Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/63407/Gau-17702.inp -scrdir=/home/scan-user-1/run/63407/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 17703. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 15-Oct-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2692232.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------ NH3_6-31G_MO ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.36515 0.36583 0.00004 H -0.96773 -0.57142 -0.00004 H -0.96771 0.83452 0.81168 H -0.96771 0.83447 -0.81167 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.365149 0.365829 0.000037 2 1 0 -0.967725 -0.571422 -0.000044 3 1 0 -0.967707 0.834525 0.811676 4 1 0 -0.967712 0.834469 -0.811668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018030 0.000000 3 H 1.018035 1.623446 0.000000 4 H 1.018059 1.623349 1.623345 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 0.000002 -0.000023 -0.119230 2 1 0 0.820118 -0.453697 0.278230 3 1 0 -0.803059 -0.483261 0.278223 4 1 0 -0.017075 0.937119 0.278158 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7141229 293.6772325 190.2794265 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 11.8937056335 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 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=1020786. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685066 A.U. after 10 cycles Convg = 0.3608D-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 -- -14.30570 -0.84463 -0.45030 -0.45026 -0.25317 Alpha virt. eigenvalues -- 0.07984 0.16920 0.16921 0.67851 0.67855 Alpha virt. eigenvalues -- 0.71437 0.87551 0.87553 0.88544 1.13369 Alpha virt. eigenvalues -- 1.41877 1.41882 1.83050 2.09371 2.24206 Alpha virt. eigenvalues -- 2.24212 2.34630 2.34639 2.79241 2.95056 Alpha virt. eigenvalues -- 2.95059 3.19836 3.42884 3.42885 3.90457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30570 -0.84463 -0.45030 -0.45026 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00000 0.00001 0.07653 2 2S 0.03460 0.41532 0.00000 -0.00001 -0.16190 3 2PX 0.00000 0.00000 0.47866 0.01005 0.00000 4 2PY 0.00000 0.00001 -0.01005 0.47867 0.00002 5 2PZ 0.00146 0.10801 0.00000 -0.00002 0.55313 6 3S 0.00385 0.41235 0.00000 -0.00002 -0.35250 7 3PX 0.00000 0.00000 0.23038 0.00484 0.00000 8 3PY 0.00000 0.00001 -0.00484 0.23040 0.00002 9 3PZ -0.00028 0.04823 0.00000 -0.00001 0.45262 10 4XX -0.00795 -0.00785 0.00089 -0.01175 -0.00275 11 4YY -0.00795 -0.00785 -0.00089 0.01175 -0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 0.03761 13 4XY 0.00000 0.00000 -0.01356 -0.00103 0.00000 14 4XZ 0.00000 0.00000 0.02981 0.00063 0.00000 15 4YZ 0.00000 0.00000 -0.00063 0.02981 0.00000 16 2 H 1S 0.00011 0.14702 0.24993 -0.13150 0.06580 17 2S -0.00042 0.02021 0.18564 -0.09769 0.06995 18 3PX 0.00021 -0.01604 -0.00253 0.00850 -0.00369 19 3PY -0.00012 0.00888 0.00837 0.00855 0.00204 20 3PZ 0.00007 -0.00522 -0.00608 0.00320 0.01563 21 3 H 1S 0.00011 0.14702 -0.23886 -0.15068 0.06580 22 2S -0.00042 0.02021 -0.17742 -0.11194 0.06995 23 3PX -0.00020 0.01571 -0.00153 -0.00895 0.00361 24 3PY -0.00012 0.00945 -0.00908 0.00755 0.00218 25 3PZ 0.00007 -0.00522 0.00581 0.00367 0.01563 26 4 H 1S 0.00011 0.14702 -0.01107 0.28220 0.06579 27 2S -0.00042 0.02021 -0.00823 0.20964 0.06994 28 3PX 0.00000 0.00033 0.01309 0.00064 0.00008 29 3PY 0.00024 -0.01833 0.00052 -0.00707 -0.00422 30 3PZ 0.00007 -0.00522 0.00027 -0.00687 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07984 0.16920 0.16921 0.67851 0.67855 1 1 N 1S -0.12779 -0.00001 0.00000 0.00001 0.00000 2 2S 0.16742 0.00001 0.00000 0.00002 0.00000 3 2PX -0.00001 -0.01980 -0.41552 -0.00123 -0.34634 4 2PY 0.00004 -0.41552 0.01979 -0.34634 0.00123 5 2PZ 0.19608 0.00003 0.00000 0.00008 -0.00002 6 3S 1.81035 0.00009 -0.00003 -0.00011 0.00002 7 3PX -0.00001 -0.04769 -1.00115 0.00385 1.08769 8 3PY 0.00009 -1.00107 0.04769 1.08741 -0.00387 9 3PZ 0.47372 0.00008 -0.00001 -0.00017 0.00003 10 4XX -0.04056 -0.00620 0.00064 0.11784 -0.00686 11 4YY -0.04056 0.00620 -0.00064 -0.11782 0.00686 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00073 -0.00716 0.00793 0.13604 14 4XZ 0.00000 -0.00069 -0.01447 -0.00031 -0.08632 15 4YZ 0.00000 -0.01446 0.00069 -0.08629 0.00031 16 2 H 1S -0.05317 -0.04560 0.09251 0.37112 -0.67626 17 2S -0.91762 -0.72117 1.46375 -0.07260 0.13200 18 3PX -0.00713 -0.00355 -0.00162 0.01948 0.01901 19 3PY 0.00394 -0.00630 -0.00318 0.04346 0.01925 20 3PZ -0.00265 -0.00238 0.00483 0.00767 -0.01400 21 3 H 1S -0.05318 -0.05735 -0.08573 0.40019 0.65946 22 2S -0.91763 -0.90704 -1.35641 -0.07830 -0.12874 23 3PX 0.00698 0.00352 -0.00221 -0.02017 0.02059 24 3PY 0.00420 -0.00570 0.00390 0.04187 -0.02039 25 3PZ -0.00265 -0.00299 -0.00448 0.00827 0.01365 26 4 H 1S -0.05317 0.10294 -0.00678 -0.77111 0.01678 27 2S -0.91764 1.62811 -0.10731 0.15085 -0.00327 28 3PX 0.00015 -0.00053 -0.00803 0.00103 0.05412 29 3PY -0.00815 0.00013 -0.00016 0.00836 0.00080 30 3PZ -0.00265 0.00538 -0.00035 -0.01596 0.00035 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87551 0.87553 0.88544 1.13369 1 1 N 1S -0.01151 -0.00004 -0.00001 0.06787 -0.07921 2 2S 0.12795 0.00046 0.00013 -0.67769 -1.49883 3 2PX 0.00001 0.04900 -0.88613 -0.00014 0.00000 4 2PY -0.00009 0.88614 0.04900 0.00059 -0.00002 5 2PZ -0.96693 -0.00001 0.00000 -0.07963 -0.15967 6 3S 0.16741 -0.00075 -0.00021 1.06755 3.94901 7 3PX -0.00003 -0.08555 1.54691 0.00025 -0.00001 8 3PY 0.00017 -1.54687 -0.08554 -0.00115 0.00018 9 3PZ 1.13529 0.00012 0.00002 -0.05484 0.74721 10 4XX 0.08156 0.14511 0.01600 0.05910 -0.37784 11 4YY 0.08153 -0.14518 -0.01602 0.05886 -0.37781 12 4ZZ 0.04335 0.00015 0.00004 -0.21485 -0.04256 13 4XY 0.00000 0.01849 -0.16758 -0.00002 0.00000 14 4XZ 0.00000 -0.00710 0.12849 0.00002 0.00000 15 4YZ -0.00001 -0.12843 -0.00710 -0.00007 -0.00003 16 2 H 1S -0.00335 0.20055 0.41575 0.64648 -0.30278 17 2S -0.20537 -0.68911 -1.42676 -0.58697 -0.77971 18 3PX 0.04620 0.07208 0.10886 0.09800 -0.01643 19 3PY -0.02556 -0.00248 -0.07829 -0.05420 0.00908 20 3PZ 0.00870 0.03349 0.06930 -0.01074 0.08701 21 3 H 1S -0.00337 0.25926 -0.38210 0.64638 -0.30279 22 2S -0.20537 -0.89056 1.31068 -0.58657 -0.77969 23 3PX -0.04524 -0.08668 0.09429 -0.09594 0.01608 24 3PY -0.02722 -0.01708 0.08058 -0.05771 0.00967 25 3PZ 0.00870 0.04327 -0.06364 -0.01076 0.08701 26 4 H 1S -0.00343 -0.46103 -0.03402 0.64610 -0.30290 27 2S -0.20539 1.58084 0.11642 -0.58516 -0.77962 28 3PX -0.00096 0.00536 -0.03604 -0.00204 0.00034 29 3PY 0.05279 -0.14750 -0.01153 0.11180 -0.01875 30 3PZ 0.00870 -0.07673 -0.00565 -0.01082 0.08697 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41882 1.83050 2.09371 2.24206 1 1 N 1S 0.00000 -0.00001 -0.06527 0.00000 0.00000 2 2S 0.00001 -0.00007 -0.65053 0.00000 0.00000 3 2PX -0.01930 -0.00023 0.00000 -0.00008 -0.15896 4 2PY 0.00023 -0.01930 -0.00002 -0.00001 -0.00140 5 2PZ 0.00000 -0.00001 -0.01952 0.00000 0.00000 6 3S -0.00002 0.00018 1.92931 0.00000 0.00001 7 3PX -0.15547 -0.00183 -0.00001 0.00035 0.69185 8 3PY 0.00184 -0.15545 0.00008 0.00003 0.00607 9 3PZ 0.00000 0.00002 0.68210 0.00000 0.00001 10 4XX -0.02375 0.35686 0.25688 -0.00001 0.01783 11 4YY 0.02376 -0.35693 0.25681 0.00001 -0.01783 12 4ZZ 0.00000 0.00004 -0.87791 0.00000 0.00000 13 4XY 0.41220 0.02742 0.00000 -0.00027 -0.44865 14 4XZ 0.51780 0.00611 0.00000 0.00019 0.22641 15 4YZ -0.00611 0.51792 -0.00004 0.00002 0.00199 16 2 H 1S 0.06547 -0.03525 -0.47175 -0.00026 -0.45558 17 2S 0.02439 -0.01315 -0.28008 -0.00001 -0.00456 18 3PX -0.01604 0.15978 0.00574 -0.28468 -0.44150 19 3PY 0.15782 0.18836 -0.00313 -0.51421 0.05037 20 3PZ 0.23760 -0.12782 -0.22801 0.00015 0.30875 21 3 H 1S -0.06323 -0.03911 -0.47175 0.00028 0.45064 22 2S -0.02356 -0.01459 -0.28007 0.00001 0.00450 23 3PX -0.00027 -0.16685 -0.00562 -0.30322 -0.43847 24 3PY -0.16896 0.17259 -0.00333 0.50349 -0.05927 25 3PZ -0.22951 -0.14185 -0.22801 -0.00016 -0.30541 26 4 H 1S -0.00223 0.07428 -0.47175 -0.00002 0.00493 27 2S -0.00083 0.02765 -0.28006 0.00000 0.00005 28 3PX 0.27480 0.01012 -0.00012 0.58749 -0.34592 29 3PY 0.00809 -0.10247 0.00650 0.01069 -0.00185 30 3PZ -0.00810 0.26976 -0.22796 0.00001 -0.00336 21 22 23 24 25 V V V V V Eigenvalues -- 2.24212 2.34630 2.34639 2.79241 2.95056 1 1 N 1S 0.00000 0.00001 0.00000 0.00258 0.00001 2 2S -0.00003 0.00001 0.00000 -0.15525 -0.00010 3 2PX 0.00139 -0.00417 -0.17563 0.00000 0.00082 4 2PY -0.15897 -0.17558 0.00417 -0.00004 -0.03634 5 2PZ 0.00001 -0.00001 0.00000 0.09989 -0.00013 6 3S 0.00002 -0.00009 0.00002 0.40940 -0.00019 7 3PX -0.00608 -0.00147 -0.06175 -0.00001 -0.00831 8 3PY 0.69164 -0.06189 0.00146 0.00011 0.37303 9 3PZ -0.00004 -0.00004 0.00001 0.50867 -0.00016 10 4XX -0.38860 -0.34729 0.02728 -0.29356 0.65672 11 4YY 0.38866 0.34741 -0.02729 -0.29388 -0.65661 12 4ZZ -0.00005 -0.00009 0.00001 0.76663 -0.00024 13 4XY -0.02060 -0.03150 -0.40112 -0.00001 0.02453 14 4XZ -0.00198 0.01399 0.58942 -0.00003 -0.01262 15 4YZ 0.22642 0.58932 -0.01400 0.00027 0.56636 16 2 H 1S 0.25733 0.15832 -0.30293 -0.07336 0.00425 17 2S 0.00248 -0.12655 0.24212 -0.12524 0.07836 18 3PX 0.05734 0.14684 0.03860 0.26924 -0.37622 19 3PY -0.37559 0.22855 0.14059 -0.14915 -0.57464 20 3PZ -0.17429 0.27254 -0.52132 -0.56257 0.19491 21 3 H 1S 0.26588 0.18314 0.28858 -0.07336 0.00419 22 2S 0.00255 -0.14639 -0.23067 -0.12524 0.07727 23 3PX -0.05189 -0.15084 0.05653 -0.26361 0.39795 24 3PY -0.37865 0.21061 -0.15729 -0.15888 -0.56369 25 3PZ -0.18008 0.31528 0.49665 -0.56259 0.19218 26 4 H 1S -0.52321 -0.34140 0.01434 -0.07339 -0.00833 27 2S -0.00504 0.27298 -0.01146 -0.12521 -0.15537 28 3PX 0.00531 0.01353 0.30538 -0.00558 0.00140 29 3PY -0.47166 -0.03837 0.00719 0.30765 0.10067 30 3PZ 0.35448 -0.58773 0.02467 -0.56281 -0.38678 26 27 28 29 30 V V V V V Eigenvalues -- 2.95059 3.19836 3.42884 3.42885 3.90457 1 1 N 1S 0.00000 -0.20401 0.00000 0.00004 -0.43093 2 2S 0.00000 0.72529 0.00001 -0.00024 0.89723 3 2PX 0.03646 -0.00002 0.83396 -0.10312 -0.00001 4 2PY 0.00081 0.00014 0.10309 0.83383 0.00001 5 2PZ -0.00001 0.41177 0.00000 -0.00012 -0.38995 6 3S -0.00002 2.02292 0.00002 -0.00032 2.56964 7 3PX -0.37296 -0.00004 0.97318 -0.12033 0.00000 8 3PY -0.00832 0.00031 0.12030 0.97302 0.00004 9 3PZ -0.00002 0.40231 0.00000 -0.00008 0.18343 10 4XX 0.02127 -0.11226 -0.05624 -0.82074 -1.76472 11 4YY -0.02125 -0.11244 0.05624 0.82095 -1.76442 12 4ZZ -0.00002 -0.69949 0.00000 0.00008 -1.34710 13 4XY -0.75845 0.00001 -0.94748 0.06486 0.00001 14 4XZ -0.56621 -0.00003 0.88312 -0.10920 -0.00001 15 4YZ -0.01263 0.00025 0.10915 0.88284 0.00003 16 2 H 1S 0.00721 -0.41661 -0.84232 0.61212 0.42429 17 2S 0.13424 -0.45532 -0.52367 0.38057 -0.38177 18 3PX 0.11707 0.58237 0.76102 -0.60349 -0.38170 19 3PY 0.39150 -0.32234 -0.47759 0.25592 0.21120 20 3PZ 0.33427 0.28784 0.37549 -0.27296 -0.25281 21 3 H 1S -0.00724 -0.41664 0.95122 0.42344 0.42427 22 2S -0.13487 -0.45535 0.59137 0.26327 -0.38177 23 3PX 0.12804 -0.57028 0.85038 0.42615 0.37375 24 3PY -0.38237 -0.34336 0.55171 0.16657 0.22496 25 3PZ -0.33582 0.28784 -0.42404 -0.18886 -0.25280 26 4 H 1S 0.00004 -0.41683 -0.10892 -1.03537 0.42413 27 2S 0.00064 -0.45552 -0.06771 -0.64365 -0.38175 28 3PX 0.79261 -0.01212 -0.08603 -0.01127 0.00794 29 3PY 0.01401 0.66580 0.11447 1.10276 -0.43610 30 3PZ 0.00159 0.28776 0.04856 0.46154 -0.25268 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45844 4 2PY 0.00000 -0.00001 0.00000 0.45844 5 2PZ 0.04429 -0.08928 0.00000 0.00000 0.63525 6 3S -0.21146 0.45692 0.00000 -0.00003 -0.30087 7 3PX 0.00000 0.00000 0.22064 0.00000 0.00000 8 3PY 0.00000 -0.00001 0.00000 0.22066 0.00001 9 3PZ 0.04941 -0.10651 0.00000 0.00001 0.51114 10 4XX -0.01305 -0.00618 0.00062 -0.01126 -0.00476 11 4YY -0.01305 -0.00618 -0.00062 0.01127 -0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 0.03927 13 4XY 0.00000 0.00000 -0.01300 -0.00071 0.00000 14 4XZ 0.00000 0.00000 0.02855 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02855 0.00000 16 2 H 1S -0.04860 0.10083 0.23662 -0.13091 0.10456 17 2S 0.00179 -0.00589 0.17576 -0.09725 0.08175 18 3PX 0.00628 -0.01212 -0.00225 0.00819 -0.00755 19 3PY -0.00347 0.00670 0.00819 0.00802 0.00418 20 3PZ 0.00462 -0.00939 -0.00576 0.00319 0.01617 21 3 H 1S -0.04860 0.10082 -0.23169 -0.13944 0.10456 22 2S 0.00179 -0.00589 -0.17210 -0.10359 0.08175 23 3PX -0.00615 0.01187 -0.00164 -0.00854 0.00739 24 3PY -0.00370 0.00714 -0.00854 0.00741 0.00445 25 3PZ 0.00462 -0.00939 0.00564 0.00339 0.01617 26 4 H 1S -0.04859 0.10081 -0.00493 0.27039 0.10453 27 2S 0.00179 -0.00589 -0.00366 0.20087 0.08173 28 3PX -0.00013 0.00025 0.01254 0.00035 0.00016 29 3PY 0.00717 -0.01385 0.00035 -0.00678 -0.00862 30 3PZ 0.00461 -0.00939 0.00012 -0.00658 0.01617 6 7 8 9 10 6 3S 0.58861 7 3PX 0.00000 0.10619 8 3PY -0.00002 0.00000 0.10621 9 3PZ -0.27932 0.00000 0.00001 0.41438 10 4XX -0.00459 0.00030 -0.00542 -0.00324 0.00054 11 4YY -0.00459 -0.00030 0.00542 -0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 0.03301 0.00009 13 4XY 0.00000 -0.00626 -0.00034 0.00000 0.00000 14 4XZ 0.00000 0.01374 0.00000 0.00000 0.00004 15 4YZ 0.00000 0.00000 0.01374 0.00000 -0.00070 16 2 H 1S 0.07487 0.11388 -0.06301 0.07375 0.00086 17 2S -0.03264 0.08459 -0.04681 0.06527 0.00193 18 3PX -0.01063 -0.00108 0.00394 -0.00489 0.00006 19 3PY 0.00588 0.00394 0.00386 0.00271 -0.00033 20 3PZ -0.01532 -0.00277 0.00153 0.01365 -0.00009 21 3 H 1S 0.07486 -0.11151 -0.06712 0.07375 0.00044 22 2S -0.03264 -0.08283 -0.04986 0.06527 0.00162 23 3PX 0.01041 -0.00079 -0.00411 0.00479 -0.00006 24 3PY 0.00626 -0.00411 0.00357 0.00288 -0.00035 25 3PZ -0.01532 0.00271 0.00163 0.01365 -0.00008 26 4 H 1S 0.07485 -0.00237 0.13015 0.07373 -0.00932 27 2S -0.03265 -0.00176 0.09668 0.06526 -0.00564 28 3PX 0.00022 0.00604 0.00017 0.00010 0.00000 29 3PY -0.01215 0.00017 -0.00326 -0.00558 0.00047 30 3PZ -0.01532 0.00006 -0.00317 0.01365 0.00016 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 -0.00004 0.00000 -0.00081 0.00178 15 4YZ 0.00070 0.00000 -0.00004 0.00000 0.00178 16 2 H 1S -0.00621 0.00180 -0.00651 0.01474 -0.00815 17 2S -0.00332 0.00484 -0.00483 0.01095 -0.00606 18 3PX 0.00047 0.00006 0.00005 -0.00014 0.00051 19 3PY 0.00004 -0.00003 -0.00024 0.00051 0.00050 20 3PZ 0.00008 0.00129 0.00016 -0.00036 0.00020 21 3 H 1S -0.00579 0.00180 0.00679 -0.01443 -0.00868 22 2S -0.00301 0.00484 0.00504 -0.01072 -0.00645 23 3PX -0.00047 -0.00006 0.00006 -0.00010 -0.00053 24 3PY 0.00004 -0.00004 0.00023 -0.00053 0.00046 25 3PZ 0.00007 0.00129 -0.00017 0.00035 0.00021 26 4 H 1S 0.00398 0.00180 -0.00028 -0.00031 0.01684 27 2S 0.00425 0.00483 -0.00021 -0.00023 0.01251 28 3PX -0.00001 0.00000 -0.00036 0.00078 0.00002 29 3PY 0.00014 0.00007 0.00000 0.00002 -0.00042 30 3PZ -0.00017 0.00129 0.00001 0.00001 -0.00041 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.13364 0.09862 18 3PX -0.00870 -0.00377 0.00070 19 3PY 0.00482 0.00208 -0.00020 0.00045 20 3PZ -0.00336 -0.00091 0.00014 -0.00008 0.00064 21 3 H 1S -0.02787 -0.04410 -0.00656 -0.00370 0.00246 22 2S -0.04410 -0.03340 -0.00217 -0.00424 0.00342 23 3PX 0.00669 0.00232 -0.00068 0.00012 -0.00009 24 3PY -0.00346 -0.00416 -0.00015 0.00015 0.00013 25 3PZ 0.00246 0.00342 0.00008 0.00013 0.00050 26 4 H 1S -0.02787 -0.04410 -0.00035 0.00752 0.00246 27 2S -0.04410 -0.03341 0.00244 0.00409 0.00342 28 3PX 0.00648 0.00476 -0.00007 0.00024 -0.00016 29 3PY -0.00383 0.00024 0.00050 -0.00045 0.00001 30 3PZ 0.00246 0.00342 -0.00007 -0.00014 0.00050 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.13364 0.09862 23 3PX 0.00852 0.00369 0.00068 24 3PY 0.00513 0.00222 0.00021 0.00047 25 3PZ -0.00336 -0.00091 -0.00013 -0.00008 0.00064 26 4 H 1S -0.02787 -0.04410 0.00008 0.00753 0.00246 27 2S -0.04410 -0.03341 -0.00259 0.00400 0.00342 28 3PX -0.00634 -0.00476 -0.00004 -0.00022 0.00016 29 3PY -0.00406 0.00007 -0.00048 -0.00048 0.00001 30 3PZ 0.00246 0.00342 0.00007 -0.00014 0.00050 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13365 0.09863 28 3PX 0.00018 0.00008 0.00034 29 3PY -0.00995 -0.00430 -0.00001 0.00081 30 3PZ -0.00336 -0.00091 0.00000 0.00016 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39979 3 2PX 0.00000 0.00000 0.45844 4 2PY 0.00000 0.00000 0.00000 0.45844 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63525 6 3S -0.03634 0.35434 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 0.02603 0.06181 0.01892 0.01324 17 2S 0.00014 -0.00249 0.02759 0.00844 0.00622 18 3PX -0.00026 0.00312 0.00044 0.00156 0.00126 19 3PY -0.00008 0.00096 0.00156 0.00034 0.00039 20 3PZ -0.00009 0.00117 0.00096 0.00029 0.00107 21 3 H 1S -0.00165 0.02603 0.05927 0.02146 0.01324 22 2S 0.00014 -0.00249 0.02645 0.00958 0.00622 23 3PX -0.00025 0.00300 0.00030 0.00170 0.00121 24 3PY -0.00009 0.00108 0.00170 0.00021 0.00044 25 3PZ -0.00009 0.00117 0.00092 0.00033 0.00107 26 4 H 1S -0.00165 0.02603 0.00003 0.08071 0.01323 27 2S 0.00014 -0.00249 0.00001 0.03603 0.00622 28 3PX 0.00000 0.00000 0.00184 0.00000 0.00000 29 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 30 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 6 7 8 9 10 6 3S 0.58861 7 3PX 0.00000 0.10619 8 3PY 0.00000 0.00000 0.10621 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 0.05077 0.01554 0.01593 0.00033 17 2S -0.02294 0.03665 0.01122 0.01370 0.00082 18 3PX 0.00183 -0.00004 0.00045 0.00049 -0.00001 19 3PY 0.00056 0.00045 0.00069 0.00015 -0.00009 20 3PZ 0.00128 0.00028 0.00008 0.00263 0.00002 21 3 H 1S 0.03036 0.04868 0.01763 0.01593 0.00017 22 2S -0.02294 0.03514 0.01273 0.01370 0.00069 23 3PX 0.00175 -0.00003 0.00049 0.00047 -0.00001 24 3PY 0.00063 0.00049 0.00060 0.00017 -0.00010 25 3PZ 0.00128 0.00026 0.00010 0.00263 0.00002 26 4 H 1S 0.03035 0.00002 0.06629 0.01593 -0.00134 27 2S -0.02294 0.00002 0.04786 0.01370 -0.00213 28 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 29 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 30 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 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 -0.00134 0.00036 0.00149 0.00296 0.00091 17 2S -0.00131 0.00188 0.00023 0.00045 0.00014 18 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 19 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 20 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00001 21 3 H 1S -0.00131 0.00036 0.00162 0.00284 0.00103 22 2S -0.00119 0.00188 0.00025 0.00043 0.00016 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00001 0.00009 0.00001 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 27 2S 0.00188 0.00188 0.00000 0.00000 0.00059 28 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 29 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 30 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.08797 0.09862 18 3PX 0.00000 0.00000 0.00070 19 3PY 0.00000 0.00000 0.00000 0.00045 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 22 2S -0.00844 -0.01564 0.00026 0.00001 0.00000 23 3PX 0.00027 0.00028 0.00004 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00001 0.00026 0.00000 27 2S -0.00844 -0.01564 -0.00015 0.00042 0.00000 28 3PX 0.00014 0.00029 0.00000 0.00001 0.00000 29 3PY 0.00013 -0.00002 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.08797 0.09862 23 3PX 0.00000 0.00000 0.00068 24 3PY 0.00000 0.00000 0.00000 0.00047 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00000 0.00027 0.00000 27 2S -0.00844 -0.01564 -0.00015 0.00042 0.00000 28 3PX 0.00013 0.00028 0.00000 0.00001 0.00000 29 3PY 0.00015 -0.00001 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.08798 0.09863 28 3PX 0.00000 0.00000 0.00034 29 3PY 0.00000 0.00000 0.00000 0.00081 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75591 4 2PY 0.75590 5 2PZ 0.96720 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39493 9 3PZ 0.77850 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00868 16 2 H 1S 0.51676 17 2S 0.21972 18 3PX 0.00997 19 3PY 0.00616 20 3PZ 0.00837 21 3 H 1S 0.51676 22 2S 0.21972 23 3PX 0.00974 24 3PY 0.00639 25 3PZ 0.00837 26 4 H 1S 0.51675 27 2S 0.21975 28 3PX 0.00448 29 3PY 0.01165 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703173 0.337957 0.337955 0.337948 2 H 0.337957 0.487751 -0.032358 -0.032367 3 H 0.337955 -0.032358 0.487754 -0.032367 4 H 0.337948 -0.032367 -0.032367 0.487785 Mulliken atomic charges: 1 1 N -0.717033 2 H 0.239017 3 H 0.239015 4 H 0.239001 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): = 26.2389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 1.8463 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1588 YY= -6.1593 ZZ= -8.7228 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8548 YY= 0.8543 ZZ= -1.7092 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0420 YYY= 0.7681 ZZZ= 1.6138 XYY= -0.0420 XXY= -0.7679 XXZ= 0.8496 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8494 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7168 YYYY= -9.7170 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0170 YYYX= 0.0000 YYYZ= 0.3111 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -3.2391 XXZZ= -3.2738 YYZZ= -3.2739 XXYZ= -0.3112 YYXZ= -0.0170 ZZXY= 0.0000 N-N= 1.189370563346D+01 E-N=-1.556667759382D+02 KE= 5.604551351916D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305698 21.960794 2 O -0.844626 1.812544 3 O -0.450299 1.310047 4 O -0.450265 1.310043 5 O -0.253168 1.629328 6 V 0.079836 1.024212 7 V 0.169201 1.055159 8 V 0.169211 1.055119 9 V 0.678509 1.653231 10 V 0.678547 1.653243 11 V 0.714369 2.707995 12 V 0.875511 2.900566 13 V 0.875525 2.900610 14 V 0.885444 2.591874 15 V 1.133688 2.047980 16 V 1.418773 2.413166 17 V 1.418819 2.413210 18 V 1.830497 2.869790 19 V 2.093707 2.922536 20 V 2.242064 3.247968 21 V 2.242122 3.248103 22 V 2.346299 3.392599 23 V 2.346389 3.392778 24 V 2.792413 3.726567 25 V 2.950560 3.924381 26 V 2.950591 3.924437 27 V 3.198358 5.751147 28 V 3.428841 5.351551 29 V 3.428852 5.351368 30 V 3.904575 8.821325 Total kinetic energy from orbitals= 5.604551351916D+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_6-31G_MO Storage needed: 2904 in NPA, 3721 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16812 2 N 1 S Val( 2S) 1.53307 -0.57740 3 N 1 S Ryd( 3S) 0.00043 1.20825 4 N 1 S Ryd( 4S) 0.00000 3.73007 5 N 1 px Val( 2p) 1.37251 -0.16300 6 N 1 px Ryd( 3p) 0.00158 0.77571 7 N 1 py Val( 2p) 1.37252 -0.16300 8 N 1 py Ryd( 3p) 0.00158 0.77569 9 N 1 pz Val( 2p) 1.83297 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41105 12 N 1 dxz Ryd( 3d) 0.00163 2.29431 13 N 1 dyz Ryd( 3d) 0.00163 2.29410 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41124 15 N 1 dz2 Ryd( 3d) 0.00193 2.07966 16 H 2 S Val( 1S) 0.62248 0.13591 17 H 2 S Ryd( 2S) 0.00093 0.57865 18 H 2 px Ryd( 2p) 0.00049 2.78947 19 H 2 py Ryd( 2p) 0.00038 2.46350 20 H 2 pz Ryd( 2p) 0.00066 2.40551 21 H 3 S Val( 1S) 0.62248 0.13591 22 H 3 S Ryd( 2S) 0.00093 0.57865 23 H 3 px Ryd( 2p) 0.00048 2.77013 24 H 3 py Ryd( 2p) 0.00039 2.48283 25 H 3 pz Ryd( 2p) 0.00066 2.40550 26 H 4 S Val( 1S) 0.62249 0.13588 27 H 4 S Ryd( 2S) 0.00093 0.57868 28 H 4 px Ryd( 2p) 0.00034 2.31994 29 H 4 py Ryd( 2p) 0.00053 2.93301 30 H 4 pz Ryd( 2p) 0.00066 2.40542 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12518 1.99982 6.11108 0.01429 8.12518 H 2 0.37506 0.00000 0.62248 0.00246 0.62494 H 3 0.37506 0.00000 0.62248 0.00246 0.62494 H 4 0.37506 0.00000 0.62249 0.00246 0.62494 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 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 0.7135 0.0242 -0.3948 -0.0134 0.2910 -0.0052 -0.0074 0.0246 -0.0136 0.0046 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0253 0.0140 -0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 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 -0.6987 -0.0237 -0.4205 -0.0143 0.2910 -0.0052 0.0077 -0.0241 -0.0145 0.0041 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0248 0.0149 -0.0072 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 -0.0149 -0.0005 0.8154 0.0276 0.2909 -0.0052 -0.0003 -0.0005 0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0005 -0.0289 -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 0.5037 -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 4.21( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.0015 -0.0009 0.5219 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5158 0.1308 -0.0735 -0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.4842 0.8749 -0.0008 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 -0.0014 -0.0010 0.5219 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5158 -0.1280 -0.0783 -0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 -0.5158 0.8567 -0.0008 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 0.0000 0.0018 0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.0027 0.1499 -0.8436 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9998 0.0182 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( 24.87%)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 67.0 331.0 71.3 331.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 211.0 71.3 211.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 91.0 71.3 91.0 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 -0.60415 2. BD ( 1) N 1 - H 3 1.99909 -0.60414 3. BD ( 1) N 1 - H 4 1.99909 -0.60411 4. CR ( 1) N 1 1.99982 -14.16772 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),25(v) 17(v),21(v) 6. RY*( 1) N 1 0.00000 1.20789 7. RY*( 2) N 1 0.00000 3.73007 8. RY*( 3) N 1 0.00000 0.77344 9. RY*( 4) N 1 0.00000 0.77342 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40902 12. RY*( 7) N 1 0.00000 2.29065 13. RY*( 8) N 1 0.00000 2.29021 14. RY*( 9) N 1 0.00000 2.40943 15. RY*( 10) N 1 0.00000 2.08108 16. RY*( 1) H 2 0.00112 1.11343 17. RY*( 2) H 2 0.00045 1.84828 18. RY*( 3) H 2 0.00034 2.31975 19. RY*( 4) H 2 0.00000 2.94704 20. RY*( 1) H 3 0.00112 1.11343 21. RY*( 2) H 3 0.00045 1.84829 22. RY*( 3) H 3 0.00034 2.31975 23. RY*( 4) H 3 0.00000 2.94703 24. RY*( 1) H 4 0.00112 1.11319 25. RY*( 2) H 4 0.00045 1.84851 26. RY*( 3) H 4 0.00034 2.31974 27. RY*( 4) H 4 0.00000 2.94699 28. BD*( 1) N 1 - H 2 0.00000 0.48609 29. BD*( 1) N 1 - H 3 0.00000 0.48608 30. BD*( 1) N 1 - H 4 0.00000 0.48603 ------------------------------- 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-CX1-28-1-4\SP\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\15-Oct-2012\ 0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\NH3_6-31G_MO\\ 0,1\N,0,-1.36514895,0.36582891,0.00003655\H,0,-0.96772521,-0.57142156, -0.00004435\H,0,-0.96770683,0.83452499,0.8116762\H,0,-0.96771234,0.834 46877,-0.8116684\\Version=EM64L-G09RevB.01\State=1-A\HF=-56.5577685\RM SD=3.608e-10\Dipole=0.7264026,0.0000178,-0.0000409\Quadrupole=-1.27071 56,0.6354677,0.6352479,0.0000382,-0.0000197,0.0001698\PG=C01 [X(H3N1)] \\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 15 15:12:36 2012.