Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73365/Gau-12674.inp -scrdir=/home/scan-user-1/run/73365/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12675. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3925318.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------ NH3 MO ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.14865 -3.91803 -0.00001 H 0.54608 -4.85521 0.00003 H 0.5461 -3.44948 0.81163 H 0.54605 -3.44942 -0.81166 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.148652 -3.918033 -0.000005 2 1 0 0.546082 -4.855213 0.000033 3 1 0 0.546100 -3.449477 0.811633 4 1 0 0.546052 -3.449422 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000008 -0.000002 -0.119228 2 1 0 -0.484523 -0.802213 0.278194 3 1 0 -0.452559 0.820676 0.278188 4 1 0 0.937028 -0.018449 0.278214 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7476477 293.7133212 190.3064536 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944645612 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1020846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685180 A.U. after 10 cycles Convg = 0.3587D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45029 -0.25317 1 1 N 1S 0.99274 -0.20027 -0.00001 0.00000 0.07653 2 2S 0.03460 0.41531 0.00001 0.00000 -0.16190 3 2PX 0.00000 -0.00001 0.47757 -0.03391 0.00000 4 2PY 0.00000 0.00000 0.03391 0.47758 0.00000 5 2PZ 0.00146 0.10802 0.00000 0.00000 0.55314 6 3S 0.00385 0.41233 0.00003 0.00000 -0.35250 7 3PX 0.00000 0.00000 0.22985 -0.01632 0.00000 8 3PY 0.00000 0.00000 0.01632 0.22986 0.00000 9 3PZ -0.00028 0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 0.01168 -0.00153 -0.00275 11 4YY -0.00795 -0.00785 -0.01168 0.00153 -0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 0.03761 13 4XY 0.00000 0.00000 -0.00176 -0.01349 0.00000 14 4XZ 0.00000 0.00000 0.02975 -0.00211 0.00000 15 4YZ 0.00000 0.00000 0.00211 0.02975 0.00000 16 2 H 1S 0.00011 0.14704 -0.16275 -0.23080 0.06579 17 2S -0.00042 0.02021 -0.12089 -0.17144 0.06993 18 3PX -0.00012 0.00948 0.00706 -0.00946 0.00218 19 3PY -0.00020 0.01570 -0.00903 -0.00105 0.00361 20 3PZ 0.00007 -0.00522 0.00396 0.00562 0.01563 21 3 H 1S 0.00011 0.14703 -0.11851 0.25635 0.06579 22 2S -0.00042 0.02021 -0.08802 0.19042 0.06993 23 3PX -0.00012 0.00885 0.00898 0.00792 0.00204 24 3PY 0.00021 -0.01606 0.00835 -0.00297 -0.00369 25 3PZ 0.00007 -0.00522 0.00288 -0.00624 0.01563 26 4 H 1S 0.00011 0.14702 0.28126 -0.02554 0.06580 27 2S -0.00042 0.02021 0.20891 -0.01897 0.06994 28 3PX 0.00024 -0.01833 -0.00703 0.00090 -0.00422 29 3PY 0.00000 0.00036 0.00132 0.01304 0.00008 30 3PZ 0.00007 -0.00522 -0.00685 0.00062 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00001 -0.40285 0.10368 0.00708 -0.34629 4 2PY 0.00000 0.10368 0.40284 -0.34629 -0.00708 5 2PZ 0.19606 0.00000 0.00000 0.00001 0.00004 6 3S 1.81055 0.00010 -0.00004 -0.00001 -0.00005 7 3PX 0.00000 -0.97069 0.24984 -0.02222 1.08755 8 3PY 0.00001 0.24982 0.97066 1.08746 0.02224 9 3PZ 0.47374 0.00000 -0.00001 -0.00002 -0.00004 10 4XX -0.04056 0.00611 -0.00119 0.00938 -0.11765 11 4YY -0.04056 -0.00611 0.00119 -0.00937 0.11762 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00138 0.00706 0.13583 0.01082 14 4XZ 0.00000 -0.01403 0.00361 0.00176 -0.08629 15 4YZ 0.00000 0.00361 0.01403 -0.08628 -0.00176 16 2 H 1S -0.05315 -0.02961 0.09878 0.65197 0.41210 17 2S -0.91768 -0.46885 1.56315 -0.12728 -0.08034 18 3PX 0.00422 -0.00658 -0.00205 -0.02112 0.04147 19 3PY 0.00698 0.00402 0.00109 0.02097 -0.01984 20 3PZ -0.00265 -0.00155 0.00516 0.01349 0.00853 21 3 H 1S -0.05315 -0.07073 -0.07506 -0.68291 0.35850 22 2S -0.91769 -1.11934 -1.18755 0.13333 -0.06990 23 3PX 0.00394 -0.00509 0.00489 0.01847 0.04384 24 3PY -0.00714 -0.00291 0.00258 0.01860 0.01974 25 3PZ -0.00265 -0.00369 -0.00392 -0.01413 0.00742 26 4 H 1S -0.05317 0.10036 -0.02373 0.03095 -0.77076 27 2S -0.91773 1.58804 -0.37554 -0.00605 0.15043 28 3PX -0.00815 0.00017 0.00012 0.00073 0.00835 29 3PY 0.00016 0.00185 0.00784 0.05407 0.00201 30 3PZ -0.00265 0.00524 -0.00124 0.00064 -0.01595 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 1 1 N 1S -0.01152 -0.00006 0.00002 0.06787 -0.07921 2 2S 0.12800 0.00056 -0.00019 -0.67775 -1.49883 3 2PX -0.00001 0.87471 -0.14993 0.00076 0.00001 4 2PY -0.00001 -0.14994 -0.87470 0.00012 0.00000 5 2PZ -0.96691 0.00008 -0.00002 -0.07971 -0.15967 6 3S 0.16742 -0.00084 0.00029 1.06762 3.94927 7 3PX 0.00004 -1.52700 0.26175 -0.00122 -0.00013 8 3PY 0.00002 0.26174 1.52696 -0.00021 0.00001 9 3PZ 1.13532 0.00004 -0.00002 -0.05476 0.74728 10 4XX 0.08154 -0.14519 0.01614 0.05887 -0.37784 11 4YY 0.08155 0.14511 -0.01612 0.05911 -0.37781 12 4ZZ 0.04337 0.00018 -0.00006 -0.21488 -0.04254 13 4XY 0.00000 -0.01863 -0.16762 0.00003 0.00000 14 4XZ -0.00001 -0.12685 0.02175 -0.00014 0.00003 15 4YZ 0.00000 0.02174 0.12684 -0.00002 0.00000 16 2 H 1S -0.00343 0.16800 -0.42986 0.64658 -0.30286 17 2S -0.20535 -0.57783 1.47540 -0.58709 -0.77978 18 3PX -0.02729 0.00111 0.08255 -0.05790 0.00971 19 3PY -0.04520 -0.06363 0.11100 -0.09592 0.01607 20 3PZ 0.00869 0.02810 -0.07167 -0.01072 0.08699 21 3 H 1S -0.00344 0.28760 0.36116 0.64647 -0.30287 22 2S -0.20536 -0.98823 -1.23878 -0.58668 -0.77977 23 3PX -0.02549 -0.01964 -0.07570 -0.05405 0.00907 24 3PY 0.04624 0.09446 0.09031 0.09809 -0.01644 25 3PZ 0.00869 0.04803 0.06015 -0.01074 0.08699 26 4 H 1S -0.00348 -0.45724 0.06923 0.64584 -0.30281 27 2S -0.20535 1.56748 -0.23710 -0.58489 -0.77971 28 3PX 0.05279 -0.14642 0.02143 0.11180 -0.01878 29 3PY -0.00104 -0.00255 -0.03637 -0.00220 0.00037 30 3PZ 0.00870 -0.07609 0.01150 -0.01084 0.08702 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00001 2 2S 0.00004 -0.00001 -0.65056 0.00000 0.00005 3 2PX -0.01933 0.00051 0.00000 0.00000 -0.15884 4 2PY -0.00051 -0.01931 0.00000 0.00006 0.00259 5 2PZ 0.00002 0.00000 -0.01946 0.00000 0.00000 6 3S -0.00011 0.00002 1.92968 0.00000 -0.00018 7 3PX -0.15540 0.00410 -0.00003 -0.00002 0.69178 8 3PY -0.00411 -0.15541 0.00001 -0.00024 -0.01127 9 3PZ -0.00002 0.00000 0.68219 0.00000 -0.00005 10 4XX -0.35639 0.03054 0.25687 -0.00001 0.38853 11 4YY 0.35646 -0.03054 0.25679 0.00001 -0.38857 12 4ZZ -0.00004 0.00000 -0.87790 0.00000 0.00006 13 4XY 0.03527 0.41153 0.00000 0.00016 -0.01919 14 4XZ 0.51767 -0.01368 0.00001 -0.00001 0.22626 15 4YZ 0.01367 0.51772 0.00000 -0.00011 -0.00369 16 2 H 1S -0.04008 -0.06260 -0.47182 -0.00018 0.26316 17 2S -0.01491 -0.02332 -0.28016 -0.00001 0.00270 18 3PX 0.16961 -0.17166 -0.00341 0.50309 -0.37836 19 3PY -0.16715 0.00268 -0.00557 -0.30371 -0.04861 20 3PZ -0.14555 -0.22721 -0.22798 0.00010 -0.17841 21 3 H 1S -0.03415 0.06602 -0.47182 0.00016 0.26009 22 2S -0.01270 0.02459 -0.28016 0.00002 0.00266 23 3PX 0.19111 0.15470 -0.00318 -0.51465 -0.37588 24 3PY 0.15929 -0.01883 0.00570 -0.28367 0.06046 25 3PZ -0.12401 0.23965 -0.22797 -0.00009 -0.17631 26 4 H 1S 0.07428 -0.00343 -0.47184 0.00002 -0.52314 27 2S 0.02767 -0.00128 -0.28012 0.00000 -0.00525 28 3PX -0.10229 0.01014 0.00652 0.01158 -0.47163 29 3PY 0.01469 0.27458 -0.00013 0.58768 0.00813 30 3PZ 0.26950 -0.01243 -0.22800 -0.00001 0.35473 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00001 -0.15527 0.00000 3 2PX -0.00259 0.01812 -0.17479 0.00003 0.00079 4 2PY -0.15882 -0.17477 -0.01812 0.00000 0.03637 5 2PZ 0.00000 0.00000 -0.00001 0.09996 0.00001 6 3S -0.00001 -0.00001 -0.00004 0.40943 0.00002 7 3PX 0.01129 0.00636 -0.06125 0.00000 -0.00805 8 3PY 0.69170 -0.06121 -0.00634 0.00001 -0.37303 9 3PZ -0.00001 -0.00001 0.00001 0.50870 0.00001 10 4XX -0.01663 -0.05634 0.34396 -0.29370 -0.02463 11 4YY 0.01663 0.05635 -0.34403 -0.29379 0.02462 12 4ZZ 0.00000 -0.00001 0.00008 0.76673 0.00002 13 4XY -0.44867 -0.39726 -0.06508 0.00001 -0.75824 14 4XZ 0.00369 -0.06079 0.58650 -0.00010 -0.01222 15 4YZ 0.22620 0.58650 0.06080 0.00002 -0.56638 16 2 H 1S 0.45217 0.27298 0.20604 -0.07339 -0.00724 17 2S 0.00453 -0.21804 -0.16457 -0.12522 -0.13477 18 3PX -0.06178 -0.17364 0.19680 -0.15908 -0.38341 19 3PY -0.43899 0.06872 -0.14616 -0.26347 0.12941 20 3PZ -0.30660 0.46941 0.35431 -0.56272 -0.33546 21 3 H 1S -0.45394 -0.31492 0.13336 -0.07339 0.00722 22 2S -0.00454 0.25155 -0.10653 -0.12522 0.13447 23 3PX 0.04699 0.12162 0.23921 -0.14860 0.39038 24 3PY -0.44150 0.02629 0.14918 0.26951 0.11567 25 3PZ 0.30781 -0.54156 0.22935 -0.56273 0.33471 26 4 H 1S 0.00177 0.04194 -0.33936 -0.07338 0.00001 27 2S 0.00001 -0.03351 0.27113 -0.12527 0.00028 28 3PX -0.00521 0.01072 -0.03771 0.30774 0.01544 29 3PY -0.34548 0.30328 0.03826 -0.00608 0.79267 30 3PZ -0.00119 0.07216 -0.58375 -0.56260 0.00072 26 27 28 29 30 V V V V V Eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 1 1 N 1S 0.00000 -0.20401 0.00001 0.00001 -0.43094 2 2S 0.00008 0.72562 -0.00008 -0.00003 0.89695 3 2PX -0.03642 0.00000 0.83954 0.03971 0.00005 4 2PY 0.00078 0.00002 -0.03970 0.83956 0.00000 5 2PZ 0.00005 0.41188 -0.00005 -0.00002 -0.39009 6 3S 0.00003 2.02298 -0.00018 -0.00005 2.56983 7 3PX 0.37301 0.00000 0.97948 0.04632 -0.00002 8 3PY -0.00806 0.00003 -0.04631 0.97939 0.00000 9 3PZ 0.00003 0.40231 -0.00005 -0.00001 0.18346 10 4XX -0.65675 -0.11224 0.82247 -0.00973 -1.76470 11 4YY 0.65676 -0.11261 -0.82251 0.00975 -1.76457 12 4ZZ 0.00005 -0.69949 0.00004 0.00001 -1.34710 13 4XY 0.02845 -0.00001 -0.01121 -0.94993 -0.00001 14 4XZ 0.56630 -0.00001 0.88885 0.04204 0.00002 15 4YZ -0.01223 0.00003 -0.04202 0.88874 0.00000 16 2 H 1S 0.00415 -0.41673 0.49571 0.91593 0.42438 17 2S 0.07741 -0.45538 0.30814 0.56931 -0.38183 18 3PX -0.56248 -0.34410 0.20943 0.53863 0.22553 19 3PY 0.39827 -0.56987 0.49021 0.81413 0.37346 20 3PZ 0.19281 0.28780 -0.22093 -0.40830 -0.25281 21 3 H 1S 0.00418 -0.41676 0.54542 -0.88720 0.42436 22 2S 0.07792 -0.45541 0.33903 -0.55145 -0.38182 23 3PX -0.57625 -0.32142 0.21755 -0.49491 0.21065 24 3PY -0.37538 0.58301 -0.54332 0.80598 -0.38205 25 3PZ 0.19408 0.28780 -0.24309 0.39548 -0.25280 26 4 H 1S -0.00834 -0.41683 -1.04091 -0.02869 0.42436 27 2S -0.15543 -0.45543 -0.64705 -0.01783 -0.38181 28 3PX 0.10087 0.66568 1.10833 0.02889 -0.43619 29 3PY -0.00049 -0.01312 -0.01950 -0.08484 0.00859 30 3PZ -0.38691 0.28791 0.46401 0.01278 -0.25284 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45845 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.04429 -0.08928 0.00000 0.00000 0.63526 6 3S -0.21145 0.45689 0.00002 0.00000 -0.30087 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22066 0.00000 9 3PZ 0.04941 -0.10652 0.00000 0.00000 0.51114 10 4XX -0.01305 -0.00618 0.01126 -0.00067 -0.00476 11 4YY -0.01305 -0.00618 -0.01126 0.00067 -0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 0.03927 13 4XY 0.00000 0.00000 -0.00077 -0.01301 0.00000 14 4XZ 0.00000 0.00000 0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02856 0.00000 16 2 H 1S -0.04860 0.10083 -0.13981 -0.23149 0.10455 17 2S 0.00179 -0.00589 -0.10384 -0.17195 0.08172 18 3PX -0.00371 0.00716 0.00738 -0.00855 0.00446 19 3PY -0.00614 0.01186 -0.00855 -0.00161 0.00738 20 3PZ 0.00462 -0.00939 0.00340 0.00563 0.01617 21 3 H 1S -0.04860 0.10083 -0.13058 0.23682 0.10455 22 2S 0.00179 -0.00589 -0.09699 0.17591 0.08172 23 3PX -0.00346 0.00669 0.00804 0.00817 0.00417 24 3PY 0.00628 -0.01213 0.00817 -0.00227 -0.00755 25 3PZ 0.00462 -0.00939 0.00318 -0.00576 0.01617 26 4 H 1S -0.04860 0.10083 0.27037 -0.00532 0.10456 27 2S 0.00178 -0.00589 0.20083 -0.00396 0.08173 28 3PX 0.00717 -0.01385 -0.00677 0.00038 -0.00863 29 3PY -0.00014 0.00027 0.00038 0.01254 0.00017 30 3PZ 0.00462 -0.00939 -0.00658 0.00013 0.01617 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00001 0.10619 8 3PY 0.00000 0.00000 0.10620 9 3PZ -0.27932 0.00000 0.00000 0.41438 10 4XX -0.00459 0.00542 -0.00032 -0.00324 0.00054 11 4YY -0.00460 -0.00542 0.00032 -0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 0.03302 0.00009 13 4XY 0.00000 -0.00037 -0.00626 0.00000 0.00000 14 4XZ 0.00000 0.01374 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.01374 0.00000 -0.00004 16 2 H 1S 0.07486 -0.06729 -0.11142 0.07374 -0.00577 17 2S -0.03264 -0.04998 -0.08276 0.06525 -0.00300 18 3PX 0.00628 0.00355 -0.00412 0.00289 0.00003 19 3PY 0.01040 -0.00412 -0.00078 0.00478 -0.00047 20 3PZ -0.01532 0.00164 0.00271 0.01365 0.00007 21 3 H 1S 0.07486 -0.06285 0.11398 0.07374 -0.00622 22 2S -0.03264 -0.04668 0.08466 0.06525 -0.00333 23 3PX 0.00587 0.00387 0.00393 0.00270 0.00004 24 3PY -0.01064 0.00393 -0.00109 -0.00489 0.00047 25 3PZ -0.01532 0.00153 -0.00277 0.01365 0.00008 26 4 H 1S 0.07487 0.13013 -0.00256 0.07375 0.00398 27 2S -0.03263 0.09665 -0.00190 0.06526 0.00424 28 3PX -0.01214 -0.00326 0.00018 -0.00559 0.00014 29 3PY 0.00024 0.00018 0.00604 0.00011 -0.00001 30 3PZ -0.01532 -0.00317 0.00006 0.01365 -0.00017 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ -0.00070 0.00000 -0.00005 0.00178 15 4YZ 0.00004 0.00000 -0.00081 0.00000 0.00178 16 2 H 1S 0.00042 0.00180 0.00680 -0.00871 -0.01442 17 2S 0.00160 0.00483 0.00505 -0.00647 -0.01071 18 3PX -0.00035 -0.00004 0.00023 0.00046 -0.00053 19 3PY -0.00006 -0.00006 0.00006 -0.00053 -0.00010 20 3PZ -0.00008 0.00129 -0.00017 0.00021 0.00035 21 3 H 1S 0.00088 0.00180 -0.00650 -0.00813 0.01475 22 2S 0.00194 0.00483 -0.00483 -0.00604 0.01096 23 3PX -0.00033 -0.00003 -0.00025 0.00050 0.00051 24 3PY 0.00007 0.00006 0.00005 0.00051 -0.00014 25 3PZ -0.00009 0.00129 0.00016 0.00020 -0.00036 26 4 H 1S -0.00932 0.00180 -0.00030 0.01684 -0.00033 27 2S -0.00563 0.00483 -0.00022 0.01251 -0.00025 28 3PX 0.00047 0.00007 0.00000 -0.00042 0.00002 29 3PY 0.00000 0.00000 -0.00036 0.00002 0.00078 30 3PZ 0.00016 0.00129 0.00001 -0.00041 0.00001 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX 0.00514 0.00222 0.00047 19 3PY 0.00851 0.00368 0.00021 0.00068 20 3PZ -0.00336 -0.00091 -0.00008 -0.00013 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00345 0.00669 0.00246 22 2S -0.04410 -0.03341 -0.00416 0.00233 0.00342 23 3PX -0.00371 -0.00424 0.00015 0.00011 0.00013 24 3PY -0.00655 -0.00216 -0.00015 -0.00068 0.00008 25 3PZ 0.00246 0.00342 0.00013 -0.00009 0.00050 26 4 H 1S -0.02787 -0.04410 0.00753 0.00006 0.00246 27 2S -0.04410 -0.03340 0.00400 -0.00259 0.00342 28 3PX -0.00407 0.00006 -0.00048 -0.00048 0.00001 29 3PY -0.00633 -0.00476 -0.00022 -0.00004 0.00016 30 3PZ 0.00246 0.00342 -0.00014 0.00007 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX 0.00480 0.00208 0.00045 24 3PY -0.00871 -0.00377 -0.00020 0.00070 25 3PZ -0.00336 -0.00091 -0.00008 0.00014 0.00064 26 4 H 1S -0.02787 -0.04410 0.00752 -0.00036 0.00246 27 2S -0.04410 -0.03341 0.00410 0.00243 0.00342 28 3PX -0.00382 0.00025 -0.00045 0.00050 0.00001 29 3PY 0.00649 0.00476 0.00024 -0.00007 -0.00016 30 3PZ 0.00246 0.00342 -0.00014 -0.00007 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00995 -0.00430 0.00081 29 3PY 0.00020 0.00008 -0.00001 0.00034 30 3PZ -0.00336 -0.00091 0.00016 0.00000 0.00064 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 0.45845 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63526 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11459 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 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 0.02158 0.05917 0.01324 17 2S 0.00014 -0.00249 0.00963 0.02641 0.00622 18 3PX -0.00009 0.00109 0.00020 0.00170 0.00044 19 3PY -0.00025 0.00299 0.00170 0.00029 0.00120 20 3PZ -0.00009 0.00117 0.00034 0.00092 0.00107 21 3 H 1S -0.00165 0.02604 0.01883 0.06192 0.01324 22 2S 0.00014 -0.00249 0.00840 0.02763 0.00622 23 3PX -0.00008 0.00095 0.00034 0.00155 0.00038 24 3PY -0.00026 0.00313 0.00155 0.00045 0.00126 25 3PZ -0.00009 0.00117 0.00029 0.00096 0.00108 26 4 H 1S -0.00165 0.02603 0.08071 0.00003 0.01324 27 2S 0.00014 -0.00249 0.03602 0.00001 0.00622 28 3PX -0.00034 0.00408 0.00204 0.00000 0.00164 29 3PY 0.00000 0.00000 0.00000 0.00184 0.00000 30 3PZ -0.00009 0.00117 0.00125 0.00000 0.00107 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00000 0.10619 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41438 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 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 0.01772 0.04859 0.01593 -0.00131 17 2S -0.02293 0.01279 0.03507 0.01370 -0.00118 18 3PX 0.00064 0.00060 0.00049 0.00017 0.00000 19 3PY 0.00175 0.00049 -0.00003 0.00047 -0.00011 20 3PZ 0.00128 0.00010 0.00026 0.00263 -0.00001 21 3 H 1S 0.03036 0.01546 0.05085 0.01593 -0.00134 22 2S -0.02293 0.01116 0.03670 0.01370 -0.00131 23 3PX 0.00056 0.00069 0.00045 0.00015 0.00000 24 3PY 0.00183 0.00045 -0.00004 0.00049 -0.00011 25 3PZ 0.00128 0.00008 0.00028 0.00263 -0.00001 26 4 H 1S 0.03036 0.06628 0.00003 0.01593 0.00181 27 2S -0.02293 0.04784 0.00002 0.01370 0.00187 28 3PX 0.00239 0.00009 0.00000 0.00064 -0.00004 29 3PY 0.00000 0.00000 0.00145 0.00000 0.00000 30 3PZ 0.00128 0.00036 0.00000 0.00263 0.00005 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00016 0.00036 0.00163 0.00103 0.00283 17 2S 0.00068 0.00188 0.00025 0.00016 0.00043 18 3PX -0.00010 0.00000 -0.00001 0.00001 0.00009 19 3PY -0.00001 -0.00001 0.00001 0.00009 0.00002 20 3PZ 0.00002 0.00008 0.00003 -0.00002 -0.00005 21 3 H 1S 0.00034 0.00036 0.00149 0.00090 0.00296 22 2S 0.00083 0.00188 0.00023 0.00014 0.00045 23 3PX -0.00009 0.00000 -0.00002 0.00002 0.00008 24 3PY -0.00001 -0.00001 0.00001 0.00008 0.00002 25 3PZ 0.00002 0.00008 0.00003 -0.00001 -0.00005 26 4 H 1S -0.00134 0.00036 0.00000 0.00386 0.00000 27 2S -0.00213 0.00188 0.00000 0.00059 0.00000 28 3PX -0.00006 -0.00002 0.00000 0.00011 0.00000 29 3PY 0.00000 0.00000 -0.00011 0.00000 0.00011 30 3PZ -0.00001 0.00008 0.00000 -0.00006 0.00000 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00047 19 3PY 0.00000 0.00000 0.00000 0.00068 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00000 0.00027 0.00000 22 2S -0.00844 -0.01565 -0.00001 0.00028 0.00000 23 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 24 3PY 0.00027 0.00026 0.00000 0.00004 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00042 -0.00015 0.00000 28 3PX 0.00015 -0.00001 0.00002 0.00001 0.00000 29 3PY 0.00013 0.00027 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00045 24 3PY 0.00000 0.00000 0.00000 0.00070 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00026 0.00001 0.00000 27 2S -0.00844 -0.01564 0.00042 -0.00015 0.00000 28 3PX 0.00013 -0.00003 0.00002 0.00001 0.00000 29 3PY 0.00014 0.00029 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00081 29 3PY 0.00000 0.00000 0.00000 0.00034 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75594 4 2PY 0.75595 5 2PZ 0.96721 6 3S 0.90994 7 3PX 0.39489 8 3PY 0.39490 9 3PZ 0.77850 10 4XX -0.00879 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21969 18 3PX 0.00640 19 3PY 0.00973 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00615 24 3PY 0.00998 25 3PZ 0.00837 26 4 H 1S 0.51678 27 2S 0.21970 28 3PX 0.01165 29 3PY 0.00449 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337974 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337974 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239012 3 H 0.239010 4 H 0.239014 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 26.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1589 YY= -6.1593 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8547 YY= 0.8543 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7675 YYY= 0.0454 ZZZ= 1.6140 XYY= -0.7676 XXY= -0.0454 XXZ= 0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8494 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.3110 YYYX= 0.0000 YYYZ= 0.0184 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2735 XXYZ= -0.0184 YYXZ= -0.3110 ZZXY= 0.0000 N-N= 1.189446456119D+01 E-N=-1.556684587044D+02 KE= 5.604582042528D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305680 21.960789 2 O -0.844655 1.812566 3 O -0.450305 1.310098 4 O -0.450291 1.310119 5 O -0.253172 1.629338 6 V 0.079852 1.024145 7 V 0.169225 1.055075 8 V 0.169228 1.055072 9 V 0.678501 1.653209 10 V 0.678530 1.653227 11 V 0.714370 2.707937 12 V 0.875550 2.900613 13 V 0.875556 2.900605 14 V 0.885520 2.592067 15 V 1.133711 2.047998 16 V 1.418775 2.413195 17 V 1.418803 2.413223 18 V 1.830524 2.869841 19 V 2.093763 2.922617 20 V 2.242159 3.247994 21 V 2.242229 3.248047 22 V 2.346396 3.392898 23 V 2.346426 3.392917 24 V 2.792534 3.726732 25 V 2.950668 3.924503 26 V 2.950715 3.924565 27 V 3.198526 5.751740 28 V 3.428924 5.351872 29 V 3.428971 5.351929 30 V 3.904615 8.821228 Total kinetic energy from orbitals= 5.604582042528D+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 MO 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 1.20835 4 N 1 S Ryd( 4S) 0.00000 3.73005 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77569 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77567 9 N 1 pz Val( 2p) 1.83298 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41125 12 N 1 dxz Ryd( 3d) 0.00163 2.29434 13 N 1 dyz Ryd( 3d) 0.00163 2.29426 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41116 15 N 1 dz2 Ryd( 3d) 0.00194 2.07971 16 H 2 S Val( 1S) 0.62250 0.13597 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00039 2.48380 19 H 2 py Ryd( 2p) 0.00048 2.76936 20 H 2 pz Ryd( 2p) 0.00066 2.40556 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) 0.00038 2.46287 24 H 3 py Ryd( 2p) 0.00049 2.79028 25 H 3 pz Ryd( 2p) 0.00066 2.40555 26 H 4 S Val( 1S) 0.62249 0.13594 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00053 2.93306 29 H 4 py Ryd( 2p) 0.00034 2.32002 30 H 4 pz Ryd( 2p) 0.00066 2.40555 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11104 0.01429 8.12515 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 0.62249 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 ( 99.7316% 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 9.99429 0.00571 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 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.4216 -0.0143 -0.6981 -0.0237 0.2909 -0.0052 0.0077 -0.0145 -0.0240 -0.0041 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0149 0.0248 -0.0072 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 -0.3938 -0.0134 0.7141 0.0242 0.2909 -0.0052 -0.0074 -0.0136 0.0246 -0.0047 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0140 -0.0253 -0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.8153 0.0276 -0.0161 -0.0005 0.2910 -0.0052 -0.0003 0.0281 -0.0006 0.0087 0.0014 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0289 0.0006 -0.0072 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 0.0000 0.0000 0.0000 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 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( 0.00%)p 1.00(100.00%)d 0.00( 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( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 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( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 -0.0008 -0.0015 0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.0770 -0.1288 -0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 -0.8560 0.5169 -0.0006 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 0.8531 -0.0008 0.0016 0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.0719 0.1317 -0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.8757 -0.4828 -0.0005 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.0017 0.0000 0.5219 25. (0.00045) RY*( 2) H 4 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 0.1500 -0.0030 -0.8434 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0197 0.9998 -0.0001 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( 24.87%)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( 24.87%)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 67.0 238.9 71.3 238.9 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 118.9 71.3 118.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 358.9 71.3 358.9 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- 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 -0.60416 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31756 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20799 7. RY*( 2) N 1 0.00000 3.73005 8. RY*( 3) N 1 0.00000 0.77342 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40922 12. RY*( 7) N 1 0.00000 2.29045 13. RY*( 8) N 1 0.00000 2.29059 14. RY*( 9) N 1 0.00000 2.40935 15. RY*( 10) N 1 0.00000 2.08112 16. RY*( 1) H 2 0.00112 1.11323 17. RY*( 2) H 2 0.00045 1.84850 18. RY*( 3) H 2 0.00034 2.31981 19. RY*( 4) H 2 0.00000 2.94718 20. RY*( 1) H 3 0.00112 1.11322 21. RY*( 2) H 3 0.00045 1.84851 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11348 25. RY*( 2) H 4 0.00045 1.84826 26. RY*( 3) H 4 0.00034 2.31978 27. RY*( 4) H 4 0.00000 2.94712 28. BD*( 1) N 1 - H 2 0.00000 0.48620 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48616 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-37-2\SP\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\27-Feb-2013 \0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\NH3 MO\\0,1\ N,0,0.14865156,-3.91803324,-0.00000542\H,0,0.54608161,-4.85521283,0.00 003321\H,0,0.54610003,-3.44947658,0.81163262\H,0,0.54605227,-3.4494221 9,-0.8116604\\Version=EM64L-G09RevC.01\State=1-A\HF=-56.5577685\RMSD=3 .587e-10\Dipole=0.7264298,-0.0000058,0.\Quadrupole=-1.2705967,0.635233 5,0.6353632,-0.0000174,0.000076,-0.0001343\PG=C01 [X(H3N1)]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 0 minutes 31.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 13:26:18 2013.