Entering Link 1 = C:\G09W\l1.exe PID= 4068. 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 18-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\KM_NH3.chk ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------- NH3 optimization ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -2.54808 0.14386 0.00004 H -2.15065 -0.79339 -0.00004 H -2.15063 0.61256 0.81168 H -2.15064 0.6125 -0.81167 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.548076 0.143861 0.000037 2 1 0 -2.150652 -0.793390 -0.000044 3 1 0 -2.150634 0.612557 0.811676 4 1 0 -2.150639 0.612500 -0.811668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018030 0.000000 3 H 1.018034 1.623446 0.000000 4 H 1.018059 1.623348 1.623344 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7142452 293.6771392 190.2794887 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8937065660 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. Symmetry not used in FoFCou. 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685440 A.U. after 10 cycles Convg = 0.3787D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 0.00146 0.10801 0.00000 0.00000 0.55313 4 2PY 0.00000 0.00000 0.42198 -0.22617 -0.00001 5 2PZ 0.00000 -0.00001 0.22617 0.42198 0.00000 6 3S 0.00385 0.41235 0.00000 0.00002 -0.35250 7 3PX -0.00028 0.04823 0.00000 0.00000 0.45262 8 3PY 0.00000 0.00000 0.20310 -0.10886 -0.00001 9 3PZ 0.00000 0.00000 0.10885 0.20311 0.00000 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.01038 0.00557 -0.00275 12 4ZZ -0.00795 -0.00785 0.01038 -0.00557 -0.00275 13 4XY 0.00000 0.00000 0.02628 -0.01409 0.00000 14 4XZ 0.00000 0.00000 0.01409 0.02628 0.00000 15 4YZ 0.00000 0.00000 0.00642 0.01199 0.00000 16 2 H 1S 0.00011 0.14702 -0.24892 0.13340 0.06580 17 2S -0.00042 0.02021 -0.18489 0.09910 0.06995 18 3PX 0.00007 -0.00522 0.00606 -0.00325 0.01563 19 3PY -0.00024 0.01834 -0.00624 0.00334 0.00422 20 3PZ 0.00000 0.00000 0.00619 0.01155 0.00000 21 3 H 1S 0.00011 0.14702 0.24000 0.14885 0.06580 22 2S -0.00042 0.02021 0.17827 0.11058 0.06995 23 3PX 0.00007 -0.00522 -0.00584 -0.00362 0.01563 24 3PY 0.00012 -0.00917 0.00297 -0.01151 -0.00211 25 3PZ 0.00021 -0.01588 -0.00867 0.00234 -0.00365 26 4 H 1S 0.00011 0.14702 0.00892 -0.28227 0.06579 27 2S -0.00042 0.02021 0.00663 -0.20970 0.06994 28 3PX 0.00007 -0.00522 -0.00022 0.00687 0.01563 29 3PY 0.00012 -0.00917 0.01123 0.00390 -0.00211 30 3PZ -0.00021 0.01588 0.00674 -0.00592 0.00365 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 0.19608 0.00001 0.00000 -0.00006 0.00001 4 2PY 0.00002 -0.18406 0.37305 0.16205 -0.30609 5 2PZ -0.00002 0.37306 0.18406 -0.30609 -0.16205 6 3S 1.81035 0.00011 -0.00003 0.00011 -0.00002 7 3PX 0.47372 0.00003 0.00000 0.00012 -0.00001 8 3PY 0.00004 -0.44344 0.89884 -0.50878 0.96130 9 3PZ -0.00006 0.89876 0.44348 0.96105 0.50891 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04056 -0.00276 0.00559 -0.05524 0.10430 12 4ZZ -0.04056 0.00276 -0.00559 0.05521 -0.10430 13 4XY 0.00000 -0.00641 0.01299 0.04038 -0.07629 14 4XZ 0.00000 0.01299 0.00641 -0.07627 -0.04039 15 4YZ 0.00000 -0.00646 -0.00318 -0.12045 -0.06376 16 2 H 1S -0.05317 -0.04566 0.09249 -0.36097 0.68173 17 2S -0.91761 -0.72200 1.46335 0.07062 -0.13308 18 3PX -0.00265 -0.00238 0.00483 -0.00746 0.01411 19 3PY 0.00815 0.00006 -0.00012 -0.00389 0.00737 20 3PZ 0.00000 0.00723 0.00356 0.04784 0.02534 21 3 H 1S -0.05318 -0.05731 -0.08576 -0.41000 -0.65341 22 2S -0.91763 -0.90628 -1.35692 0.08021 0.12756 23 3PX -0.00265 -0.00299 -0.00448 -0.00848 -0.01353 24 3PY -0.00408 -0.00584 0.00382 -0.03750 0.02845 25 3PZ -0.00706 0.00328 -0.00234 0.02675 -0.00827 26 4 H 1S -0.05317 0.10294 -0.00673 0.77078 -0.02830 27 2S -0.91765 1.62816 -0.10639 -0.15078 0.00553 28 3PX -0.00265 0.00538 -0.00035 0.01595 -0.00059 29 3PY -0.00407 0.00052 0.00696 -0.00245 0.04700 30 3PZ 0.00706 0.00014 0.00403 0.00821 0.02678 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 0.00050 -0.00013 -0.67769 -1.49883 3 2PX -0.96693 0.00004 -0.00002 -0.07963 -0.15967 4 2PY -0.00002 0.39803 -0.79323 0.00044 0.00000 5 2PZ 0.00004 -0.79324 -0.39802 -0.00049 0.00001 6 3S 0.16741 -0.00081 0.00021 1.06755 3.94901 7 3PX 1.13529 0.00004 0.00000 -0.05484 0.74721 8 3PY 0.00006 -0.69481 1.38472 -0.00082 0.00007 9 3PZ -0.00010 1.38469 0.69482 0.00095 -0.00012 10 4XX 0.04335 0.00015 -0.00004 -0.21485 -0.04256 11 4YY 0.08155 0.06546 -0.13050 0.05906 -0.37783 12 4ZZ 0.08153 -0.06552 0.13051 0.05890 -0.37781 13 4XY 0.00000 -0.05769 0.11501 -0.00004 -0.00003 14 4XZ 0.00000 0.11498 0.05771 0.00004 0.00004 15 4YZ 0.00001 0.15070 0.07561 0.00011 -0.00002 16 2 H 1S -0.00336 0.20670 -0.41271 0.64650 -0.30278 17 2S -0.20537 -0.71030 1.41631 -0.58702 -0.77970 18 3PX 0.00870 0.03451 -0.06878 -0.01074 0.08701 19 3PY -0.05280 -0.06625 0.13218 -0.11200 0.01877 20 3PZ -0.00001 -0.03248 -0.01628 -0.00002 0.00001 21 3 H 1S -0.00337 0.25350 0.38593 0.64639 -0.30279 22 2S -0.20537 -0.87086 -1.32384 -0.58661 -0.77969 23 3PX 0.00870 0.04231 0.06428 -0.01076 0.08701 24 3PY 0.02640 0.06691 0.04449 0.05601 -0.00939 25 3PZ 0.04572 0.05517 0.11700 0.09695 -0.01625 26 4 H 1S -0.00343 -0.46152 0.02714 0.64608 -0.30291 27 2S -0.20539 1.58243 -0.09281 -0.58508 -0.77962 28 3PX 0.00870 -0.07681 0.00450 -0.01082 0.08697 29 3PY 0.02640 -0.07570 -0.02708 0.05591 -0.00938 30 3PZ -0.04572 0.12686 -0.02565 -0.09683 0.01624 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 0.00000 0.00006 -0.65053 0.00000 0.00000 3 2PX 0.00000 0.00001 -0.01952 0.00000 0.00000 4 2PY -0.01695 0.00923 -0.00001 0.00007 -0.13829 5 2PZ -0.00923 -0.01695 0.00002 0.00004 -0.07838 6 3S 0.00001 -0.00018 1.92932 0.00000 -0.00001 7 3PX 0.00000 -0.00002 0.68210 0.00000 0.00000 8 3PY -0.13655 0.07434 0.00002 -0.00029 0.60192 9 3PZ -0.07434 -0.13654 -0.00004 -0.00019 0.34115 10 4XX 0.00002 -0.00008 -0.87791 0.00000 0.00001 11 4YY 0.31419 -0.17097 0.25686 0.00019 -0.33839 12 4ZZ -0.31421 0.17110 0.25683 -0.00019 0.33838 13 4XY 0.45483 -0.24766 0.00003 -0.00016 0.19695 14 4XZ 0.24761 0.45489 -0.00002 -0.00010 0.11164 15 4YZ -0.19752 -0.36277 0.00003 -0.00015 0.22146 16 2 H 1S -0.06529 0.03557 -0.47175 -0.00026 0.45520 17 2S -0.02433 0.01327 -0.28008 -0.00001 0.00456 18 3PX -0.23697 0.12899 -0.22801 0.00013 -0.30850 19 3PY -0.09019 0.04905 -0.00653 0.00014 -0.41034 20 3PZ 0.13152 0.24153 -0.00005 0.58775 -0.17013 21 3 H 1S 0.06343 0.03880 -0.47175 0.00028 -0.45103 22 2S 0.02363 0.01447 -0.28007 0.00001 -0.00451 23 3PX 0.23022 0.14070 -0.22801 -0.00013 0.30567 24 3PY 0.08042 -0.22996 0.00331 0.50907 -0.35477 25 3PZ -0.14761 0.07098 0.00563 -0.29375 -0.26466 26 4 H 1S 0.00186 -0.07429 -0.47175 -0.00002 -0.00416 27 2S 0.00069 -0.02765 -0.28006 0.00000 -0.00005 28 3PX 0.00676 -0.26980 -0.22796 0.00000 0.00283 29 3PY 0.23682 0.05730 0.00326 -0.50887 -0.30144 30 3PZ 0.13970 -0.08547 -0.00564 -0.29379 -0.16970 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 0.00000 0.00001 0.00000 0.09989 -0.00013 4 2PY 0.07839 0.08216 -0.15528 -0.00002 -0.01790 5 2PZ -0.13831 -0.15523 -0.08218 0.00003 0.03164 6 3S -0.00002 0.00009 -0.00001 0.40940 -0.00019 7 3PX 0.00001 0.00005 -0.00001 0.50867 -0.00014 8 3PY -0.34105 0.02895 -0.05459 0.00004 0.18369 9 3PZ 0.60173 -0.05472 -0.02890 -0.00007 -0.32477 10 4XX 0.00002 0.00004 0.00001 0.76663 -0.00019 11 4YY 0.19181 0.16295 -0.30801 -0.29363 0.32350 12 4ZZ -0.19184 -0.16302 0.30800 -0.29381 -0.32344 13 4XY -0.11165 -0.27576 0.52108 0.00010 0.27889 14 4XZ 0.19702 0.52103 0.27579 -0.00018 -0.49305 15 4YZ 0.39081 0.35555 0.18822 0.00015 0.66036 16 2 H 1S -0.25800 -0.15988 0.30211 -0.07336 0.00415 17 2S -0.00248 0.12779 -0.24147 -0.12524 0.07662 18 3PX 0.17477 -0.27522 0.51991 -0.56258 0.19056 19 3PY 0.23261 0.01802 -0.03422 -0.30777 0.04984 20 3PZ -0.30062 0.27033 0.14311 0.00014 0.69006 21 3 H 1S -0.26522 -0.18166 -0.28952 -0.07336 0.00428 22 2S -0.00254 0.14521 0.23141 -0.12524 0.07901 23 3PX 0.17964 -0.31273 -0.49825 -0.56259 0.19647 24 3PY 0.13844 -0.23458 0.12443 0.15376 -0.61723 25 3PZ -0.35604 0.11180 -0.10970 0.26662 0.29702 26 4 H 1S 0.52322 0.34146 -0.01258 -0.07339 -0.00833 27 2S 0.00504 -0.27303 0.01006 -0.12521 -0.15536 28 3PX -0.35446 0.58785 -0.02164 -0.56279 -0.38676 29 3PY 0.23346 0.02903 0.26388 0.15386 0.05639 30 3PZ -0.40989 -0.02780 0.15400 -0.26651 -0.08366 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 0.00001 0.72529 0.00001 0.00023 0.89723 3 2PX 0.00001 0.41177 0.00000 0.00008 -0.38995 4 2PY 0.03175 0.00007 -0.69803 -0.46779 0.00002 5 2PZ 0.01795 -0.00010 -0.46784 0.69791 -0.00002 6 3S 0.00002 2.02292 0.00002 0.00031 2.56964 7 3PX 0.00001 0.40231 -0.00001 0.00003 0.18343 8 3PY -0.32471 0.00016 -0.81456 -0.54588 0.00001 9 3PZ -0.18367 -0.00024 -0.54594 0.81441 -0.00002 10 4XX 0.00001 -0.69949 -0.00002 -0.00016 -1.34710 11 4YY -0.57199 -0.11231 0.68323 0.45799 -1.76465 12 4ZZ 0.57199 -0.11240 -0.68321 -0.45812 -1.76448 13 4XY -0.49299 0.00017 -0.73914 -0.49531 0.00000 14 4XZ -0.27884 -0.00023 -0.49540 0.73897 0.00000 15 4YZ 0.37359 0.00010 -0.52879 0.78915 -0.00015 16 2 H 1S -0.00727 -0.41661 -0.86492 -0.57974 0.42429 17 2S -0.13524 -0.45533 -0.53772 -0.36044 -0.38177 18 3PX -0.33677 0.28782 0.38553 0.25851 -0.25279 19 3PY -0.08774 -0.66564 -0.92119 -0.61748 0.43624 20 3PZ 0.39034 0.00010 0.04684 -0.07006 -0.00001 21 3 H 1S 0.00719 -0.41664 0.93448 -0.45920 0.42427 22 2S 0.13386 -0.45535 0.58097 -0.28551 -0.38177 23 3PX 0.33333 0.28784 -0.41656 0.20480 -0.25279 24 3PY 0.30514 0.33274 -0.46553 0.31010 -0.21810 25 3PZ -0.27643 0.57654 -0.88047 0.38573 -0.37780 26 4 H 1S 0.00007 -0.41683 -0.06958 1.03875 0.42413 27 2S 0.00136 -0.45552 -0.04326 0.64576 -0.38175 28 3PX 0.00342 0.28779 0.03103 -0.46310 -0.25271 29 3PY 0.68607 0.33294 0.10998 -0.54830 -0.21808 30 3PZ 0.39711 -0.57669 -0.02208 0.96096 0.37773 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.04429 -0.08928 0.63525 4 2PY 0.00000 0.00000 -0.00001 0.45844 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45844 6 3S -0.21146 0.45692 -0.30087 0.00000 0.00001 7 3PX 0.04941 -0.10651 0.51114 -0.00001 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 -0.00001 9 3PZ 0.00000 0.00000 0.00000 -0.00001 0.22066 10 4XX -0.00603 -0.02163 0.03927 0.00000 0.00000 11 4YY -0.01305 -0.00618 -0.00476 -0.01128 0.00000 12 4ZZ -0.01305 -0.00618 -0.00476 0.01128 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02855 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02855 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10455 -0.27042 -0.00001 17 2S 0.00179 -0.00589 0.08174 -0.20087 0.00000 18 3PX 0.00462 -0.00939 0.01617 0.00658 0.00000 19 3PY -0.00717 0.01385 0.00863 -0.00678 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 21 3 H 1S -0.04860 0.10082 0.10456 0.13522 0.23419 22 2S 0.00179 -0.00589 0.08175 0.10043 0.17396 23 3PX 0.00462 -0.00939 0.01617 -0.00329 -0.00570 24 3PY 0.00359 -0.00693 -0.00431 0.00771 -0.00837 25 3PZ 0.00621 -0.01199 -0.00747 -0.00837 -0.00195 26 4 H 1S -0.04859 0.10081 0.10454 0.13521 -0.23419 27 2S 0.00179 -0.00589 0.08174 0.10045 -0.17398 28 3PX 0.00461 -0.00939 0.01617 -0.00329 0.00570 29 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 30 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 6 7 8 9 10 6 3S 0.58861 7 3PX -0.27932 0.41438 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 -0.00001 0.10621 10 4XX -0.03540 0.03301 0.00000 0.00000 0.00319 11 4YY -0.00459 -0.00324 -0.00543 0.00000 0.00009 12 4ZZ -0.00459 -0.00324 0.00543 0.00000 0.00009 13 4XY 0.00000 0.00000 0.01374 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01374 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00627 0.00000 16 2 H 1S 0.07487 0.07375 -0.13015 0.00000 0.00180 17 2S -0.03265 0.06527 -0.09668 0.00001 0.00483 18 3PX -0.01532 0.01365 0.00317 0.00000 0.00129 19 3PY 0.01215 0.00559 -0.00326 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 21 3 H 1S 0.07486 0.07375 0.06508 0.11272 0.00180 22 2S -0.03264 0.06527 0.04833 0.08373 0.00484 23 3PX -0.01532 0.01365 -0.00158 -0.00274 0.00129 24 3PY -0.00607 -0.00279 0.00371 -0.00403 0.00004 25 3PZ -0.01052 -0.00484 -0.00403 -0.00094 0.00006 26 4 H 1S 0.07485 0.07374 0.06508 -0.11273 0.00180 27 2S -0.03265 0.06526 0.04835 -0.08374 0.00483 28 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 29 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 30 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00001 0.00054 13 4XY -0.00070 0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S 0.00398 -0.00932 -0.01684 0.00000 0.00000 17 2S 0.00425 -0.00564 -0.01251 0.00000 0.00000 18 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 19 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 21 3 H 1S -0.00600 0.00065 0.00842 0.01459 0.00665 22 2S -0.00317 0.00177 0.00626 0.01083 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00035 -0.00016 24 3PY -0.00004 0.00034 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00006 26 4 H 1S -0.00600 0.00066 0.00842 -0.01459 -0.00665 27 2S -0.00317 0.00178 0.00626 -0.01084 -0.00494 28 3PX 0.00008 -0.00009 -0.00020 0.00035 0.00016 29 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 30 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.13364 0.09862 18 3PX -0.00336 -0.00091 0.00064 19 3PY 0.00995 0.00430 -0.00016 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02788 -0.04410 0.00246 0.00395 0.00641 22 2S -0.04410 -0.03340 0.00342 -0.00016 0.00476 23 3PX 0.00246 0.00342 0.00050 -0.00001 -0.00016 24 3PY -0.00752 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00021 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02787 -0.04410 0.00246 0.00395 -0.00641 27 2S -0.04410 -0.03341 0.00342 -0.00015 -0.00476 28 3PX 0.00246 0.00342 0.00050 -0.00001 0.00016 29 3PY -0.00752 -0.00405 0.00014 -0.00047 0.00023 30 3PZ 0.00021 -0.00251 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.13364 0.09862 23 3PX -0.00336 -0.00091 0.00064 24 3PY -0.00497 -0.00215 0.00008 0.00046 25 3PZ -0.00861 -0.00373 0.00014 0.00020 0.00069 26 4 H 1S -0.02787 -0.04410 0.00246 0.00358 -0.00662 27 2S -0.04410 -0.03341 0.00342 0.00420 -0.00225 28 3PX 0.00246 0.00342 0.00050 -0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00662 0.00225 -0.00009 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13365 0.09864 28 3PX -0.00336 -0.00091 0.00064 29 3PY -0.00497 -0.00215 0.00008 0.00046 30 3PZ 0.00861 0.00373 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39979 3 2PX 0.00000 0.00000 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45844 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45844 6 3S -0.03634 0.35434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26543 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11459 10 4XX -0.00030 -0.01376 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.00393 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02603 0.01324 0.08074 0.00000 17 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 18 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 19 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02603 0.01324 0.02019 0.06055 22 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 23 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 24 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 25 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 26 4 H 1S -0.00165 0.02603 0.01323 0.02018 0.06055 27 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 28 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 29 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 30 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 6 7 8 9 10 6 3S 0.58861 7 3PX 0.00000 0.41438 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.10621 10 4XX -0.02373 0.00000 0.00000 0.00000 0.00319 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00308 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.01593 0.06631 0.00000 0.00036 17 2S -0.02294 0.01370 0.04786 0.00000 0.00188 18 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 19 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 22 2S -0.02294 0.01370 0.01197 0.03590 0.00188 23 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00064 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03035 0.01593 0.01658 0.04974 0.00036 27 2S -0.02294 0.01370 0.01197 0.03591 0.00188 28 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00064 0.00047 0.00000 30 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 16 2 H 1S 0.00181 -0.00134 0.00386 0.00000 0.00000 17 2S 0.00188 -0.00213 0.00059 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 19 3PY -0.00004 -0.00006 0.00011 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00011 21 3 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 22 2S -0.00125 0.00076 0.00015 0.00044 0.00024 23 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 24 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 25 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 26 4 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 27 2S -0.00125 0.00076 0.00015 0.00044 0.00024 28 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 29 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 30 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.08797 0.09862 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 22 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 25 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 26 4 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 27 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 30 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.08797 0.09862 23 3PX 0.00000 0.00000 0.00064 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00000 0.00000 0.00027 27 2S -0.00844 -0.01564 0.00000 0.00000 0.00027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.08798 0.09864 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.96720 4 2PY 0.75591 5 2PZ 0.75590 6 3S 0.90997 7 3PX 0.77850 8 3PY 0.39490 9 3PZ 0.39492 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00879 13 4XY 0.00869 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51676 17 2S 0.21972 18 3PX 0.00837 19 3PY 0.01165 20 3PZ 0.00448 21 3 H 1S 0.51676 22 2S 0.21972 23 3PX 0.00837 24 3PY 0.00627 25 3PZ 0.00986 26 4 H 1S 0.51675 27 2S 0.21975 28 3PX 0.00837 29 3PY 0.00627 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703173 0.337956 0.337956 0.337949 2 H 0.337956 0.487751 -0.032358 -0.032367 3 H 0.337956 -0.032358 0.487754 -0.032368 4 H 0.337949 -0.032367 -0.032368 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): = 244.3138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= 0.0000 Z= -0.0001 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6917 YY= -6.1589 ZZ= -6.1592 XY= 0.2656 XZ= 0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6884 YY= 3.8444 ZZ= 3.8441 XY= 0.2656 XZ= 0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 97.8487 YYY= -3.4273 ZZZ= -0.0005 XYY= 15.8467 XXY= -2.5452 XXZ= -0.0009 XZZ= 15.8092 YZZ= -0.1170 YYZ= -0.0001 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9610 YYYY= -10.9245 ZZZZ= -9.7172 XXXY= 14.0775 XXXZ= 0.0035 YYYX= 8.3850 YYYZ= 0.0001 ZZZX= 0.0012 ZZZY= 0.0000 XXYY= -44.0996 XXZZ= -43.7350 YYZZ= -3.1452 XXYZ= 0.0010 YYXZ= 0.0003 ZZXY= 0.7180 N-N= 1.189370656603D+01 E-N=-1.556667782163D+02 KE= 5.604551412025D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305698 21.960794 2 O -0.844627 1.812544 3 O -0.450298 1.310048 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 0.678508 1.653231 10 V 0.678548 1.653243 11 V 0.714369 2.707995 12 V 0.875511 2.900566 13 V 0.875525 2.900610 14 V 0.885445 2.591874 15 V 1.133688 2.047980 16 V 1.418773 2.413166 17 V 1.418818 2.413210 18 V 1.830496 2.869790 19 V 2.093707 2.922536 20 V 2.242064 3.247967 21 V 2.242122 3.248104 22 V 2.346299 3.392598 23 V 2.346389 3.392780 24 V 2.792414 3.726567 25 V 2.950560 3.924381 26 V 2.950592 3.924437 27 V 3.198358 5.751147 28 V 3.428841 5.351553 29 V 3.428853 5.351366 30 V 3.904575 8.821325 Total kinetic energy from orbitals= 5.604551412025D+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 optimization Storage needed: 2904 in NPA, 3721 in NBO ( 33554320 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) 1.83297 -0.21388 6 N 1 px Ryd( 3p) 0.00520 0.73498 7 N 1 py Val( 2p) 1.37252 -0.16300 8 N 1 py Ryd( 3p) 0.00158 0.77570 9 N 1 pz Val( 2p) 1.37252 -0.16300 10 N 1 pz Ryd( 3p) 0.00158 0.77569 11 N 1 dxy Ryd( 3d) 0.00163 2.29424 12 N 1 dxz Ryd( 3d) 0.00163 2.29417 13 N 1 dyz Ryd( 3d) 0.00016 2.41117 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16256 15 N 1 dz2 Ryd( 3d) 0.00060 2.32822 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) 0.00066 2.40549 19 H 2 py Ryd( 2p) 0.00053 2.93324 20 H 2 pz Ryd( 2p) 0.00034 2.31975 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) 0.00066 2.40549 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00048 2.77981 26 H 4 S Val( 1S) 0.62249 0.13587 27 H 4 S Ryd( 2S) 0.00093 0.57868 28 H 4 px Ryd( 2p) 0.00066 2.40545 29 H 4 py Ryd( 2p) 0.00039 2.47310 30 H 4 pz Ryd( 2p) 0.00048 2.77983 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 -0.2910 0.0052 0.8155 0.0277 0.0000 0.0000 0.0281 0.0000 0.0000 0.0032 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0289 0.0000 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4078 0.0138 0.7062 0.0239 0.0140 0.0243 0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 -0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4078 0.0138 -0.7063 -0.0239 0.0140 -0.0243 -0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0250 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 0.0155 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.42( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 -0.0017 0.0001 17. (0.00045) RY*( 2) H 2 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.8435 -0.1500 0.0010 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 -0.0008 -0.0001 -1.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 0.0007 0.0016 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5158 -0.8435 0.0741 0.1304 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 -0.0008 0.8661 -0.4999 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.5218 0.0009 -0.0015 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8436 0.0750 -0.1299 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 0.5000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)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 90.0 293.0 90.0 288.7 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 49.7 34.9 55.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 49.7 145.1 55.9 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60415 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 0.73750 9. RY*( 4) N 1 0.00000 0.77343 10. RY*( 5) N 1 0.00000 0.77342 11. RY*( 6) N 1 0.00000 2.29035 12. RY*( 7) N 1 0.00000 2.29028 13. RY*( 8) N 1 0.00000 2.40937 14. RY*( 9) N 1 0.00000 2.16322 15. RY*( 10) N 1 0.00000 2.32717 16. RY*( 1) H 2 0.00112 1.11344 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 1.11342 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 2.94700 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|UNPC-CHWS-LAP77|SP|RB3LYP|6-31G(d,p)|H3N1|KM1710|18-Nov-2012|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||NH3 optimiza tion||0,1|N,0,-2.548076,0.143861,0.000037|H,0,-2.150652,-0.79339,-0.00 0044|H,0,-2.150634,0.612557,0.811676|H,0,-2.150639,0.6125,-0.811668||V ersion=EM64W-G09RevC.01|HF=-56.5577685|RMSD=3.787e-010|Dipole=0.726402 8,0.0000176,-0.0000409|Quadrupole=-5.7161612,2.8581973,2.8579639,0.197 4454,0.0001985,0.0001604|PG=C01 [X(H3N1)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 19:21:19 2012.