Entering Link 1 = C:\G09W\l1.exe PID= 4596. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevC.01 23-Sep-2011 16-Nov-2012 ****************************************** %mem=500MB %chk=H:\Labs\3rdyearlab\NH3_MO.chk --------------------------------------------------- # 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 MO ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. -0.11923 H 0.87962 -0.32335 0.27822 H -0.71985 -0.60008 0.27822 H -0.15978 0.92346 0.27818 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000002 -0.000004 -0.119232 2 1 0 0.879619 -0.323346 0.278221 3 1 0 -0.719853 -0.600083 0.278222 4 1 0 -0.159780 0.923457 0.278181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017961 0.000000 3 H 1.017966 1.623235 0.000000 4 H 1.017963 1.623228 1.623224 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 -0.000004 -0.119232 2 1 0 0.879515 -0.323629 0.278221 3 1 0 -0.720046 -0.599852 0.278222 4 1 0 -0.159483 0.923509 0.278181 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7375822 293.7338662 190.3147122 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 11.8946295111 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=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) = -56.5577683790 A.U. after 9 cycles Convg = 0.4108D-08 -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 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07986 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 1.41879 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24223 2.34641 2.34641 2.79258 2.95071 Alpha virt. eigenvalues -- 2.95071 3.19855 3.42897 3.42898 3.90462 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 -0.16190 3 2PX 0.00000 0.00000 0.45410 0.15174 0.00000 4 2PY 0.00000 0.00000 -0.15174 0.45410 0.00001 5 2PZ 0.00146 0.10802 0.00001 -0.00001 0.55313 6 3S 0.00385 0.41232 0.00000 0.00000 -0.35251 7 3PX 0.00000 0.00000 0.21855 0.07303 0.00000 8 3PY 0.00000 0.00000 -0.07303 0.21855 0.00001 9 3PZ -0.00028 0.04823 0.00000 -0.00001 0.45262 10 4XX -0.00795 -0.00785 0.00874 -0.00790 -0.00275 11 4YY -0.00795 -0.00785 -0.00874 0.00790 -0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 0.03761 13 4XY 0.00000 0.00000 -0.00912 -0.01009 0.00000 14 4XZ 0.00000 0.00000 0.02829 0.00945 0.00000 15 4YZ 0.00000 0.00000 -0.00945 0.02828 0.00000 16 2 H 1S 0.00011 0.14704 0.28229 -0.00850 0.06580 17 2S -0.00042 0.02021 0.20968 -0.00632 0.06993 18 3PX 0.00022 -0.01721 -0.00651 0.00472 -0.00396 19 3PY -0.00008 0.00633 0.00281 0.01222 0.00146 20 3PZ 0.00007 -0.00522 -0.00687 0.00021 0.01563 21 3 H 1S 0.00011 0.14703 -0.14851 -0.24022 0.06580 22 2S -0.00042 0.02021 -0.11031 -0.17843 0.06993 23 3PX -0.00018 0.01409 0.00427 -0.00904 0.00324 24 3PY -0.00015 0.01174 -0.01095 0.00144 0.00270 25 3PZ 0.00007 -0.00522 0.00361 0.00585 0.01563 26 4 H 1S 0.00011 0.14704 -0.13378 0.24872 0.06580 27 2S -0.00042 0.02021 -0.09937 0.18475 0.06993 28 3PX -0.00004 0.00312 0.01080 0.00718 0.00072 29 3PY 0.00024 -0.01807 0.00527 -0.00509 -0.00416 30 3PZ 0.00007 -0.00522 0.00326 -0.00605 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07986 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 -0.00001 0.25144 -0.33137 -0.01268 -0.34613 4 2PY 0.00001 0.33137 0.25144 -0.34613 0.01268 5 2PZ 0.19606 -0.00001 -0.00001 0.00001 -0.00001 6 3S 1.81059 0.00002 -0.00001 0.00000 0.00001 7 3PX -0.00001 0.60587 -0.79848 0.03981 1.08703 8 3PY 0.00002 0.79847 0.60587 1.08701 -0.03982 9 3PZ 0.47376 -0.00002 -0.00002 -0.00003 0.00003 10 4XX -0.04056 0.00248 0.00572 0.10063 -0.06164 11 4YY -0.04056 -0.00248 -0.00571 -0.10063 0.06164 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00660 -0.00286 0.07118 0.11619 14 4XZ 0.00000 0.00876 -0.01154 -0.00316 -0.08625 15 4YZ 0.00000 0.01154 0.00876 -0.08624 0.00316 16 2 H 1S -0.05315 -0.03013 0.09863 0.23970 -0.73313 17 2S -0.91770 -0.47682 1.56075 -0.04677 0.14305 18 3PX -0.00765 0.00262 0.00093 0.01534 0.01323 19 3PY 0.00281 0.00724 0.00216 0.04916 0.01305 20 3PZ -0.00265 -0.00157 0.00515 0.00496 -0.01517 21 3 H 1S -0.05315 0.10048 -0.02322 0.51507 0.57414 22 2S -0.91772 1.59003 -0.36743 -0.10053 -0.11204 23 3PX 0.00626 -0.00126 -0.00500 -0.02152 0.02789 24 3PY 0.00522 0.00131 0.00605 0.03450 -0.02380 25 3PZ -0.00265 0.00525 -0.00121 0.01066 0.01188 26 4 H 1S -0.05315 -0.07035 -0.07541 -0.75475 0.15898 27 2S -0.91771 -1.11323 -1.19330 0.14728 -0.03102 28 3PX 0.00139 0.00582 -0.00540 0.00961 0.05247 29 3PY -0.00803 0.00091 -0.00103 0.00992 0.00732 30 3PZ -0.00265 -0.00367 -0.00394 -0.01562 0.00329 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 -0.00001 0.00000 0.06787 -0.07921 2 2S 0.12801 0.00009 -0.00005 -0.67782 -1.49880 3 2PX 0.00001 -0.58810 0.66462 -0.00012 0.00000 4 2PY -0.00003 -0.66462 -0.58810 -0.00005 -0.00001 5 2PZ -0.96690 0.00003 0.00002 -0.07974 -0.15967 6 3S 0.16742 -0.00014 0.00008 1.06777 3.94928 7 3PX -0.00002 1.02665 -1.16024 0.00022 -0.00001 8 3PY 0.00003 1.16024 1.02665 0.00007 0.00003 9 3PZ 1.13534 -0.00002 -0.00004 -0.05472 0.74732 10 4XX 0.08155 -0.04781 -0.13801 0.05898 -0.37783 11 4YY 0.08155 0.04780 0.13802 0.05898 -0.37783 12 4ZZ 0.04337 0.00002 -0.00002 -0.21489 -0.04251 13 4XY 0.00000 -0.15936 0.05519 -0.00003 0.00000 14 4XZ 0.00000 0.08529 -0.09639 0.00002 0.00000 15 4YZ 0.00000 0.09638 0.08529 0.00000 0.00001 16 2 H 1S -0.00345 0.16771 -0.43029 0.64633 -0.30287 17 2S -0.20536 -0.57567 1.47654 -0.58642 -0.77975 18 3PX 0.04955 0.03872 -0.13389 0.10509 -0.01763 19 3PY -0.01823 -0.05034 0.03519 -0.03867 0.00649 20 3PZ 0.00869 0.02797 -0.07172 -0.01076 0.08701 21 3 H 1S -0.00347 -0.45666 0.06989 0.64622 -0.30288 22 2S -0.20536 1.56670 -0.23971 -0.58602 -0.77974 23 3PX -0.04057 0.11588 0.00581 -0.08601 0.01443 24 3PY -0.03380 0.08937 -0.04194 -0.07165 0.01203 25 3PZ 0.00869 -0.07609 0.01164 -0.01078 0.08700 26 4 H 1S -0.00346 0.28869 0.36052 0.64630 -0.30288 27 2S -0.20536 -0.99080 -1.23695 -0.58628 -0.77975 28 3PX -0.00899 -0.04370 0.00275 -0.01906 0.00320 29 3PY 0.05203 0.08629 0.11764 0.11033 -0.01851 30 3PZ 0.00869 0.04812 0.06007 -0.01077 0.08700 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41879 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 -0.01905 -0.00332 0.00000 -0.00001 -0.15774 4 2PY 0.00332 -0.01905 0.00000 0.00000 -0.01854 5 2PZ 0.00000 0.00000 -0.01945 0.00000 0.00000 6 3S -0.00001 0.00001 1.92982 0.00000 0.00001 7 3PX -0.15315 -0.02669 -0.00001 0.00002 0.68711 8 3PY 0.02670 -0.15314 0.00002 0.00002 0.08073 9 3PZ 0.00000 0.00000 0.68224 0.00000 0.00001 10 4XX -0.22648 0.27689 0.25683 -0.00001 0.15001 11 4YY 0.22648 -0.27687 0.25682 0.00001 -0.15002 12 4ZZ 0.00000 -0.00002 -0.87790 0.00000 0.00000 13 4XY 0.31975 0.26152 0.00000 -0.00002 -0.41428 14 4XZ 0.51016 0.08892 0.00000 0.00001 0.22469 15 4YZ -0.08893 0.51018 -0.00004 0.00001 0.02641 16 2 H 1S 0.07314 -0.01331 -0.47185 -0.00001 -0.46651 17 2S 0.02724 -0.00496 -0.28018 0.00000 -0.00472 18 3PX -0.07780 0.11070 0.00613 -0.20296 -0.44879 19 3PY 0.08111 0.24759 -0.00226 -0.55155 -0.00150 20 3PZ 0.26544 -0.04831 -0.22798 0.00002 0.31638 21 3 H 1S -0.04809 -0.05668 -0.47185 0.00003 0.43826 22 2S -0.01791 -0.02111 -0.28017 0.00000 0.00442 23 3PX 0.08319 -0.17405 -0.00502 -0.37619 -0.42443 24 3PY -0.20365 0.08659 -0.00418 0.45153 -0.10794 25 3PZ -0.17456 -0.20573 -0.22798 -0.00003 -0.29722 26 4 H 1S -0.02504 0.06999 -0.47185 -0.00002 0.02825 27 2S -0.00933 0.02607 -0.28018 0.00000 0.00029 28 3PX 0.24930 0.10775 -0.00111 0.57912 -0.34451 29 3PY 0.07815 -0.07950 0.00643 0.10000 -0.03364 30 3PZ -0.09089 0.25405 -0.22798 0.00001 -0.01917 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34641 2.34641 2.79258 2.95071 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 0.01853 -0.05519 0.16684 0.00000 0.00855 4 2PY -0.15774 -0.16683 -0.05519 0.00000 -0.03540 5 2PZ 0.00000 0.00001 0.00000 0.09997 -0.00001 6 3S 0.00001 0.00001 -0.00001 0.40947 -0.00001 7 3PX -0.08074 -0.01932 0.05838 -0.00001 -0.08760 8 3PY 0.68709 -0.05839 -0.01931 0.00001 0.36266 9 3PZ -0.00002 0.00000 0.00000 0.50872 -0.00002 10 4XX -0.35878 -0.23465 -0.25785 -0.29374 0.63232 11 4YY 0.35880 0.23468 0.25787 -0.29377 -0.63229 12 4ZZ -0.00001 -0.00003 -0.00002 0.76676 -0.00004 13 4XY -0.17323 -0.29773 0.27094 -0.00001 0.20678 14 4XZ -0.02639 0.18519 -0.55984 -0.00002 -0.13301 15 4YZ 0.22467 0.55982 0.18518 0.00004 0.55066 16 2 H 1S 0.23671 0.01133 0.34186 -0.07341 0.00464 17 2S 0.00239 -0.00905 -0.27302 -0.12524 0.08641 18 3PX 0.09386 0.10672 0.03289 0.28885 -0.28017 19 3PY -0.36302 0.28630 -0.02288 -0.10630 -0.59908 20 3PZ -0.16053 0.01948 0.58779 -0.56268 0.21516 21 3 H 1S 0.28565 0.29038 -0.18074 -0.07341 0.00369 22 2S 0.00287 -0.23192 0.14435 -0.12524 0.06866 23 3PX -0.01252 -0.12869 -0.15037 -0.23646 0.48949 24 3PY -0.38740 0.10305 0.21251 -0.19703 -0.51797 25 3PZ -0.19371 0.49930 -0.31078 -0.56269 0.17095 26 4 H 1S -0.52237 -0.30172 -0.16111 -0.07341 -0.00832 27 2S -0.00527 0.24097 0.12868 -0.12524 -0.15506 28 3PX 0.06174 0.14771 -0.26261 -0.05236 0.03443 29 3PY -0.46732 -0.00922 -0.06391 0.30327 0.10797 30 3PZ 0.35427 -0.51878 -0.27701 -0.56271 -0.38608 26 27 28 29 30 V V V V V Eigenvalues -- 2.95071 3.19855 3.42897 3.42898 3.90462 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72568 0.00003 -0.00001 0.89690 3 2PX 0.03540 -0.00002 0.76709 -0.34363 0.00000 4 2PY 0.00855 0.00001 0.34361 0.76709 -0.00002 5 2PZ -0.00001 0.41192 0.00001 -0.00002 -0.39013 6 3S -0.00002 2.02299 0.00004 0.00000 2.56988 7 3PX -0.36266 -0.00003 0.89486 -0.40086 0.00000 8 3PY -0.08760 0.00001 0.40085 0.89485 0.00001 9 3PZ -0.00001 0.40234 0.00000 -0.00003 0.18348 10 4XX 0.17910 -0.11244 0.07543 -0.81914 -1.76465 11 4YY -0.17909 -0.11247 -0.07543 0.81919 -1.76463 12 4ZZ -0.00001 -0.69945 -0.00003 -0.00004 -1.34712 13 4XY -0.73016 0.00001 -0.94584 -0.08715 0.00001 14 4XZ -0.55061 -0.00003 0.81212 -0.36378 0.00000 15 4YZ -0.13301 -0.00001 0.36377 0.81205 0.00001 16 2 H 1S 0.00693 -0.41678 -0.74496 0.72780 0.42439 17 2S 0.12916 -0.45539 -0.46305 0.45237 -0.38183 18 3PX 0.07362 0.62478 0.72412 -0.74815 -0.40944 19 3PY 0.44267 -0.22990 -0.32925 0.21100 0.15066 20 3PZ 0.32159 0.28785 0.33209 -0.32444 -0.25284 21 3 H 1S -0.00748 -0.41681 1.00274 0.28125 0.42438 22 2S -0.13941 -0.45542 0.62327 0.17481 -0.38183 23 3PX 0.15475 -0.51152 0.80582 0.28209 0.33520 24 3PY -0.32698 -0.42615 0.70095 0.12929 0.27925 25 3PZ -0.34710 0.28785 -0.44700 -0.12538 -0.25283 26 4 H 1S 0.00055 -0.41679 -0.25782 -1.00904 0.42438 27 2S 0.01026 -0.45541 -0.16025 -0.62719 -0.38183 28 3PX 0.78071 -0.11328 -0.12726 -0.16228 0.07424 29 3PY 0.12806 0.65605 0.25663 1.06238 -0.42993 30 3PZ 0.02553 0.28781 0.11492 0.44976 -0.25282 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 0.45847 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.04429 -0.08928 0.00000 0.00000 0.63525 6 3S -0.21145 0.45689 0.00000 -0.00001 -0.30087 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00001 9 3PZ 0.04941 -0.10652 0.00000 0.00001 0.51113 10 4XX -0.01305 -0.00618 0.00554 -0.00983 -0.00476 11 4YY -0.01305 -0.00618 -0.00554 0.00983 -0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 0.03927 13 4XY 0.00000 0.00000 -0.01135 -0.00639 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 0.25380 -0.09339 0.10456 17 2S 0.00179 -0.00589 0.18851 -0.06937 0.08173 18 3PX 0.00673 -0.01300 -0.00447 0.00626 -0.00810 19 3PY -0.00248 0.00478 0.00626 0.01024 0.00298 20 3PZ 0.00462 -0.00939 -0.00618 0.00227 0.01617 21 3 H 1S -0.04860 0.10083 -0.20778 -0.17309 0.10456 22 2S 0.00179 -0.00589 -0.15433 -0.12857 0.08173 23 3PX -0.00551 0.01064 0.00114 -0.00951 0.00663 24 3PY -0.00459 0.00886 -0.00951 0.00463 0.00552 25 3PZ 0.00462 -0.00939 0.00506 0.00421 0.01617 26 4 H 1S -0.04860 0.10083 -0.04602 0.26649 0.10455 27 2S 0.00179 -0.00589 -0.03418 0.19794 0.08172 28 3PX -0.00122 0.00236 0.01199 0.00324 0.00147 29 3PY 0.00707 -0.01365 0.00324 -0.00622 -0.00850 30 3PZ 0.00462 -0.00939 0.00112 -0.00648 0.01617 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00000 0.10619 8 3PY -0.00001 0.00000 0.10620 9 3PZ -0.27933 0.00000 0.00001 0.41437 10 4XX -0.00459 0.00266 -0.00473 -0.00324 0.00054 11 4YY -0.00459 -0.00266 0.00473 -0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 0.03302 0.00009 13 4XY 0.00000 -0.00546 -0.00308 0.00000 0.00000 14 4XZ 0.00000 0.01374 0.00000 0.00000 0.00034 15 4YZ 0.00000 0.00000 0.01374 0.00000 -0.00061 16 2 H 1S 0.07487 0.12215 -0.04495 0.07375 0.00239 17 2S -0.03264 0.09073 -0.03338 0.06525 0.00307 18 3PX -0.01140 -0.00215 0.00301 -0.00524 0.00010 19 3PY 0.00419 0.00301 0.00493 0.00193 -0.00025 20 3PZ -0.01533 -0.00297 0.00109 0.01365 -0.00013 21 3 H 1S 0.07486 -0.10000 -0.08331 0.07375 -0.00147 22 2S -0.03264 -0.07428 -0.06188 0.06525 0.00020 23 3PX 0.00933 0.00055 -0.00457 0.00429 -0.00002 24 3PY 0.00777 -0.00457 0.00223 0.00358 -0.00041 25 3PZ -0.01533 0.00243 0.00203 0.01365 -0.00003 26 4 H 1S 0.07486 -0.02215 0.12826 0.07374 -0.00894 27 2S -0.03264 -0.01645 0.09527 0.06525 -0.00535 28 3PX 0.00207 0.00577 0.00156 0.00095 0.00002 29 3PY -0.01197 0.00156 -0.00299 -0.00550 0.00048 30 3PZ -0.01532 0.00054 -0.00312 0.01365 0.00015 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 -0.00034 0.00000 -0.00071 0.00178 15 4YZ 0.00061 0.00000 -0.00040 0.00000 0.00178 16 2 H 1S -0.00774 0.00180 -0.00498 0.01581 -0.00582 17 2S -0.00446 0.00483 -0.00370 0.01174 -0.00432 18 3PX 0.00048 0.00007 0.00002 -0.00028 0.00039 19 3PY 0.00004 -0.00002 -0.00030 0.00039 0.00064 20 3PZ 0.00012 0.00129 0.00012 -0.00038 0.00014 21 3 H 1S -0.00387 0.00180 0.00756 -0.01294 -0.01078 22 2S -0.00159 0.00483 0.00561 -0.00961 -0.00801 23 3PX -0.00045 -0.00005 0.00010 0.00007 -0.00059 24 3PY 0.00002 -0.00005 0.00017 -0.00059 0.00029 25 3PZ 0.00002 0.00129 -0.00018 0.00031 0.00026 26 4 H 1S 0.00360 0.00180 -0.00258 -0.00287 0.01660 27 2S 0.00396 0.00483 -0.00191 -0.00213 0.01233 28 3PX -0.00013 -0.00001 -0.00034 0.00075 0.00020 29 3PY 0.00013 0.00007 0.00001 0.00020 -0.00039 30 3PZ -0.00016 0.00129 0.00006 0.00007 -0.00040 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX -0.00933 -0.00404 0.00075 19 3PY 0.00343 0.00149 -0.00015 0.00040 20 3PZ -0.00336 -0.00091 0.00015 -0.00005 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00592 -0.00465 0.00246 22 2S -0.04410 -0.03341 -0.00150 -0.00452 0.00342 23 3PX 0.00714 0.00293 -0.00065 -0.00001 -0.00011 24 3PY -0.00240 -0.00376 -0.00027 0.00013 0.00011 25 3PZ 0.00246 0.00342 0.00006 0.00014 0.00050 26 4 H 1S -0.02786 -0.04410 -0.00149 0.00738 0.00246 27 2S -0.04410 -0.03341 0.00179 0.00442 0.00342 28 3PX 0.00699 0.00467 -0.00019 0.00028 -0.00016 29 3PY -0.00280 0.00096 0.00054 -0.00034 -0.00002 30 3PZ 0.00246 0.00342 -0.00004 -0.00015 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13363 0.09861 23 3PX 0.00764 0.00331 0.00062 24 3PY 0.00637 0.00275 0.00023 0.00053 25 3PZ -0.00336 -0.00091 -0.00012 -0.00010 0.00064 26 4 H 1S -0.02786 -0.04410 -0.00107 0.00745 0.00246 27 2S -0.04410 -0.03341 -0.00317 0.00356 0.00342 28 3PX -0.00565 -0.00472 0.00006 -0.00014 0.00015 29 3PY -0.00498 -0.00066 -0.00040 -0.00058 0.00004 30 3PZ 0.00246 0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09861 28 3PX 0.00169 0.00073 0.00036 29 3PY -0.00980 -0.00424 -0.00008 0.00080 30 3PZ -0.00336 -0.00091 -0.00003 0.00015 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 0.45847 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63525 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 0.11458 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 0.07112 0.00963 0.01324 17 2S 0.00014 -0.00249 0.03174 0.00430 0.00622 18 3PX -0.00030 0.00360 0.00111 0.00091 0.00145 19 3PY -0.00004 0.00049 0.00091 0.00096 0.00020 20 3PZ -0.00009 0.00117 0.00110 0.00015 0.00107 21 3 H 1S -0.00165 0.02604 0.04767 0.03308 0.01324 22 2S 0.00014 -0.00249 0.02127 0.01476 0.00622 23 3PX -0.00020 0.00241 -0.00013 0.00210 0.00097 24 3PY -0.00014 0.00167 0.00210 -0.00017 0.00067 25 3PZ -0.00009 0.00117 0.00074 0.00051 0.00107 26 4 H 1S -0.00165 0.02604 0.00234 0.07841 0.01324 27 2S 0.00014 -0.00249 0.00104 0.03499 0.00622 28 3PX -0.00001 0.00012 0.00161 0.00024 0.00005 29 3PY -0.00033 0.00396 0.00024 0.00180 0.00160 30 3PZ -0.00009 0.00117 0.00004 0.00122 0.00108 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 0.41437 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 0.05840 0.00791 0.01593 0.00100 17 2S -0.02293 0.04215 0.00571 0.01370 0.00133 18 3PX 0.00210 -0.00001 0.00026 0.00056 -0.00002 19 3PY 0.00028 0.00026 0.00103 0.00008 -0.00005 20 3PZ 0.00128 0.00032 0.00004 0.00263 0.00003 21 3 H 1S 0.03036 0.03914 0.02717 0.01593 -0.00048 22 2S -0.02293 0.02825 0.01961 0.01370 0.00008 23 3PX 0.00141 0.00005 0.00060 0.00038 0.00000 24 3PY 0.00098 0.00060 0.00029 0.00026 -0.00012 25 3PZ 0.00128 0.00021 0.00015 0.00263 0.00001 26 4 H 1S 0.03036 0.00192 0.06439 0.01593 -0.00136 27 2S -0.02293 0.00139 0.04648 0.01370 -0.00203 28 3PX 0.00007 0.00135 0.00007 0.00002 0.00000 29 3PY 0.00232 0.00007 0.00006 0.00062 -0.00007 30 3PZ 0.00128 0.00001 0.00035 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 -0.00140 0.00036 0.00087 0.00340 0.00046 17 2S -0.00172 0.00188 0.00013 0.00052 0.00007 18 3PX -0.00009 -0.00001 0.00000 0.00006 0.00005 19 3PY 0.00000 0.00000 -0.00006 0.00005 0.00006 20 3PZ -0.00001 0.00008 0.00002 -0.00006 -0.00001 21 3 H 1S -0.00105 0.00036 0.00201 0.00228 0.00158 22 2S -0.00064 0.00188 0.00031 0.00035 0.00024 23 3PX -0.00012 -0.00001 0.00002 -0.00001 0.00011 24 3PY 0.00000 -0.00001 0.00001 0.00011 -0.00001 25 3PZ 0.00000 0.00008 0.00004 -0.00004 -0.00003 26 4 H 1S 0.00161 0.00036 0.00023 0.00011 0.00375 27 2S 0.00174 0.00188 0.00004 0.00002 0.00057 28 3PX -0.00001 0.00000 -0.00010 0.00009 0.00001 29 3PY -0.00004 -0.00002 0.00000 0.00001 0.00010 30 3PZ 0.00004 0.00008 0.00000 0.00000 -0.00006 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00075 19 3PY 0.00000 0.00000 0.00000 0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00024 0.00003 0.00000 22 2S -0.00844 -0.01564 0.00018 0.00009 0.00000 23 3PX 0.00029 0.00035 0.00003 0.00000 0.00000 24 3PY -0.00002 -0.00008 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 0.00004 0.00023 0.00000 27 2S -0.00844 -0.01564 -0.00014 0.00041 0.00000 28 3PX 0.00018 0.00036 0.00000 0.00001 0.00000 29 3PY 0.00009 -0.00009 0.00002 0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 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 0.00062 24 3PY 0.00000 0.00000 0.00000 0.00053 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 -0.00002 0.00029 0.00000 27 2S -0.00844 -0.01564 -0.00013 0.00040 0.00000 28 3PX 0.00008 0.00019 0.00000 0.00000 0.00000 29 3PY 0.00019 0.00007 0.00001 0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00036 29 3PY 0.00000 0.00000 0.00000 0.00080 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 0.75595 4 2PY 0.75595 5 2PZ 0.96721 6 3S 0.90993 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77849 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51680 17 2S 0.21969 18 3PX 0.01079 19 3PY 0.00534 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21969 23 3PX 0.00871 24 3PY 0.00742 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21969 28 3PX 0.00469 29 3PY 0.01144 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703097 0.337978 0.337978 0.337979 2 H 0.337978 0.487749 -0.032369 -0.032369 3 H 0.337978 -0.032369 0.487751 -0.032370 4 H 0.337979 -0.032369 -0.032370 0.487751 Mulliken atomic charges: 1 1 N -0.717031 2 H 0.239011 3 H 0.239010 4 H 0.239010 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): = 26.2371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8544 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3773 YYY= 0.6700 ZZZ= 1.6141 XYY= -0.3774 XXY= -0.6698 XXZ= 0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7160 YYYY= -9.7160 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.1529 YYYX= 0.0000 YYYZ= 0.2714 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= -0.2714 YYXZ= -0.1529 ZZXY= 0.0000 N-N= 1.189462951113D+01 E-N=-1.556688151759D+02 KE= 5.604588755232D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305678 21.960788 2 O -0.844664 1.812567 3 O -0.450302 1.310124 4 O -0.450299 1.310122 5 O -0.253176 1.629343 6 V 0.079855 1.024127 7 V 0.169230 1.055065 8 V 0.169231 1.055061 9 V 0.678508 1.653211 10 V 0.678513 1.653212 11 V 0.714369 2.707920 12 V 0.875559 2.900609 13 V 0.875561 2.900612 14 V 0.885543 2.592129 15 V 1.133724 2.048004 16 V 1.418782 2.413209 17 V 1.418786 2.413213 18 V 1.830514 2.869836 19 V 2.093781 2.922642 20 V 2.242224 3.248020 21 V 2.242230 3.248030 22 V 2.346406 3.392935 23 V 2.346414 3.392954 24 V 2.792581 3.726794 25 V 2.950705 3.924549 26 V 2.950710 3.924555 27 V 3.198555 5.751852 28 V 3.428972 5.351986 29 V 3.428976 5.351997 30 V 3.904619 8.821233 Total kinetic energy from orbitals= 5.604588755232D+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 ( 65535888 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) 1.53302 -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) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 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) 1.83297 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41118 12 N 1 dxz Ryd( 3d) 0.00163 2.29436 13 N 1 dyz Ryd( 3d) 0.00163 2.29432 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41121 15 N 1 dz2 Ryd( 3d) 0.00194 2.07970 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) 0.00051 2.86018 19 H 2 py Ryd( 2p) 0.00036 2.39297 20 H 2 pz Ryd( 2p) 0.00066 2.40559 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) 0.00045 2.68198 24 H 3 py Ryd( 2p) 0.00042 2.57116 25 H 3 pz Ryd( 2p) 0.00066 2.40559 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) 0.00034 2.33757 29 H 4 py Ryd( 2p) 0.00053 2.91560 30 H 4 pz Ryd( 2p) 0.00066 2.40556 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 9.99429 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 0.7653 0.0260 -0.2816 -0.0096 0.2910 -0.0052 -0.0057 0.0263 -0.0097 0.0066 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0271 0.0100 -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 -0.6266 -0.0212 -0.5220 -0.0177 0.2910 -0.0052 0.0086 -0.0216 -0.0180 0.0016 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0222 0.0185 -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 -0.1388 -0.0047 0.8036 0.0273 0.2909 -0.0052 -0.0029 -0.0048 0.0277 -0.0082 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0049 -0.0285 -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 0.8530 0.0016 -0.0006 0.5218 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.1408 -0.0519 -0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3453 0.9385 0.0000 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 -0.0013 -0.0011 0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1152 -0.0962 -0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.6401 0.7683 -0.0001 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 0.8530 -0.0003 0.0017 0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.0255 0.1479 -0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9854 0.1702 0.0000 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( 24.86%)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 67.0 339.8 71.3 339.8 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 219.8 71.3 219.8 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 99.8 71.3 99.8 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 -0.60417 4. CR ( 1) N 1 1.99982 -14.16767 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 1.20802 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 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 2.40915 12. RY*( 7) N 1 0.00000 2.29064 13. RY*( 8) N 1 0.00000 2.29048 14. RY*( 9) N 1 0.00000 2.40941 15. RY*( 10) N 1 0.00000 2.08112 16. RY*( 1) H 2 0.00112 1.11326 17. RY*( 2) H 2 0.00045 1.84848 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94719 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 1.11324 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 0.48621 29. BD*( 1) N 1 - H 3 0.00000 0.48620 30. BD*( 1) N 1 - H 4 0.00000 0.48621 ------------------------------- 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|UNPC-CHWS-278|SP|RB3LYP|6-31G(d,p)|H3N1|AM4010|16-Nov-2012|0||# b3 lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH3 MO||0,1|N,0,0.000 00193,-0.00000401,-0.11923201|H,0,0.87961919,-0.3233459,0.27822102|H,0 ,-0.71985254,-0.60008323,0.27822202|H,0,-0.15978019,0.92345723,0.27818 102||Version=EM64W-G09RevC.01|State=1-A|HF=-56.5577684|RMSD=4.108e-009 |Dipole=-0.0000068,0.0000235,0.7264555|Quadrupole=0.6352839,0.6352449, -1.2705288,-0.0000035,0.0000068,-0.0000527|PG=C01 [X(H3N1)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 16 13:52:33 2012.