Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379140/Gau-20022.inp" -scrdir="/scratch/webmo-13362/379140/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20023. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; --------------------- C3H9N isopropyl amine --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 N 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.53074 B2 1.53074 B3 1.09751 B4 1.09584 B5 1.09571 B6 1.47197 B7 1.01986 B8 1.01986 B9 1.10704 B10 1.09584 B11 1.09751 B12 1.09571 A1 111.50297 A2 111.15564 A3 110.95327 A4 110.19294 A5 108.71768 A6 109.57575 A7 109.57575 A8 107.77345 A9 110.95327 A10 111.15564 A11 110.19294 D1 -179.62584 D2 -59.80222 D3 60.73653 D4 119.84526 D5 177.12208 D6 61.31512 D7 -118.0877 D8 59.80222 D9 179.62584 D10 -60.73653 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.530736 3 6 0 1.424195 0.000000 2.091826 4 1 0 1.417550 -0.006684 3.189293 5 1 0 1.977479 -0.884499 1.756552 6 1 0 1.960349 0.897121 1.762761 7 7 0 -0.693795 1.209218 2.003098 8 1 0 -0.743436 1.198793 3.021698 9 1 0 -1.659695 1.198793 1.675916 10 1 0 -0.496343 -0.930048 1.868665 11 1 0 0.514745 -0.884499 -0.391880 12 1 0 -1.023517 -0.006684 -0.396093 13 1 0 0.502689 0.897121 -0.378219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530736 0.000000 3 C 2.530626 1.530736 0.000000 4 H 3.490141 2.181812 1.097507 0.000000 5 H 2.788949 2.178016 1.095843 1.771109 0.000000 6 H 2.784802 2.168324 1.095706 1.773834 1.781713 7 N 2.440483 1.471966 2.440483 2.709843 3.402960 8 H 3.334735 2.052503 2.645824 2.480145 3.652954 9 H 2.645824 2.052503 3.334735 3.634957 4.192331 10 H 2.145520 1.107042 2.145520 2.501928 2.476780 11 H 1.095843 2.178016 2.788949 3.796106 2.599106 12 H 1.097507 2.181812 3.490141 4.337488 3.796106 13 H 1.095706 2.168324 2.784802 3.792225 3.147447 6 7 8 9 10 6 H 0.000000 7 N 2.683215 0.000000 8 H 2.997729 1.019862 0.000000 9 H 3.633630 1.019862 1.628084 0.000000 10 H 3.063510 2.152561 2.433619 2.433619 0.000000 11 H 3.147447 3.402960 4.192331 3.652954 2.476780 12 H 3.792225 2.709843 3.634957 2.480145 2.501928 13 H 2.590090 2.683215 3.633630 2.997729 3.063510 11 12 13 11 H 0.000000 12 H 1.771109 0.000000 13 H 1.781713 1.773834 0.000000 Stoichiometry C3H9N Framework group CS[SG(CHN),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292469 -0.643059 1.265313 2 6 0 0.292469 0.218414 0.000000 3 6 0 0.292469 -0.643059 -1.265313 4 1 0 0.299153 -0.019930 -2.168744 5 1 0 1.176968 -1.289093 -1.299553 6 1 0 -0.604652 -1.271439 -1.295045 7 7 0 -0.916749 1.057745 0.000000 8 1 0 -0.906324 1.672030 -0.814042 9 1 0 -0.906324 1.672030 0.814042 10 1 0 1.222517 0.818874 0.000000 11 1 0 1.176968 -1.289093 1.299553 12 1 0 0.299153 -0.019930 2.168744 13 1 0 -0.604652 -1.271439 1.295045 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3170596 7.9213263 4.6358728 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 0.3047524880D+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 **** 3 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 **** 4 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 **** 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 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 **** 8 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 **** 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 47 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 31 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 135.1943121963 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 4.86D-03 NBF= 47 31 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 47 31 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=7174444. 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) = -174.487267882 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0100 ********************************************************************** 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 -- -14.30538 -10.20898 -10.16830 -10.16829 -0.87724 Alpha occ. eigenvalues -- -0.74294 -0.67991 -0.56453 -0.47352 -0.47296 Alpha occ. eigenvalues -- -0.43081 -0.38156 -0.37297 -0.35594 -0.33888 Alpha occ. eigenvalues -- -0.33082 -0.22945 Alpha virt. eigenvalues -- 0.07638 0.13314 0.14117 0.15234 0.15744 Alpha virt. eigenvalues -- 0.16501 0.17800 0.19956 0.21963 0.23519 Alpha virt. eigenvalues -- 0.25896 0.26286 0.51536 0.53304 0.54909 Alpha virt. eigenvalues -- 0.57319 0.58396 0.66243 0.71131 0.71705 Alpha virt. eigenvalues -- 0.74986 0.76352 0.84265 0.87015 0.88893 Alpha virt. eigenvalues -- 0.89889 0.90298 0.91534 0.92962 0.96866 Alpha virt. eigenvalues -- 0.98554 1.00077 1.01193 1.07055 1.29658 Alpha virt. eigenvalues -- 1.41236 1.47042 1.48909 1.67049 1.74355 Alpha virt. eigenvalues -- 1.79141 1.80493 1.92761 1.94943 1.99426 Alpha virt. eigenvalues -- 2.07455 2.14759 2.18134 2.22906 2.24715 Alpha virt. eigenvalues -- 2.25486 2.37581 2.48609 2.51749 2.57046 Alpha virt. eigenvalues -- 2.70696 2.75920 3.78855 4.18751 4.29516 Alpha virt. eigenvalues -- 4.52508 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30538 -10.20898 -10.16830 -10.16829 -0.87724 1 1 C 1S 0.00001 0.00253 0.70214 0.70205 -0.04068 2 2S 0.00008 -0.00022 0.03562 0.03518 0.07537 3 2PX -0.00001 -0.00002 0.00000 0.00001 -0.00692 4 2PY 0.00000 -0.00002 -0.00003 0.00005 0.02442 5 2PZ 0.00001 -0.00003 -0.00010 0.00008 -0.02881 6 3S -0.00015 0.00588 -0.01274 -0.01113 0.05486 7 3PX 0.00015 -0.00030 0.00016 -0.00003 -0.00282 8 3PY -0.00021 0.00141 -0.00009 -0.00053 0.00521 9 3PZ 0.00004 -0.00230 0.00101 0.00010 -0.00569 10 4XX -0.00002 -0.00010 -0.00634 -0.00652 -0.00139 11 4YY -0.00004 -0.00026 -0.00641 -0.00652 0.00129 12 4ZZ -0.00001 -0.00026 -0.00647 -0.00652 0.00301 13 4XY 0.00002 0.00000 -0.00001 -0.00001 -0.00056 14 4XZ -0.00003 0.00006 0.00000 0.00002 0.00077 15 4YZ 0.00003 0.00015 0.00005 0.00005 -0.00369 16 2 C 1S -0.00002 0.99323 0.00000 -0.00389 -0.10814 17 2S 0.00002 0.04995 0.00000 -0.00032 0.20774 18 2PX -0.00022 -0.00030 0.00000 0.00003 -0.06965 19 2PY 0.00012 0.00000 0.00000 0.00007 0.04488 20 2PZ 0.00000 0.00000 -0.00013 0.00000 0.00000 21 3S 0.00042 -0.02271 0.00000 0.00457 0.11567 22 3PX -0.00001 0.00148 0.00000 0.00053 0.00386 23 3PY 0.00014 0.00160 0.00000 -0.00134 0.00522 24 3PZ 0.00000 0.00000 0.00254 0.00000 0.00000 25 4XX 0.00007 -0.00851 0.00000 -0.00013 0.00547 26 4YY -0.00001 -0.00858 0.00000 -0.00027 0.00032 27 4ZZ -0.00002 -0.00867 0.00000 -0.00039 -0.00584 28 4XY -0.00008 0.00005 0.00000 0.00006 -0.01050 29 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00017 0.00000 0.00000 31 3 C 1S 0.00001 0.00253 -0.70214 0.70205 -0.04068 32 2S 0.00008 -0.00022 -0.03562 0.03518 0.07537 33 2PX -0.00001 -0.00002 0.00000 0.00001 -0.00692 34 2PY 0.00000 -0.00002 0.00003 0.00005 0.02442 35 2PZ -0.00001 0.00003 -0.00010 -0.00008 0.02881 36 3S -0.00015 0.00588 0.01274 -0.01113 0.05486 37 3PX 0.00015 -0.00030 -0.00016 -0.00003 -0.00282 38 3PY -0.00021 0.00141 0.00009 -0.00053 0.00521 39 3PZ -0.00004 0.00230 0.00101 -0.00010 0.00569 40 4XX -0.00002 -0.00010 0.00634 -0.00652 -0.00139 41 4YY -0.00004 -0.00026 0.00641 -0.00652 0.00129 42 4ZZ -0.00001 -0.00026 0.00647 -0.00652 0.00301 43 4XY 0.00002 0.00000 0.00001 -0.00001 -0.00056 44 4XZ 0.00003 -0.00006 0.00000 -0.00002 -0.00077 45 4YZ -0.00003 -0.00015 0.00005 -0.00005 0.00369 46 4 H 1S 0.00002 -0.00019 0.00004 -0.00005 0.01905 47 2S 0.00007 -0.00007 -0.00162 0.00215 0.00525 48 5 H 1S -0.00001 -0.00016 -0.00001 -0.00009 0.01597 49 2S -0.00011 -0.00007 -0.00211 0.00168 0.00113 50 6 H 1S 0.00005 -0.00024 -0.00005 -0.00007 0.01923 51 2S -0.00008 -0.00005 -0.00226 0.00171 0.00244 52 7 N 1S 0.99271 -0.00017 0.00000 -0.00006 -0.17100 53 2S 0.03469 -0.00033 0.00000 -0.00026 0.35424 54 2PX 0.00093 -0.00014 0.00000 -0.00005 0.08716 55 2PY 0.00081 0.00009 0.00000 0.00010 0.03152 56 2PZ 0.00000 0.00000 -0.00013 0.00000 0.00000 57 3S 0.00343 0.00484 0.00000 0.00078 0.35845 58 3PX -0.00047 0.00150 0.00000 0.00030 0.04115 59 3PY -0.00028 -0.00128 0.00000 -0.00048 0.01985 60 3PZ 0.00000 0.00000 0.00066 0.00000 0.00000 61 4XX -0.00828 -0.00052 0.00000 -0.00014 -0.00461 62 4YY -0.00819 -0.00024 0.00000 -0.00009 0.00119 63 4ZZ -0.00817 -0.00020 0.00000 -0.00007 0.00581 64 4XY 0.00003 0.00024 0.00000 -0.00012 -0.00648 65 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 66 4YZ 0.00000 0.00000 -0.00007 0.00000 0.00000 67 8 H 1S 0.00028 -0.00012 0.00010 -0.00003 0.10989 68 2S -0.00032 0.00012 0.00040 0.00011 0.00422 69 9 H 1S 0.00028 -0.00012 -0.00010 -0.00003 0.10989 70 2S -0.00032 0.00012 -0.00040 0.00011 0.00422 71 10 H 1S -0.00006 0.00010 0.00000 -0.00021 0.04636 72 2S -0.00008 0.00269 0.00000 -0.00002 0.00090 73 11 H 1S -0.00001 -0.00016 0.00001 -0.00009 0.01597 74 2S -0.00011 -0.00007 0.00211 0.00168 0.00113 75 12 H 1S 0.00002 -0.00019 -0.00004 -0.00005 0.01905 76 2S 0.00007 -0.00007 0.00162 0.00215 0.00525 77 13 H 1S 0.00005 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0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00004 0.00004 -0.00001 0.00000 -0.00002 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 71 10 H 1S 0.00003 -0.00002 0.00004 0.00003 0.00003 72 2S 0.00031 -0.00045 0.00020 0.00011 0.00006 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00002 -0.00005 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00002 -0.00007 0.00001 -0.00001 0.00000 46 47 48 49 50 46 4 H 1S 0.21260 47 2S 0.11185 0.15190 48 5 H 1S -0.00042 -0.00644 0.21204 49 2S -0.00627 -0.01760 0.10999 0.14928 50 6 H 1S -0.00042 -0.00649 -0.00042 -0.00644 0.21032 51 2S -0.00626 -0.01829 -0.00573 -0.01440 0.10437 52 7 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00017 0.00000 0.00011 0.00000 54 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 55 2PY 0.00000 -0.00017 0.00000 0.00018 0.00000 56 2PZ 0.00000 0.00009 0.00000 0.00004 0.00000 57 3S -0.00029 -0.00234 0.00005 0.00204 -0.00029 58 3PX -0.00009 0.00048 0.00005 -0.00012 -0.00004 59 3PY -0.00003 -0.00072 0.00005 0.00180 -0.00039 60 3PZ -0.00031 -0.00012 0.00001 0.00029 0.00004 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00001 0.00000 -0.00002 0.00000 63 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 64 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 65 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 66 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 67 8 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 68 2S 0.00051 0.00397 -0.00001 -0.00024 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00001 -0.00008 0.00000 -0.00026 0.00001 71 10 H 1S -0.00001 -0.00062 -0.00001 -0.00012 0.00000 72 2S -0.00059 -0.00334 -0.00034 0.00101 0.00038 73 11 H 1S 0.00000 0.00001 0.00000 0.00024 0.00000 74 2S 0.00000 -0.00005 0.00024 0.00312 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00019 0.00001 -0.00005 0.00001 77 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 78 2S 0.00000 -0.00006 0.00000 0.00020 0.00040 51 52 53 54 55 51 2S 0.14174 52 7 N 1S -0.00001 2.06165 53 2S 0.00017 -0.02682 0.39883 54 2PX -0.00016 0.00000 0.00000 0.58366 55 2PY 0.00039 0.00000 0.00000 0.00000 0.52457 56 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 57 3S 0.00141 -0.03843 0.37454 0.00000 0.00000 58 3PX -0.00109 0.00000 0.00000 0.22433 0.00000 59 3PY 0.00263 0.00000 0.00000 0.00000 0.17005 60 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00002 -0.00049 -0.00932 0.00000 0.00000 62 4YY -0.00005 -0.00077 -0.00188 0.00000 0.00000 63 4ZZ 0.00001 -0.00103 0.00513 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00006 -0.00153 0.02424 0.00002 0.03325 68 2S -0.00056 0.00061 -0.00778 0.00001 0.01479 69 9 H 1S -0.00001 -0.00153 0.02424 0.00002 0.03325 70 2S -0.00011 0.00061 -0.00778 0.00001 0.01479 71 10 H 1S 0.00051 0.00000 -0.00002 -0.00043 0.00001 72 2S 0.00577 -0.00008 0.00101 -0.01084 0.00037 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00020 0.00000 0.00011 0.00000 0.00018 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00006 0.00001 -0.00017 0.00006 -0.00017 77 13 H 1S 0.00040 0.00000 0.00000 0.00000 0.00000 78 2S 0.00508 -0.00001 0.00017 -0.00016 0.00039 56 57 58 59 60 56 2PZ 0.46760 57 3S 0.00000 0.65828 58 3PX 0.00000 0.00000 0.33394 59 3PY 0.00000 0.00000 0.00000 0.21386 60 3PZ 0.12037 0.00000 0.00000 0.00000 0.11528 61 4XX 0.00000 -0.01407 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00538 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00716 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.06121 0.02911 0.00014 0.03322 0.05207 68 2S 0.02562 -0.03725 0.00012 0.02524 0.03523 69 9 H 1S 0.06121 0.02911 0.00014 0.03322 0.05207 70 2S 0.02562 -0.03725 0.00012 0.02524 0.03523 71 10 H 1S 0.00000 0.00032 -0.01072 0.00042 0.00000 72 2S 0.00000 0.01238 -0.04630 0.00204 0.00000 73 11 H 1S 0.00000 0.00005 0.00005 0.00005 0.00001 74 2S 0.00004 0.00204 -0.00012 0.00180 0.00029 75 12 H 1S 0.00000 -0.00029 -0.00009 -0.00003 -0.00031 76 2S 0.00009 -0.00234 0.00048 -0.00072 -0.00012 77 13 H 1S 0.00000 -0.00029 -0.00004 -0.00039 0.00004 78 2S -0.00002 0.00141 -0.00109 0.00263 0.00018 61 62 63 64 65 61 4XX 0.00239 62 4YY -0.00018 0.00132 63 4ZZ -0.00032 0.00018 0.00073 64 4XY 0.00000 0.00000 0.00000 0.00148 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00056 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00104 0.00205 0.00186 0.00002 0.00003 68 2S -0.00100 0.00243 0.00085 0.00000 0.00000 69 9 H 1S -0.00104 0.00205 0.00186 0.00002 0.00003 70 2S -0.00100 0.00243 0.00085 0.00000 0.00000 71 10 H 1S 0.00006 -0.00001 0.00000 0.00000 0.00000 72 2S -0.00012 -0.00035 0.00006 0.00002 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00002 0.00000 0.00001 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00001 0.00004 -0.00001 -0.00002 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00002 -0.00005 0.00001 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00257 67 8 H 1S 0.00530 0.20894 68 2S 0.00080 0.08312 0.09576 69 9 H 1S 0.00530 -0.00116 -0.00865 0.20894 70 2S 0.00080 -0.00865 -0.01375 0.08312 0.09576 71 10 H 1S 0.00000 -0.00001 -0.00042 -0.00001 -0.00042 72 2S 0.00000 -0.00063 -0.00294 -0.00063 -0.00294 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 74 2S -0.00001 -0.00001 -0.00026 0.00000 -0.00024 75 12 H 1S 0.00000 0.00000 0.00001 0.00000 0.00051 76 2S -0.00002 0.00000 -0.00008 0.00047 0.00397 77 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2S 0.00001 -0.00001 -0.00011 -0.00006 -0.00056 71 72 73 74 75 71 10 H 1S 0.22030 72 2S 0.13099 0.21186 73 11 H 1S -0.00001 -0.00034 0.21204 74 2S -0.00012 0.00101 0.10999 0.14928 75 12 H 1S -0.00001 -0.00059 -0.00042 -0.00627 0.21260 76 2S -0.00062 -0.00334 -0.00644 -0.01760 0.11185 77 13 H 1S 0.00000 0.00038 -0.00042 -0.00644 -0.00042 78 2S 0.00051 0.00577 -0.00573 -0.01440 -0.00626 76 77 78 76 2S 0.15190 77 13 H 1S -0.00649 0.21032 78 2S -0.01829 0.10437 0.14174 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.67937 3 2PX 0.71921 4 2PY 0.70603 5 2PZ 0.69897 6 3S 0.63180 7 3PX 0.35164 8 3PY 0.33013 9 3PZ 0.29684 10 4XX 0.00550 11 4YY -0.00128 12 4ZZ 0.00095 13 4XY 0.01142 14 4XZ 0.00128 15 4YZ 0.00938 16 2 C 1S 1.99230 17 2S 0.68800 18 2PX 0.66388 19 2PY 0.67959 20 2PZ 0.70582 21 3S 0.51547 22 3PX 0.20068 23 3PY 0.23428 24 3PZ 0.24018 25 4XX 0.00815 26 4YY -0.00421 27 4ZZ -0.00218 28 4XY 0.01773 29 4XZ 0.00536 30 4YZ 0.01161 31 3 C 1S 1.99190 32 2S 0.67937 33 2PX 0.71921 34 2PY 0.70603 35 2PZ 0.69897 36 3S 0.63180 37 3PX 0.35164 38 3PY 0.33013 39 3PZ 0.29684 40 4XX 0.00550 41 4YY -0.00128 42 4ZZ 0.00095 43 4XY 0.01142 44 4XZ 0.00128 45 4YZ 0.00938 46 4 H 1S 0.52795 47 2S 0.33929 48 5 H 1S 0.52709 49 2S 0.33451 50 6 H 1S 0.52427 51 2S 0.32048 52 7 N 1S 1.99187 53 2S 0.78720 54 2PX 0.89713 55 2PY 0.82846 56 2PZ 0.76225 57 3S 0.91676 58 3PX 0.60749 59 3PY 0.50033 60 3PZ 0.39815 61 4XX -0.01399 62 4YY -0.00053 63 4ZZ 0.01473 64 4XY 0.00405 65 4XZ 0.00231 66 4YZ 0.01631 67 8 H 1S 0.51346 68 2S 0.19680 69 9 H 1S 0.51346 70 2S 0.19680 71 10 H 1S 0.53821 72 2S 0.35865 73 11 H 1S 0.52709 74 2S 0.33451 75 12 H 1S 0.52795 76 2S 0.33929 77 13 H 1S 0.52427 78 2S 0.32048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128162 0.379771 -0.040507 0.005325 -0.005170 -0.008391 2 C 0.379771 4.736572 0.379771 -0.029322 -0.026921 -0.030540 3 C -0.040507 0.379771 5.128162 0.368824 0.361857 0.366595 4 H 0.005325 -0.029322 0.368824 0.588191 -0.030727 -0.031463 5 H -0.005170 -0.026921 0.361857 -0.030727 0.581314 -0.026982 6 H -0.008391 -0.030540 0.366595 -0.031463 -0.026982 0.560798 7 N -0.064524 0.314353 -0.064524 -0.003601 0.004458 0.002780 8 H 0.007285 -0.030385 -0.004619 0.004949 -0.000245 -0.000620 9 H -0.004619 -0.030385 0.007285 -0.000077 -0.000267 -0.000104 10 H -0.061462 0.380526 -0.061462 -0.004559 0.000541 0.006654 11 H 0.361857 -0.026921 -0.005170 -0.000050 0.003600 0.000194 12 H 0.368824 -0.029322 0.005325 -0.000195 -0.000050 -0.000058 13 H 0.366595 -0.030540 -0.008391 -0.000058 0.000194 0.005881 7 8 9 10 11 12 1 C -0.064524 0.007285 -0.004619 -0.061462 0.361857 0.368824 2 C 0.314353 -0.030385 -0.030385 0.380526 -0.026921 -0.029322 3 C -0.064524 -0.004619 0.007285 -0.061462 -0.005170 0.005325 4 H -0.003601 0.004949 -0.000077 -0.004559 -0.000050 -0.000195 5 H 0.004458 -0.000245 -0.000267 0.000541 0.003600 -0.000050 6 H 0.002780 -0.000620 -0.000104 0.006654 0.000194 -0.000058 7 N 6.972864 0.299613 0.299613 -0.052160 0.004458 -0.003601 8 H 0.299613 0.470936 -0.032205 -0.004001 -0.000267 -0.000077 9 H 0.299613 -0.032205 0.470936 -0.004001 -0.000245 0.004949 10 H -0.052160 -0.004001 -0.004001 0.694144 0.000541 -0.004559 11 H 0.004458 -0.000267 -0.000245 0.000541 0.581314 -0.030727 12 H -0.003601 -0.000077 0.004949 -0.004559 -0.030727 0.588191 13 H 0.002780 -0.000104 -0.000620 0.006654 -0.026982 -0.031463 13 1 C 0.366595 2 C -0.030540 3 C -0.008391 4 H -0.000058 5 H 0.000194 6 H 0.005881 7 N 0.002780 8 H -0.000104 9 H -0.000620 10 H 0.006654 11 H -0.026982 12 H -0.031463 13 H 0.560798 Mulliken charges: 1 1 C -0.433146 2 C 0.043345 3 C -0.433146 4 H 0.132763 5 H 0.138398 6 H 0.155256 7 N -0.712508 8 H 0.289740 9 H 0.289740 10 H 0.103141 11 H 0.138398 12 H 0.132763 13 H 0.155256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006729 2 C 0.146486 3 C -0.006729 7 N -0.133028 Electronic spatial extent (au): = 334.1185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9945 Y= 0.9177 Z= 0.0000 Tot= 1.3532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8480 YY= -24.3453 ZZ= -26.2406 XY= -0.5089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0367 YY= 2.4660 ZZ= 0.5707 XY= -0.5089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1582 YYY= 9.3377 ZZZ= 0.0000 XYY= -3.4861 XXY= -0.6499 XXZ= 0.0000 XZZ= -2.0049 YZZ= 4.6366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.5208 YYYY= -133.9033 ZZZZ= -206.5813 XXXY= 29.1295 XXXZ= 0.0000 YYYX= 21.2797 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.9505 XXZZ= -49.9708 YYZZ= -55.0363 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.4902 N-N= 1.351943121963D+02 E-N=-6.744589124195D+02 KE= 1.727536717159D+02 Symmetry A' KE= 1.289262123171D+02 Symmetry A" KE= 4.382745939881D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305375 21.959617 2 O -10.208977 15.889988 3 O -10.168298 15.882784 4 O -10.168289 15.881213 5 O -0.877242 1.692003 6 O -0.742945 1.480536 7 O -0.679912 1.330038 8 O -0.564531 1.388627 9 O -0.473518 1.228856 10 O -0.472958 1.039978 11 O -0.430809 1.020102 12 O -0.381562 1.062095 13 O -0.372973 1.096177 14 O -0.355938 1.278707 15 O -0.338884 1.198517 16 O -0.330824 1.313779 17 O -0.229452 1.633817 18 V 0.076382 0.954256 19 V 0.133139 1.098074 20 V 0.141172 0.982008 21 V 0.152341 0.947716 22 V 0.157439 0.981516 23 V 0.165012 1.151880 24 V 0.178001 1.061845 25 V 0.199560 0.946853 26 V 0.219628 1.085970 27 V 0.235195 1.414539 28 V 0.258962 1.808629 29 V 0.262859 1.364484 30 V 0.515357 1.745479 31 V 0.533042 1.700064 32 V 0.549094 1.743855 33 V 0.573192 1.751793 34 V 0.583956 2.273804 35 V 0.662427 2.585389 36 V 0.711306 2.545076 37 V 0.717051 2.588520 38 V 0.749861 2.422217 39 V 0.763519 1.997834 40 V 0.842646 2.457203 41 V 0.870145 2.626993 42 V 0.888929 2.518590 43 V 0.898891 2.637173 44 V 0.902976 2.576276 45 V 0.915340 2.608136 46 V 0.929617 2.627612 47 V 0.968664 2.615830 48 V 0.985545 2.735319 49 V 1.000771 2.786021 50 V 1.011934 2.419131 51 V 1.070553 2.132693 52 V 1.296581 2.357244 53 V 1.412363 2.541088 54 V 1.470415 2.582897 55 V 1.489090 2.517478 56 V 1.670489 2.642706 57 V 1.743554 2.932168 58 V 1.791410 3.091598 59 V 1.804932 3.058816 60 V 1.927614 3.302175 61 V 1.949431 3.260664 62 V 1.994256 3.301223 63 V 2.074549 3.348710 64 V 2.147589 3.424630 65 V 2.181345 3.544531 66 V 2.229063 3.584223 67 V 2.247153 3.597091 68 V 2.254863 3.611482 69 V 2.375807 3.712522 70 V 2.486091 3.894237 71 V 2.517486 3.985660 72 V 2.570463 3.937258 73 V 2.706956 4.305790 74 V 2.759201 4.381394 75 V 3.788547 9.857296 76 V 4.187511 10.214452 77 V 4.295162 10.298043 78 V 4.525080 10.442312 Total kinetic energy from orbitals= 1.727536717159D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379140/Gau-20023.EIn" output file "/scratch/webmo-13362/379140/Gau-20023.EOu" message file "/scratch/webmo-13362/379140/Gau-20023.EMs" fchk file "/scratch/webmo-13362/379140/Gau-20023.EFC" mat. el file "/scratch/webmo-13362/379140/Gau-20023.EUF" Writing Wrt12E file "/scratch/webmo-13362/379140/Gau-20023.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3081 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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 isopropyl amine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.16826 2 C 1 s Val( 2s) 1.11008 -0.17718 3 C 1 s Ryd( 3s) 0.00052 1.30759 4 C 1 s Ryd( 4s) 0.00003 4.22184 5 C 1 px Val( 2p) 1.24522 -0.07174 6 C 1 px Ryd( 3p) 0.00176 0.69014 7 C 1 py Val( 2p) 1.19113 -0.06580 8 C 1 py Ryd( 3p) 0.00175 0.64959 9 C 1 pz Val( 2p) 1.13168 -0.05593 10 C 1 pz Ryd( 3p) 0.00150 0.62779 11 C 1 dxy Ryd( 3d) 0.00152 2.19143 12 C 1 dxz Ryd( 3d) 0.00008 1.83854 13 C 1 dyz Ryd( 3d) 0.00116 2.20929 14 C 1 dx2y2 Ryd( 3d) 0.00038 1.90247 15 C 1 dz2 Ryd( 3d) 0.00108 2.12117 16 C 2 s Cor( 1s) 1.99999 -10.20893 17 C 2 s Val( 2s) 0.96482 -0.13701 18 C 2 s Ryd( 3s) 0.00169 1.37667 19 C 2 s Ryd( 4s) 0.00007 4.41876 20 C 2 px Val( 2p) 1.01675 -0.04020 21 C 2 px Ryd( 3p) 0.00352 0.80700 22 C 2 py Val( 2p) 1.02407 -0.04687 23 C 2 py Ryd( 3p) 0.00126 0.68858 24 C 2 pz Val( 2p) 1.03643 -0.04116 25 C 2 pz Ryd( 3p) 0.00104 0.66788 26 C 2 dxy Ryd( 3d) 0.00172 2.25532 27 C 2 dxz Ryd( 3d) 0.00040 1.94747 28 C 2 dyz Ryd( 3d) 0.00094 2.29362 29 C 2 dx2y2 Ryd( 3d) 0.00130 2.02245 30 C 2 dz2 Ryd( 3d) 0.00117 2.19278 31 C 3 s Cor( 1s) 1.99999 -10.16826 32 C 3 s Val( 2s) 1.11008 -0.17718 33 C 3 s Ryd( 3s) 0.00052 1.30759 34 C 3 s Ryd( 4s) 0.00003 4.22184 35 C 3 px Val( 2p) 1.24522 -0.07174 36 C 3 px Ryd( 3p) 0.00176 0.69014 37 C 3 py Val( 2p) 1.19113 -0.06580 38 C 3 py Ryd( 3p) 0.00175 0.64959 39 C 3 pz Val( 2p) 1.13168 -0.05593 40 C 3 pz Ryd( 3p) 0.00150 0.62779 41 C 3 dxy Ryd( 3d) 0.00152 2.19143 42 C 3 dxz Ryd( 3d) 0.00008 1.83854 43 C 3 dyz Ryd( 3d) 0.00116 2.20929 44 C 3 dx2y2 Ryd( 3d) 0.00038 1.90247 45 C 3 dz2 Ryd( 3d) 0.00108 2.12117 46 H 4 s Val( 1s) 0.77293 0.10000 47 H 4 s Ryd( 2s) 0.00089 0.67086 48 H 5 s Val( 1s) 0.76786 0.10434 49 H 5 s Ryd( 2s) 0.00088 0.67179 50 H 6 s Val( 1s) 0.76270 0.11324 51 H 6 s Ryd( 2s) 0.00179 0.68101 52 N 7 s Cor( 1s) 2.00000 -14.30535 53 N 7 s Val( 2s) 1.44222 -0.44024 54 N 7 s Ryd( 3s) 0.00081 1.43336 55 N 7 s Ryd( 4s) 0.00002 3.73167 56 N 7 px Val( 2p) 1.60657 -0.18476 57 N 7 px Ryd( 3p) 0.00372 0.78859 58 N 7 py Val( 2p) 1.47306 -0.16844 59 N 7 py Ryd( 3p) 0.00358 0.89787 60 N 7 pz Val( 2p) 1.36390 -0.16326 61 N 7 pz Ryd( 3p) 0.00202 1.00087 62 N 7 dxy Ryd( 3d) 0.00181 2.13111 63 N 7 dxz Ryd( 3d) 0.00069 1.85734 64 N 7 dyz Ryd( 3d) 0.00246 2.34518 65 N 7 dx2y2 Ryd( 3d) 0.00158 1.99459 66 N 7 dz2 Ryd( 3d) 0.00084 2.03191 67 H 8 s Val( 1s) 0.62632 0.14921 68 H 8 s Ryd( 2s) 0.00159 0.64744 69 H 9 s Val( 1s) 0.62632 0.14921 70 H 9 s Ryd( 2s) 0.00159 0.64744 71 H 10 s Val( 1s) 0.79310 0.09931 72 H 10 s Ryd( 2s) 0.00279 0.65519 73 H 11 s Val( 1s) 0.76786 0.10434 74 H 11 s Ryd( 2s) 0.00088 0.67179 75 H 12 s Val( 1s) 0.77293 0.10000 76 H 12 s Ryd( 2s) 0.00089 0.67086 77 H 13 s Val( 1s) 0.76270 0.11324 78 H 13 s Ryd( 2s) 0.00179 0.68101 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68788 1.99999 4.67811 0.00977 6.68788 C 2 -0.05518 1.99999 4.04207 0.01312 6.05518 C 3 -0.68788 1.99999 4.67811 0.00977 6.68788 H 4 0.22619 0.00000 0.77293 0.00089 0.77381 H 5 0.23126 0.00000 0.76786 0.00088 0.76874 H 6 0.23551 0.00000 0.76270 0.00179 0.76449 N 7 -0.90328 2.00000 5.88575 0.01754 7.90328 H 8 0.37209 0.00000 0.62632 0.00159 0.62791 H 9 0.37209 0.00000 0.62632 0.00159 0.62791 H 10 0.20412 0.00000 0.79310 0.00279 0.79588 H 11 0.23126 0.00000 0.76786 0.00088 0.76874 H 12 0.22619 0.00000 0.77293 0.00089 0.77381 H 13 0.23551 0.00000 0.76270 0.00179 0.76449 ==================================================================== * Total * 0.00000 7.99998 25.93676 0.06326 34.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 25.93676 ( 99.7568% of 26) Natural Minimal Basis 33.93674 ( 99.8139% of 34) Natural Rydberg Basis 0.06326 ( 0.1861% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.57)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.08)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.11)2p( 3.57)3p( 0.01) H 4 1s( 0.77) H 5 1s( 0.77) H 6 1s( 0.76) N 7 [core]2s( 1.44)2p( 4.44)3p( 0.01)3d( 0.01) H 8 1s( 0.63) H 9 1s( 0.63) H 10 1s( 0.79) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.76) 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 33.81854 0.18146 4 12 0 1 0 0 2 2 1.41 33.81854 0.18146 4 12 0 1 0 0 3 2 1.90 33.81854 0.18146 4 12 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 25.81856 ( 99.302% of 26) ================== ============================= Total Lewis 33.81854 ( 99.466% of 34) ----------------------------------------------------- Valence non-Lewis 0.14531 ( 0.427% of 34) Rydberg non-Lewis 0.03615 ( 0.106% of 34) ================== ============================= Total non-Lewis 0.18146 ( 0.534% 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. (1.99999) CR ( 1) C 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 3 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. (2.00000) CR ( 1) N 7 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. (1.96261) LP ( 1) N 7 s( 21.95%)p 3.55( 77.96%)d 0.00( 0.09%) 0.0000 0.4684 0.0101 -0.0008 -0.7332 0.0245 -0.4907 0.0252 0.0000 0.0000 -0.0241 0.0000 0.0000 -0.0095 0.0149 6. (1.98370) BD ( 1) C 1- C 2 ( 49.81%) 0.7057* C 1 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 0.5368 -0.0072 -0.0038 0.0049 0.0046 0.4766 0.0089 -0.6957 -0.0003 -0.0001 -0.0001 -0.0189 -0.0070 0.0117 ( 50.19%) 0.7085* C 2 s( 26.83%)p 2.72( 73.11%)d 0.00( 0.05%) 0.0000 0.5180 -0.0040 -0.0010 -0.0069 0.0072 -0.4809 0.0072 0.7069 0.0037 0.0013 -0.0012 -0.0177 -0.0069 0.0127 7. (1.98853) BD ( 1) C 1- H 11 ( 61.54%) 0.7845* C 1 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4871 0.0010 0.0011 0.7030 -0.0054 -0.5163 -0.0039 0.0266 0.0141 -0.0243 0.0002 -0.0004 0.0090 -0.0144 ( 38.46%) 0.6201* H 11 s(100.00%) 1.0000 0.0004 8. (1.98968) BD ( 1) C 1- H 12 ( 61.34%) 0.7832* C 1 s( 23.55%)p 3.24( 76.36%)d 0.00( 0.09%) 0.0000 0.4853 0.0004 0.0011 0.0040 0.0011 0.4999 -0.0152 0.7165 0.0057 0.0001 0.0007 0.0243 -0.0094 0.0142 ( 38.66%) 0.6218* H 12 s(100.00%) 1.0000 0.0007 9. (1.99068) BD ( 1) C 1- H 13 ( 61.98%) 0.7873* C 1 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.08%) 0.0000 0.4886 0.0032 0.0012 -0.7103 0.0047 -0.5050 -0.0035 0.0256 0.0144 0.0235 -0.0002 -0.0007 0.0089 -0.0143 ( 38.02%) 0.6166* H 13 s(100.00%) 1.0000 0.0025 10. (1.98370) BD ( 1) C 2- C 3 ( 50.19%) 0.7085* C 2 s( 26.83%)p 2.72( 73.11%)d 0.00( 0.05%) 0.0000 0.5180 -0.0040 -0.0010 -0.0069 0.0072 -0.4809 0.0072 -0.7069 -0.0037 0.0013 0.0012 0.0177 -0.0069 0.0127 ( 49.81%) 0.7057* C 3 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 0.5368 -0.0072 -0.0038 0.0049 0.0046 0.4766 0.0089 0.6957 0.0003 -0.0001 0.0001 0.0189 -0.0070 0.0117 11. (1.99054) BD ( 1) C 2- N 7 ( 40.37%) 0.6354* C 2 s( 22.87%)p 3.37( 77.01%)d 0.00( 0.11%) 0.0000 0.4775 -0.0263 0.0011 -0.7033 -0.0174 0.5241 0.0216 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0091 -0.0159 ( 59.63%) 0.7722* N 7 s( 31.69%)p 2.15( 68.21%)d 0.00( 0.10%) 0.0000 0.5629 -0.0013 0.0033 0.6767 0.0043 -0.4735 -0.0065 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0218 -0.0079 12. (1.97996) BD ( 1) C 2- H 10 ( 61.04%) 0.7813* C 2 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0000 0.4847 0.0238 0.0011 0.7086 -0.0190 0.5108 -0.0069 0.0000 0.0000 0.0248 0.0000 0.0000 0.0117 -0.0146 ( 38.96%) 0.6242* H 10 s(100.00%) 1.0000 0.0072 13. (1.98968) BD ( 1) C 3- H 4 ( 61.34%) 0.7832* C 3 s( 23.55%)p 3.24( 76.36%)d 0.00( 0.09%) 0.0000 0.4853 0.0004 0.0011 0.0040 0.0011 0.4999 -0.0152 -0.7165 -0.0057 0.0001 -0.0007 -0.0243 -0.0094 0.0142 ( 38.66%) 0.6218* H 4 s(100.00%) 1.0000 0.0007 14. (1.98853) BD ( 1) C 3- H 5 ( 61.54%) 0.7845* C 3 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4871 0.0010 0.0011 0.7030 -0.0054 -0.5163 -0.0039 -0.0266 -0.0141 -0.0243 -0.0002 0.0004 0.0090 -0.0144 ( 38.46%) 0.6201* H 5 s(100.00%) 1.0000 0.0004 15. (1.99068) BD ( 1) C 3- H 6 ( 61.98%) 0.7873* C 3 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.08%) 0.0000 0.4886 0.0032 0.0012 -0.7103 0.0047 -0.5050 -0.0035 -0.0256 -0.0144 0.0235 0.0002 0.0007 0.0089 -0.0143 ( 38.02%) 0.6166* H 6 s(100.00%) 1.0000 0.0025 16. (1.99013) BD ( 1) N 7- H 8 ( 68.75%) 0.8292* N 7 s( 23.14%)p 3.32( 76.71%)d 0.01( 0.15%) 0.0000 0.4810 -0.0072 -0.0011 -0.0382 -0.0250 0.5157 0.0123 -0.7062 -0.0157 0.0056 -0.0144 -0.0294 -0.0163 0.0107 ( 31.25%) 0.5590* H 8 s(100.00%) 1.0000 -0.0027 17. (1.99013) BD ( 1) N 7- H 9 ( 68.75%) 0.8292* N 7 s( 23.14%)p 3.32( 76.71%)d 0.01( 0.15%) 0.0000 0.4810 -0.0072 -0.0011 -0.0382 -0.0250 0.5157 0.0123 0.7062 0.0157 0.0056 0.0144 0.0294 -0.0163 0.0107 ( 31.25%) 0.5590* H 9 s(100.00%) 1.0000 -0.0027 ---------------- non-Lewis ---------------------------------------------------- 18. (0.01778) BD*( 1) C 1- C 2 ( 50.19%) 0.7085* C 1 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 0.5368 -0.0072 -0.0038 0.0049 0.0046 0.4766 0.0089 -0.6957 -0.0003 -0.0001 -0.0001 -0.0189 -0.0070 0.0117 ( 49.81%) -0.7057* C 2 s( 26.83%)p 2.72( 73.11%)d 0.00( 0.05%) 0.0000 0.5180 -0.0040 -0.0010 -0.0069 0.0072 -0.4809 0.0072 0.7069 0.0037 0.0013 -0.0012 -0.0177 -0.0069 0.0127 19. (0.00510) BD*( 1) C 1- H 11 ( 38.46%) 0.6201* C 1 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0010 -0.0011 -0.7030 0.0054 0.5163 0.0039 -0.0266 -0.0141 0.0243 -0.0002 0.0004 -0.0090 0.0144 ( 61.54%) -0.7845* H 11 s(100.00%) -1.0000 -0.0004 20. (0.00605) BD*( 1) C 1- H 12 ( 38.66%) 0.6218* C 1 s( 23.55%)p 3.24( 76.36%)d 0.00( 0.09%) 0.0000 -0.4853 -0.0004 -0.0011 -0.0040 -0.0011 -0.4999 0.0152 -0.7165 -0.0057 -0.0001 -0.0007 -0.0243 0.0094 -0.0142 ( 61.34%) -0.7832* H 12 s(100.00%) -1.0000 -0.0007 21. (0.00931) BD*( 1) C 1- H 13 ( 38.02%) 0.6166* C 1 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.08%) 0.0000 -0.4886 -0.0032 -0.0012 0.7103 -0.0047 0.5050 0.0035 -0.0256 -0.0144 -0.0235 0.0002 0.0007 -0.0089 0.0143 ( 61.98%) -0.7873* H 13 s(100.00%) -1.0000 -0.0025 22. (0.01778) BD*( 1) C 2- C 3 ( 49.81%) 0.7057* C 2 s( 26.83%)p 2.72( 73.11%)d 0.00( 0.05%) 0.0000 -0.5180 0.0040 0.0010 0.0069 -0.0072 0.4809 -0.0072 0.7069 0.0037 -0.0013 -0.0012 -0.0177 0.0069 -0.0127 ( 50.19%) -0.7085* C 3 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0000 -0.5368 0.0072 0.0038 -0.0049 -0.0046 -0.4766 -0.0089 -0.6957 -0.0003 0.0001 -0.0001 -0.0189 0.0070 -0.0117 23. (0.02041) BD*( 1) C 2- N 7 ( 59.63%) 0.7722* C 2 s( 22.87%)p 3.37( 77.01%)d 0.00( 0.11%) 0.0000 0.4775 -0.0263 0.0011 -0.7033 -0.0174 0.5241 0.0216 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0091 -0.0159 ( 40.37%) -0.6354* N 7 s( 31.69%)p 2.15( 68.21%)d 0.00( 0.10%) 0.0000 0.5629 -0.0013 0.0033 0.6767 0.0043 -0.4735 -0.0065 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0218 -0.0079 24. (0.03548) BD*( 1) C 2- H 10 ( 38.96%) 0.6242* C 2 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0000 -0.4847 -0.0238 -0.0011 -0.7086 0.0190 -0.5108 0.0069 0.0000 0.0000 -0.0248 0.0000 0.0000 -0.0117 0.0146 ( 61.04%) -0.7813* H 10 s(100.00%) -1.0000 -0.0072 25. (0.00605) BD*( 1) C 3- H 4 ( 38.66%) 0.6218* C 3 s( 23.55%)p 3.24( 76.36%)d 0.00( 0.09%) 0.0000 -0.4853 -0.0004 -0.0011 -0.0040 -0.0011 -0.4999 0.0152 0.7165 0.0057 -0.0001 0.0007 0.0243 0.0094 -0.0142 ( 61.34%) -0.7832* H 4 s(100.00%) -1.0000 -0.0007 26. (0.00510) BD*( 1) C 3- H 5 ( 38.46%) 0.6201* C 3 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0010 -0.0011 -0.7030 0.0054 0.5163 0.0039 0.0266 0.0141 0.0243 0.0002 -0.0004 -0.0090 0.0144 ( 61.54%) -0.7845* H 5 s(100.00%) -1.0000 -0.0004 27. (0.00931) BD*( 1) C 3- H 6 ( 38.02%) 0.6166* C 3 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.08%) 0.0000 -0.4886 -0.0032 -0.0012 0.7103 -0.0047 0.5050 0.0035 0.0256 0.0144 -0.0235 -0.0002 -0.0007 -0.0089 0.0143 ( 61.98%) -0.7873* H 6 s(100.00%) -1.0000 -0.0025 28. (0.00647) BD*( 1) N 7- H 8 ( 31.25%) 0.5590* N 7 s( 23.14%)p 3.32( 76.71%)d 0.01( 0.15%) 0.0000 -0.4810 0.0072 0.0011 0.0382 0.0250 -0.5157 -0.0123 0.7062 0.0157 -0.0056 0.0144 0.0294 0.0163 -0.0107 ( 68.75%) -0.8292* H 8 s(100.00%) -1.0000 0.0027 29. (0.00647) BD*( 1) N 7- H 9 ( 31.25%) 0.5590* N 7 s( 23.14%)p 3.32( 76.71%)d 0.01( 0.15%) 0.0000 -0.4810 0.0072 0.0011 0.0382 0.0250 -0.5157 -0.0123 -0.7062 -0.0157 -0.0056 -0.0144 -0.0294 0.0163 -0.0107 ( 68.75%) -0.8292* H 9 s(100.00%) -1.0000 0.0027 30. (0.00252) RY ( 1) C 1 s( 0.01%)p99.99( 94.09%)d99.99( 5.90%) 0.0000 0.0010 0.0019 0.0098 0.0069 0.5383 -0.0103 -0.6982 -0.0120 -0.4042 0.1030 -0.0782 0.1050 0.0542 0.1681 31. (0.00193) RY ( 2) C 1 s( 9.98%)p 7.97( 79.51%)d 1.05( 10.51%) 0.0000 -0.0084 0.3158 -0.0015 0.0126 0.6949 0.0100 0.2199 0.0056 0.5134 0.2024 -0.1270 -0.1374 -0.0308 -0.1679 32. (0.00041) RY ( 3) C 1 s( 63.48%)p 0.33( 21.12%)d 0.24( 15.40%) 0.0000 -0.0032 0.7937 -0.0696 -0.0077 -0.2661 -0.0006 -0.3132 -0.0101 0.2052 -0.2054 0.1644 -0.0516 -0.0326 0.2847 33. (0.00012) RY ( 4) C 1 s( 8.75%)p 5.54( 48.44%)d 4.89( 42.81%) 0.0000 0.0113 0.2620 -0.1369 0.0085 0.0884 -0.0227 0.5215 0.0053 -0.4517 0.2208 -0.2378 0.1437 -0.1749 0.5211 34. (0.00005) RY ( 5) C 1 s( 14.16%)p 2.30( 32.51%)d 3.77( 53.33%) 35. (0.00001) RY ( 6) C 1 s( 1.70%)p 1.83( 3.11%)d56.15( 95.20%) 36. (0.00001) RY ( 7) C 1 s( 2.49%)p 1.36( 3.39%)d37.73( 94.11%) 37. (0.00000) RY ( 8) C 1 s( 26.74%)p 0.17( 4.46%)d 2.57( 68.80%) 38. (0.00000) RY ( 9) C 1 s( 11.50%)p 0.50( 5.74%)d 7.20( 82.76%) 39. (0.00000) RY (10) C 1 s( 61.21%)p 0.13( 7.92%)d 0.50( 30.87%) 40. (0.00318) RY ( 1) C 2 s( 3.03%)p29.16( 88.49%)d 2.79( 8.47%) 0.0000 -0.0049 0.1627 -0.0619 -0.0210 -0.9040 -0.0284 -0.2578 0.0000 0.0000 0.2315 0.0000 0.0000 0.0841 -0.1551 41. (0.00165) RY ( 2) C 2 s( 23.98%)p 0.38( 9.00%)d 2.79( 67.02%) 0.0000 -0.0018 0.4853 0.0656 -0.0221 0.1642 -0.0134 0.2498 0.0000 0.0000 0.2308 0.0000 0.0000 0.7764 -0.1185 42. (0.00109) RY ( 3) C 2 s( 0.00%)p 1.00( 88.05%)d 0.14( 11.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.9383 0.0000 -0.1379 0.3170 0.0000 0.0000 43. (0.00074) RY ( 4) C 2 s( 10.00%)p 6.40( 64.02%)d 2.60( 25.97%) 0.0000 0.0151 0.3103 -0.0592 -0.0243 0.3403 -0.0034 -0.7238 0.0000 0.0000 -0.0112 0.0000 0.0000 -0.1017 -0.4993 44. (0.00051) RY ( 5) C 2 s( 0.00%)p 1.00( 9.17%)d 9.90( 90.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.3025 0.0000 0.7711 -0.5601 0.0000 0.0000 45. (0.00049) RY ( 6) C 2 s( 4.73%)p 1.68( 7.93%)d18.45( 87.34%) 0.0000 0.0076 0.2173 0.0062 -0.0377 0.1565 0.0266 -0.2295 0.0000 0.0000 0.6836 0.0000 0.0000 -0.2074 0.6026 46. (0.00020) RY ( 7) C 2 s( 26.49%)p 0.40( 10.54%)d 2.38( 62.97%) 0.0000 -0.0048 -0.1332 0.4971 -0.0068 0.0433 -0.0078 0.3216 0.0000 0.0000 0.5090 0.0000 0.0000 -0.3036 -0.5277 47. (0.00018) RY ( 8) C 2 s( 0.00%)p 1.00( 2.84%)d34.22( 97.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 -0.1672 0.0000 0.6216 0.7650 0.0000 0.0000 48. (0.00000) RY ( 9) C 2 s( 56.47%)p 0.33( 18.57%)d 0.44( 24.96%) 49. (0.00000) RY (10) C 2 s( 75.19%)p 0.02( 1.78%)d 0.31( 23.02%) 50. (0.00252) RY ( 1) C 3 s( 0.01%)p99.99( 94.09%)d99.99( 5.90%) 0.0000 0.0010 0.0019 0.0098 0.0069 0.5383 -0.0103 -0.6982 0.0120 0.4042 0.1030 0.0782 -0.1050 0.0542 0.1681 51. (0.00193) RY ( 2) C 3 s( 9.98%)p 7.97( 79.51%)d 1.05( 10.51%) 0.0000 -0.0084 0.3158 -0.0015 0.0126 0.6949 0.0100 0.2199 -0.0056 -0.5134 0.2024 0.1270 0.1374 -0.0308 -0.1679 52. (0.00041) RY ( 3) C 3 s( 63.48%)p 0.33( 21.12%)d 0.24( 15.40%) 0.0000 -0.0032 0.7937 -0.0696 -0.0077 -0.2661 -0.0006 -0.3132 0.0101 -0.2052 -0.2054 -0.1644 0.0516 -0.0326 0.2847 53. (0.00012) RY ( 4) C 3 s( 8.75%)p 5.54( 48.44%)d 4.89( 42.81%) 0.0000 0.0113 0.2620 -0.1369 0.0085 0.0884 -0.0227 0.5215 -0.0053 0.4517 0.2208 0.2378 -0.1437 -0.1749 0.5211 54. (0.00005) RY ( 5) C 3 s( 14.16%)p 2.30( 32.51%)d 3.77( 53.33%) 55. (0.00001) RY ( 6) C 3 s( 1.70%)p 1.83( 3.11%)d56.15( 95.20%) 56. (0.00001) RY ( 7) C 3 s( 2.49%)p 1.36( 3.39%)d37.73( 94.11%) 57. (0.00000) RY ( 8) C 3 s( 26.74%)p 0.17( 4.46%)d 2.57( 68.80%) 58. (0.00000) RY ( 9) C 3 s( 11.50%)p 0.50( 5.74%)d 7.20( 82.76%) 59. (0.00000) RY (10) C 3 s( 61.21%)p 0.13( 7.92%)d 0.50( 30.87%) 60. (0.00089) RY ( 1) H 4 s(100.00%) -0.0007 1.0000 61. (0.00088) RY ( 1) H 5 s(100.00%) -0.0004 1.0000 62. (0.00180) RY ( 1) H 6 s(100.00%) -0.0025 1.0000 63. (0.00299) RY ( 1) N 7 s( 9.55%)p 8.96( 85.62%)d 0.51( 4.82%) 0.0000 -0.0058 0.3090 -0.0039 0.0218 0.4950 0.0231 0.7811 0.0000 0.0000 0.0872 0.0000 0.0000 0.1904 -0.0661 64. (0.00151) RY ( 2) N 7 s( 0.00%)p 1.00( 83.98%)d 0.19( 16.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9163 0.0000 0.2459 -0.3157 0.0000 0.0000 65. (0.00034) RY ( 3) N 7 s( 59.35%)p 0.64( 37.94%)d 0.05( 2.71%) 0.0000 -0.0073 0.7703 -0.0116 -0.0015 -0.6102 -0.0100 0.0836 0.0000 0.0000 -0.1511 0.0000 0.0000 0.0483 -0.0441 66. (0.00002) RY ( 4) N 7 s( 13.68%)p 1.54( 21.11%)d 4.77( 65.21%) 67. (0.00001) RY ( 5) N 7 s( 27.93%)p 1.19( 33.16%)d 1.39( 38.92%) 68. (0.00001) RY ( 6) N 7 s( 0.00%)p 1.00( 7.14%)d13.01( 92.86%) 69. (0.00000) RY ( 7) N 7 s( 7.38%)p 0.26( 1.92%)d12.29( 90.69%) 70. (0.00000) RY ( 8) N 7 s( 76.09%)p 0.23( 17.50%)d 0.08( 6.41%) 71. (0.00000) RY ( 9) N 7 s( 0.00%)p 1.00( 9.09%)d10.00( 90.91%) 72. (0.00000) RY (10) N 7 s( 6.10%)p 0.48( 2.94%)d14.91( 90.96%) 73. (0.00159) RY ( 1) H 8 s(100.00%) 0.0027 1.0000 74. (0.00159) RY ( 1) H 9 s(100.00%) 0.0027 1.0000 75. (0.00283) RY ( 1) H 10 s(100.00%) -0.0072 1.0000 76. (0.00088) RY ( 1) H 11 s(100.00%) -0.0004 1.0000 77. (0.00089) RY ( 1) H 12 s(100.00%) -0.0007 1.0000 78. (0.00180) RY ( 1) H 13 s(100.00%) -0.0025 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 7 -- -- 90.0 214.6 -- -- -- -- 11. BD ( 1) C 2- N 7 90.0 145.2 90.0 143.8 1.4 90.0 326.4 1.2 12. BD ( 1) C 2- H 10 90.0 32.8 90.0 34.9 2.1 -- -- -- 16. BD ( 1) N 7- H 8 143.0 89.0 143.1 93.0 2.4 -- -- -- 17. BD ( 1) N 7- H 9 37.0 89.0 36.9 93.0 2.4 -- -- -- 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 7 18. BD*( 1) C 1- C 2 1.00 0.66 0.023 5. LP ( 1) N 7 22. BD*( 1) C 2- C 3 1.00 0.66 0.023 5. LP ( 1) N 7 24. BD*( 1) C 2- H 10 7.33 0.72 0.065 5. LP ( 1) N 7 41. RY ( 2) C 2 1.02 2.03 0.041 6. BD ( 1) C 1- C 2 25. BD*( 1) C 3- H 4 1.64 0.96 0.035 6. BD ( 1) C 1- C 2 28. BD*( 1) N 7- H 8 1.95 0.98 0.039 6. BD ( 1) C 1- C 2 50. RY ( 1) C 3 0.68 1.33 0.027 6. BD ( 1) C 1- C 2 51. RY ( 2) C 3 0.55 1.45 0.025 6. BD ( 1) C 1- C 2 63. RY ( 1) N 7 0.58 1.40 0.025 6. BD ( 1) C 1- C 2 64. RY ( 2) N 7 0.56 1.75 0.028 6. BD ( 1) C 1- C 2 75. RY ( 1) H 10 0.50 1.16 0.021 7. BD ( 1) C 1- H 11 23. BD*( 1) C 2- N 7 3.31 0.82 0.047 8. BD ( 1) C 1- H 12 22. BD*( 1) C 2- C 3 2.87 0.85 0.044 9. BD ( 1) C 1- H 13 24. BD*( 1) C 2- H 10 2.38 0.90 0.041 10. BD ( 1) C 2- C 3 20. BD*( 1) C 1- H 12 1.64 0.96 0.035 10. BD ( 1) C 2- C 3 29. BD*( 1) N 7- H 9 1.95 0.98 0.039 10. BD ( 1) C 2- C 3 30. RY ( 1) C 1 0.68 1.33 0.027 10. BD ( 1) C 2- C 3 31. RY ( 2) C 1 0.55 1.45 0.025 10. BD ( 1) C 2- C 3 63. RY ( 1) N 7 0.58 1.40 0.025 10. BD ( 1) C 2- C 3 64. RY ( 2) N 7 0.56 1.75 0.028 10. BD ( 1) C 2- C 3 75. RY ( 1) H 10 0.50 1.16 0.021 11. BD ( 1) C 2- N 7 19. BD*( 1) C 1- H 11 1.38 1.06 0.034 11. BD ( 1) C 2- N 7 26. BD*( 1) C 3- H 5 1.38 1.06 0.034 11. BD ( 1) C 2- N 7 30. RY ( 1) C 1 0.59 1.42 0.026 11. BD ( 1) C 2- N 7 50. RY ( 1) C 3 0.59 1.42 0.026 12. BD ( 1) C 2- H 10 21. BD*( 1) C 1- H 13 2.73 0.92 0.045 12. BD ( 1) C 2- H 10 27. BD*( 1) C 3- H 6 2.73 0.92 0.045 12. BD ( 1) C 2- H 10 63. RY ( 1) N 7 0.66 1.35 0.027 13. BD ( 1) C 3- H 4 18. BD*( 1) C 1- C 2 2.87 0.85 0.044 14. BD ( 1) C 3- H 5 23. BD*( 1) C 2- N 7 3.31 0.82 0.047 15. BD ( 1) C 3- H 6 24. BD*( 1) C 2- H 10 2.38 0.90 0.041 16. BD ( 1) N 7- H 8 18. BD*( 1) C 1- C 2 2.84 0.95 0.046 16. BD ( 1) N 7- H 8 40. RY ( 1) C 2 0.59 1.60 0.028 17. BD ( 1) N 7- H 9 22. BD*( 1) C 2- C 3 2.84 0.95 0.046 17. BD ( 1) N 7- H 9 40. RY ( 1) C 2 0.59 1.60 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H9N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.16826 2. CR ( 1) C 2 1.99999 -10.20893 3. CR ( 1) C 3 1.99999 -10.16826 4. CR ( 1) N 7 2.00000 -14.30535 5. LP ( 1) N 7 1.96261 -0.26881 24(v),41(v),18(v),22(v) 6. BD ( 1) C 1- C 2 1.98370 -0.50560 28(v),25(v),50(v),63(v) 64(v),51(v),75(v) 7. BD ( 1) C 1- H 11 1.98853 -0.45661 23(v) 8. BD ( 1) C 1- H 12 1.98968 -0.45673 22(v) 9. BD ( 1) C 1- H 13 1.99068 -0.45181 24(v) 10. BD ( 1) C 2- C 3 1.98370 -0.50560 29(v),20(v),30(v),63(v) 64(v),31(v),75(v) 11. BD ( 1) C 2- N 7 1.99054 -0.60061 19(v),26(v),30(v),50(v) 12. BD ( 1) C 2- H 10 1.97996 -0.45347 21(v),27(v),63(v) 13. BD ( 1) C 3- H 4 1.98968 -0.45673 18(v) 14. BD ( 1) C 3- H 5 1.98853 -0.45661 23(v) 15. BD ( 1) C 3- H 6 1.99068 -0.45181 24(v) 16. BD ( 1) N 7- H 8 1.99013 -0.55658 18(v),40(v) 17. BD ( 1) N 7- H 9 1.99013 -0.55658 22(v),40(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) C 1- C 2 0.01778 0.39554 19. BD*( 1) C 1- H 11 0.00510 0.46137 20. BD*( 1) C 1- H 12 0.00605 0.45638 21. BD*( 1) C 1- H 13 0.00931 0.46545 22. BD*( 1) C 2- C 3 0.01778 0.39554 23. BD*( 1) C 2- N 7 0.02041 0.36358 24. BD*( 1) C 2- H 10 0.03548 0.45260 25. BD*( 1) C 3- H 4 0.00605 0.45638 26. BD*( 1) C 3- H 5 0.00510 0.46137 27. BD*( 1) C 3- H 6 0.00931 0.46545 28. BD*( 1) N 7- H 8 0.00647 0.47244 29. BD*( 1) N 7- H 9 0.00647 0.47244 30. RY ( 1) C 1 0.00252 0.82216 31. RY ( 2) C 1 0.00193 0.94327 32. RY ( 3) C 1 0.00041 1.37042 33. RY ( 4) C 1 0.00012 1.34372 34. RY ( 5) C 1 0.00005 1.73326 35. RY ( 6) C 1 0.00001 1.89071 36. RY ( 7) C 1 0.00001 1.82522 37. RY ( 8) C 1 0.00000 2.63121 38. RY ( 9) C 1 0.00000 2.29181 39. RY (10) C 1 0.00000 2.89151 40. RY ( 1) C 2 0.00318 1.04583 41. RY ( 2) C 2 0.00165 1.76310 42. RY ( 3) C 2 0.00109 0.89039 43. RY ( 4) C 2 0.00074 1.08605 44. RY ( 5) C 2 0.00051 1.94891 45. RY ( 6) C 2 0.00049 2.09727 46. RY ( 7) C 2 0.00020 2.49660 47. RY ( 8) C 2 0.00018 2.06558 48. RY ( 9) C 2 0.00000 1.99047 49. RY (10) C 2 0.00000 3.26613 50. RY ( 1) C 3 0.00252 0.82216 51. RY ( 2) C 3 0.00193 0.94327 52. RY ( 3) C 3 0.00041 1.37042 53. RY ( 4) C 3 0.00012 1.34372 54. RY ( 5) C 3 0.00005 1.73326 55. RY ( 6) C 3 0.00001 1.89071 56. RY ( 7) C 3 0.00001 1.82522 57. RY ( 8) C 3 0.00000 2.63121 58. RY ( 9) C 3 0.00000 2.29181 59. RY (10) C 3 0.00000 2.89151 60. RY ( 1) H 4 0.00089 0.67048 61. RY ( 1) H 5 0.00088 0.67158 62. RY ( 1) H 6 0.00180 0.67953 63. RY ( 1) N 7 0.00299 0.89272 64. RY ( 2) N 7 0.00151 1.23959 65. RY ( 3) N 7 0.00034 1.37382 66. RY ( 4) N 7 0.00002 1.81092 67. RY ( 5) N 7 0.00001 1.53569 68. RY ( 6) N 7 0.00001 1.84251 69. RY ( 7) N 7 0.00000 2.27825 70. RY ( 8) N 7 0.00000 2.91924 71. RY ( 9) N 7 0.00000 2.11691 72. RY (10) N 7 0.00000 2.19661 73. RY ( 1) H 8 0.00159 0.64570 74. RY ( 1) H 9 0.00159 0.64570 75. RY ( 1) H 10 0.00283 0.65108 76. RY ( 1) H 11 0.00088 0.67158 77. RY ( 1) H 12 0.00089 0.67048 78. RY ( 1) H 13 0.00180 0.67953 ------------------------------- Total Lewis 33.81854 ( 99.4663%) Valence non-Lewis 0.14531 ( 0.4274%) Rydberg non-Lewis 0.03615 ( 0.1063%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 7 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 2 10 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1792917 words of 99969461 available 6 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 6 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.18146, f(w)=0.82131 converged after 19 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.18146 0.00879 0.82131 0.85647 0.85647 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 0 0 0 1 1 1 2. C 1 0 1 0 0 0 1 0 0 1 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 7. N 0 1 0 0 0 0 1 1 1 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 10. H 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 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* 92.08 2 1.62 C 2- N 7, ( C 2- H 10), ( N 7), H 10 3 0.53 C 1- C 2, ( C 1- H 11), ( C 2- N 7), N 7 4 0.53 C 2- C 3, ( C 2- N 7), ( C 3- H 5), N 7 5 0.49 C 1- C 2, ( C 1- H 13), ( C 2- H 10), H 13 6 0.49 C 2- C 3, ( C 2- H 10), ( C 3- H 6), H 6 7 0.48 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 8 0.48 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 9 0.45 ( C 1- C 2), C 2- N 7, ( N 7- H 8), C 1 10 0.45 ( C 2- C 3), C 2- N 7, ( N 7- H 9), C 3 11 0.39 ( C 1- C 2), C 2- N 7, ( N 7- H 8), H 8 12 0.39 ( C 2- C 3), C 2- N 7, ( N 7- H 9), H 9 13 0.37 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 14 0.37 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 15 0.24 C 1- C 2, ( C 1- H 11), ( C 2- N 7), H 11 16 0.24 C 2- C 3, ( C 2- N 7), ( C 3- H 5), H 5 17 0.21 C 1- C 2, ( C 1- H 13), ( C 2- H 10), H 10 18 0.21 C 2- C 3, ( C 2- H 10), ( C 3- H 6), H 10 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0093 1.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0063 0.0000 1.0063 0.0000 0.0000 0.0000 1.0175 0.0000 0.0000 c 0.9795 --- 0.9795 0.0000 0.0000 0.0000 0.7951 0.0000 0.0000 i 0.0268 --- 0.0268 0.0000 0.0000 0.0000 0.2224 0.0000 0.0000 3. C t 0.0000 1.0063 0.0093 0.9916 0.9923 0.9930 0.0000 0.0000 0.0000 c 0.0000 0.9795 --- 0.7667 0.7632 0.7552 0.0000 0.0000 0.0000 i 0.0000 0.0268 --- 0.2249 0.2291 0.2379 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9916 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7667 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2249 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9923 0.0000 0.0024 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7632 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2291 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9930 0.0000 0.0000 0.0049 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7552 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2379 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. N t 0.0000 1.0175 0.0000 0.0000 0.0000 0.0000 0.9945 0.9916 0.9916 c 0.0000 0.7951 0.0000 0.0000 0.0000 0.0000 --- 0.6197 0.6197 i 0.0000 0.2224 0.0000 0.0000 0.0000 0.0000 --- 0.3719 0.3719 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0039 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6197 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3719 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0000 0.0039 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6197 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3719 0.0000 --- 10. H t 0.0000 0.9699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2379 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 0.9923 0.9916 0.9930 c 0.0000 0.7632 0.7667 0.7552 i 0.0000 0.2291 0.2249 0.2379 2. C t 0.9699 0.0000 0.0000 0.0000 c 0.7558 0.0000 0.0000 0.0000 i 0.2141 0.0000 0.0000 0.0000 3. 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 4. 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 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. 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 8. 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 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 0.0203 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 0.0024 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 0.0037 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 0.0049 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9832 3.2646 0.7186 2. C 4.0000 3.5099 0.4901 3. C 3.9832 3.2646 0.7186 4. H 0.9916 0.7667 0.2249 5. H 0.9923 0.7632 0.2291 6. H 0.9930 0.7552 0.2379 7. N 3.0007 2.0345 0.9662 8. H 0.9916 0.6197 0.3719 9. H 0.9916 0.6197 0.3719 10. H 0.9699 0.7558 0.2141 11. H 0.9923 0.7632 0.2291 12. H 0.9916 0.7667 0.2249 13. H 0.9930 0.7552 0.2379 $NRTSTR STR ! Wgt = 92.08% LONE 7 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 7 S 2 10 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 END END $END Maximum scratch memory used by NBO was 2087804 words (15.93 MB) Maximum scratch memory used by G09NBO was 39417 words (0.30 MB) Read Unf file /scratch/webmo-13362/379140/Gau-20023.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H9N isopropyl amine NAtoms= 13 NBasis= 78 NBsUse= 78 ICharg= 0 Multip= 1 NE= 34 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -174.487267882 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\22-May-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C3H9N isopropyl amine\\0,1\C\C,1,1.530736005\C,2,1.530736005,1,111.502 9675\H,3,1.097507175,2,111.1556406,1,-179.6258397,0\H,3,1.095842501,2, 110.9532655,1,-59.80222204,0\H,3,1.095705939,2,110.1929363,1,60.736532 36,0\N,2,1.47196627,1,108.7176774,3,119.8452556,0\H,7,1.019862304,2,10 9.575753,1,177.1220848,0\H,7,1.019862304,2,109.575753,1,61.3151178,0\H ,2,1.107041776,1,107.7734492,3,-118.0877,0\H,1,1.095842501,2,110.95326 55,3,59.80222204,0\H,1,1.097507175,2,111.1556406,3,179.6258397,0\H,1,1 .095705939,2,110.1929363,3,-60.73653236,0\\Version=EM64L-G09RevD.01\St ate=1-A'\HF=-174.4872679\RMSD=5.007e-09\Dipole=-0.2984387,-0.3912611,0 .2031884\Quadrupole=1.3871122,-2.2577302,0.8706179,-0.3127704,-0.65549 9,0.212946\PG=CS [SG(C1H1N1),X(C2H8)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:15:18 2019.