Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417774/Gau-29015.inp" -scrdir="/scratch/webmo-13362/417774/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29016. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Sep-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------- C3H9N (S)-ethylmethylamine -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 4 B5 2 A4 1 D3 0 H 4 B6 2 A5 1 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 H 8 B9 1 A8 2 D7 0 H 8 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.46484 B2 1.01749 B3 1.45925 B4 1.09528 B5 1.09505 B6 1.10743 B7 1.52984 B8 1.0961 B9 1.09499 B10 1.09568 B11 1.10867 B12 1.09691 A1 108.50892 A2 114.05812 A3 110.13674 A4 109.28637 A5 114.15478 A6 112.32882 A7 110.42849 A8 110.28897 A9 111.86205 A10 112.30698 A11 107.25886 D1 121.0769 D2 69.0878 D3 -173.29712 D4 -51.94892 D5 163.48444 D6 -176.03568 D7 -55.88151 D8 64.37944 D9 -73.03737 D10 43.91256 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.464837 3 1 0 0.964859 0.000000 1.787841 4 6 0 -0.687813 1.141241 2.059718 5 1 0 -1.765502 1.068443 1.878268 6 1 0 -0.538952 1.127962 3.144521 7 1 0 -0.350969 2.123842 1.675742 8 6 0 -1.356747 -0.402288 -0.581220 9 1 0 -1.302607 -0.460304 -1.674442 10 1 0 -1.661603 -1.379547 -0.192588 11 1 0 -2.139399 0.322003 -0.329490 12 1 0 0.299245 0.981075 -0.420815 13 1 0 0.754636 -0.726521 -0.325443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464837 0.000000 3 H 2.031583 1.017489 0.000000 4 C 2.453152 1.459247 2.026740 0.000000 5 H 2.790423 2.104636 2.933363 1.095279 0.000000 6 H 3.383900 2.093826 2.318260 1.095050 1.763905 7 H 2.728002 2.162953 2.500935 1.107432 1.776454 8 C 1.529842 2.487759 3.341278 3.131215 2.894687 9 H 2.170811 3.429830 4.164215 4.109363 3.895265 10 H 2.168217 2.722339 3.567009 3.517886 3.208098 11 H 2.188442 2.810751 3.771365 2.913171 2.360332 12 H 1.108666 2.146564 2.506733 2.674506 3.091375 13 H 1.096914 2.074224 2.244547 3.355322 3.798596 6 7 8 9 10 6 H 0.000000 7 H 1.784496 0.000000 8 C 4.109939 3.533667 0.000000 9 H 5.131098 4.336722 1.096099 0.000000 10 H 4.322528 4.181167 1.094992 1.780387 0.000000 11 H 3.908932 3.235129 1.095678 1.766670 1.772655 12 H 3.665484 2.474722 2.163731 2.493007 3.077263 13 H 4.141633 3.653994 2.151392 2.474453 2.506452 11 12 13 11 H 0.000000 12 H 2.527786 0.000000 13 H 3.078126 1.769847 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631760 0.611936 0.286145 2 7 0 0.657954 0.529099 -0.403436 3 1 0 1.128925 1.426832 -0.316566 4 6 0 1.542768 -0.510234 0.112600 5 1 0 1.143095 -1.500589 -0.130493 6 1 0 2.520920 -0.426153 -0.372460 7 1 0 1.695217 -0.472414 1.208837 8 6 0 -1.580015 -0.518908 -0.116868 9 1 0 -2.557188 -0.387757 0.362052 10 1 0 -1.719866 -0.528274 -1.202852 11 1 0 -1.196171 -1.500010 0.184151 12 1 0 -0.519678 0.616616 1.389121 13 1 0 -1.086887 1.571298 0.011001 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9106657 4.9261489 4.2538253 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2184173245 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.477860500 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31150 -10.20224 -10.19627 -10.16801 -0.89199 Alpha occ. eigenvalues -- -0.73610 -0.66338 -0.58246 -0.48922 -0.45221 Alpha occ. eigenvalues -- -0.42707 -0.39664 -0.38495 -0.35743 -0.34648 Alpha occ. eigenvalues -- -0.33105 -0.21505 Alpha virt. eigenvalues -- 0.08457 0.11686 0.13885 0.15483 0.16319 Alpha virt. eigenvalues -- 0.17622 0.18304 0.19442 0.21511 0.21670 Alpha virt. eigenvalues -- 0.24585 0.28110 0.51108 0.53669 0.53977 Alpha virt. eigenvalues -- 0.57004 0.58578 0.62538 0.65869 0.67853 Alpha virt. eigenvalues -- 0.75250 0.80102 0.83957 0.84602 0.87383 Alpha virt. eigenvalues -- 0.89637 0.89949 0.91347 0.95873 0.96314 Alpha virt. eigenvalues -- 0.97522 0.99838 1.02473 1.07257 1.26928 Alpha virt. eigenvalues -- 1.38788 1.44899 1.51093 1.60350 1.72560 Alpha virt. eigenvalues -- 1.77531 1.87597 1.94758 1.96984 2.00795 Alpha virt. eigenvalues -- 2.05744 2.12802 2.16571 2.24839 2.30218 Alpha virt. eigenvalues -- 2.30969 2.37472 2.40329 2.51059 2.64092 Alpha virt. eigenvalues -- 2.67872 2.77430 3.89384 4.19815 4.26663 Alpha virt. eigenvalues -- 4.43758 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31150 -10.20224 -10.19627 -10.16801 -0.89199 1 1 C 1S -0.00001 0.99307 0.00073 -0.00323 -0.08901 2 2S 0.00007 0.04977 -0.00039 -0.00038 0.16995 3 2PX 0.00023 0.00026 -0.00005 0.00003 0.07563 4 2PY -0.00002 -0.00013 0.00014 0.00015 -0.00827 5 2PZ -0.00016 -0.00015 -0.00007 0.00007 -0.03634 6 3S 0.00017 -0.01897 0.00182 0.00409 0.08976 7 3PX 0.00008 0.00018 0.00079 -0.00146 0.00114 8 3PY -0.00002 0.00144 -0.00100 -0.00160 0.00270 9 3PZ 0.00024 0.00076 0.00021 -0.00050 0.00199 10 4XX 0.00008 -0.00883 -0.00000 -0.00026 0.00964 11 4YY -0.00003 -0.00885 -0.00013 -0.00026 -0.00476 12 4ZZ 0.00001 -0.00882 -0.00010 -0.00012 -0.00243 13 4XY -0.00000 -0.00009 -0.00005 -0.00014 -0.00155 14 4XZ -0.00007 0.00001 -0.00004 -0.00004 -0.00829 15 4YZ 0.00001 -0.00007 0.00001 -0.00009 -0.00017 16 2 N 1S 0.99272 -0.00012 -0.00011 -0.00004 -0.17371 17 2S 0.03469 -0.00012 -0.00004 -0.00018 0.35912 18 2PX 0.00026 0.00014 -0.00011 0.00009 0.00763 19 2PY 0.00024 -0.00005 0.00014 0.00009 0.00486 20 2PZ 0.00111 -0.00005 -0.00004 -0.00004 0.08468 21 3S 0.00344 0.00287 0.00194 0.00044 0.36083 22 3PX -0.00010 -0.00153 0.00101 -0.00027 0.00419 23 3PY -0.00018 0.00051 -0.00068 -0.00040 0.00492 24 3PZ -0.00061 0.00024 -0.00003 0.00024 0.04305 25 4XX -0.00823 -0.00040 -0.00027 -0.00005 0.00235 26 4YY -0.00817 -0.00012 -0.00027 -0.00009 0.00377 27 4ZZ -0.00822 -0.00021 -0.00013 -0.00012 -0.00980 28 4XY 0.00004 0.00009 0.00022 0.00003 0.00139 29 4XZ 0.00002 0.00023 -0.00006 -0.00003 -0.00219 30 4YZ 0.00003 0.00002 0.00018 0.00002 -0.00186 31 3 H 1S 0.00032 -0.00009 -0.00006 0.00004 0.10849 32 2S -0.00034 0.00001 0.00024 0.00037 0.00163 33 4 C 1S 0.00000 -0.00090 0.99292 0.00005 -0.08295 34 2S 0.00014 -0.00050 0.04954 0.00001 0.15696 35 2PX -0.00018 0.00011 -0.00024 0.00007 -0.05428 36 2PY 0.00019 0.00003 0.00017 0.00000 0.06327 37 2PZ -0.00012 -0.00010 -0.00008 0.00004 -0.02486 38 3S -0.00014 0.00198 -0.01547 -0.00014 0.08734 39 3PX 0.00019 -0.00117 0.00049 0.00011 -0.00013 40 3PY 0.00004 0.00017 0.00004 -0.00013 0.00145 41 3PZ 0.00030 0.00045 0.00003 -0.00014 0.00090 42 4XX 0.00001 -0.00002 -0.00908 -0.00007 0.00252 43 4YY 0.00004 -0.00009 -0.00909 0.00002 0.00525 44 4ZZ 0.00000 -0.00010 -0.00912 -0.00004 -0.00382 45 4XY -0.00007 -0.00009 -0.00001 0.00002 -0.00940 46 4XZ 0.00003 0.00000 -0.00001 0.00001 0.00357 47 4YZ -0.00004 -0.00002 -0.00001 -0.00002 -0.00512 48 5 H 1S 0.00001 -0.00011 -0.00005 -0.00001 0.03466 49 2S 0.00007 -0.00046 0.00297 -0.00013 0.00405 50 6 H 1S -0.00001 0.00000 -0.00011 0.00001 0.03386 51 2S -0.00007 0.00046 0.00250 -0.00006 0.00496 52 7 H 1S -0.00005 -0.00016 -0.00004 0.00005 0.03436 53 2S -0.00017 -0.00048 0.00270 0.00004 0.00289 54 8 C 1S 0.00001 0.00297 -0.00006 0.99291 -0.02918 55 2S 0.00008 -0.00025 0.00001 0.04999 0.05402 56 2PX 0.00002 -0.00002 -0.00009 0.00001 0.02354 57 2PY -0.00001 -0.00007 -0.00002 -0.00002 0.01825 58 2PZ -0.00000 -0.00003 -0.00001 0.00004 0.00380 59 3S -0.00007 0.00564 -0.00039 -0.01703 0.03898 60 3PX -0.00026 0.00175 -0.00017 -0.00064 0.00471 61 3PY 0.00004 0.00183 -0.00010 -0.00061 0.00312 62 3PZ 0.00001 0.00062 -0.00020 -0.00023 0.00156 63 4XX -0.00005 -0.00024 -0.00008 -0.00916 0.00217 64 4YY 0.00000 -0.00033 0.00002 -0.00918 0.00173 65 4ZZ -0.00000 -0.00018 -0.00005 -0.00913 -0.00084 66 4XY -0.00003 -0.00012 -0.00001 -0.00007 0.00321 67 4XZ -0.00000 -0.00004 -0.00002 -0.00003 0.00097 68 4YZ 0.00001 -0.00009 -0.00000 -0.00003 0.00074 69 9 H 1S -0.00001 -0.00017 0.00001 -0.00006 0.01067 70 2S -0.00012 -0.00008 0.00010 0.00266 -0.00083 71 10 H 1S 0.00005 -0.00024 0.00002 -0.00003 0.01357 72 2S -0.00010 0.00005 -0.00012 0.00274 0.00259 73 11 H 1S 0.00003 -0.00020 0.00003 -0.00006 0.01368 74 2S 0.00007 -0.00008 -0.00012 0.00284 0.00365 75 12 H 1S -0.00007 0.00010 -0.00016 -0.00016 0.03782 76 2S -0.00015 0.00278 -0.00038 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4XX -0.05075 0.06673 0.09247 0.26143 -0.13475 26 4YY 0.36434 0.23106 0.11333 -0.11377 0.61853 27 4ZZ -0.34584 -0.35784 -0.26170 -0.34358 -0.54213 28 4XY 0.15320 0.09277 0.20550 0.02153 0.10946 29 4XZ -0.04341 -0.06072 0.01792 -0.16132 -0.16845 30 4YZ 0.02153 0.05004 -0.12508 -0.42724 0.21838 31 3 H 1S -0.38517 -0.33866 -0.45645 -0.01251 -0.48982 32 2S 0.03762 0.00894 -0.04802 0.08302 0.06419 33 4 C 1S 0.00819 0.01871 0.01102 0.01888 0.01119 34 2S 0.09246 0.14792 0.02680 -0.04660 0.06584 35 2PX -0.01277 0.04830 0.05805 0.11601 -0.00590 36 2PY -0.07067 -0.01865 0.02355 -0.12093 0.00281 37 2PZ 0.03623 0.01646 0.07291 0.06990 -0.01264 38 3S -0.56642 -0.65964 -0.31854 -0.68489 -0.21556 39 3PX -0.19036 0.44360 0.12377 0.10741 0.06386 40 3PY -0.26175 -0.13455 -0.13662 -0.26572 -0.08659 41 3PZ 0.29095 0.01908 0.13165 0.28850 0.01518 42 4XX -0.53873 0.20654 -0.13224 -0.35347 -0.01096 43 4YY 0.47504 -0.19343 -0.50480 0.03398 0.45973 44 4ZZ 0.05024 -0.00167 0.66133 0.35554 -0.41809 45 4XY 0.11208 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0.00103 -0.00042 -0.00643 74 2S 0.00031 0.00003 0.00021 -0.00640 -0.01787 75 12 H 1S 0.00000 0.00003 0.00004 -0.00001 -0.00003 76 2S -0.00003 0.00011 0.00013 -0.00019 0.00205 77 13 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00053 78 2S -0.00006 -0.00000 -0.00002 -0.00051 -0.00201 71 72 73 74 75 71 10 H 1S 0.21037 72 2S 0.10449 0.14104 73 11 H 1S -0.00043 -0.00633 0.21235 74 2S -0.00656 -0.01852 0.10836 0.14289 75 12 H 1S 0.00000 0.00046 -0.00001 -0.00070 0.21677 76 2S 0.00036 0.00548 -0.00064 -0.00400 0.12665 77 13 H 1S -0.00001 -0.00076 0.00000 0.00042 -0.00053 78 2S -0.00061 -0.00378 0.00037 0.00429 -0.00815 76 77 78 76 2S 0.21128 77 13 H 1S -0.00897 0.21785 78 2S -0.02634 0.11534 0.15756 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.68674 3 2PX 0.65335 4 2PY 0.71915 5 2PZ 0.70000 6 3S 0.54592 7 3PX 0.19811 8 3PY 0.30141 9 3PZ 0.28454 10 4XX 0.00112 11 4YY 0.00342 12 4ZZ 0.00889 13 4XY 0.01165 14 4XZ 0.01097 15 4YZ 0.00334 16 2 N 1S 1.99180 17 2S 0.78072 18 2PX 0.74821 19 2PY 0.76071 20 2PZ 0.98402 21 3S 0.88010 22 3PX 0.33337 23 3PY 0.35812 24 3PZ 0.67591 25 4XX 0.00258 26 4YY 0.01171 27 4ZZ -0.02243 28 4XY 0.01119 29 4XZ 0.00884 30 4YZ 0.00459 31 3 H 1S 0.51797 32 2S 0.18814 33 4 C 1S 1.99180 34 2S 0.68253 35 2PX 0.69842 36 2PY 0.68963 37 2PZ 0.71076 38 3S 0.58868 39 3PX 0.29667 40 3PY 0.28380 41 3PZ 0.32229 42 4XX 0.00405 43 4YY 0.00640 44 4ZZ 0.00707 45 4XY 0.00950 46 4XZ 0.00873 47 4YZ 0.00568 48 5 H 1S 0.53071 49 2S 0.31444 50 6 H 1S 0.53003 51 2S 0.32341 52 7 H 1S 0.52951 53 2S 0.35359 54 8 C 1S 1.99186 55 2S 0.67840 56 2PX 0.70425 57 2PY 0.70349 58 2PZ 0.71741 59 3S 0.62951 60 3PX 0.31540 61 3PY 0.31357 62 3PZ 0.35453 63 4XX 0.00228 64 4YY 0.00295 65 4ZZ 0.00701 66 4XY 0.00615 67 4XZ 0.00558 68 4YZ 0.00310 69 9 H 1S 0.52664 70 2S 0.33497 71 10 H 1S 0.52462 72 2S 0.31991 73 11 H 1S 0.52783 74 2S 0.32773 75 12 H 1S 0.53287 76 2S 0.35899 77 13 H 1S 0.53530 78 2S 0.33170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865313 0.330618 -0.037625 -0.053961 -0.002951 0.005565 2 N 0.330618 6.834673 0.310533 0.328812 -0.043608 -0.032192 3 H -0.037625 0.310533 0.480145 -0.043029 0.006388 -0.004720 4 C -0.053961 0.328812 -0.043029 4.957371 0.384507 0.379783 5 H -0.002951 -0.043608 0.006388 0.384507 0.572929 -0.027068 6 H 0.005565 -0.032192 -0.004720 0.379783 -0.027068 0.570294 7 H -0.008379 -0.050059 -0.003828 0.356154 -0.048821 -0.037758 8 C 0.376089 -0.064890 0.006652 -0.003699 0.004020 0.000040 9 H -0.027472 0.003976 -0.000227 -0.000037 -0.000204 -0.000000 10 H -0.032564 0.004563 -0.000061 -0.000219 -0.000187 -0.000028 11 H -0.033946 -0.003451 -0.000045 0.002593 0.001968 -0.000098 12 H 0.359981 -0.052746 -0.001900 -0.008460 -0.001791 -0.000120 13 H 0.380022 -0.036800 -0.006174 0.006197 -0.000029 -0.000253 7 8 9 10 11 12 1 C -0.008379 0.376089 -0.027472 -0.032564 -0.033946 0.359981 2 N -0.050059 -0.064890 0.003976 0.004563 -0.003451 -0.052746 3 H -0.003828 0.006652 -0.000227 -0.000061 -0.000045 -0.001900 4 C 0.356154 -0.003699 -0.000037 -0.000219 0.002593 -0.008460 5 H -0.048821 0.004020 -0.000204 -0.000187 0.001968 -0.001791 6 H -0.037758 0.000040 -0.000000 -0.000028 -0.000098 -0.000120 7 H 0.660896 -0.001352 0.000063 0.000182 0.000044 0.016045 8 C -0.001352 5.101672 0.361710 0.369635 0.379767 -0.059296 9 H 0.000063 0.361710 0.582648 -0.026498 -0.031122 0.001821 10 H 0.000182 0.369635 -0.026498 0.560394 -0.031841 0.006304 11 H 0.000044 0.379767 -0.031122 -0.031841 0.571972 -0.005351 12 H 0.016045 -0.059296 0.001821 0.006304 -0.005351 0.681350 13 H -0.000088 -0.034855 -0.003049 -0.005151 0.005068 -0.043982 13 1 C 0.380022 2 N -0.036800 3 H -0.006174 4 C 0.006197 5 H -0.000029 6 H -0.000253 7 H -0.000088 8 C -0.034855 9 H -0.003049 10 H -0.005151 11 H 0.005068 12 H -0.043982 13 H 0.606097 Mulliken charges: 1 1 C -0.120691 2 N -0.529431 3 H 0.293890 4 C -0.306012 5 H 0.154846 6 H 0.146555 7 H 0.116901 8 C -0.435493 9 H 0.138388 10 H 0.155470 11 H 0.144439 12 H 0.108144 13 H 0.132994 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120447 2 N -0.235541 4 C 0.112290 8 C 0.002804 Electronic spatial extent (au): = 358.1655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2953 Y= 0.4178 Z= 0.8441 Tot= 0.9870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7639 YY= -25.4558 ZZ= -29.3306 XY= 0.4195 XZ= 0.2341 YZ= 0.2224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0862 YY= 1.3943 ZZ= -2.4805 XY= 0.4195 XZ= 0.2341 YZ= 0.2224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5919 YYY= 4.3519 ZZZ= 0.5133 XYY= 2.5503 XXY= 2.5262 XXZ= -1.0487 XZZ= -0.6979 YZZ= -0.2343 YYZ= -0.8994 XYZ= 0.1660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8765 YYYY= -101.3408 ZZZZ= -63.4643 XXXY= 1.6419 XXXZ= -5.8358 YYYX= 3.5144 YYYZ= -1.9489 ZZZX= 1.9403 ZZZY= 0.7318 XXYY= -69.3039 XXZZ= -62.8556 YYZZ= -29.6455 XXYZ= -0.4806 YYXZ= -0.8249 ZZXY= 0.3440 N-N= 1.342184173245D+02 E-N=-6.723712896055D+02 KE= 1.727337699491D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.311498 21.960113 2 O -10.202240 15.886665 3 O -10.196268 15.883396 4 O -10.168015 15.882074 5 O -0.891990 1.729966 6 O -0.736103 1.411002 7 O -0.663378 1.400243 8 O -0.582464 1.399591 9 O -0.489223 1.124039 10 O -0.452213 0.995547 11 O -0.427066 1.208340 12 O -0.396637 1.078111 13 O -0.384946 1.067400 14 O -0.357425 1.171930 15 O -0.346480 1.340133 16 O -0.331048 1.174917 17 O -0.215051 1.653417 18 V 0.084567 0.952112 19 V 0.116855 0.988795 20 V 0.138848 0.965520 21 V 0.154830 1.048016 22 V 0.163188 1.150386 23 V 0.176216 1.063295 24 V 0.183039 0.982081 25 V 0.194421 1.049296 26 V 0.215106 1.130392 27 V 0.216696 1.527165 28 V 0.245851 1.398485 29 V 0.281095 1.644660 30 V 0.511075 1.792042 31 V 0.536695 1.873300 32 V 0.539765 1.792525 33 V 0.570044 1.754304 34 V 0.585783 2.047750 35 V 0.625384 2.277202 36 V 0.658689 2.044766 37 V 0.678528 2.552187 38 V 0.752503 2.333809 39 V 0.801023 2.556502 40 V 0.839566 2.782655 41 V 0.846019 2.597548 42 V 0.873825 2.589401 43 V 0.896370 2.633541 44 V 0.899493 2.467697 45 V 0.913470 2.593833 46 V 0.958727 2.877420 47 V 0.963135 2.361407 48 V 0.975221 2.566820 49 V 0.998379 2.611110 50 V 1.024733 2.288333 51 V 1.072572 2.284719 52 V 1.269285 2.328088 53 V 1.387884 2.449809 54 V 1.448991 2.613960 55 V 1.510932 2.584186 56 V 1.603502 2.608115 57 V 1.725597 2.909751 58 V 1.775314 2.970788 59 V 1.875974 3.208211 60 V 1.947581 3.329559 61 V 1.969840 3.239860 62 V 2.007948 3.394503 63 V 2.057439 3.435094 64 V 2.128025 3.450609 65 V 2.165712 3.609552 66 V 2.248388 3.589606 67 V 2.302185 3.650935 68 V 2.309686 3.654517 69 V 2.374717 3.802658 70 V 2.403290 3.726075 71 V 2.510590 3.833118 72 V 2.640922 4.178376 73 V 2.678719 4.337358 74 V 2.774302 4.430423 75 V 3.893842 10.103113 76 V 4.198146 10.232123 77 V 4.266632 10.176330 78 V 4.437577 10.316809 Total kinetic energy from orbitals= 1.727337699491D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/417774/Gau-29016.EIn" output file "/scratch/webmo-13362/417774/Gau-29016.EOu" message file "/scratch/webmo-13362/417774/Gau-29016.EMs" fchk file "/scratch/webmo-13362/417774/Gau-29016.EFC" mat. el file "/scratch/webmo-13362/417774/Gau-29016.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/417774/Gau-29016.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 34 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 34 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 34 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 80 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 80 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 80 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 102 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 13 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 24 to matrix element file. Write BOND TYPES from file 0 offset 0 length 24 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 52 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 13 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 13 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 13 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 13 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 13 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 13 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 13 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 13 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 39 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 39 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 3081 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 3081 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 3081 length 3081 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 3081 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 6084 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 9243 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 78 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 6084 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 3081 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 3081 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 3081 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 3081 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C3H9N (S)-ethylmethylamine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.20220 2 C 1 s Val( 2s) 1.02629 -0.15688 3 C 1 s Ryd( 3s) 0.00163 1.32533 4 C 1 s Ryd( 4s) 0.00005 4.33182 5 C 1 px Val( 2p) 0.92413 -0.03036 6 C 1 px Ryd( 3p) 0.00155 0.63324 7 C 1 py Val( 2p) 1.15293 -0.06305 8 C 1 py Ryd( 3p) 0.00252 0.70110 9 C 1 pz Val( 2p) 1.14325 -0.05852 10 C 1 pz Ryd( 3p) 0.00303 0.72162 11 C 1 dxy Ryd( 3d) 0.00109 2.19115 12 C 1 dxz Ryd( 3d) 0.00107 2.08690 13 C 1 dyz Ryd( 3d) 0.00037 1.95026 14 C 1 dx2y2 Ryd( 3d) 0.00110 2.08946 15 C 1 dz2 Ryd( 3d) 0.00200 2.20624 16 N 2 s Cor( 1s) 2.00000 -14.31147 17 N 2 s Val( 2s) 1.35969 -0.41721 18 N 2 s Ryd( 3s) 0.00075 1.53384 19 N 2 s Ryd( 4s) 0.00003 3.83710 20 N 2 px Val( 2p) 1.24724 -0.14196 21 N 2 px Ryd( 3p) 0.00181 0.96111 22 N 2 py Val( 2p) 1.31736 -0.15601 23 N 2 py Ryd( 3p) 0.00207 1.02071 24 N 2 pz Val( 2p) 1.75343 -0.19767 25 N 2 pz Ryd( 3p) 0.00561 0.86132 26 N 2 dxy Ryd( 3d) 0.00113 2.26752 27 N 2 dxz Ryd( 3d) 0.00174 2.15198 28 N 2 dyz Ryd( 3d) 0.00129 1.96561 29 N 2 dx2y2 Ryd( 3d) 0.00055 2.14324 30 N 2 dz2 Ryd( 3d) 0.00188 2.05918 31 H 3 s Val( 1s) 0.61929 0.15310 32 H 3 s Ryd( 2s) 0.00211 0.66854 33 C 4 s Cor( 1s) 1.99999 -10.19624 34 C 4 s Val( 2s) 1.09259 -0.18153 35 C 4 s Ryd( 3s) 0.00118 1.20062 36 C 4 s Ryd( 4s) 0.00004 4.23255 37 C 4 px Val( 2p) 1.11612 -0.06298 38 C 4 px Ryd( 3p) 0.00227 0.67862 39 C 4 py Val( 2p) 1.07224 -0.05689 40 C 4 py Ryd( 3p) 0.00107 0.56459 41 C 4 pz Val( 2p) 1.18557 -0.06771 42 C 4 pz Ryd( 3p) 0.00200 0.64160 43 C 4 dxy Ryd( 3d) 0.00107 2.09753 44 C 4 dxz Ryd( 3d) 0.00108 2.01328 45 C 4 dyz Ryd( 3d) 0.00064 1.92427 46 C 4 dx2y2 Ryd( 3d) 0.00122 2.08413 47 C 4 dz2 Ryd( 3d) 0.00172 2.16681 48 H 5 s Val( 1s) 0.77933 0.10241 49 H 5 s Ryd( 2s) 0.00097 0.69147 50 H 6 s Val( 1s) 0.77197 0.10221 51 H 6 s Ryd( 2s) 0.00074 0.63987 52 H 7 s Val( 1s) 0.80959 0.08034 53 H 7 s Ryd( 2s) 0.00286 0.67481 54 C 8 s Cor( 1s) 1.99999 -10.16798 55 C 8 s Val( 2s) 1.11449 -0.17950 56 C 8 s Ryd( 3s) 0.00045 1.26417 57 C 8 s Ryd( 4s) 0.00003 4.24645 58 C 8 px Val( 2p) 1.17617 -0.06243 59 C 8 px Ryd( 3p) 0.00176 0.65285 60 C 8 py Val( 2p) 1.15728 -0.05645 61 C 8 py Ryd( 3p) 0.00089 0.59644 62 C 8 pz Val( 2p) 1.23483 -0.06857 63 C 8 pz Ryd( 3p) 0.00119 0.65465 64 C 8 dxy Ryd( 3d) 0.00074 2.11647 65 C 8 dxz Ryd( 3d) 0.00074 1.98781 66 C 8 dyz Ryd( 3d) 0.00036 1.89675 67 C 8 dx2y2 Ryd( 3d) 0.00092 2.05336 68 C 8 dz2 Ryd( 3d) 0.00137 2.18336 69 H 9 s Val( 1s) 0.76734 0.10467 70 H 9 s Ryd( 2s) 0.00084 0.66378 71 H 10 s Val( 1s) 0.76304 0.11544 72 H 10 s Ryd( 2s) 0.00165 0.66962 73 H 11 s Val( 1s) 0.77438 0.10493 74 H 11 s Ryd( 2s) 0.00078 0.70206 75 H 12 s Val( 1s) 0.80441 0.08652 76 H 12 s Ryd( 2s) 0.00330 0.68101 77 H 13 s Val( 1s) 0.77049 0.10550 78 H 13 s Ryd( 2s) 0.00131 0.64697 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.26101 1.99999 4.24660 0.01442 6.26101 N 2 -0.69456 2.00000 5.67772 0.01684 7.69456 H 3 0.37860 0.00000 0.61929 0.00211 0.62140 C 4 -0.47879 1.99999 4.46653 0.01227 6.47879 H 5 0.21970 0.00000 0.77933 0.00097 0.78030 H 6 0.22729 0.00000 0.77197 0.00074 0.77271 H 7 0.18755 0.00000 0.80959 0.00286 0.81245 C 8 -0.69122 1.99999 4.68277 0.00845 6.69122 H 9 0.23182 0.00000 0.76734 0.00084 0.76818 H 10 0.23531 0.00000 0.76304 0.00165 0.76469 H 11 0.22484 0.00000 0.77438 0.00078 0.77516 H 12 0.19229 0.00000 0.80441 0.00330 0.80771 H 13 0.22820 0.00000 0.77049 0.00131 0.77180 ==================================================================== * Total * 0.00000 7.99998 25.93347 0.06655 34.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 25.93347 ( 99.7441% of 26) Natural Minimal Basis 33.93345 ( 99.8043% of 34) Natural Rydberg Basis 0.06655 ( 0.1957% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.22)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.36)2p( 4.32)3p( 0.01)3d( 0.01) H 3 1s( 0.62) C 4 [core]2s( 1.09)2p( 3.37)3p( 0.01)3d( 0.01) H 5 1s( 0.78) H 6 1s( 0.77) H 7 1s( 0.81) C 8 [core]2s( 1.11)2p( 3.57) H 9 1s( 0.77) H 10 1s( 0.76) H 11 1s( 0.77) H 12 1s( 0.80) H 13 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.79547 0.20453 4 12 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 25.79549 ( 99.213% of 26) ================== ============================= Total Lewis 33.79547 ( 99.398% of 34) ----------------------------------------------------- Valence non-Lewis 0.16623 ( 0.489% of 34) Rydberg non-Lewis 0.03829 ( 0.113% of 34) ================== ============================= Total non-Lewis 0.20453 ( 0.602% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.92083) LP ( 1) N 2 s( 18.45%)p 4.42( 81.47%)d 0.00( 0.08%) 0.0000 0.4295 0.0056 0.0015 -0.1428 0.0079 -0.1402 0.0072 -0.8797 0.0277 -0.0013 -0.0080 -0.0073 0.0000 -0.0256 6. (1.98985) BD ( 1) C 1- N 2 ( 40.05%) 0.6329* C 1 s( 24.23%)p 3.12( 75.65%)d 0.00( 0.12%) 0.0000 0.4915 -0.0270 -0.0003 0.7726 0.0246 -0.0657 0.0193 -0.3920 -0.0236 -0.0031 -0.0245 0.0016 0.0229 -0.0071 ( 59.95%) 0.7743* N 2 s( 30.12%)p 2.32( 69.78%)d 0.00( 0.10%) 0.0000 0.5488 -0.0027 -0.0019 -0.7415 -0.0161 0.0404 0.0113 0.3819 -0.0069 -0.0033 -0.0298 0.0001 0.0092 0.0008 7. (1.99146) BD ( 1) C 1- C 8 ( 50.02%) 0.7073* C 1 s( 28.08%)p 2.56( 71.86%)d 0.00( 0.05%) 0.0000 0.5299 -0.0096 -0.0018 -0.5078 -0.0136 -0.6384 0.0016 -0.2303 0.0003 0.0171 0.0074 0.0077 -0.0051 -0.0094 ( 49.98%) 0.7069* C 8 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) 0.0000 0.5321 -0.0116 -0.0031 0.5285 0.0014 0.6207 0.0089 0.2270 0.0059 0.0181 0.0071 0.0081 -0.0025 -0.0091 8. (1.98894) BD ( 1) C 1- H 12 ( 60.60%) 0.7785* C 1 s( 24.22%)p 3.12( 75.68%)d 0.00( 0.09%) 0.0000 0.4919 0.0173 0.0009 0.1243 -0.0086 -0.0016 0.0161 0.8608 -0.0104 0.0000 0.0054 -0.0001 -0.0007 0.0303 ( 39.40%) 0.6277* H 12 s(100.00%) 1.0000 0.0087 9. (1.98190) BD ( 1) C 1- H 13 ( 61.50%) 0.7842* C 1 s( 23.54%)p 3.24( 76.36%)d 0.00( 0.10%) 0.0000 0.4852 0.0082 0.0012 -0.3559 0.0105 0.7658 -0.0117 -0.2238 0.0133 -0.0182 0.0067 -0.0127 -0.0166 -0.0122 ( 38.50%) 0.6205* H 13 s(100.00%) 1.0000 0.0021 10. (1.98164) BD ( 1) N 2- H 3 ( 69.16%) 0.8316* N 2 s( 22.06%)p 3.53( 77.79%)d 0.01( 0.15%) 0.0000 0.4697 0.0007 0.0018 0.4095 0.0063 0.7797 0.0145 0.0383 -0.0239 0.0219 0.0097 0.0193 -0.0133 -0.0181 ( 30.84%) 0.5554* H 3 s(100.00%) 1.0000 -0.0044 11. (1.99301) BD ( 1) N 2- C 4 ( 59.71%) 0.7727* N 2 s( 29.29%)p 2.41( 70.61%)d 0.00( 0.10%) 0.0000 0.5412 -0.0071 -0.0018 0.5096 0.0198 -0.6069 -0.0133 0.2781 -0.0114 -0.0143 0.0164 -0.0227 0.0007 -0.0055 ( 40.29%) 0.6347* C 4 s( 25.24%)p 2.96( 74.63%)d 0.00( 0.12%) 0.0000 0.5016 -0.0293 -0.0011 -0.5272 -0.0086 0.6222 0.0288 -0.2821 -0.0294 -0.0260 0.0122 -0.0150 -0.0043 -0.0122 12. (1.99118) BD ( 1) C 4- H 5 ( 61.26%) 0.7827* C 4 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0000 0.4983 0.0068 0.0002 -0.3361 0.0145 -0.7742 0.0014 -0.1955 0.0002 0.0181 0.0037 0.0110 -0.0165 -0.0130 ( 38.74%) 0.6224* H 5 s(100.00%) 1.0000 0.0020 13. (1.99050) BD ( 1) C 4- H 6 ( 61.40%) 0.7836* C 4 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) 0.0000 0.4969 0.0013 0.0007 0.7728 -0.0104 0.0810 -0.0070 -0.3849 0.0068 0.0056 -0.0216 -0.0019 0.0197 -0.0059 ( 38.60%) 0.6213* H 6 s(100.00%) 1.0000 0.0008 14. (1.99718) BD ( 1) C 4- H 7 ( 60.35%) 0.7769* C 4 s( 25.31%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 0.5029 0.0109 0.0001 0.0964 0.0128 0.0656 -0.0098 0.8556 -0.0055 0.0012 0.0069 0.0021 0.0009 0.0295 ( 39.65%) 0.6297* H 7 s(100.00%) 1.0000 0.0077 15. (1.98765) BD ( 1) C 8- H 9 ( 61.53%) 0.7844* C 8 s( 23.75%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 0.4873 0.0021 0.0010 -0.7784 -0.0005 0.1068 -0.0107 0.3797 -0.0073 -0.0062 -0.0209 0.0036 0.0188 -0.0058 ( 38.47%) 0.6202* H 9 s(100.00%) 1.0000 0.0002 16. (1.99068) BD ( 1) C 8- H 10 ( 61.93%) 0.7869* C 8 s( 24.06%)p 3.15( 75.86%)d 0.00( 0.08%) 0.0000 0.4905 0.0038 0.0009 -0.1151 -0.0068 -0.0063 -0.0095 -0.8632 0.0041 0.0004 0.0060 -0.0004 0.0003 0.0282 ( 38.07%) 0.6170* H 10 s(100.00%) 1.0000 0.0021 17. (1.99067) BD ( 1) C 8- H 11 ( 61.34%) 0.7832* C 8 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 0.4885 0.0032 0.0009 0.3166 -0.0136 -0.7759 -0.0045 0.2408 -0.0053 -0.0163 0.0058 -0.0133 -0.0162 -0.0115 ( 38.66%) 0.6218* H 11 s(100.00%) 1.0000 0.0008 ---------------- non-Lewis ---------------------------------------------------- 18. (0.01758) BD*( 1) C 1- N 2 ( 59.95%) 0.7743* C 1 s( 24.23%)p 3.12( 75.65%)d 0.00( 0.12%) 0.0000 0.4915 -0.0270 -0.0003 0.7726 0.0246 -0.0657 0.0193 -0.3920 -0.0236 -0.0031 -0.0245 0.0016 0.0229 -0.0071 ( 40.05%) -0.6329* N 2 s( 30.12%)p 2.32( 69.78%)d 0.00( 0.10%) 0.0000 0.5488 -0.0027 -0.0019 -0.7415 -0.0161 0.0404 0.0113 0.3819 -0.0069 -0.0033 -0.0298 0.0001 0.0092 0.0008 19. (0.01458) BD*( 1) C 1- C 8 ( 49.98%) 0.7069* C 1 s( 28.08%)p 2.56( 71.86%)d 0.00( 0.05%) 0.0000 -0.5299 0.0096 0.0018 0.5078 0.0136 0.6384 -0.0016 0.2303 -0.0003 -0.0171 -0.0074 -0.0077 0.0051 0.0094 ( 50.02%) -0.7073* C 8 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) 0.0000 -0.5321 0.0116 0.0031 -0.5285 -0.0014 -0.6207 -0.0089 -0.2270 -0.0059 -0.0181 -0.0071 -0.0081 0.0025 0.0091 20. (0.03420) BD*( 1) C 1- H 12 ( 39.40%) 0.6277* C 1 s( 24.22%)p 3.12( 75.68%)d 0.00( 0.09%) 0.0000 -0.4919 -0.0173 -0.0009 -0.1243 0.0086 0.0016 -0.0161 -0.8608 0.0104 0.0000 -0.0054 0.0001 0.0007 -0.0303 ( 60.60%) -0.7785* H 12 s(100.00%) -1.0000 -0.0087 21. (0.01199) BD*( 1) C 1- H 13 ( 38.50%) 0.6205* C 1 s( 23.54%)p 3.24( 76.36%)d 0.00( 0.10%) 0.0000 -0.4852 -0.0082 -0.0012 0.3559 -0.0105 -0.7658 0.0117 0.2238 -0.0133 0.0182 -0.0067 0.0127 0.0166 0.0122 ( 61.50%) -0.7842* H 13 s(100.00%) -1.0000 -0.0021 22. (0.01170) BD*( 1) N 2- H 3 ( 30.84%) 0.5554* N 2 s( 22.06%)p 3.53( 77.79%)d 0.01( 0.15%) 0.0000 -0.4697 -0.0007 -0.0018 -0.4095 -0.0063 -0.7797 -0.0145 -0.0383 0.0239 -0.0219 -0.0097 -0.0193 0.0133 0.0181 ( 69.16%) -0.8316* H 3 s(100.00%) -1.0000 0.0044 23. (0.00744) BD*( 1) N 2- C 4 ( 40.29%) 0.6347* N 2 s( 29.29%)p 2.41( 70.61%)d 0.00( 0.10%) 0.0000 -0.5412 0.0071 0.0018 -0.5096 -0.0198 0.6069 0.0133 -0.2781 0.0114 0.0143 -0.0164 0.0227 -0.0007 0.0055 ( 59.71%) -0.7727* C 4 s( 25.24%)p 2.96( 74.63%)d 0.00( 0.12%) 0.0000 -0.5016 0.0293 0.0011 0.5272 0.0086 -0.6222 -0.0288 0.2821 0.0294 0.0260 -0.0122 0.0150 0.0043 0.0122 24. (0.01288) BD*( 1) C 4- H 5 ( 38.74%) 0.6224* C 4 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0000 -0.4983 -0.0068 -0.0002 0.3361 -0.0145 0.7742 -0.0014 0.1955 -0.0002 -0.0181 -0.0037 -0.0110 0.0165 0.0130 ( 61.26%) -0.7827* H 5 s(100.00%) -1.0000 -0.0020 25. (0.00600) BD*( 1) C 4- H 6 ( 38.60%) 0.6213* C 4 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) 0.0000 -0.4969 -0.0013 -0.0007 -0.7728 0.0104 -0.0810 0.0070 0.3849 -0.0068 -0.0056 0.0216 0.0019 -0.0197 0.0059 ( 61.40%) -0.7836* H 6 s(100.00%) -1.0000 -0.0008 26. (0.02931) BD*( 1) C 4- H 7 ( 39.65%) 0.6297* C 4 s( 25.31%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 -0.5029 -0.0109 -0.0001 -0.0964 -0.0128 -0.0656 0.0098 -0.8556 0.0055 -0.0012 -0.0069 -0.0021 -0.0009 -0.0295 ( 60.35%) -0.7769* H 7 s(100.00%) -1.0000 -0.0077 27. (0.00445) BD*( 1) C 8- H 9 ( 38.47%) 0.6202* C 8 s( 23.75%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 -0.4873 -0.0021 -0.0010 0.7784 0.0005 -0.1068 0.0107 -0.3797 0.0073 0.0062 0.0209 -0.0036 -0.0188 0.0058 ( 61.53%) -0.7844* H 9 s(100.00%) -1.0000 -0.0002 28. (0.00829) BD*( 1) C 8- H 10 ( 38.07%) 0.6170* C 8 s( 24.06%)p 3.15( 75.86%)d 0.00( 0.08%) 0.0000 -0.4905 -0.0038 -0.0009 0.1151 0.0068 0.0063 0.0095 0.8632 -0.0041 -0.0004 -0.0060 0.0004 -0.0003 -0.0282 ( 61.93%) -0.7869* H 10 s(100.00%) -1.0000 -0.0021 29. (0.00783) BD*( 1) C 8- H 11 ( 38.66%) 0.6218* C 8 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0032 -0.0009 -0.3166 0.0136 0.7759 0.0045 -0.2408 0.0053 0.0163 -0.0058 0.0133 0.0162 0.0115 ( 61.34%) -0.7832* H 11 s(100.00%) -1.0000 -0.0008 30. (0.00396) RY ( 1) C 1 s( 2.98%)p28.95( 86.22%)d 3.63( 10.80%) 0.0000 -0.0114 0.1694 -0.0307 -0.0240 -0.2979 0.0229 0.6132 -0.0237 -0.6292 0.1676 -0.0892 0.0457 0.0729 0.2540 31. (0.00153) RY ( 2) C 1 s( 25.34%)p 0.57( 14.48%)d 2.38( 60.18%) 0.0000 0.0048 0.5003 0.0552 0.0096 -0.0102 -0.0164 0.0551 -0.0273 0.3749 -0.2167 -0.4144 0.0492 -0.3091 0.5340 32. (0.00124) RY ( 3) C 1 s( 4.10%)p17.57( 72.08%)d 5.81( 23.82%) 0.0000 -0.0011 0.1855 -0.0814 -0.0047 0.3276 -0.0134 -0.4761 -0.0042 -0.6218 -0.3599 0.1268 0.1902 -0.1768 0.1586 33. (0.00038) RY ( 4) C 1 s( 25.88%)p 2.39( 61.85%)d 0.47( 12.28%) 0.0000 0.0122 0.4550 -0.2271 0.0392 -0.6965 0.0024 -0.3627 -0.0140 0.0121 0.1337 0.1791 0.0538 -0.0859 -0.2500 34. (0.00031) RY ( 5) C 1 s( 1.28%)p 7.17( 9.15%)d70.20( 89.57%) 0.0000 -0.0016 0.1045 0.0429 0.0219 0.2684 -0.0032 0.1354 -0.0023 -0.0253 0.4812 0.2522 -0.1416 -0.7516 -0.1250 35. (0.00024) RY ( 6) C 1 s( 5.01%)p 1.59( 7.98%)d17.38( 87.02%) 0.0000 0.0025 -0.0804 0.2088 0.0174 -0.1258 0.0047 0.1352 -0.0219 0.2118 -0.1105 0.7400 0.4013 0.0112 0.3863 36. (0.00012) RY ( 7) C 1 s( 27.24%)p 1.03( 27.96%)d 1.64( 44.80%) 0.0000 -0.0026 0.5099 -0.1112 -0.0009 0.3001 -0.0160 0.4217 0.0045 0.1072 -0.3623 0.1913 0.0832 0.1441 -0.5024 37. (0.00001) RY ( 8) C 1 s( 23.19%)p 0.53( 12.27%)d 2.78( 64.53%) 38. (0.00000) RY ( 9) C 1 s( 3.77%)p 1.33( 5.03%)d24.16( 91.19%) 39. (0.00000) RY (10) C 1 s( 81.13%)p 0.04( 3.42%)d 0.19( 15.45%) 40. (0.00446) RY ( 1) N 2 s( 6.64%)p13.56( 90.07%)d 0.49( 3.29%) 0.0000 0.0063 0.2576 -0.0055 0.0108 0.2992 0.0115 0.3560 0.0281 0.8267 -0.0451 -0.0056 -0.0274 0.0144 0.1727 41. (0.00121) RY ( 2) N 2 s( 7.44%)p 9.27( 68.97%)d 3.17( 23.59%) 0.0000 0.0141 0.2718 -0.0185 0.0011 -0.3350 0.0058 -0.6839 0.0063 0.3312 0.4048 0.0347 -0.1175 -0.2155 0.1026 42. (0.00049) RY ( 3) N 2 s( 3.55%)p20.90( 74.17%)d 6.28( 22.29%) 0.0000 -0.0037 0.1883 0.0013 -0.0074 0.7478 0.0033 -0.3937 -0.0014 -0.1654 0.0961 -0.4045 0.1832 0.1135 0.0594 43. (0.00031) RY ( 4) N 2 s( 71.61%)p 0.23( 16.60%)d 0.16( 11.79%) 0.0000 -0.0040 0.8427 -0.0768 -0.0002 -0.0946 -0.0100 0.2265 -0.0019 -0.3250 -0.1626 -0.0339 -0.0863 -0.2852 -0.0391 44. (0.00018) RY ( 5) N 2 s( 7.75%)p 0.21( 1.65%)d11.69( 90.60%) 0.0000 -0.0002 0.2683 -0.0744 0.0040 -0.0754 0.0039 0.0616 -0.0021 -0.0834 0.3081 0.1692 -0.2221 0.8559 -0.0203 45. (0.00006) RY ( 6) N 2 s( 0.90%)p24.31( 21.95%)d85.44( 77.15%) 46. (0.00001) RY ( 7) N 2 s( 26.06%)p 0.61( 15.92%)d 2.23( 58.02%) 47. (0.00001) RY ( 8) N 2 s( 19.97%)p 0.07( 1.40%)d 3.94( 78.64%) 48. (0.00000) RY ( 9) N 2 s( 44.50%)p 0.14( 6.21%)d 1.11( 49.29%) 49. (0.00000) RY (10) N 2 s( 11.65%)p 0.29( 3.42%)d 7.29( 84.94%) 50. (0.00212) RY ( 1) H 3 s(100.00%) 0.0044 1.0000 51. (0.00268) RY ( 1) C 4 s( 9.25%)p 7.57( 70.06%)d 2.24( 20.69%) 0.0000 -0.0076 0.3034 -0.0195 0.0159 0.7465 0.0104 0.0581 -0.0248 -0.3729 0.1044 0.2384 -0.2354 -0.1507 0.2471 52. (0.00123) RY ( 2) C 4 s( 1.83%)p13.33( 24.37%)d40.37( 73.80%) 0.0000 0.0064 0.1200 0.0619 -0.0221 -0.1946 -0.0060 -0.4137 -0.0221 0.1835 -0.0191 0.3889 -0.3106 0.5172 0.4716 53. (0.00103) RY ( 3) C 4 s( 1.96%)p47.92( 94.10%)d 2.00( 3.93%) 0.0000 0.0107 -0.0057 0.1396 -0.0146 0.4108 0.0288 0.0134 -0.0074 0.8781 0.1412 -0.0456 0.0138 -0.1298 0.0166 54. (0.00021) RY ( 4) C 4 s( 34.70%)p 0.36( 12.55%)d 1.52( 52.75%) 0.0000 0.0049 0.5583 -0.1877 -0.0216 0.2139 0.0160 -0.2790 -0.0035 0.0340 -0.3134 -0.1909 0.3831 0.3848 -0.3131 55. (0.00004) RY ( 5) C 4 s( 0.00%)p 1.00( 56.07%)d 0.78( 43.92%) 56. (0.00001) RY ( 6) C 4 s( 10.37%)p 0.71( 7.33%)d 7.94( 82.30%) 57. (0.00000) RY ( 7) C 4 s( 16.60%)p 0.39( 6.44%)d 4.64( 76.96%) 58. (0.00000) RY ( 8) C 4 s( 40.92%)p 0.61( 24.84%)d 0.84( 34.24%) 59. (0.00000) RY ( 9) C 4 s( 54.09%)p 0.03( 1.39%)d 0.82( 44.51%) 60. (0.00000) RY (10) C 4 s( 30.21%)p 0.11( 3.31%)d 2.20( 66.48%) 61. (0.00098) RY ( 1) H 5 s(100.00%) -0.0020 1.0000 62. (0.00074) RY ( 1) H 6 s(100.00%) -0.0008 1.0000 63. (0.00291) RY ( 1) H 7 s(100.00%) -0.0077 1.0000 64. (0.00215) RY ( 1) C 8 s( 4.53%)p19.87( 90.08%)d 1.19( 5.39%) 0.0000 -0.0054 0.2128 -0.0030 -0.0099 -0.7953 0.0078 0.1691 0.0098 0.4893 -0.0364 0.1010 0.0872 -0.1554 0.1031 65. (0.00129) RY ( 2) C 8 s( 0.26%)p99.99( 80.75%)d72.94( 18.99%) 0.0000 -0.0004 0.0507 -0.0056 0.0076 0.3044 -0.0107 -0.5581 0.0152 0.6348 0.0606 0.1682 0.1701 0.2588 0.2491 66. (0.00024) RY ( 3) C 8 s( 76.92%)p 0.13( 9.77%)d 0.17( 13.31%) 0.0000 -0.0001 0.8616 -0.1636 0.0055 0.0113 0.0082 -0.2511 -0.0045 -0.1854 0.2086 0.0216 -0.0838 -0.0041 -0.2865 67. (0.00012) RY ( 4) C 8 s( 13.28%)p 6.38( 84.76%)d 0.15( 1.96%) 0.0000 -0.0104 -0.2389 0.2750 0.0093 -0.4407 0.0147 -0.7335 0.0011 -0.3393 -0.0252 -0.0491 -0.1188 -0.0464 -0.0165 68. (0.00008) RY ( 5) C 8 s( 0.57%)p11.99( 6.88%)d99.99( 92.55%) 69. (0.00001) RY ( 6) C 8 s( 7.13%)p 1.05( 7.51%)d11.98( 85.36%) 70. (0.00000) RY ( 7) C 8 s( 2.17%)p 3.53( 7.65%)d41.59( 90.18%) 71. (0.00000) RY ( 8) C 8 s( 0.33%)p10.96( 3.58%)d99.99( 96.09%) 72. (0.00000) RY ( 9) C 8 s( 55.04%)p 0.11( 5.87%)d 0.71( 39.09%) 73. (0.00000) RY (10) C 8 s( 39.78%)p 0.09( 3.47%)d 1.43( 56.76%) 74. (0.00084) RY ( 1) H 9 s(100.00%) -0.0002 1.0000 75. (0.00166) RY ( 1) H 10 s(100.00%) -0.0021 1.0000 76. (0.00078) RY ( 1) H 11 s(100.00%) -0.0008 1.0000 77. (0.00336) RY ( 1) H 12 s(100.00%) -0.0087 1.0000 78. (0.00131) RY ( 1) H 13 s(100.00%) -0.0021 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) N 2 -- -- 166.7 225.0 -- -- -- -- 8. BD ( 1) C 1- H 12 5.8 2.4 7.4 2.3 1.6 -- -- -- 10. BD ( 1) N 2- H 3 85.1 62.3 86.7 62.2 1.6 -- -- -- 14. BD ( 1) C 4- H 7 8.2 13.9 8.0 26.3 1.7 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) N 2 19. BD*( 1) C 1- C 8 2.22 0.65 0.034 5. LP ( 1) N 2 20. BD*( 1) C 1- H 12 7.68 0.69 0.065 5. LP ( 1) N 2 24. BD*( 1) C 4- H 5 1.84 0.71 0.032 5. LP ( 1) N 2 25. BD*( 1) C 4- H 6 0.62 0.72 0.019 5. LP ( 1) N 2 26. BD*( 1) C 4- H 7 8.16 0.69 0.067 5. LP ( 1) N 2 31. RY ( 2) C 1 1.04 1.92 0.040 5. LP ( 1) N 2 51. RY ( 1) C 4 0.65 1.34 0.026 5. LP ( 1) N 2 52. RY ( 2) C 4 0.83 1.98 0.036 6. BD ( 1) C 1- N 2 25. BD*( 1) C 4- H 6 1.30 1.06 0.033 6. BD ( 1) C 1- N 2 27. BD*( 1) C 8- H 9 1.15 1.06 0.031 6. BD ( 1) C 1- N 2 51. RY ( 1) C 4 1.00 1.69 0.037 6. BD ( 1) C 1- N 2 64. RY ( 1) C 8 0.81 1.43 0.030 7. BD ( 1) C 1- C 8 22. BD*( 1) N 2- H 3 1.57 0.98 0.035 7. BD ( 1) C 1- C 8 40. RY ( 1) N 2 1.02 1.43 0.034 8. BD ( 1) C 1- H 12 28. BD*( 1) C 8- H 10 2.61 0.93 0.044 8. BD ( 1) C 1- H 12 40. RY ( 1) N 2 0.62 1.38 0.026 9. BD ( 1) C 1- H 13 23. BD*( 1) N 2- C 4 3.33 0.84 0.047 9. BD ( 1) C 1- H 13 29. BD*( 1) C 8- H 11 2.80 0.92 0.045 9. BD ( 1) C 1- H 13 65. RY ( 2) C 8 0.61 1.42 0.026 10. BD ( 1) N 2- H 3 19. BD*( 1) C 1- C 8 3.04 0.95 0.048 10. BD ( 1) N 2- H 3 24. BD*( 1) C 4- H 5 2.74 1.01 0.047 10. BD ( 1) N 2- H 3 32. RY ( 3) C 1 0.71 1.58 0.030 10. BD ( 1) N 2- H 3 53. RY ( 3) C 4 0.67 1.28 0.026 11. BD ( 1) N 2- C 4 21. BD*( 1) C 1- H 13 1.18 1.07 0.032 11. BD ( 1) N 2- C 4 30. RY ( 1) C 1 1.91 1.69 0.051 12. BD ( 1) C 4- H 5 22. BD*( 1) N 2- H 3 2.46 0.94 0.043 12. BD ( 1) C 4- H 5 40. RY ( 1) N 2 0.66 1.39 0.027 13. BD ( 1) C 4- H 6 18. BD*( 1) C 1- N 2 3.16 0.84 0.046 14. BD ( 1) C 4- H 7 40. RY ( 1) N 2 0.70 1.39 0.028 15. BD ( 1) C 8- H 9 18. BD*( 1) C 1- N 2 3.64 0.83 0.049 15. BD ( 1) C 8- H 9 32. RY ( 3) C 1 0.50 1.49 0.024 16. BD ( 1) C 8- H 10 20. BD*( 1) C 1- H 12 2.46 0.89 0.042 17. BD ( 1) C 8- H 11 21. BD*( 1) C 1- H 13 2.26 0.92 0.041 17. BD ( 1) C 8- H 11 30. RY ( 1) C 1 0.52 1.54 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H9N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.20220 2. CR ( 1) N 2 2.00000 -14.31147 3. CR ( 1) C 4 1.99999 -10.19624 4. CR ( 1) C 8 1.99999 -10.16798 5. LP ( 1) N 2 1.92083 -0.25209 26(v),20(v),19(v),24(v) 31(v),52(v),51(v),25(v) 6. BD ( 1) C 1- N 2 1.98985 -0.60048 25(v),27(v),51(v),64(v) 7. BD ( 1) C 1- C 8 1.99146 -0.50848 22(v),40(v) 8. BD ( 1) C 1- H 12 1.98894 -0.45774 28(v),40(v) 9. BD ( 1) C 1- H 13 1.98190 -0.46042 23(v),29(v),65(v) 10. BD ( 1) N 2- H 3 1.98164 -0.55041 19(v),24(v),32(v),53(v) 11. BD ( 1) N 2- C 4 1.99301 -0.60319 30(v),21(v) 12. BD ( 1) C 4- H 5 1.99118 -0.46592 22(v),40(v) 13. BD ( 1) C 4- H 6 1.99050 -0.46795 18(v) 14. BD ( 1) C 4- H 7 1.99718 -0.46531 40(v) 15. BD ( 1) C 8- H 9 1.98765 -0.45567 18(v),32(v) 16. BD ( 1) C 8- H 10 1.99068 -0.45145 20(v) 17. BD ( 1) C 8- H 11 1.99067 -0.45630 21(v),30(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) C 1- N 2 0.01758 0.37701 19. BD*( 1) C 1- C 8 0.01458 0.39761 20. BD*( 1) C 1- H 12 0.03420 0.44083 21. BD*( 1) C 1- H 13 0.01199 0.46462 22. BD*( 1) N 2- H 3 0.01170 0.47266 23. BD*( 1) N 2- C 4 0.00744 0.37865 24. BD*( 1) C 4- H 5 0.01288 0.46271 25. BD*( 1) C 4- H 6 0.00600 0.46387 26. BD*( 1) C 4- H 7 0.02931 0.43744 27. BD*( 1) C 8- H 9 0.00445 0.46222 28. BD*( 1) C 8- H 10 0.00829 0.46945 29. BD*( 1) C 8- H 11 0.00783 0.46258 30. RY ( 1) C 1 0.00396 1.08845 31. RY ( 2) C 1 0.00153 1.66623 32. RY ( 3) C 1 0.00124 1.03115 33. RY ( 4) C 1 0.00038 1.08048 34. RY ( 5) C 1 0.00031 2.05901 35. RY ( 6) C 1 0.00024 2.03828 36. RY ( 7) C 1 0.00012 1.50400 37. RY ( 8) C 1 0.00001 2.09856 38. RY ( 9) C 1 0.00000 2.06827 39. RY (10) C 1 0.00000 3.57710 40. RY ( 1) N 2 0.00446 0.92472 41. RY ( 2) N 2 0.00121 1.33787 42. RY ( 3) N 2 0.00049 1.39878 43. RY ( 4) N 2 0.00031 1.70366 44. RY ( 5) N 2 0.00018 1.97516 45. RY ( 6) N 2 0.00006 1.92053 46. RY ( 7) N 2 0.00001 2.31153 47. RY ( 8) N 2 0.00001 2.23765 48. RY ( 9) N 2 0.00000 2.79629 49. RY (10) N 2 0.00000 2.18561 50. RY ( 1) H 3 0.00212 0.66564 51. RY ( 1) C 4 0.00268 1.09041 52. RY ( 2) C 4 0.00123 1.72799 53. RY ( 3) C 4 0.00103 0.73429 54. RY ( 4) C 4 0.00021 1.61885 55. RY ( 5) C 4 0.00004 1.20722 56. RY ( 6) C 4 0.00001 1.92196 57. RY ( 7) C 4 0.00000 2.23619 58. RY ( 8) C 4 0.00000 1.41794 59. RY ( 9) C 4 0.00000 3.17065 60. RY (10) C 4 0.00000 2.45164 61. RY ( 1) H 5 0.00098 0.69028 62. RY ( 1) H 6 0.00074 0.63942 63. RY ( 1) H 7 0.00291 0.67048 64. RY ( 1) C 8 0.00215 0.83060 65. RY ( 2) C 8 0.00129 0.96195 66. RY ( 3) C 8 0.00024 1.48173 67. RY ( 4) C 8 0.00012 0.90617 68. RY ( 5) C 8 0.00008 2.00543 69. RY ( 6) C 8 0.00001 1.84861 70. RY ( 7) C 8 0.00000 1.96451 71. RY ( 8) C 8 0.00000 1.94425 72. RY ( 9) C 8 0.00000 3.20199 73. RY (10) C 8 0.00000 2.48929 74. RY ( 1) H 9 0.00084 0.66366 75. RY ( 1) H 10 0.00166 0.66841 76. RY ( 1) H 11 0.00078 0.70159 77. RY ( 1) H 12 0.00336 0.67610 78. RY ( 1) H 13 0.00131 0.64575 ------------------------------- Total Lewis 33.79547 ( 99.3985%) Valence non-Lewis 0.16623 ( 0.4889%) Rydberg non-Lewis 0.03829 ( 0.1126%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 END BOND S 1 2 S 1 8 S 1 12 S 1 13 S 2 3 S 2 4 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05133171 1 1 0 18 0 1.000 1.000 2 17/17 0.04935176 17 30 0 0 0 0.083 0.049 QPNRT(17/17): D(0)=0.05133171; D(w)=0.04935176; dbmax=0.083; dbrms=0.049 Timing(sec): search=0.14; Gram matrix=0.01; minimize=0.00; other=0.17 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 1 0 0 0 1 1 2. N 1 1 1 1 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 4. C 0 1 0 0 1 1 1 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 8. C 1 0 0 0 0 0 0 0 1 1 1 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 73.29 2 4.29 N 2- C 4, ( C 4- H 7), ( N 2), H 7 3 3.04 C 1- N 2, ( C 1- H 12), ( N 2), H 12 4 2.20 C 1- C 8, ( C 1- H 12), ( C 8- H 10), H 10 5 2.20 ( C 1- N 2), N 2- C 4, ( C 4- H 6), C 1 6 1.81 ( N 2- H 3), N 2- C 4, ( C 4- H 5), H 5 7 1.77 C 1- C 8, ( C 1- H 13), ( C 8- H 11), H 11 8 1.68 C 1- C 8, ( C 1- H 13), ( C 8- H 11), H 13 9 1.68 C 1- N 2, ( C 1- H 13), ( N 2- C 4), C 4 10 1.51 ( N 2- H 3), N 2- C 4, ( C 4- H 5), H 3 11 1.30 ( C 1- N 2), N 2- C 4, ( C 4- H 6), H 6 12 1.22 ( C 1- N 2), C 1- C 8, ( C 8- H 9), N 2 13 1.15 C 1- C 8, ( C 1- H 12), ( C 8- H 10), H 12 14 1.13 C 1- N 2, ( C 1- H 13), ( N 2- C 4), H 13 15 1.09 C 1- N 2, ( C 1- C 8), ( N 2- H 3), C 8 16 0.40 C 1- N 2, ( C 1- C 8), ( N 2- H 3), H 3 17 0.24 ( C 1- N 2), C 1- C 8, ( C 8- H 9), H 9 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0220 1.0238 0.0000 0.0000 0.0000 0.0000 0.0000 1.0677 0.0000 c --- 0.7904 0.0000 0.0000 0.0000 0.0000 0.0000 1.0515 0.0000 i --- 0.2334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.0000 2. N t 1.0238 0.9389 0.9519 1.0831 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7904 --- 0.5868 0.8329 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2334 --- 0.3651 0.2501 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9519 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5868 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3651 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 1.0831 0.0000 0.0168 0.9668 0.9650 0.9571 0.0000 0.0000 c 0.0000 0.8329 0.0000 --- 0.7491 0.7449 0.7589 0.0000 0.0000 i 0.0000 0.2501 0.0000 --- 0.2178 0.2201 0.1981 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9668 0.0181 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7491 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2178 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9650 0.0000 0.0130 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7449 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2201 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9571 0.0000 0.0000 0.0429 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7589 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1981 0.0000 0.0000 --- 0.0000 0.0000 8. C t 1.0677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.9854 c 1.0515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7581 i 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2273 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9854 0.0024 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7581 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2273 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9664 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7359 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2306 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9655 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7465 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2190 0.0000 12. H t 0.9360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9360 0.9374 c 0.0000 0.0000 0.7376 0.7219 i 0.0000 0.0000 0.1985 0.2155 2. N t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. C t 0.9664 0.9655 0.0000 0.0000 c 0.7359 0.7465 0.0000 0.0000 i 0.2306 0.2190 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0220 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0177 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0419 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0281 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9650 3.3015 0.6635 7.9741 2. N 3.0587 2.2102 0.8486 7.9953 3. H 0.9519 0.5868 0.3651 1.9421 4. C 3.9720 3.0858 0.8861 7.9775 5. H 0.9668 0.7491 0.2178 1.9697 6. H 0.9650 0.7449 0.2201 1.9559 7. H 0.9571 0.7589 0.1981 2.0000 8. C 3.9851 3.2920 0.6930 7.9919 9. H 0.9854 0.7581 0.2273 1.9756 10. H 0.9664 0.7359 0.2306 1.9769 11. H 0.9655 0.7465 0.2190 1.9664 12. H 0.9360 0.7376 0.1985 1.9559 13. H 0.9374 0.7219 0.2155 1.9310 $NRTSTR STR ! Wgt=73.29%; rhoNL=0.20453; D(0)=0.05133 LONE 2 1 END BOND S 1 2 S 1 8 S 1 12 S 1 13 S 2 3 S 2 4 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=4.29%; rhoNL=1.40560; D(0)=0.13429 LONE 7 1 END BOND S 1 2 S 1 8 S 1 12 S 1 13 S 2 3 D 2 4 S 4 5 S 4 6 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=3.04%; rhoNL=1.39685; D(0)=0.13387 LONE 12 1 END BOND D 1 2 S 1 8 S 1 13 S 2 3 S 2 4 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.20%; rhoNL=2.08900; D(0)=0.16369 LONE 2 1 10 1 END BOND S 1 2 D 1 8 S 1 13 S 2 3 S 2 4 S 4 5 S 4 6 S 4 7 S 8 9 S 8 11 END END STR ! Wgt=2.20%; rhoNL=2.07065; D(0)=0.16297 LONE 1 1 2 1 END BOND S 1 8 S 1 12 S 1 13 S 2 3 D 2 4 S 4 5 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.81%; rhoNL=1.96899; D(0)=0.15892 LONE 2 1 5 1 END BOND S 1 2 S 1 8 S 1 12 S 1 13 D 2 4 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.77%; rhoNL=2.07536; D(0)=0.16316 LONE 2 1 11 1 END BOND S 1 2 D 1 8 S 1 12 S 2 3 S 2 4 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 END END STR ! Wgt=1.68%; rhoNL=2.07924; D(0)=0.16331 LONE 2 1 13 1 END BOND S 1 2 D 1 8 S 1 12 S 2 3 S 2 4 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 END END STR ! Wgt=1.68%; rhoNL=2.06797; D(0)=0.16287 LONE 2 1 4 1 END BOND D 1 2 S 1 8 S 1 12 S 2 3 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.51%; rhoNL=2.12902; D(0)=0.16525 LONE 2 1 3 1 END BOND S 1 2 S 1 8 S 1 12 S 1 13 D 2 4 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.30%; rhoNL=2.10580; D(0)=0.16435 LONE 2 1 6 1 END BOND S 1 8 S 1 12 S 1 13 S 2 3 D 2 4 S 4 5 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.22%; rhoNL=1.73312; D(0)=0.14911 LONE 2 2 END BOND D 1 8 S 1 12 S 1 13 S 2 3 S 2 4 S 4 5 S 4 6 S 4 7 S 8 10 S 8 11 END END STR ! Wgt=1.15%; rhoNL=2.04762; D(0)=0.16206 LONE 2 1 12 1 END BOND S 1 2 D 1 8 S 1 13 S 2 3 S 2 4 S 4 5 S 4 6 S 4 7 S 8 9 S 8 11 END END STR ! Wgt=1.13%; rhoNL=2.10463; D(0)=0.16430 LONE 2 1 13 1 END BOND D 1 2 S 1 8 S 1 12 S 2 3 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.09%; rhoNL=1.77591; D(0)=0.15093 LONE 2 1 8 1 END BOND D 1 2 S 1 12 S 1 13 S 2 4 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 END END $END NBO analysis completed in 0.54 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52281370 words (398.88 MB) Maximum scratch memory used by G16NBO was 17928 words (0.14 MB) Opening RunExU unformatted file "/scratch/webmo-13362/417774/Gau-29016.EUF" Read unf file /scratch/webmo-13362/417774/Gau-29016.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H9N (S)-ethylmethylamine NAtoms= 13 NBasis= 78 NBsUse= 78 ICharg= 0 Multip= 1 NE= 34 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 2048 NRI=1 N= 13 Recovered energy= -174.477860500 dipole= 0.116194241738 0.164373802914 0.332088659724 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\30-Sep-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C3H9N (S)-ethylmethylamine\\0,1\C\N,1,1.464836553\H,2,1.01748937,1,108 .5089172\C,2,1.459247084,1,114.0581157,3,121.076904,0\H,4,1.095278841, 2,110.1367411,1,69.08780013,0\H,4,1.095049841,2,109.2863655,1,-173.297 1249,0\H,4,1.10743244,2,114.1547767,1,-51.94892443,0\C,1,1.529841552,2 ,112.3288219,3,163.4844372,0\H,8,1.096098546,1,110.4284872,2,-176.0356 804,0\H,8,1.094991905,1,110.2889655,2,-55.88150826,0\H,8,1.095677776,1 ,111.8620461,2,64.37944238,0\H,1,1.108666015,2,112.306976,3,-73.037366 1,0\H,1,1.096913968,2,107.2588624,3,43.9125634,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-174.4778605\RMSD=2.715e-09\Dipole=0.2607538,0.28071 36,-0.0633251\Quadrupole=1.0603383,-1.1144456,0.0541073,-0.3462744,0.4 999664,1.0790485\PG=C01 [X(C3H9N1)]\\@ The archive entry for this job was punched. THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 32.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:53:42 2019.