) 0.0076 0.2177 0.5415 -0.6165 0.5285 132. (0.00050) RY*( 3) H 18 s( 89.64%)p 0.12( 10.36%) 0.0111 0.9467 -0.0787 0.3080 0.0498 133. (0.00001) RY*( 4) H 18 s( 5.84%)p16.13( 94.16%) 134. (0.05298) BD*( 1) N 1 - C 2 ( 33.62%) 0.5798* N 1 s( 24.36%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 -0.4936 -0.0003 -0.0003 -0.2879 -0.0001 -0.4132 0.0004 -0.7088 0.0001 -0.0052 -0.0090 -0.0125 0.0016 -0.0096 ( 66.38%) -0.8148* C 2 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 0.3135 0.0054 0.3865 0.0100 0.7360 0.0146 -0.0120 -0.0211 -0.0262 0.0013 -0.0229 135. (0.01577) BD*( 1) N 1 - C 5 ( 33.88%) 0.5820* N 1 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.2917 -0.0012 -0.8139 -0.0011 0.0066 -0.0025 -0.0105 0.0008 -0.0009 -0.0120 -0.0089 ( 66.12%) -0.8132* C 5 s( 20.88%)p 3.78( 78.96%)d 0.01( 0.16%) 0.0003 0.4564 -0.0229 0.0026 -0.2992 -0.0141 0.8358 0.0344 -0.0056 -0.0031 -0.0222 0.0005 -0.0002 -0.0271 -0.0200 136. (0.01959) BD*( 1) N 1 - C 9 ( 33.36%) 0.5776* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 -0.2900 0.0008 -0.4079 0.0010 0.7050 0.0007 -0.0051 0.0086 0.0111 0.0016 -0.0084 ( 66.64%) -0.8163* C 9 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.2949 0.0136 0.4189 0.0187 -0.7291 -0.0294 -0.0112 0.0188 0.0273 0.0041 -0.0204 137. (0.01957) BD*( 1) N 1 - C 13 ( 33.36%) 0.5776* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 -0.0016 0.0000 -0.8646 0.0001 -0.0002 -0.0007 0.0018 -0.0013 0.0004 -0.0006 0.0003 0.0149 -0.0087 ( 66.64%) -0.8163* C 13 s( 20.27%)p 3.93( 79.56%)d 0.01( 0.17%) 0.0003 0.4496 -0.0236 0.0023 0.8912 0.0373 -0.0001 -0.0007 0.0026 -0.0018 -0.0004 0.0002 0.0001 0.0353 -0.0202 138. (0.02677) BD*( 1) C 2 - H 3 ( 37.59%) 0.6131* C 2 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 0.3078 -0.0202 0.4114 -0.0205 -0.6739 -0.0007 -0.0106 0.0118 0.0180 0.0030 -0.0078 ( 62.41%) -0.7900* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0069 -0.0104 0.0198 139. (0.02674) BD*( 1) C 2 - H 4 ( 37.58%) 0.6131* C 2 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5294 -0.0156 -0.0001 -0.8468 0.0158 0.0043 -0.0078 0.0317 -0.0227 0.0032 0.0050 -0.0006 -0.0221 0.0110 ( 62.42%) -0.7900* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 0.0234 0.0003 0.0013 140. (0.00770) BD*( 1) C 2 - O 17 ( 65.83%) 0.8114* C 2 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.2954 -0.0145 0.8219 0.0435 -0.0091 0.0014 -0.0279 0.0011 -0.0038 -0.0311 -0.0243 ( 34.17%) -0.5846* O 17 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.3132 0.0016 -0.7700 -0.0063 0.0680 -0.0010 -0.0192 0.0099 -0.0091 -0.0130 -0.0086 141. (0.00511) BD*( 1) C 5 - H 6 ( 36.56%) 0.6047* C 5 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5134 -0.0036 0.0004 0.2968 -0.0135 0.3802 0.0193 -0.7088 0.0126 -0.0059 0.0128 0.0120 -0.0006 -0.0135 ( 63.44%) -0.7965* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0061 -0.0139 0.0173 142. (0.00436) BD*( 1) C 5 - H 7 ( 36.31%) 0.6025* C 5 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0027 0.0004 0.2944 -0.0143 0.3892 0.0170 0.7047 -0.0135 -0.0059 -0.0126 -0.0122 -0.0005 -0.0129 ( 63.69%) -0.7981* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0137 -0.0175 143. (0.00510) BD*( 1) C 5 - H 8 ( 36.57%) 0.6047* C 5 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 -0.8569 0.0057 -0.0279 0.0261 -0.0014 0.0009 -0.0052 -0.0001 -0.0002 -0.0194 0.0110 ( 63.43%) -0.7965* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0227 -0.0037 -0.0004 144. (0.00450) BD*( 1) C 9 - H 10 ( 36.70%) 0.6058* C 9 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0028 0.0004 0.3135 -0.0135 0.4155 -0.0199 0.6808 0.0106 -0.0088 -0.0118 -0.0163 0.0027 -0.0065 ( 63.30%) -0.7956* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0063 -0.0080 -0.0206 145. (0.00593) BD*( 1) C 9 - H 11 ( 35.65%) 0.5971* C 9 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.2792 -0.0141 -0.8056 0.0028 -0.0305 0.0197 0.0131 0.0014 -0.0046 0.0134 0.0108 ( 64.35%) -0.8022* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0055 0.0225 -0.0008 146. (0.00472) BD*( 1) C 9 - H 12 ( 36.80%) 0.6066* C 9 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.8575 0.0050 0.0345 -0.0139 -0.0132 0.0228 0.0040 -0.0042 0.0000 -0.0194 0.0113 ( 63.20%) -0.7950* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0226 0.0016 -0.0035 147. (0.00594) BD*( 1) C 13 - H 14 ( 35.65%) 0.5971* C 13 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.2613 0.0195 -0.8119 0.0147 -0.0199 -0.0008 0.0078 0.0002 -0.0009 0.0177 0.0106 ( 64.35%) -0.8022* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0094 0.0212 0.0016 148. (0.00451) BD*( 1) C 13 - H 15 ( 36.70%) 0.6058* C 13 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0027 0.0004 0.2559 0.0225 0.3949 -0.0072 0.7161 -0.0114 -0.0039 -0.0066 -0.0162 0.0042 -0.0138 ( 63.30%) -0.7956* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0109 -0.0097 -0.0178 149. (0.00472) BD*( 1) C 13 - H 16 ( 36.80%) 0.6066* C 13 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5118 -0.0034 0.0004 0.2587 0.0235 0.4289 -0.0074 -0.6970 0.0115 -0.0043 0.0066 0.0171 0.0050 -0.0125 ( 63.20%) -0.7950* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0112 -0.0104 0.0172 150. (0.00407) BD*( 1) O 17 - H 18 ( 23.37%) 0.4834* O 17 s( 21.31%)p 3.69( 78.62%)d 0.00( 0.07%) 0.0002 -0.4613 0.0169 -0.0017 -0.2505 0.0079 -0.4929 -0.0329 -0.6923 -0.0060 -0.0026 -0.0199 -0.0058 -0.0042 -0.0166 ( 76.63%) -0.8754* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0014 0.0117 0.0291 0.0358 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 35.1 54.3 -- -- -- 145.9 231.2 2.0 5. BD ( 1) C 2 - H 3 38.6 237.0 35.7 233.7 3.5 -- -- -- 6. BD ( 1) C 2 - H 4 92.0 357.1 90.6 0.2 3.5 -- -- -- 7. BD ( 1) C 2 - O 17 92.6 111.0 90.5 109.7 2.5 85.4 292.1 2.2 17. BD ( 1) O 17 - H 18 37.5 60.5 39.7 65.2 3.7 -- -- -- 24. LP ( 1) O 17 -- -- 134.9 145.3 -- -- -- -- 25. LP ( 2) O 17 -- -- 120.2 19.5 -- -- -- -- 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 / 54. RY*( 1) C 5 1.34 1.59 0.041 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 9 1.23 1.55 0.039 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 13 1.23 1.55 0.039 1. BD ( 1) N 1 - C 2 /121. RY*( 2) O 17 0.51 2.03 0.029 1. BD ( 1) N 1 - C 2 /135. BD*( 1) N 1 - C 5 0.57 0.97 0.021 1. BD ( 1) N 1 - C 2 /136. BD*( 1) N 1 - C 9 0.62 0.97 0.022 1. BD ( 1) N 1 - C 2 /137. BD*( 1) N 1 - C 13 0.62 0.97 0.022 1. BD ( 1) N 1 - C 2 /142. BD*( 1) C 5 - H 7 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /144. BD*( 1) C 9 - H 10 1.01 1.19 0.031 1. BD ( 1) N 1 - C 2 /148. BD*( 1) C 13 - H 15 1.01 1.19 0.031 1. BD ( 1) N 1 - C 2 /150. BD*( 1) O 17 - H 18 1.66 1.20 0.040 2. BD ( 1) N 1 - C 5 / 38. RY*( 3) C 2 0.95 1.81 0.037 2. BD ( 1) N 1 - C 5 / 77. RY*( 2) C 9 1.03 1.59 0.036 2. BD ( 1) N 1 - C 5 / 99. RY*( 2) C 13 1.03 1.59 0.036 2. BD ( 1) N 1 - C 5 /134. BD*( 1) N 1 - C 2 0.53 0.95 0.020 2. BD ( 1) N 1 - C 5 /136. BD*( 1) N 1 - C 9 0.69 0.97 0.023 2. BD ( 1) N 1 - C 5 /137. BD*( 1) N 1 - C 13 0.69 0.97 0.023 2. BD ( 1) N 1 - C 5 /140. BD*( 1) C 2 - O 17 1.65 1.04 0.037 2. BD ( 1) N 1 - C 5 /145. BD*( 1) C 9 - H 11 1.01 1.21 0.031 2. BD ( 1) N 1 - C 5 /147. BD*( 1) C 13 - H 14 1.01 1.21 0.031 3. BD ( 1) N 1 - C 9 / 37. RY*( 2) C 2 1.04 1.68 0.037 3. BD ( 1) N 1 - C 9 / 55. RY*( 2) C 5 0.92 1.60 0.034 3. BD ( 1) N 1 - C 9 / 99. RY*( 2) C 13 0.86 1.58 0.033 3. BD ( 1) N 1 - C 9 /134. BD*( 1) N 1 - C 2 0.55 0.95 0.021 3. BD ( 1) N 1 - C 9 /135. BD*( 1) N 1 - C 5 0.68 0.97 0.023 3. BD ( 1) N 1 - C 9 /137. BD*( 1) N 1 - C 13 0.67 0.97 0.023 3. BD ( 1) N 1 - C 9 /138. BD*( 1) C 2 - H 3 0.91 1.16 0.029 3. BD ( 1) N 1 - C 9 /141. BD*( 1) C 5 - H 6 1.13 1.18 0.033 3. BD ( 1) N 1 - C 9 /149. BD*( 1) C 13 - H 16 1.05 1.18 0.032 4. BD ( 1) N 1 - C 13 / 37. RY*( 2) C 2 1.05 1.68 0.038 4. BD ( 1) N 1 - C 13 / 55. RY*( 2) C 5 0.97 1.60 0.035 4. BD ( 1) N 1 - C 13 / 77. RY*( 2) C 9 0.86 1.58 0.033 4. BD ( 1) N 1 - C 13 /134. BD*( 1) N 1 - C 2 0.55 0.95 0.021 4. BD ( 1) N 1 - C 13 /135. BD*( 1) N 1 - C 5 0.68 0.97 0.023 4. BD ( 1) N 1 - C 13 /136. BD*( 1) N 1 - C 9 0.67 0.97 0.023 4. BD ( 1) N 1 - C 13 /139. BD*( 1) C 2 - H 4 0.91 1.16 0.029 4. BD ( 1) N 1 - C 13 /143. BD*( 1) C 5 - H 8 1.13 1.18 0.033 4. BD ( 1) N 1 - C 13 /146. BD*( 1) C 9 - H 12 1.06 1.18 0.032 5. BD ( 1) C 2 - H 3 /120. RY*( 1) O 17 0.94 1.58 0.035 5. BD ( 1) C 2 - H 3 /136. BD*( 1) N 1 - C 9 2.78 0.79 0.042 6. BD ( 1) C 2 - H 4 /120. RY*( 1) O 17 0.94 1.58 0.034 6. BD ( 1) C 2 - H 4 /137. BD*( 1) N 1 - C 13 2.78 0.79 0.042 7. BD ( 1) C 2 - O 17 /135. BD*( 1) N 1 - C 5 1.34 1.11 0.035 8. BD ( 1) C 5 - H 6 /136. BD*( 1) N 1 - C 9 2.62 0.78 0.040 9. BD ( 1) C 5 - H 7 /134. BD*( 1) N 1 - C 2 2.56 0.76 0.040 10. BD ( 1) C 5 - H 8 /137. BD*( 1) N 1 - C 13 2.62 0.78 0.040 11. BD ( 1) C 9 - H 10 /134. BD*( 1) N 1 - C 2 2.77 0.75 0.041 12. BD ( 1) C 9 - H 11 /135. BD*( 1) N 1 - C 5 2.67 0.77 0.040 13. BD ( 1) C 9 - H 12 /137. BD*( 1) N 1 - C 13 2.60 0.77 0.040 14. BD ( 1) C 13 - H 14 /135. BD*( 1) N 1 - C 5 2.67 0.77 0.040 15. BD ( 1) C 13 - H 15 /134. BD*( 1) N 1 - C 2 2.76 0.75 0.041 16. BD ( 1) C 13 - H 16 /136. BD*( 1) N 1 - C 9 2.60 0.77 0.040 17. BD ( 1) O 17 - H 18 / 38. RY*( 3) C 2 0.96 1.79 0.037 17. BD ( 1) O 17 - H 18 /134. BD*( 1) N 1 - C 2 4.26 0.94 0.057 18. CR ( 1) N 1 / 36. RY*( 1) C 2 0.59 15.36 0.085 18. CR ( 1) N 1 / 56. RY*( 3) C 5 0.74 15.42 0.095 18. CR ( 1) N 1 / 78. RY*( 3) C 9 0.81 15.34 0.100 18. CR ( 1) N 1 /100. RY*( 3) C 13 0.81 15.34 0.100 19. CR ( 1) C 2 / 34. RY*( 9) N 1 0.62 11.31 0.075 19. CR ( 1) C 2 /140. BD*( 1) C 2 - O 17 0.59 10.49 0.070 20. CR ( 1) C 5 / 26. RY*( 1) N 1 0.66 11.34 0.078 20. CR ( 1) C 5 / 64. RY*( 1) H 6 0.53 10.77 0.068 20. CR ( 1) C 5 / 68. RY*( 1) H 7 0.54 10.76 0.068 20. CR ( 1) C 5 / 72. RY*( 1) H 8 0.53 10.77 0.068 21. CR ( 1) C 9 / 86. RY*( 1) H 10 0.52 10.76 0.067 21. CR ( 1) C 9 / 90. RY*( 1) H 11 0.63 10.81 0.073 21. CR ( 1) C 9 / 94. RY*( 1) H 12 0.51 10.76 0.066 22. CR ( 1) C 13 / 33. RY*( 8) N 1 0.56 11.13 0.071 22. CR ( 1) C 13 /108. RY*( 1) H 14 0.63 10.81 0.074 22. CR ( 1) C 13 /112. RY*( 1) H 15 0.52 10.76 0.067 22. CR ( 1) C 13 /116. RY*( 1) H 16 0.51 10.76 0.066 23. CR ( 1) O 17 / 36. RY*( 1) C 2 0.99 20.04 0.126 23. CR ( 1) O 17 / 38. RY*( 3) C 2 0.90 20.05 0.120 23. CR ( 1) O 17 / 41. RY*( 6) C 2 0.59 20.03 0.097 24. LP ( 1) O 17 / 36. RY*( 1) C 2 2.14 1.66 0.054 24. LP ( 1) O 17 / 41. RY*( 6) C 2 0.71 1.65 0.031 24. LP ( 1) O 17 /131. RY*( 2) H 18 1.04 3.00 0.050 24. LP ( 1) O 17 /134. BD*( 1) N 1 - C 2 3.72 0.82 0.050 24. LP ( 1) O 17 /138. BD*( 1) C 2 - H 3 1.19 1.04 0.031 24. LP ( 1) O 17 /139. BD*( 1) C 2 - H 4 1.24 1.04 0.032 25. LP ( 2) O 17 / 39. RY*( 4) C 2 1.42 2.64 0.055 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.73 2.61 0.061 25. LP ( 2) O 17 /138. BD*( 1) C 2 - H 3 7.23 0.75 0.066 25. LP ( 2) O 17 /139. BD*( 1) C 2 - H 4 7.15 0.75 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) N 1 - C 2 1.98119 -0.90121 150(v),54(v),76(v),98(v) 142(v),148(v),144(v),137(g) 136(g),135(g),121(v) 2. BD ( 1) N 1 - C 5 1.98422 -0.90680 140(v),77(v),99(v),145(v) 147(v),38(v),136(g),137(g) 134(g) 3. BD ( 1) N 1 - C 9 1.98417 -0.89835 141(v),149(v),37(v),55(v) 138(v),99(v),135(g),137(g) 134(g) 4. BD ( 1) N 1 - C 13 1.98416 -0.89829 143(v),146(v),37(v),55(v) 139(v),77(v),135(g),136(g) 134(g) 5. BD ( 1) C 2 - H 3 1.98965 -0.72292 136(v),120(v) 6. BD ( 1) C 2 - H 4 1.98966 -0.72296 137(v),120(v) 7. BD ( 1) C 2 - O 17 1.99652 -1.04282 135(v) 8. BD ( 1) C 5 - H 6 1.99100 -0.71053 136(v) 9. BD ( 1) C 5 - H 7 1.99042 -0.70906 134(v) 10. BD ( 1) C 5 - H 8 1.99100 -0.71053 137(v) 11. BD ( 1) C 9 - H 10 1.99028 -0.70298 134(v) 12. BD ( 1) C 9 - H 11 1.99082 -0.69884 135(v) 13. BD ( 1) C 9 - H 12 1.99105 -0.70264 137(v) 14. BD ( 1) C 13 - H 14 1.99081 -0.69888 135(v) 15. BD ( 1) C 13 - H 15 1.99030 -0.70303 134(v) 16. BD ( 1) C 13 - H 16 1.99104 -0.70265 136(v) 17. BD ( 1) O 17 - H 18 1.98021 -0.89225 134(v),38(v) 18. CR ( 1) N 1 1.99949 -14.47246 78(v),100(v),56(v),36(v) 19. CR ( 1) C 2 1.99938 -10.35789 34(v),140(g) 20. CR ( 1) C 5 1.99946 -10.28964 26(v),68(v),64(v),72(v) 21. CR ( 1) C 9 1.99946 -10.28080 90(v),86(v),94(v) 22. CR ( 1) C 13 1.99946 -10.28079 108(v),33(v),112(v),116(v) 23. CR ( 1) O 17 1.99980 -19.15543 36(v),38(v),41(v) 24. LP ( 1) O 17 1.96288 -0.77617 134(v),36(v),139(v),138(v) 131(v),41(v) 25. LP ( 2) O 17 1.95482 -0.48244 138(v),139(v),130(v),39(v) 26. RY*( 1) N 1 0.00123 1.05268 27. RY*( 2) N 1 0.00091 1.49943 28. RY*( 3) N 1 0.00073 1.67612 29. RY*( 4) N 1 0.00067 1.81686 30. RY*( 5) N 1 0.00058 2.13637 31. RY*( 6) N 1 0.00058 2.13997 32. RY*( 7) N 1 0.00035 1.74294 33. RY*( 8) N 1 0.00034 0.84818 34. RY*( 9) N 1 0.00027 0.95089 35. RY*( 10) N 1 0.00001 3.85701 36. RY*( 1) C 2 0.00465 0.88779 37. RY*( 2) C 2 0.00339 0.78116 38. RY*( 3) C 2 0.00288 0.89872 39. RY*( 4) C 2 0.00201 2.15950 40. RY*( 5) C 2 0.00090 1.76925 41. RY*( 6) C 2 0.00044 0.87855 42. RY*( 7) C 2 0.00017 2.30113 43. RY*( 8) C 2 0.00002 1.98068 44. RY*( 9) C 2 0.00000 3.31765 45. RY*( 10) C 2 0.00001 2.07572 46. RY*( 1) H 3 0.00149 0.48440 47. RY*( 2) H 3 0.00007 2.16118 48. RY*( 3) H 3 0.00004 2.21285 49. RY*( 4) H 3 0.00001 2.79644 50. RY*( 1) H 4 0.00149 0.48422 51. RY*( 2) H 4 0.00007 2.16112 52. RY*( 3) H 4 0.00004 2.21259 53. RY*( 4) H 4 0.00001 2.79651 54. RY*( 1) C 5 0.00302 0.68856 55. RY*( 2) C 5 0.00298 0.70365 56. RY*( 3) C 5 0.00110 0.94844 57. RY*( 4) C 5 0.00027 0.81966 58. RY*( 5) C 5 0.00002 1.90540 59. RY*( 6) C 5 0.00001 2.03945 60. RY*( 7) C 5 0.00002 2.00717 61. RY*( 8) C 5 0.00002 2.11581 62. RY*( 9) C 5 0.00001 2.13254 63. RY*( 10) C 5 0.00000 3.85979 64. RY*( 1) H 6 0.00061 0.47661 65. RY*( 2) H 6 0.00005 2.16899 66. RY*( 3) H 6 0.00005 2.17099 67. RY*( 4) H 6 0.00000 2.76629 68. RY*( 1) H 7 0.00050 0.47088 69. RY*( 2) H 7 0.00005 2.17232 70. RY*( 3) H 7 0.00005 2.17082 71. RY*( 4) H 7 0.00000 2.77661 72. RY*( 1) H 8 0.00061 0.47660 73. RY*( 2) H 8 0.00006 2.17256 74. RY*( 3) H 8 0.00005 2.16758 75. RY*( 4) H 8 0.00000 2.76626 76. RY*( 1) C 9 0.00354 0.64746 77. RY*( 2) C 9 0.00307 0.68414 78. RY*( 3) C 9 0.00166 0.87079 79. RY*( 4) C 9 0.00030 0.94648 80. RY*( 5) C 9 0.00005 2.02564 81. RY*( 6) C 9 0.00001 1.88349 82. RY*( 7) C 9 0.00001 2.04823 83. RY*( 8) C 9 0.00002 2.41498 84. RY*( 9) C 9 0.00002 2.10709 85. RY*( 10) C 9 0.00000 3.66302 86. RY*( 1) H 10 0.00050 0.47919 87. RY*( 2) H 10 0.00005 2.16731 88. RY*( 3) H 10 0.00005 2.17608 89. RY*( 4) H 10 0.00000 2.78450 90. RY*( 1) H 11 0.00091 0.52743 91. RY*( 2) H 11 0.00007 2.20930 92. RY*( 3) H 11 0.00005 2.18707 93. RY*( 4) H 11 0.00001 2.74642 94. RY*( 1) H 12 0.00050 0.48098 95. RY*( 2) H 12 0.00006 2.18280 96. RY*( 3) H 12 0.00005 2.16212 97. RY*( 4) H 12 0.00000 2.78196 98. RY*( 1) C 13 0.00354 0.64806 99. RY*( 2) C 13 0.00306 0.68397 100. RY*( 3) C 13 0.00166 0.87106 101. RY*( 4) C 13 0.00030 0.94575 102. RY*( 5) C 13 0.00005 2.02555 103. RY*( 6) C 13 0.00002 1.96177 104. RY*( 7) C 13 0.00001 2.12718 105. RY*( 8) C 13 0.00002 2.15617 106. RY*( 9) C 13 0.00001 2.20961 107. RY*( 10) C 13 0.00000 3.66260 108. RY*( 1) H 14 0.00091 0.52737 109. RY*( 2) H 14 0.00007 2.20995 110. RY*( 3) H 14 0.00005 2.18688 111. RY*( 4) H 14 0.00001 2.74623 112. RY*( 1) H 15 0.00050 0.47912 113. RY*( 2) H 15 0.00005 2.16184 114. RY*( 3) H 15 0.00006 2.18159 115. RY*( 4) H 15 0.00000 2.78436 116. RY*( 1) H 16 0.00050 0.48106 117. RY*( 2) H 16 0.00005 2.16132 118. RY*( 3) H 16 0.00006 2.18367 119. RY*( 4) H 16 0.00000 2.78188 120. RY*( 1) O 17 0.00235 0.86037 121. RY*( 2) O 17 0.00117 1.12489 122. RY*( 3) O 17 0.00014 1.25909 123. RY*( 4) O 17 0.00005 1.23612 124. RY*( 5) O 17 0.00002 2.11753 125. RY*( 6) O 17 0.00002 2.00570 126. RY*( 7) O 17 0.00001 1.91806 127. RY*( 8) O 17 0.00001 2.07522 128. RY*( 9) O 17 0.00000 3.54059 129. RY*( 10) O 17 0.00000 2.01042 130. RY*( 1) H 18 0.00095 2.12780 131. RY*( 2) H 18 0.00071 2.22289 132. RY*( 3) H 18 0.00050 0.68944 133. RY*( 4) H 18 0.00001 2.65007 134. BD*( 1) N 1 - C 2 0.05298 0.04677 135. BD*( 1) N 1 - C 5 0.01577 0.06830 136. BD*( 1) N 1 - C 9 0.01959 0.06693 137. BD*( 1) N 1 - C 13 0.01957 0.06691 138. BD*( 1) C 2 - H 3 0.02677 0.26511 139. BD*( 1) C 2 - H 4 0.02674 0.26513 140. BD*( 1) C 2 - O 17 0.00770 0.13403 141. BD*( 1) C 5 - H 6 0.00511 0.27757 142. BD*( 1) C 5 - H 7 0.00436 0.28113 143. BD*( 1) C 5 - H 8 0.00510 0.27760 144. BD*( 1) C 9 - H 10 0.00450 0.28534 145. BD*( 1) C 9 - H 11 0.00593 0.30196 146. BD*( 1) C 9 - H 12 0.00472 0.28278 147. BD*( 1) C 13 - H 14 0.00594 0.30202 148. BD*( 1) C 13 - H 15 0.00451 0.28537 149. BD*( 1) C 13 - H 16 0.00472 0.28276 150. BD*( 1) O 17 - H 18 0.00407 0.29655 ------------------------------- Total Lewis 49.72126 ( 99.4425%) Valence non-Lewis 0.21807 ( 0.4361%) Rydberg non-Lewis 0.06067 ( 0.1213%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-10-4\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\27 -Jan-2014\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivit y\\N(CH3)3(CH2OH) nbo\\1,1\N,0,-0.64096,-1.3773,0.001686\C,0,-0.130301 ,-0.667771,1.246184\H,0,-0.50261,-1.241702,2.104509\H,0,0.965179,-0.72 4167,1.207692\C,0,-0.130287,-2.794188,0.017504\H,0,-0.500235,-3.298448 ,0.910828\H,0,-0.495747,-3.305245,-0.873022\H,0,0.960094,-2.781466,0.0 15495\C,0,-0.135836,-0.665167,-1.23307\H,0,-0.525723,-1.181021,-2.1102 93\H,0,-0.481763,0.365674,-1.204409\H,0,0.954235,-0.697248,-1.233388\C ,0,-2.153234,-1.377892,0.002404\H,0,-2.499421,-0.347219,0.032064\H,0,- 2.496569,-1.877378,-0.903275\H,0,-2.50138,-1.918236,0.883359\O,0,-0.62 5702,0.62583,1.182121\H,0,-0.335616,1.137941,1.949891\\Version=ES64L-G 09RevD.01\HF=-289.3932221\RMSD=7.700e-09\Dipole=0.3008869,-0.5055906,0 .1990252\Quadrupole=-3.2714924,3.7715419,-0.5000495,3.4350015,0.503876 8,1.5774644\PG=C01 [X(C4H12N1O1)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 1 minutes 0.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 18:05:03 2014.