Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63876/Gau-2594.inp -scrdir=/home/scan-user-1/run/63876/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2595. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 18-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2710392.cx1b/rwf ----------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity nosymm ----------------------------------------------------------- 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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------- Nme3CH2OH Energy ---------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.07693 0.90096 -1.23476 H -0.47287 0.38116 -2.10786 H -0.44018 1.92855 -1.21508 H 1.01142 0.87708 -1.24792 C -2.05659 0.09937 0.00576 H -2.37608 -0.4715 -0.86698 H -2.38808 -0.39576 0.91941 H -2.47377 1.1055 -0.04084 C -0.0874 0.9437 1.22726 H -0.43369 0.42295 2.1215 H 1.00034 0.99213 1.2094 H -0.50384 1.95085 1.20384 C 0.02606 -1.2449 0.02192 H -0.40052 -1.73472 0.90244 H -0.35234 -1.71026 -0.89168 H 1.77552 -1.40584 0.86305 O 1.39911 -1.20992 -0.00569 N -0.55587 0.19452 0.00984 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076933 0.900961 -1.234763 2 1 0 -0.472871 0.381162 -2.107862 3 1 0 -0.440175 1.928547 -1.215079 4 1 0 1.011416 0.877080 -1.247922 5 6 0 -2.056594 0.099371 0.005758 6 1 0 -2.376077 -0.471497 -0.866980 7 1 0 -2.388083 -0.395759 0.919414 8 1 0 -2.473774 1.105495 -0.040844 9 6 0 -0.087397 0.943697 1.227263 10 1 0 -0.433688 0.422951 2.121503 11 1 0 1.000343 0.992133 1.209395 12 1 0 -0.503843 1.950853 1.203840 13 6 0 0.026058 -1.244903 0.021921 14 1 0 -0.400518 -1.734724 0.902442 15 1 0 -0.352340 -1.710259 -0.891685 16 1 0 1.775520 -1.405836 0.863055 17 8 0 1.399115 -1.209921 -0.005694 18 7 0 -0.555867 0.194525 0.009840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090533 0.000000 3 H 1.090076 1.786766 0.000000 4 H 1.088690 1.785649 1.792702 0.000000 5 C 2.469919 2.656120 2.729311 3.404296 0.000000 6 H 2.702771 2.426727 3.103079 3.665908 1.090702 7 H 3.415169 3.665520 3.708477 4.227772 1.090782 8 H 2.685540 2.966620 2.488326 3.695370 1.090182 9 C 2.462418 3.404129 2.656956 2.708942 2.466312 10 H 3.408854 4.229753 3.660552 3.694263 2.686057 11 H 2.672591 3.680739 2.971538 2.460034 3.404502 12 H 2.689109 3.665005 2.419859 3.075733 2.697114 13 C 2.488894 2.725618 3.437780 2.662000 2.478866 14 H 3.408693 3.680236 4.231433 3.665944 2.628790 15 H 2.648023 2.422324 3.654205 2.946364 2.642849 16 H 3.626807 4.132187 4.510661 3.201841 4.205438 17 O 2.853971 3.233417 3.833482 2.459475 3.695443 18 N 1.509128 2.127530 2.126181 2.122315 1.503746 6 7 8 9 10 6 H 0.000000 7 H 1.788039 0.000000 8 H 1.782961 1.784153 0.000000 9 C 3.409792 2.679938 2.707225 0.000000 10 H 3.674771 2.436178 3.050174 1.091220 0.000000 11 H 4.225371 3.673114 3.693973 1.088965 1.792304 12 H 3.696124 3.022887 2.478810 1.090109 1.783679 13 C 2.675548 2.711939 3.431832 2.501138 2.720541 14 H 2.937589 2.396566 3.640745 2.716154 2.478461 15 H 2.372900 3.025267 3.626691 3.406408 3.692764 16 H 4.593666 4.284743 5.018000 3.020499 3.131893 17 O 3.941974 3.982656 4.512389 2.892745 3.248138 18 N 2.127337 2.129032 2.123866 1.504274 2.127493 11 12 13 14 15 11 H 0.000000 12 H 1.783745 0.000000 13 C 2.713605 3.448272 0.000000 14 H 3.080971 3.699323 1.094171 0.000000 15 H 3.680654 4.221128 1.092894 1.794940 0.000000 16 H 2.543837 4.071730 1.947825 2.201104 2.774810 17 O 2.546469 3.882616 1.373780 2.082980 2.025564 18 N 2.120590 2.124389 1.552654 2.131402 2.117161 16 17 18 16 H 0.000000 17 O 0.966844 0.000000 18 N 2.953726 2.407211 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): 4.5527214 2.6807144 2.6738175 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9110073170 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=66092182. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394721364 A.U. after 12 cycles Convg = 0.6956D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35127 -14.63752 -10.47075 -10.41272 -10.41090 Alpha occ. eigenvalues -- -10.40419 -1.24397 -1.17544 -0.92495 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80325 -0.73455 -0.70802 -0.69724 Alpha occ. eigenvalues -- -0.66947 -0.63563 -0.60342 -0.59481 -0.58367 Alpha occ. eigenvalues -- -0.57759 -0.57477 -0.57239 -0.52930 -0.48757 Alpha virt. eigenvalues -- -0.12459 -0.09725 -0.06799 -0.06445 -0.06155 Alpha virt. eigenvalues -- -0.05042 -0.02878 -0.02496 -0.01872 -0.01200 Alpha virt. eigenvalues -- 0.00032 0.00608 0.01066 0.02305 0.03735 Alpha virt. eigenvalues -- 0.04673 0.07485 0.29046 0.29682 0.30068 Alpha virt. eigenvalues -- 0.31327 0.33229 0.37277 0.42199 0.43043 Alpha virt. eigenvalues -- 0.46479 0.53821 0.54827 0.56269 0.58412 Alpha virt. eigenvalues -- 0.59624 0.62396 0.64456 0.66439 0.66786 Alpha virt. eigenvalues -- 0.68392 0.69451 0.70827 0.72207 0.73158 Alpha virt. eigenvalues -- 0.74019 0.74222 0.75656 0.77515 0.78096 Alpha virt. eigenvalues -- 0.83369 0.89924 0.99120 1.03810 1.06091 Alpha virt. eigenvalues -- 1.19195 1.26059 1.26883 1.27822 1.30605 Alpha virt. eigenvalues -- 1.31497 1.42951 1.43167 1.55211 1.60229 Alpha virt. eigenvalues -- 1.60830 1.62964 1.63724 1.64986 1.65637 Alpha virt. eigenvalues -- 1.68997 1.69922 1.72333 1.82400 1.82517 Alpha virt. eigenvalues -- 1.83685 1.85761 1.86322 1.87865 1.89280 Alpha virt. eigenvalues -- 1.90824 1.91277 1.91706 1.93137 1.93505 Alpha virt. eigenvalues -- 2.05309 2.11097 2.11917 2.14374 2.20454 Alpha virt. eigenvalues -- 2.22418 2.23127 2.27110 2.39885 2.40670 Alpha virt. eigenvalues -- 2.41772 2.44842 2.45104 2.46136 2.47681 Alpha virt. eigenvalues -- 2.48930 2.50541 2.52983 2.63717 2.66910 Alpha virt. eigenvalues -- 2.68480 2.70208 2.73466 2.74446 2.74796 Alpha virt. eigenvalues -- 2.76847 2.81817 2.97626 3.03967 3.04960 Alpha virt. eigenvalues -- 3.06827 3.21021 3.22178 3.22352 3.23880 Alpha virt. eigenvalues -- 3.25564 3.28288 3.31125 3.33364 3.79775 Alpha virt. eigenvalues -- 3.98782 4.31200 4.33471 4.34017 4.34747 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35127 -14.63752 -10.47075 -10.41272 -10.41090 1 1 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 2 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 3 2PX 0.00003 -0.00009 -0.00004 0.00013 -0.00004 4 2PY -0.00003 -0.00013 0.00017 0.00002 -0.00007 5 2PZ 0.00001 0.00022 0.00000 -0.00001 -0.00011 6 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 7 3PX 0.00032 -0.00001 0.00039 -0.00142 0.00044 8 3PY 0.00019 0.00008 -0.00155 -0.00020 0.00062 9 3PZ -0.00003 -0.00006 0.00015 0.00017 0.00121 10 4XX 0.00002 0.00004 -0.00016 -0.00003 -0.00014 11 4YY 0.00002 0.00007 -0.00004 -0.00013 -0.00014 12 4ZZ -0.00001 0.00019 -0.00013 -0.00011 0.00003 13 4XY -0.00004 0.00005 -0.00003 0.00006 -0.00001 14 4XZ 0.00003 -0.00008 0.00001 -0.00007 0.00001 15 4YZ 0.00001 -0.00011 -0.00008 -0.00002 0.00002 16 2 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 17 2S 0.00014 -0.00003 -0.00055 -0.00044 0.00057 18 3PX 0.00000 0.00001 -0.00004 0.00007 0.00001 19 3PY -0.00002 0.00001 0.00009 -0.00001 0.00001 20 3PZ 0.00002 -0.00005 -0.00003 -0.00002 0.00001 21 3 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 22 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 23 3PX -0.00002 0.00001 0.00001 0.00009 -0.00004 24 3PY 0.00001 0.00004 -0.00003 0.00002 -0.00002 25 3PZ 0.00000 -0.00004 0.00000 -0.00001 -0.00006 26 4 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 27 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 28 3PX 0.00005 0.00003 -0.00001 -0.00002 -0.00001 29 3PY 0.00003 0.00002 0.00007 0.00001 -0.00004 30 3PZ -0.00002 -0.00004 0.00001 0.00000 -0.00008 31 5 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00255 32 2S 0.00007 -0.00002 -0.00036 0.04991 -0.00028 33 2PX -0.00002 0.00028 -0.00006 0.00088 -0.00004 34 2PY -0.00003 0.00002 0.00012 0.00002 -0.00006 35 2PZ 0.00001 0.00000 0.00000 0.00001 -0.00011 36 3S -0.00044 -0.00008 0.00138 -0.01581 0.00157 37 3PX -0.00026 -0.00002 0.00049 -0.00132 0.00063 38 3PY 0.00026 0.00000 -0.00107 0.00006 0.00063 39 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00110 40 4XX -0.00002 0.00027 -0.00006 -0.00896 -0.00008 41 4YY 0.00002 0.00001 -0.00005 -0.00881 -0.00016 42 4ZZ 0.00001 0.00001 -0.00014 -0.00881 -0.00012 43 4XY 0.00002 0.00002 -0.00008 0.00000 0.00005 44 4XZ 0.00002 0.00000 0.00000 0.00000 0.00009 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 6 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 47 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 48 3PX 0.00000 -0.00005 -0.00004 0.00002 -0.00001 49 3PY -0.00001 -0.00001 0.00006 -0.00010 0.00002 50 3PZ 0.00000 -0.00001 -0.00002 -0.00015 0.00002 51 7 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 52 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 53 3PX 0.00001 -0.00005 -0.00005 0.00002 -0.00003 54 3PY -0.00001 -0.00001 0.00006 -0.00009 -0.00005 55 3PZ 0.00000 0.00001 0.00002 0.00016 -0.00005 56 8 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 57 2S -0.00011 -0.00004 0.00050 0.00238 -0.00040 58 3PX 0.00000 -0.00005 0.00001 0.00000 -0.00004 59 3PY 0.00001 0.00001 -0.00001 0.00018 -0.00003 60 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00008 61 9 C 1S 0.00001 0.00000 -0.00018 -0.00271 0.99298 62 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 63 2PX 0.00001 -0.00009 -0.00006 0.00013 -0.00029 64 2PY -0.00004 -0.00014 0.00017 0.00002 -0.00046 65 2PZ -0.00004 -0.00022 0.00001 0.00000 -0.00068 66 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 67 3PX 0.00000 -0.00001 0.00045 -0.00143 0.00037 68 3PY 0.00001 0.00008 -0.00150 -0.00025 0.00063 69 3PZ -0.00005 0.00007 -0.00021 -0.00014 0.00103 70 4XX 0.00003 0.00004 -0.00017 -0.00001 -0.00883 71 4YY 0.00005 0.00007 -0.00006 -0.00011 -0.00885 72 4ZZ 0.00003 0.00018 -0.00013 -0.00010 -0.00891 73 4XY -0.00001 0.00005 -0.00002 0.00005 -0.00002 74 4XZ -0.00001 0.00008 0.00000 0.00008 -0.00005 75 4YZ 0.00001 0.00011 0.00008 0.00003 -0.00007 76 10 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 77 2S 0.00006 -0.00004 -0.00045 -0.00049 0.00247 78 3PX 0.00000 0.00001 -0.00004 0.00008 -0.00008 79 3PY -0.00001 0.00001 0.00009 0.00000 -0.00013 80 3PZ -0.00001 0.00005 0.00002 0.00002 0.00011 81 11 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 82 2S -0.00011 -0.00001 -0.00039 0.00061 0.00253 83 3PX 0.00002 0.00003 -0.00001 -0.00002 0.00015 84 3PY 0.00001 0.00002 0.00008 0.00000 -0.00003 85 3PZ 0.00000 0.00004 0.00000 0.00001 -0.00006 86 12 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 87 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 88 3PX -0.00001 0.00001 0.00002 0.00009 -0.00009 89 3PY 0.00001 0.00004 -0.00003 0.00002 0.00014 90 3PZ 0.00000 0.00004 0.00001 0.00000 -0.00006 91 13 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 92 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 93 2PX 0.00036 -0.00006 0.00045 0.00007 0.00000 94 2PY 0.00000 0.00021 0.00084 0.00000 -0.00008 95 2PZ -0.00008 0.00000 0.00004 0.00000 -0.00013 96 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 97 3PX -0.00117 0.00013 0.00052 -0.00190 0.00058 98 3PY -0.00004 0.00006 -0.00195 0.00014 0.00092 99 3PZ 0.00054 -0.00003 0.00030 0.00003 0.00125 100 4XX 0.00012 0.00006 -0.00842 -0.00009 -0.00011 101 4YY 0.00002 0.00026 -0.00887 -0.00010 -0.00006 102 4ZZ 0.00003 -0.00001 -0.00858 -0.00013 -0.00015 103 4XY 0.00002 -0.00012 0.00009 -0.00008 0.00000 104 4XZ -0.00004 0.00000 0.00000 0.00001 -0.00002 105 4YZ -0.00001 0.00000 -0.00002 0.00000 0.00008 106 14 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 107 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 108 3PX -0.00002 0.00001 -0.00008 0.00010 -0.00006 109 3PY -0.00003 -0.00006 0.00003 0.00000 -0.00007 110 3PZ 0.00003 0.00000 0.00012 0.00002 -0.00006 111 15 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 112 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 113 3PX -0.00004 0.00001 -0.00005 0.00011 0.00000 114 3PY 0.00000 -0.00006 0.00006 0.00000 0.00000 115 3PZ -0.00005 0.00000 -0.00010 -0.00002 0.00004 116 16 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 3PX 0.00012 -0.00001 -0.00018 -0.00001 0.00004 119 3PY -0.00004 0.00000 0.00002 0.00002 -0.00003 120 3PZ 0.00012 0.00001 -0.00006 -0.00002 0.00000 121 17 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 122 2S 0.02595 0.00010 -0.00033 -0.00025 0.00009 123 2PX -0.00054 -0.00001 0.00015 0.00004 0.00000 124 2PY -0.00018 0.00000 0.00000 0.00004 -0.00003 125 2PZ 0.00096 0.00000 -0.00001 0.00000 -0.00001 126 3S 0.01196 -0.00039 0.00276 0.00146 -0.00080 127 3PX -0.00048 0.00018 -0.00035 -0.00057 0.00037 128 3PY 0.00006 -0.00009 0.00031 -0.00014 -0.00005 129 3PZ -0.00013 0.00000 -0.00023 -0.00005 -0.00010 130 4XX -0.00808 0.00001 -0.00083 -0.00008 0.00000 131 4YY -0.00803 0.00003 -0.00011 -0.00016 0.00003 132 4ZZ -0.00798 0.00007 -0.00020 -0.00017 0.00001 133 4XY -0.00001 0.00004 -0.00006 0.00001 0.00001 134 4XZ 0.00005 0.00000 0.00001 -0.00001 0.00004 135 4YZ -0.00002 0.00000 0.00004 0.00000 0.00005 136 18 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 137 2S 0.00002 0.03470 0.00007 0.00023 0.00027 138 2PX 0.00006 -0.00007 0.00003 -0.00001 0.00000 139 2PY 0.00000 0.00009 -0.00004 0.00000 0.00000 140 2PZ 0.00004 0.00001 0.00000 0.00000 0.00002 141 3S 0.00036 0.00355 0.00141 0.00064 0.00046 142 3PX -0.00032 0.00010 0.00037 -0.00054 0.00014 143 3PY -0.00011 -0.00001 -0.00119 -0.00010 0.00043 144 3PZ -0.00035 -0.00001 -0.00005 -0.00002 0.00043 145 4XX -0.00003 -0.00837 -0.00008 -0.00043 -0.00002 146 4YY -0.00002 -0.00836 -0.00029 0.00002 -0.00009 147 4ZZ 0.00002 -0.00836 -0.00009 0.00002 -0.00026 148 4XY 0.00004 0.00000 0.00010 -0.00004 -0.00007 149 4XZ -0.00002 0.00000 0.00000 0.00000 -0.00013 150 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -10.40419 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0.00152 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 136 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00013 -0.00001 -0.00013 0.00000 0.00000 142 3PX 0.00015 0.00000 0.00007 0.00000 0.00000 143 3PY 0.00009 -0.00001 -0.00001 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 18 N 1S 2.06085 137 2S -0.02675 0.40176 138 2PX 0.00000 0.00000 0.52759 139 2PY 0.00000 0.00000 0.00000 0.53640 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.52743 141 3S -0.04093 0.40355 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.15609 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.17513 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.15996 145 4XX -0.00068 -0.00472 0.00000 0.00000 0.00000 146 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 147 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3S 0.73070 142 3PX 0.00000 0.17435 143 3PY 0.00000 0.00000 0.22455 144 3PZ 0.00000 0.00000 0.00000 0.18877 145 4XX -0.00679 0.00000 0.00000 0.00000 0.00159 146 4YY -0.00603 0.00000 0.00000 0.00000 -0.00011 147 4ZZ -0.00675 0.00000 0.00000 0.00000 -0.00014 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4YY 0.00142 147 4ZZ -0.00009 0.00152 148 4XY 0.00000 0.00000 0.00094 149 4XZ 0.00000 0.00000 0.00000 0.00103 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00119 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69438 3 2PX 0.75556 4 2PY 0.71632 5 2PZ 0.62107 6 3S 0.60788 7 3PX 0.33844 8 3PY 0.29379 9 3PZ 0.18384 10 4XX -0.00702 11 4YY -0.00800 12 4ZZ -0.00568 13 4XY 0.00444 14 4XZ 0.00585 15 4YZ 0.00975 16 2 H 1S 0.52653 17 2S 0.28608 18 3PX 0.00280 19 3PY 0.00305 20 3PZ 0.00602 21 3 H 1S 0.52614 22 2S 0.28516 23 3PX 0.00270 24 3PY 0.00751 25 3PZ 0.00166 26 4 H 1S 0.52187 27 2S 0.26504 28 3PX 0.00836 29 3PY 0.00216 30 3PZ 0.00169 31 5 C 1S 1.99207 32 2S 0.69367 33 2PX 0.56713 34 2PY 0.76388 35 2PZ 0.76410 36 3S 0.60575 37 3PX 0.11345 38 3PY 0.35193 39 3PZ 0.34802 40 4XX -0.00094 41 4YY -0.00903 42 4ZZ -0.00864 43 4XY 0.00620 44 4XZ 0.00516 45 4YZ 0.00691 46 6 H 1S 0.52561 47 2S 0.28173 48 3PX 0.00224 49 3PY 0.00383 50 3PZ 0.00584 51 7 H 1S 0.52620 52 2S 0.28459 53 3PX 0.00230 54 3PY 0.00345 55 3PZ 0.00614 56 8 H 1S 0.52451 57 2S 0.27955 58 3PX 0.00263 59 3PY 0.00697 60 3PZ 0.00230 61 9 C 1S 1.99207 62 2S 0.69352 63 2PX 0.75072 64 2PY 0.71310 65 2PZ 0.63086 66 3S 0.60594 67 3PX 0.33146 68 3PY 0.30006 69 3PZ 0.19108 70 4XX -0.00697 71 4YY -0.00825 72 4ZZ -0.00567 73 4XY 0.00485 74 4XZ 0.00533 75 4YZ 0.01038 76 10 H 1S 0.52685 77 2S 0.29057 78 3PX 0.00267 79 3PY 0.00298 80 3PZ 0.00618 81 11 H 1S 0.52467 82 2S 0.28122 83 3PX 0.00815 84 3PY 0.00220 85 3PZ 0.00170 86 12 H 1S 0.52474 87 2S 0.27903 88 3PX 0.00288 89 3PY 0.00731 90 3PZ 0.00167 91 13 C 1S 1.99218 92 2S 0.70327 93 2PX 0.61972 94 2PY 0.59290 95 2PZ 0.79493 96 3S 0.48664 97 3PX 0.10439 98 3PY 0.15507 99 3PZ 0.33322 100 4XX 0.00714 101 4YY -0.00643 102 4ZZ -0.00740 103 4XY 0.02122 104 4XZ 0.01517 105 4YZ 0.00780 106 14 H 1S 0.53551 107 2S 0.29272 108 3PX 0.00245 109 3PY 0.00317 110 3PZ 0.00582 111 15 H 1S 0.53482 112 2S 0.27947 113 3PX 0.00179 114 3PY 0.00301 115 3PZ 0.00627 116 16 H 1S 0.48405 117 2S 0.12165 118 3PX 0.00921 119 3PY 0.01078 120 3PZ 0.01982 121 17 O 1S 1.99240 122 2S 0.89610 123 2PX 0.84896 124 2PY 1.11801 125 2PZ 0.96666 126 3S 0.97704 127 3PX 0.41767 128 3PY 0.71777 129 3PZ 0.55133 130 4XX 0.01054 131 4YY -0.01146 132 4ZZ -0.00700 133 4XY 0.00339 134 4XZ 0.00509 135 4YZ 0.00199 136 18 N 1S 1.99181 137 2S 0.78158 138 2PX 0.82070 139 2PY 0.82667 140 2PZ 0.82150 141 3S 0.89025 142 3PX 0.40316 143 3PY 0.42734 144 3PZ 0.41962 145 4XX -0.00251 146 4YY -0.00305 147 4ZZ -0.00287 148 4XY 0.00868 149 4XZ 0.00922 150 4YZ 0.01076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938232 0.389075 0.391112 0.389140 -0.043614 -0.003430 2 H 0.389075 0.506199 -0.023997 -0.021556 -0.002734 0.003268 3 H 0.391112 -0.023997 0.505126 -0.022307 -0.003285 -0.000323 4 H 0.389140 -0.021556 -0.022307 0.473983 0.003709 0.000018 5 C -0.043614 -0.002734 -0.003285 0.003709 4.920610 0.389734 6 H -0.003430 0.003268 -0.000323 0.000018 0.389734 0.501416 7 H 0.003944 0.000043 -0.000008 -0.000182 0.389130 -0.023636 8 H -0.002435 -0.000517 0.003094 0.000006 0.391298 -0.023150 9 C -0.046622 0.003876 -0.003262 -0.002990 -0.042089 0.004072 10 H 0.003937 -0.000202 0.000049 0.000014 -0.003157 0.000005 11 H -0.002806 0.000041 -0.000536 0.003206 0.004103 -0.000187 12 H -0.003370 0.000020 0.003410 -0.000311 -0.002650 0.000009 13 C -0.039820 -0.002210 0.003546 -0.005798 -0.035651 -0.002579 14 H 0.004344 -0.000023 -0.000158 0.000335 0.000287 -0.000730 15 H -0.004822 0.003722 -0.000042 -0.000236 -0.000479 0.004628 16 H 0.000023 0.000003 -0.000005 -0.000287 -0.000083 0.000004 17 O -0.004455 -0.000242 0.000073 0.010993 0.002114 0.000045 18 N 0.234263 -0.030286 -0.029309 -0.028619 0.232398 -0.029913 7 8 9 10 11 12 1 C 0.003944 -0.002435 -0.046622 0.003937 -0.002806 -0.003370 2 H 0.000043 -0.000517 0.003876 -0.000202 0.000041 0.000020 3 H -0.000008 0.003094 -0.003262 0.000049 -0.000536 0.003410 4 H -0.000182 0.000006 -0.002990 0.000014 0.003206 -0.000311 5 C 0.389130 0.391298 -0.042089 -0.003157 0.004103 -0.002650 6 H -0.023636 -0.023150 0.004072 0.000005 -0.000187 0.000009 7 H 0.506275 -0.023181 -0.003101 0.003270 0.000035 -0.000383 8 H -0.023181 0.496874 -0.003442 -0.000347 -0.000053 0.002946 9 C -0.003101 -0.003442 4.942752 0.387553 0.386591 0.392165 10 H 0.003270 -0.000347 0.387553 0.514719 -0.023880 -0.023189 11 H 0.000035 -0.000053 0.386591 -0.023880 0.498314 -0.021877 12 H -0.000383 0.002946 0.392165 -0.023189 -0.021877 0.493713 13 C -0.003344 0.002804 -0.033153 -0.002098 -0.003736 0.003676 14 H 0.003959 -0.000068 -0.005391 0.003606 0.000183 -0.000040 15 H -0.000403 -0.000247 0.004592 -0.000035 0.000229 -0.000145 16 H -0.000013 0.000003 0.001945 -0.000044 0.000197 -0.000017 17 O 0.000026 -0.000081 -0.000166 -0.000476 0.010665 0.000202 18 N -0.029754 -0.027533 0.225144 -0.030471 -0.032552 -0.028518 13 14 15 16 17 18 1 C -0.039820 0.004344 -0.004822 0.000023 -0.004455 0.234263 2 H -0.002210 -0.000023 0.003722 0.000003 -0.000242 -0.030286 3 H 0.003546 -0.000158 -0.000042 -0.000005 0.000073 -0.029309 4 H -0.005798 0.000335 -0.000236 -0.000287 0.010993 -0.028619 5 C -0.035651 0.000287 -0.000479 -0.000083 0.002114 0.232398 6 H -0.002579 -0.000730 0.004628 0.000004 0.000045 -0.029913 7 H -0.003344 0.003959 -0.000403 -0.000013 0.000026 -0.029754 8 H 0.002804 -0.000068 -0.000247 0.000003 -0.000081 -0.027533 9 C -0.033153 -0.005391 0.004592 0.001945 -0.000166 0.225144 10 H -0.002098 0.003606 -0.000035 -0.000044 -0.000476 -0.030471 11 H -0.003736 0.000183 0.000229 0.000197 0.010665 -0.032552 12 H 0.003676 -0.000040 -0.000145 -0.000017 0.000202 -0.028518 13 C 4.733945 0.386326 0.402627 -0.025444 0.274656 0.166071 14 H 0.386326 0.556277 -0.033489 -0.011224 -0.025094 -0.039437 15 H 0.402627 -0.033489 0.530739 0.005442 -0.037691 -0.049027 16 H -0.025444 -0.011224 0.005442 0.376917 0.297568 0.000510 17 O 0.274656 -0.025094 -0.037691 0.297568 8.022906 -0.062561 18 N 0.166071 -0.039437 -0.049027 0.000510 -0.062561 6.962449 Mulliken atomic charges: 1 1 C -0.202698 2 H 0.175520 3 H 0.176823 4 H 0.200881 5 C -0.199644 6 H 0.180749 7 H 0.177323 8 H 0.184029 9 C -0.208474 10 H 0.170747 11 H 0.182064 12 H 0.184359 13 C 0.180181 14 H 0.160336 15 H 0.174638 16 H 0.354504 17 O -0.488483 18 N -0.402856 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350526 5 C 0.342457 9 C 0.328696 13 C 0.515155 17 O -0.133978 18 N -0.402856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 618.0576 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6586 Y= 0.2622 Z= 1.4988 Tot= 3.0632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8337 YY= -29.5573 ZZ= -29.5351 XY= -1.0491 XZ= 3.1138 YZ= -2.3487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4750 YY= -0.2486 ZZ= -0.2264 XY= -1.0491 XZ= 3.1138 YZ= -2.3487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2375 YYY= 2.0554 ZZZ= -0.6100 XYY= 8.9067 XXY= -0.6979 XXZ= 5.3313 XZZ= 10.5052 YZZ= -0.1314 YYZ= 3.1276 XYZ= -4.7720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.0488 YYYY= -226.8089 ZZZZ= -177.1709 XXXY= 28.3478 XXXZ= 9.9038 YYYX= 28.3974 YYYZ= -3.9794 ZZZX= 1.2069 ZZZY= -1.1485 XXYY= -85.2213 XXZZ= -76.6321 YYZZ= -63.9433 XXYZ= -8.3411 YYXZ= 6.4461 ZZXY= 11.3338 N-N= 2.849110073170D+02 E-N=-1.231908581561D+03 KE= 2.866400993608D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351268 29.027827 2 O -14.637519 21.960078 3 O -10.470752 15.888916 4 O -10.412717 15.883936 5 O -10.410904 15.883880 6 O -10.404191 15.883931 7 O -1.243974 2.353563 8 O -1.175436 1.984942 9 O -0.924946 1.422268 10 O -0.919497 1.421148 11 O -0.903891 1.626877 12 O -0.803249 1.580006 13 O -0.734552 1.536336 14 O -0.708024 1.244532 15 O -0.697239 1.266225 16 O -0.669465 1.337394 17 O -0.635633 1.332833 18 O -0.603421 1.141947 19 O -0.594813 1.253046 20 O -0.583672 1.358503 21 O -0.577586 1.185474 22 O -0.574773 1.226591 23 O -0.572389 1.231392 24 O -0.529300 2.014501 25 O -0.487567 2.273904 26 V -0.124592 1.110164 27 V -0.097248 1.335001 28 V -0.067991 1.404237 29 V -0.064447 1.354549 30 V -0.061551 1.748477 31 V -0.050419 1.450987 32 V -0.028777 1.348247 33 V -0.024958 1.390784 34 V -0.018721 1.512389 35 V -0.012001 1.090981 36 V 0.000324 1.314079 37 V 0.006080 1.110379 38 V 0.010664 1.309611 39 V 0.023048 1.305862 40 V 0.037352 1.154402 41 V 0.046731 1.134071 42 V 0.074851 1.979289 43 V 0.290463 1.712503 44 V 0.296822 1.832853 45 V 0.300678 1.836766 46 V 0.313267 1.716566 47 V 0.332289 2.453510 48 V 0.372769 2.480824 49 V 0.421990 1.879778 50 V 0.430433 1.803467 51 V 0.464793 1.872491 52 V 0.538209 2.611328 53 V 0.548273 2.600846 54 V 0.562693 2.771306 55 V 0.584122 2.217092 56 V 0.596237 2.352022 57 V 0.623963 2.254702 58 V 0.644560 2.399634 59 V 0.664393 2.330443 60 V 0.667859 2.387068 61 V 0.683919 2.186203 62 V 0.694510 2.309114 63 V 0.708269 2.312934 64 V 0.722067 2.207745 65 V 0.731575 2.517992 66 V 0.740187 2.494033 67 V 0.742221 2.438979 68 V 0.756564 2.544597 69 V 0.775154 2.530863 70 V 0.780959 2.531198 71 V 0.833694 2.829599 72 V 0.899240 3.144196 73 V 0.991197 2.653893 74 V 1.038101 2.401742 75 V 1.060911 2.420312 76 V 1.191945 2.554677 77 V 1.260588 2.473486 78 V 1.268835 2.490758 79 V 1.278217 2.569968 80 V 1.306054 2.569866 81 V 1.314968 2.586155 82 V 1.429512 2.722790 83 V 1.431671 2.728194 84 V 1.552109 3.181676 85 V 1.602291 3.020902 86 V 1.608300 3.091574 87 V 1.629637 3.179165 88 V 1.637245 3.128916 89 V 1.649858 3.209361 90 V 1.656367 2.977959 91 V 1.689968 3.238302 92 V 1.699224 3.458044 93 V 1.723332 3.259653 94 V 1.823998 2.908132 95 V 1.825172 3.009610 96 V 1.836853 2.910119 97 V 1.857607 3.312809 98 V 1.863220 3.239237 99 V 1.878648 3.248024 100 V 1.892802 3.426429 101 V 1.908245 3.286348 102 V 1.912771 3.223330 103 V 1.917060 3.300574 104 V 1.931367 3.176709 105 V 1.935053 3.318411 106 V 2.053093 3.506436 107 V 2.110973 3.441053 108 V 2.119172 3.458978 109 V 2.143736 3.478333 110 V 2.204536 3.392970 111 V 2.224177 3.406758 112 V 2.231270 3.435035 113 V 2.271096 3.528479 114 V 2.398852 3.661127 115 V 2.406696 3.751371 116 V 2.417724 3.647632 117 V 2.448425 3.594455 118 V 2.451036 3.622516 119 V 2.461360 3.714134 120 V 2.476805 3.641073 121 V 2.489295 3.755143 122 V 2.505410 3.878041 123 V 2.529827 3.877745 124 V 2.637166 4.285496 125 V 2.669104 3.798267 126 V 2.684800 3.958497 127 V 2.702083 3.959849 128 V 2.734659 4.104438 129 V 2.744464 4.158765 130 V 2.747956 4.176682 131 V 2.768468 4.278349 132 V 2.818165 4.288472 133 V 2.976258 4.922230 134 V 3.039672 4.970716 135 V 3.049600 4.958478 136 V 3.068268 5.015950 137 V 3.210209 5.058804 138 V 3.221782 5.107136 139 V 3.223523 5.200564 140 V 3.238801 5.190164 141 V 3.255642 5.143385 142 V 3.282877 5.631182 143 V 3.311247 5.195576 144 V 3.333638 5.351399 145 V 3.797751 9.891639 146 V 3.987816 10.414819 147 V 4.312004 10.166256 148 V 4.334713 10.116134 149 V 4.340173 10.137089 150 V 4.347472 10.183919 Total kinetic energy from orbitals= 2.866400993608D+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 (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28102 2 C 1 S Val( 2S) 1.11561 -0.46694 3 C 1 S Ryd( 3S) 0.00133 1.11963 4 C 1 S Ryd( 4S) 0.00002 4.14327 5 C 1 px Val( 2p) 1.24999 -0.28892 6 C 1 px Ryd( 3p) 0.00320 0.51694 7 C 1 py Val( 2p) 1.17316 -0.28361 8 C 1 py Ryd( 3p) 0.00349 0.51448 9 C 1 pz Val( 2p) 0.93812 -0.26555 10 C 1 pz Ryd( 3p) 0.00327 0.44717 11 C 1 dxy Ryd( 3d) 0.00050 2.02939 12 C 1 dxz Ryd( 3d) 0.00056 1.98861 13 C 1 dyz Ryd( 3d) 0.00095 2.08915 14 C 1 dx2y2 Ryd( 3d) 0.00084 2.30974 15 C 1 dz2 Ryd( 3d) 0.00087 2.15726 16 H 2 S Val( 1S) 0.73336 -0.08690 17 H 2 S Ryd( 2S) 0.00050 0.48628 18 H 2 px Ryd( 2p) 0.00008 2.24833 19 H 2 py Ryd( 2p) 0.00010 2.30554 20 H 2 pz Ryd( 2p) 0.00032 2.57575 21 H 3 S Val( 1S) 0.73256 -0.08636 22 H 3 S Ryd( 2S) 0.00050 0.48139 23 H 3 px Ryd( 2p) 0.00008 2.24126 24 H 3 py Ryd( 2p) 0.00037 2.76504 25 H 3 pz Ryd( 2p) 0.00005 2.12041 26 H 4 S Val( 1S) 0.71596 -0.06903 27 H 4 S Ryd( 2S) 0.00103 0.50170 28 H 4 px Ryd( 2p) 0.00039 2.85771 29 H 4 py Ryd( 2p) 0.00007 2.17067 30 H 4 pz Ryd( 2p) 0.00006 2.13576 31 C 5 S Cor( 1S) 1.99946 -10.28949 32 C 5 S Val( 2S) 1.11157 -0.47376 33 C 5 S Ryd( 3S) 0.00117 1.11110 34 C 5 S Ryd( 4S) 0.00002 4.13714 35 C 5 px Val( 2p) 0.79278 -0.26138 36 C 5 px Ryd( 3p) 0.00314 0.39932 37 C 5 py Val( 2p) 1.28837 -0.30127 38 C 5 py Ryd( 3p) 0.00307 0.52647 39 C 5 pz Val( 2p) 1.28584 -0.30031 40 C 5 pz Ryd( 3p) 0.00300 0.52551 41 C 5 dxy Ryd( 3d) 0.00046 2.03446 42 C 5 dxz Ryd( 3d) 0.00038 1.99232 43 C 5 dyz Ryd( 3d) 0.00075 2.20842 44 C 5 dx2y2 Ryd( 3d) 0.00124 2.13060 45 C 5 dz2 Ryd( 3d) 0.00091 2.17466 46 H 6 S Val( 1S) 0.73009 -0.09191 47 H 6 S Ryd( 2S) 0.00058 0.47983 48 H 6 px Ryd( 2p) 0.00011 2.16385 49 H 6 py Ryd( 2p) 0.00014 2.35489 50 H 6 pz Ryd( 2p) 0.00025 2.59031 51 H 7 S Val( 1S) 0.73255 -0.09411 52 H 7 S Ryd( 2S) 0.00058 0.47728 53 H 7 px Ryd( 2p) 0.00012 2.16855 54 H 7 py Ryd( 2p) 0.00012 2.30994 55 H 7 pz Ryd( 2p) 0.00027 2.62889 56 H 8 S Val( 1S) 0.72507 -0.08815 57 H 8 S Ryd( 2S) 0.00055 0.47387 58 H 8 px Ryd( 2p) 0.00013 2.21328 59 H 8 py Ryd( 2p) 0.00031 2.73082 60 H 8 pz Ryd( 2p) 0.00006 2.17470 61 C 9 S Cor( 1S) 1.99946 -10.28740 62 C 9 S Val( 2S) 1.11196 -0.47218 63 C 9 S Ryd( 3S) 0.00128 1.10863 64 C 9 S Ryd( 4S) 0.00002 4.13909 65 C 9 px Val( 2p) 1.24391 -0.29541 66 C 9 px Ryd( 3p) 0.00312 0.51130 67 C 9 py Val( 2p) 1.16610 -0.29054 68 C 9 py Ryd( 3p) 0.00389 0.49275 69 C 9 pz Val( 2p) 0.95718 -0.27307 70 C 9 pz Ryd( 3p) 0.00314 0.44415 71 C 9 dxy Ryd( 3d) 0.00052 2.04356 72 C 9 dxz Ryd( 3d) 0.00051 1.96504 73 C 9 dyz Ryd( 3d) 0.00102 2.09778 74 C 9 dx2y2 Ryd( 3d) 0.00083 2.27353 75 C 9 dz2 Ryd( 3d) 0.00086 2.16355 76 H 10 S Val( 1S) 0.73689 -0.09737 77 H 10 S Ryd( 2S) 0.00053 0.47593 78 H 10 px Ryd( 2p) 0.00008 2.22102 79 H 10 py Ryd( 2p) 0.00010 2.28926 80 H 10 pz Ryd( 2p) 0.00033 2.58852 81 H 11 S Val( 1S) 0.72710 -0.08699 82 H 11 S Ryd( 2S) 0.00139 0.48953 83 H 11 px Ryd( 2p) 0.00039 2.84337 84 H 11 py Ryd( 2p) 0.00007 2.15677 85 H 11 pz Ryd( 2p) 0.00006 2.12263 86 H 12 S Val( 1S) 0.72690 -0.08822 87 H 12 S Ryd( 2S) 0.00050 0.47617 88 H 12 px Ryd( 2p) 0.00009 2.25851 89 H 12 py Ryd( 2p) 0.00035 2.73487 90 H 12 pz Ryd( 2p) 0.00005 2.12327 91 C 13 S Cor( 1S) 1.99939 -10.36054 92 C 13 S Val( 2S) 1.01815 -0.45917 93 C 13 S Ryd( 3S) 0.00457 1.04933 94 C 13 S Ryd( 4S) 0.00008 4.14404 95 C 13 px Val( 2p) 0.75905 -0.26633 96 C 13 px Ryd( 3p) 0.00634 0.48741 97 C 13 py Val( 2p) 0.83570 -0.27458 98 C 13 py Ryd( 3p) 0.00275 0.43375 99 C 13 pz Val( 2p) 1.27232 -0.30919 100 C 13 pz Ryd( 3p) 0.00509 0.62771 101 C 13 dxy Ryd( 3d) 0.00242 1.95984 102 C 13 dxz Ryd( 3d) 0.00176 2.10796 103 C 13 dyz Ryd( 3d) 0.00070 2.09974 104 C 13 dx2y2 Ryd( 3d) 0.00196 2.05994 105 C 13 dz2 Ryd( 3d) 0.00127 2.11251 106 H 14 S Val( 1S) 0.76098 -0.11533 107 H 14 S Ryd( 2S) 0.00098 0.45766 108 H 14 px Ryd( 2p) 0.00008 2.32025 109 H 14 py Ryd( 2p) 0.00020 2.26805 110 H 14 pz Ryd( 2p) 0.00029 2.58795 111 H 15 S Val( 1S) 0.74927 -0.09733 112 H 15 S Ryd( 2S) 0.00120 0.46598 113 H 15 px Ryd( 2p) 0.00005 2.30674 114 H 15 py Ryd( 2p) 0.00017 2.27653 115 H 15 pz Ryd( 2p) 0.00035 2.63564 116 H 16 S Val( 1S) 0.47539 -0.01572 117 H 16 S Ryd( 2S) 0.00097 0.45388 118 H 16 px Ryd( 2p) 0.00072 2.31020 119 H 16 py Ryd( 2p) 0.00098 2.15021 120 H 16 pz Ryd( 2p) 0.00108 2.77898 121 O 17 S Cor( 1S) 1.99981 -19.16051 122 O 17 S Val( 2S) 1.66986 -1.07330 123 O 17 S Ryd( 3S) 0.00102 1.32589 124 O 17 S Ryd( 4S) 0.00002 3.52332 125 O 17 px Val( 2p) 1.46497 -0.48268 126 O 17 px Ryd( 3p) 0.00183 0.92668 127 O 17 py Val( 2p) 1.88860 -0.48642 128 O 17 py Ryd( 3p) 0.00152 0.85290 129 O 17 pz Val( 2p) 1.68999 -0.48592 130 O 17 pz Ryd( 3p) 0.00190 1.02426 131 O 17 dxy Ryd( 3d) 0.00101 1.84781 132 O 17 dxz Ryd( 3d) 0.00155 2.13288 133 O 17 dyz Ryd( 3d) 0.00130 1.83277 134 O 17 dx2y2 Ryd( 3d) 0.00077 2.28630 135 O 17 dz2 Ryd( 3d) 0.00150 2.32880 136 N 18 S Cor( 1S) 1.99949 -14.46974 137 N 18 S Val( 2S) 1.27211 -0.81618 138 N 18 S Ryd( 3S) 0.00100 1.51664 139 N 18 S Ryd( 4S) 0.00003 3.90289 140 N 18 px Val( 2p) 1.33926 -0.48961 141 N 18 px Ryd( 3p) 0.00082 0.80735 142 N 18 py Val( 2p) 1.36066 -0.49207 143 N 18 py Ryd( 3p) 0.00049 0.78240 144 N 18 pz Val( 2p) 1.34289 -0.48930 145 N 18 pz Ryd( 3p) 0.00038 0.80226 146 N 18 dxy Ryd( 3d) 0.00072 1.87090 147 N 18 dxz Ryd( 3d) 0.00078 1.85692 148 N 18 dyz Ryd( 3d) 0.00095 2.02072 149 N 18 dx2y2 Ryd( 3d) 0.00100 2.08003 150 N 18 dz2 Ryd( 3d) 0.00096 2.04557 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49136 1.99946 4.47689 0.01502 6.49136 H 2 0.26563 0.00000 0.73336 0.00101 0.73437 H 3 0.26643 0.00000 0.73256 0.00100 0.73357 H 4 0.28248 0.00000 0.71596 0.00156 0.71752 C 5 -0.49216 1.99946 4.47856 0.01414 6.49216 H 6 0.26882 0.00000 0.73009 0.00108 0.73118 H 7 0.26637 0.00000 0.73255 0.00109 0.73363 H 8 0.27388 0.00000 0.72507 0.00105 0.72612 C 9 -0.49379 1.99946 4.47915 0.01518 6.49379 H 10 0.26207 0.00000 0.73689 0.00104 0.73793 H 11 0.27099 0.00000 0.72710 0.00191 0.72901 H 12 0.27210 0.00000 0.72690 0.00099 0.72790 C 13 0.08845 1.99939 3.88522 0.02694 5.91155 H 14 0.23746 0.00000 0.76098 0.00156 0.76254 H 15 0.24896 0.00000 0.74927 0.00177 0.75104 H 16 0.52086 0.00000 0.47539 0.00375 0.47914 O 17 -0.72565 1.99981 6.71341 0.01243 8.72565 N 18 -0.32155 1.99949 5.31492 0.00714 7.32155 ======================================================================= * Total * 1.00000 11.99708 37.89429 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89429 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 10 1S( 0.74) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 14 1S( 0.76) H 15 1S( 0.75) H 16 1S( 0.48) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) N 18 [core]2S( 1.27)2p( 4.04) 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 49.69159 0.30841 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69452 ( 99.196% of 38) ================== ============================ Total Lewis 49.69159 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24568 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30841 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99083) BD ( 1) C 1 - H 2 ( 63.29%) 0.7956* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.3205 0.0141 -0.4193 0.0203 -0.6768 -0.0113 0.0090 0.0123 0.0160 -0.0025 0.0062 ( 36.71%) 0.6058* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0061 0.0081 0.0206 2. (1.99047) BD ( 1) C 1 - H 3 ( 63.32%) 0.7958* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.2924 0.0136 0.8048 -0.0011 0.0296 -0.0224 -0.0141 -0.0016 0.0046 -0.0134 -0.0110 ( 36.68%) 0.6056* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0058 -0.0220 0.0031 3. (1.99057) BD ( 1) C 1 - H 4 ( 64.22%) 0.8014* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.8540 -0.0076 -0.0217 0.0112 0.0019 -0.0211 -0.0030 0.0036 0.0001 0.0188 -0.0111 ( 35.78%) 0.5982* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0230 0.0001 0.0029 4. (1.98442) BD ( 1) C 1 - N 18 ( 33.59%) 0.5796* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.2849 -0.0131 -0.4173 -0.0162 0.7330 0.0316 0.0105 -0.0187 -0.0270 -0.0042 0.0209 ( 66.41%) 0.8149* N 18 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.2722 -0.0003 0.4039 0.0009 -0.7130 -0.0004 0.0044 -0.0073 -0.0122 -0.0021 0.0090 5. (1.99060) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0037 -0.0004 -0.2334 -0.0229 -0.4538 0.0072 -0.6894 0.0115 0.0037 0.0060 0.0174 -0.0055 0.0119 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0105 0.0111 0.0172 6. (1.99083) BD ( 1) C 5 - H 7 ( 63.35%) 0.7959* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0035 -0.0004 -0.2426 -0.0231 -0.3934 0.0059 0.7228 -0.0121 0.0034 -0.0066 -0.0158 -0.0041 0.0143 ( 36.65%) 0.6054* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0108 0.0096 -0.0179 7. (1.99029) BD ( 1) C 5 - H 8 ( 63.70%) 0.7981* C 5 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.3122 -0.0195 0.7972 -0.0166 -0.0360 0.0004 -0.0104 0.0004 -0.0015 -0.0166 -0.0108 ( 36.30%) 0.6025* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0120 -0.0196 0.0010 8. (1.98453) BD ( 1) C 5 - N 18 ( 34.07%) 0.5837* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 -0.8856 -0.0370 -0.0533 -0.0047 -0.0036 0.0002 -0.0040 -0.0004 0.0000 -0.0344 0.0205 ( 65.93%) 0.8120* N 18 s( 25.63%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 -0.5063 0.0026 0.0000 0.8604 0.0020 0.0546 -0.0018 0.0016 0.0001 -0.0016 0.0002 -0.0001 -0.0157 0.0093 9. (1.99112) BD ( 1) C 9 - H 10 ( 63.13%) 0.7946* C 9 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.2770 0.0118 -0.4236 0.0219 0.6936 0.0105 0.0077 -0.0110 -0.0168 -0.0035 0.0076 ( 36.87%) 0.6072* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0077 -0.0208 10. (1.99097) BD ( 1) C 9 - H 11 ( 63.67%) 0.7980* C 9 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.8554 -0.0070 0.0265 0.0134 -0.0228 0.0200 -0.0008 -0.0043 -0.0003 0.0191 -0.0111 ( 36.33%) 0.6027* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0226 -0.0029 -0.0017 11. (1.99045) BD ( 1) C 9 - H 12 ( 63.61%) 0.7976* C 9 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 0.0029 -0.0004 -0.3358 0.0144 0.7875 -0.0018 -0.0329 0.0216 -0.0152 0.0017 -0.0043 -0.0117 -0.0110 ( 36.39%) 0.6032* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0068 -0.0216 -0.0027 12. (1.98524) BD ( 1) C 9 - N 18 ( 34.06%) 0.5836* C 9 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0238 0.0025 -0.2784 -0.0124 -0.4447 -0.0182 -0.7166 -0.0308 0.0108 0.0176 0.0282 -0.0055 0.0190 ( 65.94%) 0.8120* N 18 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5048 -0.0036 0.0001 0.2685 0.0003 0.4263 0.0013 0.7007 0.0016 0.0045 0.0072 0.0129 -0.0025 0.0087 13. (1.99024) BD ( 1) C 13 - H 14 ( 62.33%) 0.7895* C 13 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 0.5311 0.0173 -0.0002 -0.2935 0.0084 -0.3815 -0.0170 0.6959 -0.0243 0.0072 -0.0136 -0.0135 -0.0002 0.0150 ( 37.67%) 0.6137* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0089 0.0131 -0.0174 14. (1.98442) BD ( 1) C 13 - H 15 ( 62.92%) 0.7932* C 13 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.2678 0.0216 -0.3657 -0.0191 -0.7166 0.0231 0.0072 0.0127 0.0122 -0.0008 0.0163 ( 37.08%) 0.6089* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0061 0.0127 0.0187 15. (1.99697) BD ( 1) C 13 - O 17 ( 33.90%) 0.5822* C 13 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 -0.0001 0.8696 0.0513 0.0326 -0.0124 0.0155 -0.0108 0.0056 0.0030 -0.0006 0.0429 -0.0235 ( 66.10%) 0.8130* O 17 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.8208 -0.0069 -0.0284 -0.0010 0.0439 -0.0055 0.0012 -0.0143 -0.0030 0.0228 -0.0076 16. (1.98194) BD ( 1) C 13 - N 18 ( 32.72%) 0.5720* C 13 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 0.2812 0.0123 -0.8461 -0.0184 -0.0033 -0.0027 0.0243 0.0007 -0.0003 0.0285 0.0193 ( 67.28%) 0.8202* N 18 s( 23.47%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 -0.3362 0.0008 0.8073 -0.0043 -0.0135 0.0007 0.0107 -0.0004 0.0007 0.0111 0.0087 17. (1.98888) BD ( 1) H 16 - O 17 ( 23.73%) 0.4871* H 16 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0233 0.0115 -0.0402 ( 76.27%) 0.8733* O 17 s( 22.10%)p 3.52( 77.82%)d 0.00( 0.07%) -0.0002 0.4699 -0.0156 0.0014 0.3725 0.0331 -0.1705 -0.0017 0.7805 0.0075 0.0014 -0.0006 -0.0085 0.0003 0.0258 18. (1.99946) CR ( 1) C 1 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 19. (1.99946) CR ( 1) C 5 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 20. (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 21. (1.99939) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 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 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99949) CR ( 1) N 18 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 24. (1.97912) LP ( 1) O 17 s( 45.48%)p 1.20( 54.45%)d 0.00( 0.07%) 0.0000 0.6743 0.0111 0.0009 0.4314 0.0020 0.0889 -0.0029 -0.5919 0.0094 -0.0040 0.0238 0.0020 -0.0025 -0.0123 25. (1.90263) LP ( 2) O 17 s( 0.14%)p99.99( 99.74%)d 0.83( 0.12%) 0.0001 0.0371 0.0072 -0.0006 0.0020 0.0012 0.9802 -0.0135 0.1909 -0.0021 -0.0219 -0.0037 0.0245 0.0048 0.0079 26. (0.00336) RY*( 1) C 1 s( 0.32%)p99.99( 92.26%)d23.30( 7.43%) 0.0000 -0.0023 0.0563 -0.0037 -0.0110 -0.4259 0.0144 0.8425 0.0109 0.1760 0.0299 -0.0822 0.1389 0.1823 0.1185 27. (0.00310) RY*( 2) C 1 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0116 0.0010 -0.0184 -0.7744 -0.0063 -0.2911 -0.0098 -0.4730 0.0964 -0.1473 -0.0479 0.0890 -0.2238 28. (0.00162) RY*( 3) C 1 s( 52.46%)p 0.87( 45.63%)d 0.04( 1.90%) 0.0000 -0.0073 0.7243 -0.0001 -0.0123 0.2699 -0.0238 0.2338 0.0380 -0.5716 0.0003 -0.0282 -0.1163 -0.0637 0.0257 29. (0.00031) RY*( 4) C 1 s( 42.36%)p 1.17( 49.75%)d 0.19( 7.89%) 0.0000 0.0148 0.6263 0.1764 0.0076 -0.2251 0.0178 -0.3096 -0.0269 0.5915 0.1240 -0.1446 -0.1222 0.0492 0.1588 30. (0.00002) RY*( 5) C 1 s( 0.92%)p 2.03( 1.87%)d99.99( 97.21%) 31. (0.00002) RY*( 6) C 1 s( 2.85%)p 1.18( 3.36%)d32.94( 93.80%) 32. (0.00002) RY*( 7) C 1 s( 5.26%)p 0.53( 2.76%)d17.48( 91.98%) 33. (0.00001) RY*( 8) C 1 s( 0.95%)p 4.71( 4.48%)d99.56( 94.57%) 34. (0.00002) RY*( 9) C 1 s( 2.43%)p 2.82( 6.86%)d37.29( 90.71%) 35. (0.00000) RY*(10) C 1 s( 92.40%)p 0.03( 2.52%)d 0.05( 5.08%) 36. (0.00051) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0033 -0.0059 -0.0381 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00050) RY*( 1) H 3 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0144 0.0323 -0.0065 41. (0.00005) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.18%)p99.99( 99.82%) 44. (0.00105) RY*( 1) H 4 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0167 0.0930 -0.0530 45. (0.00006) RY*( 2) H 4 s( 0.82%)p99.99( 99.18%) 46. (0.00006) RY*( 3) H 4 s( 0.32%)p99.99( 99.68%) 47. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 48. (0.00303) RY*( 1) C 5 s( 0.03%)p99.99( 89.74%)d99.99( 10.23%) 0.0000 -0.0001 0.0186 0.0006 0.0011 -0.0041 -0.0023 -0.0877 -0.0209 -0.9430 -0.0291 -0.3001 -0.1063 0.0058 -0.0044 49. (0.00297) RY*( 2) C 5 s( 0.59%)p99.99( 89.69%)d16.46( 9.72%) 0.0000 0.0009 0.0768 0.0020 0.0067 0.0137 -0.0224 -0.9425 0.0021 0.0884 -0.3005 0.0309 0.0051 0.0042 -0.0769 50. (0.00116) RY*( 3) C 5 s( 60.32%)p 0.62( 37.66%)d 0.03( 2.02%) 0.0000 -0.0063 0.7766 0.0071 0.0422 -0.6102 0.0059 0.0477 0.0003 0.0100 0.0457 0.0096 0.0007 0.1124 -0.0736 51. (0.00027) RY*( 4) C 5 s( 36.58%)p 1.64( 60.10%)d 0.09( 3.32%) 0.0000 0.0154 0.5712 0.1983 -0.0341 0.7712 -0.0031 0.0716 0.0001 0.0012 -0.0156 0.0069 -0.0013 0.1561 -0.0923 52. (0.00003) RY*( 5) C 5 s( 0.88%)p10.33( 9.11%)d99.99( 90.01%) 53. (0.00001) RY*( 6) C 5 s( 0.03%)p99.99( 9.25%)d99.99( 90.72%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.03%) 55. (0.00002) RY*( 8) C 5 s( 3.76%)p 0.28( 1.07%)d25.32( 95.17%) 56. (0.00001) RY*( 9) C 5 s( 2.22%)p 0.07( 0.16%)d44.01( 97.63%) 57. (0.00000) RY*(10) C 5 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 58. (0.00058) RY*( 1) H 6 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0431 0.0119 -0.0314 59. (0.00006) RY*( 2) H 6 s( 0.13%)p99.99( 99.87%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.22%)p99.99( 99.78%) 62. (0.00058) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9990 -0.0336 0.0062 0.0305 63. (0.00006) RY*( 2) H 7 s( 0.05%)p99.99( 99.95%) 64. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 65. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00055) RY*( 1) H 8 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0089 0.0510 -0.0045 67. (0.00005) RY*( 2) H 8 s( 0.06%)p99.99( 99.94%) 68. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 70. (0.00364) RY*( 1) C 9 s( 0.33%)p99.99( 92.96%)d20.44( 6.71%) 0.0000 -0.0032 0.0571 -0.0033 -0.0141 -0.4173 0.0134 0.8515 -0.0151 -0.1725 0.0273 0.0773 -0.1273 0.1800 0.1085 71. (0.00306) RY*( 2) C 9 s( 0.01%)p99.99( 90.11%)d99.99( 9.88%) 0.0000 0.0003 0.0116 -0.0018 0.0164 0.7744 0.0057 0.2836 -0.0103 -0.4697 -0.1103 -0.1470 -0.0379 -0.0891 0.2358 72. (0.00152) RY*( 3) C 9 s( 50.74%)p 0.93( 47.42%)d 0.04( 1.84%) 0.0000 -0.0069 0.7122 0.0045 -0.0126 0.2653 -0.0265 0.2337 -0.0376 0.5890 -0.0103 0.0184 0.1126 -0.0709 -0.0167 73. (0.00035) RY*( 4) C 9 s( 43.51%)p 1.08( 46.96%)d 0.22( 9.53%) 0.0000 0.0139 0.6446 0.1392 0.0072 -0.2262 0.0179 -0.3045 0.0253 -0.5698 0.1355 0.1770 0.1246 0.0638 0.1614 74. (0.00005) RY*( 5) C 9 s( 3.31%)p 2.50( 8.27%)d26.70( 88.41%) 75. (0.00002) RY*( 6) C 9 s( 15.09%)p 0.09( 1.37%)d 5.54( 83.54%) 76. (0.00001) RY*( 7) C 9 s( 0.26%)p16.10( 4.16%)d99.99( 95.59%) 77. (0.00002) RY*( 8) C 9 s( 0.24%)p19.97( 4.89%)d99.99( 94.86%) 78. (0.00001) RY*( 9) C 9 s( 0.30%)p 7.66( 2.27%)d99.99( 97.44%) 79. (0.00000) RY*(10) C 9 s( 86.18%)p 0.02( 1.94%)d 0.14( 11.88%) 80. (0.00053) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0113 -0.0121 0.0346 81. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 84. (0.00141) RY*( 1) H 11 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0003 0.0751 0.0566 85. (0.00006) RY*( 2) H 11 s( 0.47%)p99.99( 99.53%) 86. (0.00005) RY*( 3) H 11 s( 0.30%)p99.99( 99.70%) 87. (0.00000) RY*( 4) H 11 s( 0.16%)p99.99( 99.84%) 88. (0.00050) RY*( 1) H 12 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0158 0.0406 0.0018 89. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 12 s( 0.01%)p 1.00( 99.99%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00540) RY*( 1) C 13 s( 2.26%)p32.99( 74.71%)d10.16( 23.02%) 0.0000 -0.0277 0.1326 0.0657 -0.0282 0.6533 0.0395 -0.2754 -0.0096 -0.4921 0.4585 0.1043 -0.0653 0.0006 0.0692 93. (0.00514) RY*( 2) C 13 s( 31.44%)p 1.61( 50.70%)d 0.57( 17.86%) 0.0000 0.0113 0.5604 -0.0154 0.0348 -0.2369 0.0340 -0.4718 0.0165 0.4750 0.3965 0.0601 0.1088 0.0433 0.0636 94. (0.00279) RY*( 3) C 13 s( 5.76%)p14.39( 82.91%)d 1.97( 11.33%) 0.0000 0.0172 0.2363 -0.0384 0.0214 -0.5968 0.0021 -0.1745 -0.0358 -0.6639 -0.0189 -0.1657 -0.2506 0.1421 -0.0500 95. (0.00163) RY*( 4) C 13 s( 12.87%)p 1.29( 16.56%)d 5.48( 70.57%) 0.0000 0.0062 0.3544 -0.0548 0.0176 0.1875 0.0014 0.3563 -0.0133 0.0548 0.1073 -0.8271 0.0028 -0.0907 -0.0431 96. (0.00103) RY*( 5) C 13 s( 39.38%)p 0.12( 4.83%)d 1.42( 55.79%) 0.0000 0.0065 0.6225 0.0787 0.0432 0.1808 -0.0076 0.0908 0.0016 -0.0739 -0.5483 0.3106 -0.0961 -0.3877 -0.0350 97. (0.00064) RY*( 6) C 13 s( 0.91%)p46.92( 42.67%)d62.05( 56.43%) 0.0000 0.0228 0.0680 -0.0628 0.0323 -0.2383 -0.0059 0.6055 -0.0006 -0.0467 0.5101 0.3231 -0.1393 -0.3137 0.2860 98. (0.00011) RY*( 7) C 13 s( 35.46%)p 0.37( 13.24%)d 1.45( 51.30%) 0.0000 0.0053 0.2260 0.5509 -0.0179 -0.0199 0.0022 0.3534 0.0050 -0.0820 0.0572 0.1635 0.3817 0.5373 -0.2205 99. (0.00001) RY*( 8) C 13 s( 27.66%)p 0.34( 9.33%)d 2.28( 63.00%) 100. (0.00001) RY*( 9) C 13 s( 42.44%)p 0.13( 5.33%)d 1.23( 52.24%) 101. (0.00001) RY*(10) C 13 s( 1.69%)p 0.24( 0.40%)d58.01( 97.91%) 102. (0.00100) RY*( 1) H 14 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0417 -0.0890 0.0875 103. (0.00008) RY*( 2) H 14 s( 0.18%)p99.99( 99.82%) 104. (0.00004) RY*( 3) H 14 s( 1.12%)p88.17( 98.88%) 105. (0.00001) RY*( 4) H 14 s( 0.49%)p99.99( 99.51%) 106. (0.00124) RY*( 1) H 15 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0367 -0.0318 -0.1461 107. (0.00006) RY*( 2) H 15 s( 0.22%)p99.99( 99.78%) 108. (0.00002) RY*( 3) H 15 s( 0.12%)p99.99( 99.88%) 109. (0.00002) RY*( 4) H 15 s( 2.09%)p46.85( 97.91%) 110. (0.00122) RY*( 1) H 16 s( 54.70%)p 0.83( 45.30%) 0.0078 0.7395 -0.1033 0.5625 0.3549 111. (0.00081) RY*( 2) H 16 s( 21.66%)p 3.62( 78.34%) 0.0094 0.4653 -0.3582 -0.7897 0.1775 112. (0.00064) RY*( 3) H 16 s( 20.18%)p 3.96( 79.82%) 0.0038 0.4492 0.7612 -0.1778 -0.4327 113. (0.00001) RY*( 4) H 16 s( 3.69%)p26.08( 96.31%) 114. (0.00185) RY*( 1) O 17 s( 3.01%)p29.71( 89.32%)d 2.55( 7.67%) 0.0000 -0.0007 0.1705 -0.0313 -0.0020 -0.1550 0.0035 0.2268 0.0050 0.9043 -0.0316 -0.2606 -0.0611 -0.0278 -0.0573 115. (0.00125) RY*( 2) O 17 s( 8.35%)p10.45( 87.24%)d 0.53( 4.41%) 0.0000 -0.0045 0.2887 -0.0099 -0.0025 0.0808 -0.0110 -0.9136 -0.0002 0.1762 0.1873 -0.0749 0.0151 0.0565 0.0039 116. (0.00015) RY*( 3) O 17 s( 74.75%)p 0.26( 19.42%)d 0.08( 5.83%) 0.0000 0.0003 0.8605 0.0835 -0.0041 0.3196 -0.0095 0.2283 0.0086 -0.1995 -0.2025 -0.0858 -0.0216 0.0404 -0.0883 117. (0.00006) RY*( 4) O 17 s( 5.17%)p16.41( 84.80%)d 1.94( 10.03%) 118. (0.00002) RY*( 5) O 17 s( 0.44%)p 4.23( 1.88%)d99.99( 97.68%) 119. (0.00000) RY*( 6) O 17 s( 2.64%)p 2.42( 6.39%)d34.50( 90.97%) 120. (0.00000) RY*( 7) O 17 s( 3.88%)p 1.81( 7.01%)d22.96( 89.11%) 121. (0.00000) RY*( 8) O 17 s( 99.61%)p 0.00( 0.31%)d 0.00( 0.08%) 122. (0.00001) RY*( 9) O 17 s( 0.97%)p 3.38( 3.29%)d98.46( 95.74%) 123. (0.00000) RY*(10) O 17 s( 1.18%)p 0.58( 0.69%)d82.85( 98.13%) 124. (0.00128) RY*( 1) N 18 s( 52.74%)p 0.85( 45.00%)d 0.04( 2.26%) 0.0000 0.0011 0.7243 -0.0537 -0.0018 0.5049 0.0066 0.4407 0.0008 -0.0288 -0.0283 0.0314 -0.0463 -0.0485 -0.1278 125. (0.00087) RY*( 2) N 18 s( 19.12%)p 3.20( 61.20%)d 1.03( 19.68%) 0.0000 0.0005 0.4320 0.0678 -0.0059 -0.6829 0.0038 -0.0021 0.0014 -0.3816 0.0710 0.2330 -0.1585 -0.3341 0.0267 126. (0.00068) RY*( 3) N 18 s( 5.72%)p 0.81( 4.66%)d15.66( 89.61%) 0.0000 0.0004 0.2374 0.0296 -0.0033 -0.2135 0.0002 -0.0043 0.0026 0.0319 -0.1781 -0.8350 0.3535 -0.0592 0.1966 127. (0.00065) RY*( 4) N 18 s( 0.85%)p 0.50( 0.42%)d99.99( 98.72%) 0.0000 0.0004 0.0886 0.0263 -0.0064 0.0355 -0.0052 -0.0030 -0.0011 0.0538 -0.5458 0.2710 -0.0789 0.1574 0.7648 128. (0.00058) RY*( 5) N 18 s( 7.86%)p 0.76( 6.00%)d10.96( 86.14%) 0.0000 0.0014 0.2772 0.0421 0.0105 -0.0674 -0.0126 -0.2280 0.0084 0.0555 0.5186 -0.1501 -0.3494 0.6313 0.2221 129. (0.00055) RY*( 6) N 18 s( 1.28%)p 4.15( 5.32%)d72.78( 93.40%) 0.0000 0.0005 0.1132 0.0029 0.0044 0.0136 -0.0062 -0.0817 -0.0176 -0.2144 0.2384 0.3268 0.8354 0.2537 0.0893 130. (0.00042) RY*( 7) N 18 s( 3.09%)p 2.02( 6.22%)d29.39( 90.69%) 0.0000 0.0007 0.1457 0.0982 0.0138 -0.1941 0.0123 -0.1479 -0.0002 -0.0479 -0.5721 0.0487 -0.0026 0.5310 -0.5434 131. (0.00029) RY*( 8) N 18 s( 9.02%)p 8.88( 80.07%)d 1.21( 10.92%) 0.0000 0.0019 0.2941 0.0608 -0.0034 -0.1252 0.0017 -0.3232 -0.0052 0.8249 0.0322 0.1960 0.1301 -0.2160 -0.0782 132. (0.00020) RY*( 9) N 18 s( 2.53%)p35.41( 89.49%)d 3.16( 7.98%) 0.0000 0.0044 0.1587 0.0085 -0.0052 0.4032 0.0016 -0.7842 0.0024 -0.3425 -0.0896 -0.0605 -0.0652 -0.2523 -0.0137 133. (0.00001) RY*(10) N 18 s( 97.79%)p 0.02( 1.75%)d 0.00( 0.46%) 134. (0.00475) BD*( 1) C 1 - H 2 ( 36.71%) 0.6058* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.3205 -0.0141 0.4193 -0.0203 0.6768 0.0113 -0.0090 -0.0123 -0.0160 0.0025 -0.0062 ( 63.29%) -0.7956* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0061 -0.0081 -0.0206 135. (0.00457) BD*( 1) C 1 - H 3 ( 36.68%) 0.6056* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.2924 -0.0136 -0.8048 0.0011 -0.0296 0.0224 0.0141 0.0016 -0.0046 0.0134 0.0110 ( 63.32%) -0.7958* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0058 0.0220 -0.0031 136. (0.00645) BD*( 1) C 1 - H 4 ( 35.78%) 0.5982* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.8540 0.0076 0.0217 -0.0112 -0.0019 0.0211 0.0030 -0.0036 -0.0001 -0.0188 0.0111 ( 64.22%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0230 -0.0001 -0.0029 137. (0.01841) BD*( 1) C 1 - N 18 ( 66.41%) 0.8149* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.2849 -0.0131 -0.4173 -0.0162 0.7330 0.0316 0.0105 -0.0187 -0.0270 -0.0042 0.0209 ( 33.59%) -0.5796* N 18 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.2722 -0.0003 0.4039 0.0009 -0.7130 -0.0004 0.0044 -0.0073 -0.0122 -0.0021 0.0090 138. (0.00520) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0037 0.0004 0.2334 0.0229 0.4538 -0.0072 0.6894 -0.0115 -0.0037 -0.0060 -0.0174 0.0055 -0.0119 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0105 -0.0111 -0.0172 139. (0.00515) BD*( 1) C 5 - H 7 ( 36.65%) 0.6054* C 5 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0035 0.0004 0.2426 0.0231 0.3934 -0.0059 -0.7228 0.0121 -0.0034 0.0066 0.0158 0.0041 -0.0143 ( 63.35%) -0.7959* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0108 -0.0096 0.0179 140. (0.00457) BD*( 1) C 5 - H 8 ( 36.30%) 0.6025* C 5 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.3122 0.0195 -0.7972 0.0166 0.0360 -0.0004 0.0104 -0.0004 0.0015 0.0166 0.0108 ( 63.70%) -0.7981* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0120 0.0196 -0.0010 141. (0.01703) BD*( 1) C 5 - N 18 ( 65.93%) 0.8120* C 5 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 -0.8856 -0.0370 -0.0533 -0.0047 -0.0036 0.0002 -0.0040 -0.0004 0.0000 -0.0344 0.0205 ( 34.07%) -0.5837* N 18 s( 25.63%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 -0.5063 0.0026 0.0000 0.8604 0.0020 0.0546 -0.0018 0.0016 0.0001 -0.0016 0.0002 -0.0001 -0.0157 0.0093 142. (0.00504) BD*( 1) C 9 - H 10 ( 36.87%) 0.6072* C 9 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.2770 -0.0118 0.4236 -0.0219 -0.6936 -0.0105 -0.0077 0.0110 0.0168 0.0035 -0.0076 ( 63.13%) -0.7946* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0077 0.0208 143. (0.00665) BD*( 1) C 9 - H 11 ( 36.33%) 0.6027* C 9 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.8554 0.0070 -0.0265 -0.0134 0.0228 -0.0200 0.0008 0.0043 0.0003 -0.0191 0.0111 ( 63.67%) -0.7980* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0226 0.0029 0.0017 144. (0.00477) BD*( 1) C 9 - H 12 ( 36.39%) 0.6032* C 9 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0029 0.0004 0.3358 -0.0144 -0.7875 0.0018 0.0329 -0.0216 0.0152 -0.0017 0.0043 0.0117 0.0110 ( 63.61%) -0.7976* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0068 0.0216 0.0027 145. (0.01907) BD*( 1) C 9 - N 18 ( 65.94%) 0.8120* C 9 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0238 0.0025 -0.2784 -0.0124 -0.4447 -0.0182 -0.7166 -0.0308 0.0108 0.0176 0.0282 -0.0055 0.0190 ( 34.06%) -0.5836* N 18 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5048 -0.0036 0.0001 0.2685 0.0003 0.4263 0.0013 0.7007 0.0016 0.0045 0.0072 0.0129 -0.0025 0.0087 146. (0.01891) BD*( 1) C 13 - H 14 ( 37.67%) 0.6137* C 13 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 -0.5311 -0.0173 0.0002 0.2935 -0.0084 0.3815 0.0170 -0.6959 0.0243 -0.0072 0.0136 0.0135 0.0002 -0.0150 ( 62.33%) -0.7895* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0089 -0.0131 0.0174 147. (0.02211) BD*( 1) C 13 - H 15 ( 37.08%) 0.6089* C 13 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.2678 -0.0216 0.3657 0.0191 0.7166 -0.0231 -0.0072 -0.0127 -0.0122 0.0008 -0.0163 ( 62.92%) -0.7932* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0061 -0.0127 -0.0187 148. (0.00725) BD*( 1) C 13 - O 17 ( 66.10%) 0.8130* C 13 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 -0.0001 0.8696 0.0513 0.0326 -0.0124 0.0155 -0.0108 0.0056 0.0030 -0.0006 0.0429 -0.0235 ( 33.90%) -0.5822* O 17 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.8208 -0.0069 -0.0284 -0.0010 0.0439 -0.0055 0.0012 -0.0143 -0.0030 0.0228 -0.0076 149. (0.08988) BD*( 1) C 13 - N 18 ( 67.28%) 0.8202* C 13 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 0.2812 0.0123 -0.8461 -0.0184 -0.0033 -0.0027 0.0243 0.0007 -0.0003 0.0285 0.0193 ( 32.72%) -0.5720* N 18 s( 23.47%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 -0.3362 0.0008 0.8073 -0.0043 -0.0135 0.0007 0.0107 -0.0004 0.0007 0.0111 0.0087 150. (0.00586) BD*( 1) H 16 - O 17 ( 76.27%) 0.8733* H 16 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0233 0.0115 -0.0402 ( 23.73%) -0.4871* O 17 s( 22.10%)p 3.52( 77.82%)d 0.00( 0.07%) -0.0002 0.4699 -0.0156 0.0014 0.3725 0.0331 -0.1705 -0.0017 0.7805 0.0075 0.0014 -0.0006 -0.0085 0.0003 0.0258 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 ======================================================================================== 13. BD ( 1) C 13 - H 14 36.4 228.9 36.1 234.4 3.2 -- -- -- 14. BD ( 1) C 13 - H 15 146.7 230.9 146.6 237.4 3.6 -- -- -- 15. BD ( 1) C 13 - O 17 91.2 1.5 89.7 1.3 1.5 87.3 182.0 1.6 16. BD ( 1) C 13 - N 18 90.4 112.0 89.6 108.8 3.4 -- -- -- 17. BD ( 1) H 16 - O 17 154.0 152.5 -- -- -- 29.2 337.0 3.8 24. LP ( 1) O 17 -- -- 142.8 11.2 -- -- -- -- 25. LP ( 2) O 17 -- -- 78.9 89.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /145. BD*( 1) C 9 - N 18 2.67 0.77 0.041 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 13 - N 18 2.63 0.72 0.040 3. BD ( 1) C 1 - H 4 /141. BD*( 1) C 5 - N 18 2.75 0.77 0.041 4. BD ( 1) C 1 - N 18 / 48. RY*( 1) C 5 0.86 1.60 0.033 4. BD ( 1) C 1 - N 18 / 71. RY*( 2) C 9 0.92 1.60 0.034 4. BD ( 1) C 1 - N 18 / 92. RY*( 1) C 13 0.77 1.78 0.033 4. BD ( 1) C 1 - N 18 /139. BD*( 1) C 5 - H 7 1.14 1.18 0.033 4. BD ( 1) C 1 - N 18 /141. BD*( 1) C 5 - N 18 0.66 0.97 0.023 4. BD ( 1) C 1 - N 18 /142. BD*( 1) C 9 - H 10 1.15 1.17 0.033 4. BD ( 1) C 1 - N 18 /145. BD*( 1) C 9 - N 18 0.67 0.97 0.023 4. BD ( 1) C 1 - N 18 /146. BD*( 1) C 13 - H 14 0.77 1.16 0.027 5. BD ( 1) C 5 - H 6 /145. BD*( 1) C 9 - N 18 2.74 0.78 0.041 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 18 2.69 0.78 0.041 7. BD ( 1) C 5 - H 8 /149. BD*( 1) C 13 - N 18 2.59 0.73 0.040 8. BD ( 1) C 5 - N 18 / 27. RY*( 2) C 1 1.00 1.59 0.036 8. BD ( 1) C 5 - N 18 / 71. RY*( 2) C 9 0.99 1.60 0.036 8. BD ( 1) C 5 - N 18 /136. BD*( 1) C 1 - H 4 1.01 1.21 0.031 8. BD ( 1) C 5 - N 18 /137. BD*( 1) C 1 - N 18 0.68 0.98 0.023 8. BD ( 1) C 5 - N 18 /143. BD*( 1) C 9 - H 11 1.09 1.19 0.032 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 9 - N 18 0.68 0.98 0.023 8. BD ( 1) C 5 - N 18 /148. BD*( 1) C 13 - O 17 1.68 1.06 0.038 9. BD ( 1) C 9 - H 10 /137. BD*( 1) C 1 - N 18 2.66 0.78 0.041 10. BD ( 1) C 9 - H 11 /141. BD*( 1) C 5 - N 18 2.77 0.78 0.042 11. BD ( 1) C 9 - H 12 /149. BD*( 1) C 13 - N 18 2.70 0.73 0.040 12. BD ( 1) C 9 - N 18 / 27. RY*( 2) C 1 0.93 1.59 0.034 12. BD ( 1) C 9 - N 18 / 48. RY*( 1) C 5 1.06 1.61 0.037 12. BD ( 1) C 9 - N 18 / 94. RY*( 3) C 13 1.13 1.69 0.039 12. BD ( 1) C 9 - N 18 /134. BD*( 1) C 1 - H 2 1.05 1.19 0.032 12. BD ( 1) C 9 - N 18 /137. BD*( 1) C 1 - N 18 0.67 0.98 0.023 12. BD ( 1) C 9 - N 18 /138. BD*( 1) C 5 - H 6 1.11 1.18 0.032 12. BD ( 1) C 9 - N 18 /141. BD*( 1) C 5 - N 18 0.65 0.98 0.023 12. BD ( 1) C 9 - N 18 /147. BD*( 1) C 13 - H 15 0.64 1.18 0.025 13. BD ( 1) C 13 - H 14 /114. RY*( 1) O 17 0.51 1.74 0.027 13. BD ( 1) C 13 - H 14 /137. BD*( 1) C 1 - N 18 2.32 0.80 0.039 14. BD ( 1) C 13 - H 15 /114. RY*( 1) O 17 1.02 1.73 0.038 14. BD ( 1) C 13 - H 15 /145. BD*( 1) C 9 - N 18 2.59 0.79 0.040 14. BD ( 1) C 13 - H 15 /150. BD*( 1) H 16 - O 17 2.21 1.01 0.042 15. BD ( 1) C 13 - O 17 /141. BD*( 1) C 5 - N 18 0.97 1.14 0.030 16. BD ( 1) C 13 - N 18 / 26. RY*( 1) C 1 1.22 1.54 0.039 16. BD ( 1) C 13 - N 18 / 49. RY*( 2) C 5 1.29 1.57 0.040 16. BD ( 1) C 13 - N 18 / 70. RY*( 1) C 9 1.16 1.51 0.038 16. BD ( 1) C 13 - N 18 /115. RY*( 2) O 17 0.54 1.80 0.028 16. BD ( 1) C 13 - N 18 /135. BD*( 1) C 1 - H 3 1.19 1.16 0.033 16. BD ( 1) C 13 - N 18 /137. BD*( 1) C 1 - N 18 0.57 0.95 0.021 16. BD ( 1) C 13 - N 18 /140. BD*( 1) C 5 - H 8 1.18 1.16 0.033 16. BD ( 1) C 13 - N 18 /141. BD*( 1) C 5 - N 18 0.50 0.95 0.019 16. BD ( 1) C 13 - N 18 /144. BD*( 1) C 9 - H 12 1.23 1.16 0.034 16. BD ( 1) C 13 - N 18 /145. BD*( 1) C 9 - N 18 0.55 0.95 0.020 17. BD ( 1) H 16 - O 17 / 92. RY*( 1) C 13 0.95 1.78 0.037 17. BD ( 1) H 16 - O 17 / 93. RY*( 2) C 13 0.86 1.92 0.036 17. BD ( 1) H 16 - O 17 /146. BD*( 1) C 13 - H 14 0.63 1.17 0.024 17. BD ( 1) H 16 - O 17 /147. BD*( 1) C 13 - H 15 1.85 1.18 0.042 17. BD ( 1) H 16 - O 17 /149. BD*( 1) C 13 - N 18 0.52 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.52 10.76 0.067 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.52 10.76 0.067 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.61 10.80 0.073 18. CR ( 1) C 1 /131. RY*( 8) N 18 0.78 11.24 0.084 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.53 10.77 0.068 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.54 10.76 0.068 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.51 10.76 0.066 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.57 10.79 0.070 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.54 10.76 0.068 21. CR ( 1) C 13 /132. RY*( 9) N 18 0.54 11.21 0.069 21. CR ( 1) C 13 /148. BD*( 1) C 13 - O 17 0.52 10.51 0.066 21. CR ( 1) C 13 /150. BD*( 1) H 16 - O 17 0.54 10.65 0.067 22. CR ( 1) O 17 / 92. RY*( 1) C 13 0.89 20.04 0.119 22. CR ( 1) O 17 / 93. RY*( 2) C 13 0.59 20.18 0.098 22. CR ( 1) O 17 / 94. RY*( 3) C 13 0.91 19.94 0.121 23. CR ( 1) N 18 / 28. RY*( 3) C 1 0.85 15.33 0.102 23. CR ( 1) N 18 / 50. RY*( 3) C 5 0.78 15.38 0.098 23. CR ( 1) N 18 / 72. RY*( 3) C 9 0.89 15.31 0.104 24. LP ( 1) O 17 / 92. RY*( 1) C 13 0.88 1.64 0.034 24. LP ( 1) O 17 / 93. RY*( 2) C 13 0.67 1.78 0.031 24. LP ( 1) O 17 / 94. RY*( 3) C 13 0.70 1.54 0.030 24. LP ( 1) O 17 / 95. RY*( 4) C 13 0.73 2.45 0.038 24. LP ( 1) O 17 /112. RY*( 3) H 16 0.62 2.60 0.036 24. LP ( 1) O 17 /146. BD*( 1) C 13 - H 14 3.98 1.02 0.057 24. LP ( 1) O 17 /147. BD*( 1) C 13 - H 15 1.20 1.04 0.032 25. LP ( 2) O 17 / 92. RY*( 1) C 13 0.69 1.37 0.028 25. LP ( 2) O 17 / 93. RY*( 2) C 13 0.70 1.50 0.030 25. LP ( 2) O 17 / 97. RY*( 6) C 13 0.96 1.84 0.039 25. LP ( 2) O 17 /110. RY*( 1) H 16 1.00 1.77 0.039 25. LP ( 2) O 17 /111. RY*( 2) H 16 1.02 2.33 0.045 25. LP ( 2) O 17 /141. BD*( 1) C 5 - N 18 0.58 0.56 0.016 25. LP ( 2) O 17 /146. BD*( 1) C 13 - H 14 0.81 0.75 0.023 25. LP ( 2) O 17 /147. BD*( 1) C 13 - H 15 3.00 0.77 0.044 25. LP ( 2) O 17 /149. BD*( 1) C 13 - N 18 18.91 0.51 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99083 -0.70259 145(v) 2. BD ( 1) C 1 - H 3 1.99047 -0.70344 149(v) 3. BD ( 1) C 1 - H 4 1.99057 -0.69942 141(v) 4. BD ( 1) C 1 - N 18 1.98442 -0.89996 142(v),139(v),71(v),48(v) 92(v),146(v),145(g),141(g) 5. BD ( 1) C 5 - H 6 1.99060 -0.70999 145(v) 6. BD ( 1) C 5 - H 7 1.99083 -0.71069 137(v) 7. BD ( 1) C 5 - H 8 1.99029 -0.70908 149(v) 8. BD ( 1) C 5 - N 18 1.98453 -0.90896 148(v),143(v),136(v),27(v) 71(v),145(g),137(g) 9. BD ( 1) C 9 - H 10 1.99112 -0.71039 137(v) 10. BD ( 1) C 9 - H 11 1.99097 -0.70872 141(v) 11. BD ( 1) C 9 - H 12 1.99045 -0.70828 149(v) 12. BD ( 1) C 9 - N 18 1.98524 -0.90707 94(v),138(v),48(v),134(v) 27(v),137(g),141(g),147(v) 13. BD ( 1) C 13 - H 14 1.99024 -0.73186 137(v),114(v) 14. BD ( 1) C 13 - H 15 1.98442 -0.71932 145(v),150(v),114(v) 15. BD ( 1) C 13 - O 17 1.99697 -1.06946 141(v) 16. BD ( 1) C 13 - N 18 1.98194 -0.87685 49(v),144(v),26(v),135(v) 140(v),70(v),137(g),145(g) 115(v) 17. BD ( 1) H 16 - O 17 1.98888 -0.90660 147(v),92(v),93(v),146(v) 149(v) 18. CR ( 1) C 1 1.99946 -10.28090 131(v),44(v),40(v),36(v) 19. CR ( 1) C 5 1.99946 -10.28935 66(v),58(v),62(v) 20. CR ( 1) C 9 1.99946 -10.28727 84(v),88(v),80(v) 21. CR ( 1) C 13 1.99939 -10.36051 132(v),150(v),148(g) 22. CR ( 1) O 17 1.99981 -19.16074 94(v),92(v),93(v) 23. CR ( 1) N 18 1.99949 -14.46987 72(v),28(v),50(v) 24. LP ( 1) O 17 1.97912 -0.76060 146(v),147(v),92(v),95(v) 94(v),93(v),112(v) 25. LP ( 2) O 17 1.90263 -0.48931 149(v),147(v),111(v),110(v) 97(v),146(v),93(v),92(v) 141(r) 26. RY*( 1) C 1 0.00336 0.66758 27. RY*( 2) C 1 0.00310 0.68289 28. RY*( 3) C 1 0.00162 0.86367 29. RY*( 4) C 1 0.00031 0.96002 30. RY*( 5) C 1 0.00002 1.99617 31. RY*( 6) C 1 0.00002 1.97457 32. RY*( 7) C 1 0.00002 2.09538 33. RY*( 8) C 1 0.00001 2.21683 34. RY*( 9) C 1 0.00002 2.02989 35. RY*( 10) C 1 0.00000 3.79683 36. RY*( 1) H 2 0.00051 0.48211 37. RY*( 2) H 2 0.00006 2.17635 38. RY*( 3) H 2 0.00005 2.17099 39. RY*( 4) H 2 0.00000 2.78149 40. RY*( 1) H 3 0.00050 0.47676 41. RY*( 2) H 3 0.00005 2.17856 42. RY*( 3) H 3 0.00005 2.15864 43. RY*( 4) H 3 0.00000 2.78913 44. RY*( 1) H 4 0.00105 0.52362 45. RY*( 2) H 4 0.00006 2.18873 46. RY*( 3) H 4 0.00006 2.19123 47. RY*( 4) H 4 0.00001 2.75656 48. RY*( 1) C 5 0.00303 0.69888 49. RY*( 2) C 5 0.00297 0.69472 50. RY*( 3) C 5 0.00116 0.91496 51. RY*( 4) C 5 0.00027 0.85703 52. RY*( 5) C 5 0.00003 1.92796 53. RY*( 6) C 5 0.00001 1.86949 54. RY*( 7) C 5 0.00001 2.13786 55. RY*( 8) C 5 0.00002 2.13003 56. RY*( 9) C 5 0.00001 2.11626 57. RY*( 10) C 5 0.00000 3.86131 58. RY*( 1) H 6 0.00058 0.47839 59. RY*( 2) H 6 0.00006 2.17079 60. RY*( 3) H 6 0.00005 2.16640 61. RY*( 4) H 6 0.00000 2.76820 62. RY*( 1) H 7 0.00058 0.47420 63. RY*( 2) H 7 0.00006 2.17379 64. RY*( 3) H 7 0.00005 2.16328 65. RY*( 4) H 7 0.00000 2.76834 66. RY*( 1) H 8 0.00055 0.46944 67. RY*( 2) H 8 0.00005 2.17088 68. RY*( 3) H 8 0.00006 2.17344 69. RY*( 4) H 8 0.00000 2.77381 70. RY*( 1) C 9 0.00364 0.63261 71. RY*( 2) C 9 0.00306 0.69546 72. RY*( 3) C 9 0.00152 0.84199 73. RY*( 4) C 9 0.00035 0.93840 74. RY*( 5) C 9 0.00005 2.03077 75. RY*( 6) C 9 0.00002 2.30158 76. RY*( 7) C 9 0.00001 2.02030 77. RY*( 8) C 9 0.00002 1.87706 78. RY*( 9) C 9 0.00001 2.17901 79. RY*( 10) C 9 0.00000 3.69043 80. RY*( 1) H 10 0.00053 0.47118 81. RY*( 2) H 10 0.00006 2.16574 82. RY*( 3) H 10 0.00005 2.15277 83. RY*( 4) H 10 0.00001 2.78004 84. RY*( 1) H 11 0.00141 0.50207 85. RY*( 2) H 11 0.00006 2.17491 86. RY*( 3) H 11 0.00005 2.17043 87. RY*( 4) H 11 0.00000 2.75908 88. RY*( 1) H 12 0.00050 0.47127 89. RY*( 2) H 12 0.00006 2.17616 90. RY*( 3) H 12 0.00005 2.16530 91. RY*( 4) H 12 0.00000 2.77501 92. RY*( 1) C 13 0.00540 0.87786 93. RY*( 2) C 13 0.00514 1.01515 94. RY*( 3) C 13 0.00279 0.78161 95. RY*( 4) C 13 0.00163 1.69136 96. RY*( 5) C 13 0.00103 1.61824 97. RY*( 6) C 13 0.00064 1.34799 98. RY*( 7) C 13 0.00011 2.44853 99. RY*( 8) C 13 0.00001 2.40028 100. RY*( 9) C 13 0.00001 2.85505 101. RY*( 10) C 13 0.00001 2.00417 102. RY*( 1) H 14 0.00100 0.47102 103. RY*( 2) H 14 0.00008 2.13110 104. RY*( 3) H 14 0.00004 2.26062 105. RY*( 4) H 14 0.00001 2.76441 106. RY*( 1) H 15 0.00124 0.49082 107. RY*( 2) H 15 0.00006 2.17441 108. RY*( 3) H 15 0.00002 2.29431 109. RY*( 4) H 15 0.00002 2.71794 110. RY*( 1) H 16 0.00122 1.28071 111. RY*( 2) H 16 0.00081 1.83638 112. RY*( 3) H 16 0.00064 1.83920 113. RY*( 4) H 16 0.00001 2.71583 114. RY*( 1) O 17 0.00185 1.01010 115. RY*( 2) O 17 0.00125 0.92647 116. RY*( 3) O 17 0.00015 1.39460 117. RY*( 4) O 17 0.00006 1.01383 118. RY*( 5) O 17 0.00002 1.80067 119. RY*( 6) O 17 0.00000 1.80239 120. RY*( 7) O 17 0.00000 2.07394 121. RY*( 8) O 17 0.00000 3.53818 122. RY*( 9) O 17 0.00001 2.21319 123. RY*( 10) O 17 0.00000 2.30496 124. RY*( 1) N 18 0.00128 1.23582 125. RY*( 2) N 18 0.00087 1.22340 126. RY*( 3) N 18 0.00068 1.71548 127. RY*( 4) N 18 0.00065 1.77942 128. RY*( 5) N 18 0.00058 2.04248 129. RY*( 6) N 18 0.00055 2.11064 130. RY*( 7) N 18 0.00042 1.94787 131. RY*( 8) N 18 0.00029 0.96220 132. RY*( 9) N 18 0.00020 0.84625 133. RY*( 10) N 18 0.00001 3.81484 134. BD*( 1) C 1 - H 2 0.00475 0.28339 135. BD*( 1) C 1 - H 3 0.00457 0.28442 136. BD*( 1) C 1 - H 4 0.00645 0.29797 137. BD*( 1) C 1 - N 18 0.01841 0.07072 138. BD*( 1) C 5 - H 6 0.00520 0.27734 139. BD*( 1) C 5 - H 7 0.00515 0.27583 140. BD*( 1) C 5 - H 8 0.00457 0.28033 141. BD*( 1) C 5 - N 18 0.01703 0.07167 142. BD*( 1) C 9 - H 10 0.00504 0.27355 143. BD*( 1) C 9 - H 11 0.00665 0.28336 144. BD*( 1) C 9 - H 12 0.00477 0.28041 145. BD*( 1) C 9 - N 18 0.01907 0.07161 146. BD*( 1) C 13 - H 14 0.01891 0.26422 147. BD*( 1) C 13 - H 15 0.02211 0.27792 148. BD*( 1) C 13 - O 17 0.00725 0.14626 149. BD*( 1) C 13 - N 18 0.08988 0.01924 150. BD*( 1) H 16 - O 17 0.00586 0.28893 ------------------------------- Total Lewis 49.69159 ( 99.3832%) Valence non-Lewis 0.24568 ( 0.4914%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-30-7-1\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\18- Oct-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity nosym m\\Nme3CH2OH Energy\\1,1\C,0,-0.0769325,0.90096136,-1.23476255\H,0,-0. 47287142,0.38116154,-2.10786198\H,0,-0.44017546,1.92854748,-1.21507875 \H,0,1.0114158,0.87708028,-1.24792185\C,0,-2.05659423,0.09937117,0.005 75787\H,0,-2.37607686,-0.47149692,-0.86698039\H,0,-2.38808296,-0.39575 899,0.91941381\H,0,-2.47377412,1.10549545,-0.04084407\C,0,-0.08739735, 0.94369729,1.22726262\H,0,-0.43368845,0.42295055,2.12150282\H,0,1.0003 4272,0.99213335,1.20939528\H,0,-0.50384258,1.95085256,1.20384018\C,0,0 .02605824,-1.24490259,0.02192126\H,0,-0.40051803,-1.73472412,0.9024420 5\H,0,-0.35233987,-1.7102593,-0.89168493\H,0,1.77552011,-1.40583607,0. 86305456\O,0,1.39911468,-1.20992124,-0.00569393\N,0,-0.55586685,0.1945 2475,0.00983989\\Version=EM64L-G09RevC.01\HF=-289.3947214\RMSD=6.956e- 09\Dipole=-0.6042597,0.1840363,0.5528389\Quadrupole=0.3531392,-0.18481 67,-0.1683225,-0.7799559,2.3150189,-1.746165\PG=C01 [X(C4H12N1O1)]\\@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 1 minutes 53.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 14:49:08 2012.