Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/82873/Gau-22722.inp" -scrdir="/home/scan-user-1/run/82873/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22723. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5744319.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- NH3 population analysis ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.4929 -1.22951 0.00001 H 1.89035 -2.16669 0. H 1.89036 -0.76092 0.81161 H 1.89032 -0.76092 -0.81162 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.492900 -1.229512 0.000008 2 1 0 1.890348 -2.166687 -0.000005 3 1 0 1.890364 -0.760921 0.811615 4 1 0 1.890323 -0.760925 -0.811617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623239 0.000000 4 H 1.017965 1.623232 1.623231 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7342232 293.7315558 190.3136072 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945809689 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992443. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5577687231 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95070 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 -0.16191 3 2PX 0.00146 0.10802 0.00000 0.00001 0.55313 4 2PY 0.00000 0.00000 0.45090 -0.16100 0.00000 5 2PZ 0.00000 0.00000 0.16100 0.45090 -0.00001 6 3S 0.00385 0.41232 0.00000 0.00000 -0.35251 7 3PX -0.00028 0.04823 0.00000 0.00001 0.45261 8 3PY 0.00000 0.00000 0.21701 -0.07749 0.00000 9 3PZ 0.00000 0.00000 0.07749 0.21701 -0.00001 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.01109 0.00396 -0.00275 12 4ZZ -0.00795 -0.00785 0.01109 -0.00396 -0.00275 13 4XY 0.00000 0.00000 0.02809 -0.01003 0.00000 14 4XZ 0.00000 0.00000 0.01003 0.02809 0.00000 15 4YZ 0.00000 0.00000 0.00457 0.01281 0.00000 16 2 H 1S 0.00011 0.14703 -0.26597 0.09497 0.06580 17 2S -0.00042 0.02021 -0.19756 0.07054 0.06993 18 3PX 0.00007 -0.00522 0.00647 -0.00231 0.01563 19 3PY -0.00024 0.01834 -0.00667 0.00238 0.00422 20 3PZ 0.00000 0.00000 0.00441 0.01234 0.00000 21 3 H 1S 0.00011 0.14703 0.21523 0.18285 0.06580 22 2S -0.00042 0.02021 0.15987 0.13582 0.06993 23 3PX 0.00007 -0.00522 -0.00524 -0.00445 0.01563 24 3PY 0.00012 -0.00917 0.00465 -0.01094 -0.00211 25 3PZ 0.00021 -0.01588 -0.00892 0.00102 -0.00365 26 4 H 1S 0.00011 0.14704 0.05074 -0.27782 0.06580 27 2S -0.00042 0.02021 0.03769 -0.20636 0.06993 28 3PX 0.00007 -0.00522 -0.00123 0.00676 0.01563 29 3PY 0.00012 -0.00917 0.01053 0.00552 -0.00211 30 3PZ -0.00021 0.01588 0.00755 -0.00485 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.19606 0.00000 0.00001 0.00000 0.00000 4 2PY 0.00000 -0.35778 -0.21220 0.15683 -0.30882 5 2PZ 0.00000 -0.21220 0.35778 -0.30882 -0.15683 6 3S 1.81058 0.00000 -0.00002 -0.00001 0.00000 7 3PX 0.47376 -0.00001 0.00002 0.00001 0.00001 8 3PY 0.00000 -0.86209 -0.51130 -0.49253 0.96984 9 3PZ -0.00001 -0.51130 0.86209 0.96984 0.49252 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04056 -0.00536 -0.00318 -0.05343 0.10521 12 4ZZ -0.04056 0.00536 0.00318 0.05343 -0.10521 13 4XY 0.00000 -0.01246 -0.00739 0.03908 -0.07695 14 4XZ 0.00000 -0.00739 0.01246 -0.07695 -0.03908 15 4YZ 0.00000 0.00367 -0.00619 -0.12149 -0.06170 16 2 H 1S -0.05315 -0.08870 -0.05261 -0.34926 0.68772 17 2S -0.91771 -1.40362 -0.83248 0.06817 -0.13422 18 3PX -0.00265 -0.00463 -0.00275 -0.00723 0.01424 19 3PY 0.00815 0.00012 0.00007 -0.00377 0.00742 20 3PZ 0.00000 -0.00411 0.00693 0.04825 0.02450 21 3 H 1S -0.05315 0.08991 -0.05051 -0.42096 -0.64632 22 2S -0.91771 1.42277 -0.79933 0.08216 0.12614 23 3PX -0.00265 0.00470 -0.00264 -0.00871 -0.01338 24 3PY -0.00408 -0.00336 -0.00611 -0.03700 0.02906 25 3PZ -0.00706 0.00207 0.00345 0.02661 -0.00873 26 4 H 1S -0.05315 -0.00121 0.10312 0.77020 -0.04140 27 2S -0.91770 -0.01914 1.63183 -0.15031 0.00808 28 3PX -0.00265 -0.00006 0.00539 0.01594 -0.00086 29 3PY -0.00408 -0.00698 -0.00001 -0.00164 0.04702 30 3PZ 0.00706 -0.00403 -0.00016 0.00865 0.02663 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 1 1 N 1S -0.01152 0.00000 0.00001 0.06787 -0.07922 2 2S 0.12801 0.00000 -0.00009 -0.67783 -1.49879 3 2PX -0.96690 0.00001 -0.00003 -0.07974 -0.15967 4 2PY 0.00000 0.76345 0.45246 -0.00006 0.00000 5 2PZ 0.00002 0.45246 -0.76345 0.00010 0.00000 6 3S 0.16742 0.00000 0.00014 1.06780 3.94925 7 3PX 1.13534 -0.00002 0.00003 -0.05471 0.74733 8 3PY 0.00000 -1.33277 -0.78986 0.00010 0.00001 9 3PZ -0.00002 -0.78986 1.33277 -0.00017 -0.00003 10 4XX 0.04337 0.00000 -0.00002 -0.21488 -0.04251 11 4YY 0.08155 0.12564 0.07447 0.05896 -0.37783 12 4ZZ 0.08155 -0.12564 -0.07446 0.05898 -0.37783 13 4XY 0.00000 -0.11072 -0.06561 0.00001 0.00000 14 4XZ 0.00000 -0.06562 0.11072 -0.00001 -0.00001 15 4YZ 0.00000 -0.08598 0.14508 -0.00002 0.00000 16 2 H 1S -0.00346 0.39735 0.23557 0.64625 -0.30288 17 2S -0.20536 -1.36340 -0.80809 -0.58614 -0.77973 18 3PX 0.00869 0.06622 0.03924 -0.01077 0.08701 19 3PY -0.05280 -0.12725 -0.07543 -0.11195 0.01879 20 3PZ 0.00000 0.01854 -0.03128 0.00000 0.00000 21 3 H 1S -0.00346 -0.40261 0.22646 0.64625 -0.30288 22 2S -0.20536 1.38146 -0.77681 -0.58615 -0.77973 23 3PX 0.00870 -0.06710 0.03773 -0.01077 0.08701 24 3PY 0.02640 -0.04904 0.06370 0.05597 -0.00939 25 3PZ 0.04573 -0.12057 0.04695 0.09695 -0.01627 26 4 H 1S -0.00345 0.00526 -0.46177 0.64635 -0.30288 27 2S -0.20536 -0.01806 1.58467 -0.58646 -0.77975 28 3PX 0.00869 0.00088 -0.07697 -0.01076 0.08701 29 3PY 0.02640 0.03233 -0.07359 0.05599 -0.00939 30 3PZ -0.04573 0.01672 0.12829 -0.09698 0.01627 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65058 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01946 0.00000 0.00000 4 2PY -0.01736 0.00851 0.00000 0.00000 -0.14025 5 2PZ -0.00851 -0.01736 0.00000 0.00000 -0.07455 6 3S 0.00000 -0.00001 1.92981 0.00000 0.00000 7 3PX 0.00000 0.00000 0.68224 0.00000 0.00001 8 3PY -0.13957 0.06846 0.00000 -0.00001 0.61088 9 3PZ -0.06846 -0.13957 -0.00002 -0.00001 0.32471 10 4XX 0.00001 0.00002 -0.87790 0.00000 0.00000 11 4YY 0.32117 -0.15753 0.25682 0.00001 -0.34339 12 4ZZ -0.32118 0.15751 0.25682 -0.00001 0.34339 13 4XY 0.46494 -0.22806 0.00000 0.00000 0.19977 14 4XZ 0.22804 0.46495 0.00003 0.00000 0.10620 15 4YZ -0.18191 -0.37085 0.00000 -0.00001 0.21076 16 2 H 1S -0.06674 0.03274 -0.47185 -0.00001 0.46193 17 2S -0.02486 0.01219 -0.28017 0.00000 0.00465 18 3PX -0.24223 0.11882 -0.22798 0.00002 -0.31326 19 3PY -0.09219 0.04522 -0.00653 0.00000 -0.41653 20 3PZ 0.12112 0.24693 0.00000 0.58771 -0.16223 21 3 H 1S 0.06172 0.04143 -0.47185 0.00001 -0.44361 22 2S 0.02299 0.01543 -0.28017 0.00000 -0.00446 23 3PX 0.22401 0.15038 -0.22798 -0.00001 0.30083 24 3PY 0.09013 -0.22637 0.00327 0.50897 -0.35867 25 3PZ -0.15048 0.06461 0.00566 -0.29385 -0.25482 26 4 H 1S 0.00502 -0.07416 -0.47185 0.00000 -0.01832 27 2S 0.00187 -0.02762 -0.28018 0.00000 -0.00019 28 3PX 0.01822 -0.26920 -0.22798 -0.00001 0.01242 29 3PY 0.23418 0.06731 0.00327 -0.50896 -0.30746 30 3PZ 0.14321 -0.07943 -0.00565 -0.29385 -0.15844 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95070 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15530 -0.00001 3 2PX 0.00000 -0.00001 0.00000 0.09996 0.00000 4 2PY 0.07455 -0.03763 -0.17165 0.00000 -0.01723 5 2PZ -0.14025 -0.17165 0.03763 0.00000 0.03209 6 3S -0.00002 -0.00001 0.00001 0.40948 0.00000 7 3PX 0.00001 0.00000 0.00000 0.50872 -0.00001 8 3PY -0.32471 -0.01318 -0.06008 0.00000 0.17647 9 3PZ 0.61088 -0.06008 0.01317 -0.00001 -0.32871 10 4XX 0.00001 0.00003 -0.00001 0.76676 -0.00002 11 4YY 0.18253 -0.07465 -0.34054 -0.29376 0.31084 12 4ZZ -0.18254 0.07462 0.34055 -0.29376 -0.31083 13 4XY -0.10617 0.12627 0.57598 0.00000 0.26795 14 4XZ 0.19975 0.57598 -0.12625 -0.00003 -0.49910 15 4YZ 0.39652 0.39323 -0.08622 0.00000 0.66860 16 2 H 1S -0.24553 0.07323 0.33409 -0.07341 0.00394 17 2S -0.00247 -0.05849 -0.26684 -0.12524 0.07350 18 3PX 0.16651 0.12594 0.57448 -0.56269 0.18302 19 3PY 0.22141 -0.00830 -0.03788 -0.30778 0.04767 20 3PZ -0.30525 0.29861 -0.06547 0.00001 0.69854 21 3 H 1S -0.27727 -0.32595 -0.10362 -0.07341 0.00439 22 2S -0.00279 0.26034 0.08276 -0.12524 0.08182 23 3PX 0.18803 -0.56048 -0.17819 -0.56268 0.20373 24 3PY 0.12886 -0.09869 0.24643 0.15389 -0.61026 25 3PZ -0.36310 0.01432 -0.15584 0.26655 0.29106 26 4 H 1S 0.52282 0.25272 -0.23048 -0.07341 -0.00833 27 2S 0.00527 -0.20184 0.18408 -0.12524 -0.15532 28 3PX -0.35456 0.43454 -0.39629 -0.56270 -0.38674 29 3PY 0.22523 0.19272 0.18255 0.15389 0.07159 30 3PZ -0.41431 0.07817 0.13558 -0.26653 -0.07497 26 27 28 29 30 V V V V V Eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72566 0.00000 -0.00002 0.89692 3 2PX 0.00000 0.41191 0.00001 0.00001 -0.39012 4 2PY 0.03209 0.00000 0.73607 -0.40579 0.00000 5 2PZ 0.01723 0.00000 0.40579 0.73608 0.00001 6 3S 0.00000 2.02299 0.00000 -0.00003 2.56988 7 3PX 0.00000 0.40234 0.00001 0.00001 0.18348 8 3PY -0.32871 0.00000 0.85870 -0.47339 0.00000 9 3PZ -0.17647 0.00000 0.47339 0.85869 -0.00001 10 4XX -0.00001 -0.69944 0.00002 0.00004 -1.34712 11 4YY -0.57904 -0.11244 -0.72038 0.39714 -1.76463 12 4ZZ 0.57904 -0.11246 0.72037 -0.39717 -1.76463 13 4XY -0.49908 -0.00001 0.77929 -0.42958 0.00000 14 4XZ -0.26792 0.00002 0.42962 0.77926 -0.00001 15 4YZ 0.35895 0.00002 0.45856 0.83185 0.00000 16 2 H 1S -0.00734 -0.41679 0.91203 -0.50278 0.42437 17 2S -0.13691 -0.45541 0.56690 -0.31251 -0.38183 18 3PX -0.34089 0.28784 -0.40656 0.22413 -0.25283 19 3PY -0.08879 -0.66576 0.97119 -0.53539 0.43627 20 3PZ 0.37502 -0.00001 -0.04071 -0.07388 0.00001 21 3 H 1S 0.00709 -0.41679 -0.89144 -0.53844 0.42437 22 2S 0.13211 -0.45541 -0.55410 -0.33468 -0.38183 23 3PX 0.32893 0.28786 0.39740 0.24003 -0.25284 24 3PY 0.31869 0.33288 0.43687 0.34922 -0.21814 25 3PZ -0.28293 0.57656 0.84389 0.46044 -0.37782 26 4 H 1S 0.00026 -0.41677 -0.02059 1.04125 0.42438 27 2S 0.00480 -0.45540 -0.01280 0.64722 -0.38183 28 3PX 0.01197 0.28782 0.00918 -0.46414 -0.25282 29 3PY 0.68474 0.33287 -0.06208 -0.55584 -0.21814 30 3PZ 0.39893 -0.57656 -0.06116 0.95942 0.37783 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.04429 -0.08928 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.21145 0.45689 -0.30088 0.00000 0.00001 7 3PX 0.04941 -0.10652 0.51113 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.22065 10 4XX -0.00603 -0.02163 0.03927 0.00000 0.00000 11 4YY -0.01305 -0.00618 -0.00476 -0.01128 0.00000 12 4ZZ -0.01305 -0.00618 -0.00476 0.01128 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02856 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02856 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10456 -0.27043 0.00000 17 2S 0.00179 -0.00589 0.08173 -0.20087 0.00000 18 3PX 0.00462 -0.00939 0.01617 0.00658 0.00000 19 3PY -0.00717 0.01385 0.00863 -0.00678 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 21 3 H 1S -0.04860 0.10083 0.10456 0.13522 0.23420 22 2S 0.00179 -0.00589 0.08173 0.10044 0.17396 23 3PX 0.00462 -0.00939 0.01617 -0.00329 -0.00570 24 3PY 0.00359 -0.00692 -0.00431 0.00772 -0.00837 25 3PZ 0.00621 -0.01199 -0.00747 -0.00837 -0.00195 26 4 H 1S -0.04860 0.10083 0.10455 0.13522 -0.23420 27 2S 0.00179 -0.00589 0.08172 0.10044 -0.17396 28 3PX 0.00462 -0.00939 0.01617 -0.00329 0.00570 29 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 30 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 6 7 8 9 10 6 3S 0.58858 7 3PX -0.27933 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00001 -0.00001 0.00000 0.10620 10 4XX -0.03540 0.03302 0.00000 0.00000 0.00319 11 4YY -0.00459 -0.00324 -0.00543 0.00000 0.00009 12 4ZZ -0.00459 -0.00324 0.00543 0.00000 0.00009 13 4XY 0.00000 0.00000 0.01374 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01374 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00627 0.00000 16 2 H 1S 0.07486 0.07374 -0.13015 0.00000 0.00180 17 2S -0.03264 0.06525 -0.09668 0.00000 0.00483 18 3PX -0.01532 0.01365 0.00317 0.00000 0.00129 19 3PY 0.01215 0.00559 -0.00326 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 21 3 H 1S 0.07486 0.07375 0.06508 0.11272 0.00180 22 2S -0.03264 0.06526 0.04834 0.08372 0.00483 23 3PX -0.01533 0.01365 -0.00158 -0.00274 0.00129 24 3PY -0.00607 -0.00279 0.00371 -0.00403 0.00004 25 3PZ -0.01052 -0.00484 -0.00403 -0.00094 0.00006 26 4 H 1S 0.07486 0.07374 0.06508 -0.11272 0.00180 27 2S -0.03264 0.06525 0.04834 -0.08373 0.00483 28 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 29 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 30 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00001 0.00054 13 4XY -0.00070 0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S 0.00398 -0.00933 -0.01684 0.00000 0.00000 17 2S 0.00425 -0.00564 -0.01251 0.00000 0.00000 18 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 19 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 21 3 H 1S -0.00600 0.00065 0.00842 0.01459 0.00665 22 2S -0.00317 0.00178 0.00626 0.01084 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00036 -0.00016 24 3PY -0.00004 0.00034 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00006 26 4 H 1S -0.00600 0.00066 0.00842 -0.01459 -0.00665 27 2S -0.00317 0.00178 0.00626 -0.01084 -0.00494 28 3PX 0.00008 -0.00009 -0.00020 0.00035 0.00016 29 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 30 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX -0.00336 -0.00091 0.00064 19 3PY 0.00995 0.00430 -0.00016 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02786 -0.04410 0.00246 0.00395 0.00641 22 2S -0.04410 -0.03341 0.00342 -0.00015 0.00476 23 3PX 0.00246 0.00342 0.00050 -0.00001 -0.00016 24 3PY -0.00753 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00021 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02786 -0.04410 0.00246 0.00395 -0.00641 27 2S -0.04410 -0.03341 0.00342 -0.00015 -0.00476 28 3PX 0.00246 0.00342 0.00050 -0.00001 0.00016 29 3PY -0.00753 -0.00405 0.00014 -0.00047 0.00023 30 3PZ 0.00021 -0.00251 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13363 0.09861 23 3PX -0.00336 -0.00091 0.00064 24 3PY -0.00497 -0.00215 0.00008 0.00046 25 3PZ -0.00861 -0.00373 0.00014 0.00020 0.00069 26 4 H 1S -0.02786 -0.04410 0.00246 0.00358 -0.00662 27 2S -0.04410 -0.03341 0.00342 0.00420 -0.00225 28 3PX 0.00246 0.00342 0.00050 -0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00662 0.00225 -0.00009 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09861 28 3PX -0.00336 -0.00091 0.00064 29 3PY -0.00497 -0.00215 0.00008 0.00046 30 3PZ 0.00861 0.00373 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26543 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11458 10 4XX -0.00030 -0.01376 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.00393 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.01324 0.08075 0.00000 17 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 18 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 19 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 22 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 23 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 24 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 25 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 26 4 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 27 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 28 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 29 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 30 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.10620 10 4XX -0.02373 0.00000 0.00000 0.00000 0.00319 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00308 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.01593 0.06631 0.00000 0.00036 17 2S -0.02293 0.01370 0.04786 0.00000 0.00188 18 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 19 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 22 2S -0.02293 0.01370 0.01197 0.03589 0.00188 23 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 27 2S -0.02294 0.01370 0.01197 0.03590 0.00188 28 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 30 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 16 2 H 1S 0.00181 -0.00134 0.00386 0.00000 0.00000 17 2S 0.00188 -0.00213 0.00059 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 19 3PY -0.00004 -0.00006 0.00011 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00011 21 3 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 22 2S -0.00125 0.00076 0.00015 0.00044 0.00024 23 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 24 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 25 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 26 4 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 27 2S -0.00125 0.00076 0.00015 0.00044 0.00024 28 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 29 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 30 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 22 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 25 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 26 4 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 27 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 30 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00064 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00000 0.00000 0.00027 27 2S -0.00844 -0.01564 0.00000 0.00000 0.00027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.96721 4 2PY 0.75595 5 2PZ 0.75595 6 3S 0.90994 7 3PX 0.77849 8 3PY 0.39489 9 3PZ 0.39489 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00879 13 4XY 0.00869 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00837 19 3PY 0.01165 20 3PZ 0.00448 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00837 24 3PY 0.00628 25 3PZ 0.00986 26 4 H 1S 0.51679 27 2S 0.21969 28 3PX 0.00837 29 3PY 0.00628 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337976 0.337976 0.337976 2 H 0.337976 0.487752 -0.032369 -0.032369 3 H 0.337976 -0.032369 0.487752 -0.032369 4 H 0.337976 -0.032369 -0.032369 0.487752 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 168.6058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7689 YY= -6.1591 ZZ= -6.1591 XY= -2.2703 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2601 YY= -1.1301 ZZ= -1.1301 XY= -2.2703 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1745 YYY= 21.9493 ZZZ= -0.0002 XYY= -6.2885 XXY= 3.4045 XXZ= 0.0001 XZZ= -9.0799 YZZ= 8.3416 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.3756 YYYY= -61.7993 ZZZZ= -9.7161 XXXY= 32.1819 XXXZ= 0.0002 YYYX= 28.5083 YYYZ= 0.0003 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -20.7277 XXZZ= -16.5420 YYZZ= -14.4401 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 12.7148 N-N= 1.189458096895D+01 E-N=-1.556687084710D+02 KE= 5.604587079684D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305679 21.960789 2 O -0.844663 1.812565 3 O -0.450299 1.310118 4 O -0.450299 1.310121 5 O -0.253177 1.629344 6 V 0.079854 1.024130 7 V 0.169229 1.055069 8 V 0.169229 1.055067 9 V 0.678510 1.653211 10 V 0.678512 1.653213 11 V 0.714369 2.707922 12 V 0.875557 2.900608 13 V 0.875558 2.900609 14 V 0.885540 2.592123 15 V 1.133725 2.048003 16 V 1.418783 2.413208 17 V 1.418785 2.413210 18 V 1.830508 2.869829 19 V 2.093780 2.922639 20 V 2.242221 3.248028 21 V 2.242227 3.248029 22 V 2.346402 3.392928 23 V 2.346402 3.392928 24 V 2.792580 3.726790 25 V 2.950695 3.924539 26 V 2.950699 3.924544 27 V 3.198542 5.751809 28 V 3.428967 5.351954 29 V 3.428972 5.351968 30 V 3.904614 8.821245 Total kinetic energy from orbitals= 5.604587079684D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 population analysis Storage needed: 2904 in NPA, 3721 in NBO (1703935888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20837 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.83297 -0.21388 6 N 1 px Ryd( 3p) 0.00520 0.73498 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.37252 -0.16298 10 N 1 pz Ryd( 3p) 0.00158 0.77568 11 N 1 dxy Ryd( 3d) 0.00163 2.29434 12 N 1 dxz Ryd( 3d) 0.00163 2.29434 13 N 1 dyz Ryd( 3d) 0.00016 2.41119 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16257 15 N 1 dz2 Ryd( 3d) 0.00060 2.32831 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00066 2.40558 19 H 2 py Ryd( 2p) 0.00053 2.93334 20 H 2 pz Ryd( 2p) 0.00034 2.31980 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00066 2.40559 24 H 3 py Ryd( 2p) 0.00039 2.47319 25 H 3 pz Ryd( 2p) 0.00048 2.77994 26 H 4 S Val( 1S) 0.62250 0.13597 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00066 2.40557 29 H 4 py Ryd( 2p) 0.00039 2.47319 30 H 4 pz Ryd( 2p) 0.00048 2.77997 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11103 0.01429 8.12514 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62250 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 -0.2910 0.0052 0.8155 0.0277 0.0000 0.0000 0.0281 0.0000 0.0000 0.0032 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0289 0.0000 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4077 0.0138 0.7062 0.0240 0.0140 0.0243 0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 -0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2909 -0.0052 0.4078 0.0138 -0.7062 -0.0240 0.0140 -0.0243 -0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0250 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 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. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 0.0155 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.42( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 -0.0017 0.0000 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 -0.1501 0.0001 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 0.0009 0.0015 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0750 0.1300 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.8660 -0.5000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.5218 0.0009 -0.0015 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0750 -0.1300 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 0.5000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 293.0 90.0 288.7 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 49.7 34.9 55.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 49.7 145.1 55.9 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16767 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20801 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.77341 11. RY*( 6) N 1 0.00000 2.29045 12. RY*( 7) N 1 0.00000 2.29044 13. RY*( 8) N 1 0.00000 2.40939 14. RY*( 9) N 1 0.00000 2.16323 15. RY*( 10) N 1 0.00000 2.32726 16. RY*( 1) H 2 0.00112 1.11325 17. RY*( 2) H 2 0.00045 1.84849 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94718 20. RY*( 1) H 3 0.00112 1.11325 21. RY*( 2) H 3 0.00045 1.84849 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94718 24. RY*( 1) H 4 0.00112 1.11323 25. RY*( 2) H 4 0.00045 1.84851 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94719 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48620 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-35-1\SP\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\15-Nov-2013 \0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ult rafine scf=conver=9\\NH3 population analysis\\0,1\N,0,1.49290049,-1.22 95123,0.0000077\H,0,1.8903475,-2.16668714,-0.00000487\H,0,1.89036417,- 0.76092134,0.81161467\H,0,1.89032339,-0.7609246,-0.8116165\\Version=ES 64L-G09RevD.01\HF=-56.5577687\RMSD=7.492e-10\Dipole=0.7264583,0.000002 6,-0.000019\Quadrupole=1.6803438,-0.8401722,-0.8401716,-1.6878788,-0.0 000047,0.000052\PG=C01 [X(H3N1)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 34.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 20:59:47 2013.