Entering Link 1 = C:\G09W\l1.exe PID= 3196. 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 21-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ab1810\3rdyearlab\nh3_mo_analysis.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 MO analysis --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.83315 0.10407 0.03652 H -0.42908 -0.8304 0.04164 H -0.44511 0.57726 0.85019 H -0.43309 0.57379 -0.77321 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.833147 0.104074 0.036516 2 1 0 -0.429077 -0.830404 0.041642 3 1 0 -0.445108 0.577263 0.850188 4 1 0 -0.433090 0.573791 -0.773211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018110 0.000000 3 H 1.018108 1.623432 0.000000 4 H 1.018007 1.623504 1.623447 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): 293.6934028 293.6688317 190.2603883 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 11.8932946074 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) = -56.5577686192 A.U. after 10 cycles Convg = 0.4008D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30571 -0.84461 -0.45030 -0.45025 -0.25316 Alpha virt. eigenvalues -- 0.07983 0.16918 0.16921 0.67852 0.67856 Alpha virt. eigenvalues -- 0.71437 0.87548 0.87552 0.88539 1.13366 Alpha virt. eigenvalues -- 1.41878 1.41883 1.83051 2.09367 2.24200 Alpha virt. eigenvalues -- 2.24203 2.34626 2.34641 2.79231 2.95052 Alpha virt. eigenvalues -- 2.95055 3.19828 3.42875 3.42882 3.90456 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30571 -0.84461 -0.45030 -0.45025 -0.25316 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 0.07652 2 2S 0.03460 0.41532 0.00000 -0.00001 -0.16189 3 2PX 0.00146 0.10799 -0.00084 -0.00485 0.55311 4 2PY 0.00001 0.00078 -0.28340 0.38586 0.00395 5 2PZ 0.00001 0.00079 0.38588 0.28338 0.00409 6 3S 0.00385 0.41237 0.00001 -0.00001 -0.35248 7 3PX -0.00028 0.04823 -0.00040 -0.00233 0.45260 8 3PY 0.00000 0.00034 -0.13640 0.18574 0.00323 9 3PZ 0.00000 0.00036 0.18572 0.13640 0.00335 10 4XX -0.00810 -0.01070 -0.00009 -0.00052 0.03760 11 4YY -0.00795 -0.00785 0.00682 -0.00915 -0.00275 12 4ZZ -0.00795 -0.00785 -0.00672 0.00967 -0.00275 13 4XY 0.00000 -0.00002 -0.01779 0.02404 0.00033 14 4XZ 0.00000 -0.00002 0.02401 0.01750 0.00034 15 4YZ 0.00000 0.00000 0.01095 0.00843 0.00000 16 2 H 1S 0.00011 0.14700 0.16768 -0.22725 0.06580 17 2S -0.00042 0.02021 0.12455 -0.16883 0.06995 18 3PX 0.00007 -0.00535 -0.00419 0.00551 0.01560 19 3PY -0.00024 0.01830 0.00420 -0.00564 0.00433 20 3PZ 0.00000 -0.00008 0.01050 0.00783 0.00011 21 3 H 1S 0.00011 0.14700 0.11299 0.25883 0.06579 22 2S -0.00042 0.02021 0.08393 0.19229 0.06995 23 3PX 0.00006 -0.00503 -0.00269 -0.00625 0.01567 24 3PY 0.00012 -0.00924 -0.01183 0.00123 -0.00200 25 3PZ 0.00021 -0.01590 0.00355 -0.00829 -0.00353 26 4 H 1S 0.00011 0.14703 -0.28064 -0.03157 0.06580 27 2S -0.00042 0.02021 -0.20845 -0.02346 0.06995 28 3PX 0.00007 -0.00527 0.00686 0.00064 0.01562 29 3PY 0.00012 -0.00917 0.00228 0.01169 -0.00199 30 3PZ -0.00021 0.01586 -0.00678 0.00581 0.00377 6 7 8 9 10 V V V V V Eigenvalues -- 0.07983 0.16918 0.16921 0.67852 0.67856 1 1 N 1S -0.12779 0.00000 0.00002 0.00001 0.00001 2 2S 0.16743 0.00000 -0.00002 0.00001 0.00003 3 2PX 0.19607 0.00414 -0.00111 0.00362 0.00030 4 2PY 0.00136 -0.35553 -0.21599 -0.24552 0.24425 5 2PZ 0.00153 -0.21597 0.35552 -0.24423 -0.24555 6 3S 1.81025 0.00000 -0.00044 -0.00009 -0.00032 7 3PX 0.47365 0.00997 -0.00272 -0.01128 -0.00058 8 3PY 0.00331 -0.85647 -0.52040 0.77076 -0.76704 9 3PZ 0.00365 -0.52027 0.85660 0.76680 0.77121 10 4XX -0.03140 0.00025 -0.00006 0.00153 0.00002 11 4YY -0.04055 -0.00546 -0.00335 0.08240 -0.08302 12 4ZZ -0.04055 0.00521 0.00343 -0.08390 0.08300 13 4XY 0.00007 -0.01236 -0.00745 -0.06114 0.06227 14 4XZ 0.00008 -0.00759 0.01239 -0.05945 -0.06122 15 4YZ 0.00000 0.00364 -0.00609 -0.09764 -0.09596 16 2 H 1S -0.05320 -0.08807 -0.05373 0.54576 -0.54516 17 2S -0.91765 -1.39251 -0.85006 -0.10693 0.10657 18 3PX -0.00270 -0.00457 -0.00286 0.01096 -0.01153 19 3PY 0.00813 0.00008 0.00007 0.00606 -0.00590 20 3PZ -0.00004 -0.00423 0.00685 0.03833 0.03824 21 3 H 1S -0.05320 0.09060 -0.04936 -0.74497 -0.19993 22 2S -0.91765 1.43248 -0.78082 0.14587 0.03904 23 3PX -0.00256 0.00474 -0.00256 -0.01553 -0.00404 24 3PY -0.00411 -0.00324 -0.00617 0.01607 -0.04418 25 3PZ -0.00707 0.00208 0.00347 -0.00019 0.02809 26 4 H 1S -0.05317 -0.00254 0.10309 0.19934 0.74521 27 2S -0.91748 -0.03997 1.63143 -0.03895 -0.14533 28 3PX -0.00267 -0.00005 0.00539 0.00360 0.01554 29 3PY -0.00408 -0.00699 -0.00006 0.04431 -0.01604 30 3PZ 0.00705 -0.00401 -0.00018 0.02794 0.00013 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87548 0.87552 0.88539 1.13366 1 1 N 1S -0.01151 0.00001 0.00021 0.06787 -0.07920 2 2S 0.12792 -0.00004 -0.00227 -0.67754 -1.49889 3 2PX -0.96689 -0.00880 0.00222 -0.07958 -0.15966 4 2PY -0.00683 0.76478 0.45027 -0.00210 -0.00114 5 2PZ -0.00727 0.45025 -0.76477 0.00190 -0.00119 6 3S 0.16741 0.00005 0.00355 1.06725 3.94895 7 3PX 1.13520 0.01534 -0.00448 -0.05491 0.74707 8 3PY 0.00793 -1.33500 -0.78604 0.00226 0.00536 9 3PZ 0.00871 -0.78595 1.33504 -0.00482 0.00562 10 4XX 0.04334 0.00218 -0.00130 -0.21480 -0.04264 11 4YY 0.08151 0.12395 0.07424 0.05872 -0.37780 12 4ZZ 0.08155 -0.12614 -0.07332 0.05925 -0.37779 13 4XY -0.00030 -0.11119 -0.06698 -0.00202 0.00277 14 4XZ -0.00034 -0.06354 0.11046 -0.00268 0.00280 15 4YZ -0.00004 -0.08776 0.14503 -0.00053 0.00003 16 2 H 1S -0.00343 0.39754 0.23732 0.64555 -0.30280 17 2S -0.20539 -1.36381 -0.80892 -0.58347 -0.77957 18 3PX 0.00908 0.06697 0.03992 -0.01012 0.08685 19 3PY -0.05273 -0.12675 -0.07547 -0.11171 0.01936 20 3PZ 0.00020 0.01928 -0.03080 0.00028 0.00059 21 3 H 1S -0.00343 -0.40238 0.22876 0.64570 -0.30284 22 2S -0.20539 1.38070 -0.77956 -0.58373 -0.77957 23 3PX 0.00818 -0.06578 0.03691 -0.01201 0.08715 24 3PY 0.02654 -0.04971 0.06425 0.05586 -0.00878 25 3PZ 0.04573 -0.12088 0.04747 0.09656 -0.01556 26 4 H 1S -0.00319 0.00499 -0.45975 0.64779 -0.30265 27 2S -0.20536 -0.01699 1.58270 -0.59138 -0.77987 28 3PX 0.00885 0.00047 -0.07740 -0.01020 0.08695 29 3PY 0.02636 0.03229 -0.07371 0.05591 -0.00873 30 3PZ -0.04571 0.01672 0.12756 -0.09755 0.01690 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41883 1.83051 2.09367 2.24200 1 1 N 1S -0.00001 0.00000 -0.06526 0.00000 -0.00001 2 2S -0.00005 -0.00004 -0.65048 0.00000 -0.00004 3 2PX 0.00003 0.00019 -0.01954 0.00000 0.00092 4 2PY 0.01255 -0.01465 -0.00011 -0.00007 -0.15679 5 2PZ -0.01463 -0.01255 -0.00020 0.00000 0.02666 6 3S 0.00016 0.00010 1.92901 0.00000 0.00024 7 3PX 0.00016 0.00160 0.68195 0.00000 -0.00391 8 3PY 0.10119 -0.11803 0.00485 0.00034 0.68192 9 3PZ -0.11807 -0.10117 0.00511 0.00003 -0.11628 10 4XX -0.00082 -0.00916 -0.87780 0.00000 -0.00232 11 4YY -0.23878 0.27488 0.25682 -0.00025 -0.38119 12 4ZZ 0.23956 -0.26574 0.25678 0.00025 0.38347 13 4XY -0.33276 0.39299 -0.00937 0.00022 0.22702 14 4XZ 0.39341 0.34124 -0.00965 0.00004 -0.04069 15 4YZ -0.31155 -0.26551 -0.00008 0.00005 -0.07101 16 2 H 1S 0.04847 -0.05636 -0.47172 0.00034 0.51603 17 2S 0.01805 -0.02100 -0.27996 -0.00001 0.00494 18 3PX 0.17405 -0.20527 -0.22795 -0.00450 -0.34659 19 3PY 0.06874 -0.07885 -0.00812 0.00110 -0.46753 20 3PZ 0.20958 0.17805 -0.00161 0.58768 0.05549 21 3 H 1S 0.02451 0.07016 -0.47171 -0.00021 -0.18304 22 2S 0.00913 0.02612 -0.27997 0.00002 -0.00166 23 3PX 0.09008 0.25549 -0.22803 -0.00136 0.12614 24 3PY -0.24093 0.03168 0.00160 0.50819 -0.36218 25 3PZ 0.10160 -0.12750 0.00394 -0.29502 0.02093 26 4 H 1S -0.07307 -0.01385 -0.47166 -0.00012 -0.33314 27 2S -0.02725 -0.00517 -0.28008 -0.00001 -0.00342 28 3PX -0.26427 -0.05281 -0.22801 0.00587 0.22745 29 3PY 0.00397 0.24342 0.00166 -0.50967 -0.37870 30 3PZ -0.11491 0.11765 -0.00736 -0.29268 0.12942 21 22 23 24 25 V V V V V Eigenvalues -- 2.24203 2.34626 2.34641 2.79231 2.95052 1 1 N 1S 0.00002 0.00000 0.00002 0.00258 -0.00001 2 2S 0.00001 0.00000 0.00004 -0.15520 0.00009 3 2PX 0.00135 -0.00177 0.00029 0.09985 -0.00006 4 2PY -0.02673 0.14321 0.10162 0.00072 -0.00411 5 2PZ -0.15676 0.10156 -0.14329 0.00070 0.03620 6 3S -0.00019 0.00003 -0.00028 0.40932 0.00035 7 3PX -0.00596 -0.00061 0.00003 0.50859 0.00271 8 3PY 0.11592 0.05074 0.03578 0.00354 0.04128 9 3PZ 0.68196 0.03595 -0.05040 0.00394 -0.37078 10 4XX -0.00327 0.01031 -0.00188 0.76643 0.00685 11 4YY -0.06239 0.27673 0.19920 -0.29373 0.07775 12 4ZZ 0.06571 -0.28705 -0.19724 -0.29353 -0.08442 13 4XY 0.03534 -0.48128 -0.34513 0.00866 0.05652 14 4XZ 0.21953 -0.33679 0.48027 0.00934 -0.56757 15 4YZ 0.44518 -0.24074 0.32758 -0.00023 0.74985 16 2 H 1S 0.08678 -0.27811 -0.19822 -0.07334 0.00087 17 2S 0.00070 0.22251 0.15858 -0.12524 0.01737 18 3PX -0.05543 -0.47814 -0.34333 -0.56044 0.03761 19 3PY -0.07933 0.02748 0.02061 -0.31175 0.01309 20 3PZ -0.34116 -0.18104 0.24651 -0.00380 0.78792 21 3 H 1S -0.49023 0.31066 -0.14185 -0.07335 0.00667 22 2S -0.00468 -0.24856 0.11348 -0.12522 0.12486 23 3PX 0.33613 0.53522 -0.24334 -0.56580 0.31281 24 3PY -0.11492 -0.08841 -0.25045 0.15067 -0.44602 25 3PZ -0.44040 0.09794 0.12387 0.26184 0.16897 26 4 H 1S 0.40359 -0.03258 0.34029 -0.07330 -0.00773 27 2S 0.00408 0.02604 -0.27193 -0.12520 -0.14264 28 3PX -0.27019 -0.05308 0.58595 -0.56158 -0.35780 29 3PY -0.01139 -0.26638 -0.00194 0.14926 0.31799 30 3PZ -0.42691 -0.14898 -0.04360 -0.27106 0.07450 26 27 28 29 30 V V V V V Eigenvalues -- 2.95055 3.19828 3.42875 3.42882 3.90456 1 1 N 1S 0.00000 -0.20401 -0.00001 0.00011 -0.43092 2 2S -0.00001 0.72513 0.00006 -0.00067 0.89736 3 2PX 0.00032 0.41165 -0.00788 -0.00372 -0.38984 4 2PY -0.03613 0.00281 0.77557 -0.32272 -0.00286 5 2PZ -0.00395 0.00331 0.32247 0.77582 -0.00276 6 3S 0.00010 2.02290 0.00013 -0.00104 2.56951 7 3PX -0.00288 0.40225 -0.00921 -0.00419 0.18339 8 3PY 0.37083 0.00260 0.90524 -0.37660 0.00130 9 3PZ 0.04135 0.00356 0.37639 0.90536 0.00139 10 4XX -0.00768 -0.69951 -0.01452 -0.00583 -1.34711 11 4YY 0.65940 -0.11219 -0.74737 0.31663 -1.76446 12 4ZZ -0.65169 -0.11246 0.76186 -0.31014 -1.76459 13 4XY 0.55814 -0.00509 0.82468 -0.35084 0.00341 14 4XZ 0.06891 -0.00446 0.33228 0.81789 0.00361 15 4YZ -0.08429 0.00007 0.37914 0.87790 0.00027 16 2 H 1S 0.00830 -0.41685 0.96022 -0.40166 0.42407 17 2S 0.15445 -0.45553 0.59705 -0.24968 -0.38170 18 3PX 0.38423 0.29260 -0.43515 0.18257 -0.25579 19 3PY 0.10271 -0.66388 1.01973 -0.42667 0.43433 20 3PZ -0.08685 0.00343 -0.03810 -0.07542 -0.00282 21 3 H 1S -0.00500 -0.41687 -0.82814 -0.63053 0.42404 22 2S -0.09251 -0.45557 -0.51492 -0.39197 -0.38170 23 3PX -0.22905 0.28116 0.36056 0.27416 -0.24830 24 3PY -0.52276 0.33640 0.40112 0.39703 -0.22069 25 3PZ 0.37012 0.57806 0.79142 0.54929 -0.37907 26 4 H 1S -0.00335 -0.41623 -0.13222 1.03304 0.42441 27 2S -0.06202 -0.45508 -0.08221 0.64229 -0.38179 28 3PX -0.14715 0.28961 0.06013 -0.46351 -0.25406 29 3PY -0.61142 0.33338 -0.00184 -0.56066 -0.21913 30 3PZ -0.39818 -0.57473 -0.16326 0.94531 0.37645 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 0.63524 4 2PY 0.00031 -0.00063 0.00127 0.45843 5 2PZ 0.00033 -0.00067 0.00130 0.00001 0.45844 6 3S -0.21146 0.45692 -0.30084 -0.00215 -0.00223 7 3PX 0.04940 -0.10650 0.51112 0.00207 0.00214 8 3PY 0.00035 -0.00076 0.00207 0.22067 0.00003 9 3PZ 0.00037 -0.00079 0.00214 0.00003 0.22067 10 4XX -0.00603 -0.02162 0.03926 -0.00007 -0.00007 11 4YY -0.01305 -0.00618 -0.00468 -0.01096 0.00004 12 4ZZ -0.01305 -0.00618 -0.00484 0.01124 0.00026 13 4XY 0.00006 -0.00013 0.00016 0.02864 -0.00010 14 4XZ 0.00006 -0.00013 0.00017 -0.00010 0.02845 15 4YZ 0.00000 0.00000 -0.00010 0.00030 0.01323 16 2 H 1S -0.04859 0.10081 0.10646 -0.26966 0.00139 17 2S 0.00179 -0.00589 0.08318 -0.20030 0.00105 18 3PX 0.00467 -0.00949 0.01606 0.00674 0.00001 19 3PY -0.00714 0.01378 0.00879 -0.00667 0.00011 20 3PZ 0.00005 -0.00010 0.00001 0.00009 0.01255 21 3 H 1S -0.04859 0.10081 0.10183 0.13645 0.23466 22 2S 0.00179 -0.00589 0.07974 0.10141 0.17436 23 3PX 0.00454 -0.00925 0.01632 -0.00318 -0.00550 24 3PY 0.00363 -0.00702 -0.00420 0.00762 -0.00846 25 3PZ 0.00624 -0.01205 -0.00727 -0.00847 -0.00201 26 4 H 1S -0.04861 0.10084 0.10533 0.13545 -0.23371 27 2S 0.00178 -0.00589 0.08232 0.10063 -0.17356 28 3PX 0.00464 -0.00943 0.01612 -0.00328 0.00578 29 3PY 0.00361 -0.00697 -0.00430 0.00770 0.00836 30 3PZ -0.00619 0.01194 0.00755 0.00838 -0.00189 6 7 8 9 10 6 3S 0.58861 7 3PX -0.27929 0.41436 8 3PY -0.00200 0.00220 0.10623 9 3PZ -0.00206 0.00228 0.00003 0.10622 10 4XX -0.03540 0.03301 0.00007 0.00007 0.00319 11 4YY -0.00459 -0.00320 -0.00528 0.00001 0.00010 12 4ZZ -0.00460 -0.00328 0.00541 0.00012 0.00008 13 4XY -0.00025 0.00020 0.01379 -0.00005 0.00000 14 4XZ -0.00026 0.00021 -0.00005 0.01370 0.00000 15 4YZ 0.00000 -0.00005 0.00014 0.00637 -0.00001 16 2 H 1S 0.07486 0.07467 -0.12963 0.00083 0.00201 17 2S -0.03264 0.06596 -0.09623 0.00069 0.00499 18 3PX -0.01541 0.01359 0.00329 0.00005 0.00128 19 3PY 0.01204 0.00571 -0.00320 0.00006 -0.00006 20 3PZ -0.00014 0.00004 0.00005 0.00604 0.00000 21 3 H 1S 0.07485 0.07244 0.06585 0.11312 0.00151 22 2S -0.03265 0.06430 0.04900 0.08412 0.00462 23 3PX -0.01520 0.01373 -0.00149 -0.00260 0.00129 24 3PY -0.00620 -0.00270 0.00366 -0.00408 0.00005 25 3PZ -0.01062 -0.00469 -0.00408 -0.00098 0.00008 26 4 H 1S 0.07487 0.07412 0.06535 -0.11231 0.00188 27 2S -0.03265 0.06554 0.04862 -0.08334 0.00490 28 3PX -0.01536 0.01362 -0.00154 0.00283 0.00128 29 3PY -0.00616 -0.00274 0.00370 0.00402 0.00003 30 3PZ 0.01042 0.00492 0.00404 -0.00090 -0.00006 11 12 13 14 15 11 4YY 0.00052 12 4ZZ 0.00000 0.00054 13 4XY -0.00068 0.00070 0.00179 14 4XZ 0.00001 0.00001 -0.00001 0.00177 15 4YZ 0.00000 0.00002 0.00002 0.00082 0.00038 16 2 H 1S 0.00377 -0.00932 -0.01686 0.00014 -0.00016 17 2S 0.00409 -0.00564 -0.01250 0.00012 -0.00012 18 3PX -0.00016 0.00016 0.00042 0.00000 0.00000 19 3PY -0.00015 -0.00047 -0.00042 0.00001 0.00000 20 3PZ 0.00000 0.00001 0.00000 0.00078 0.00036 21 3 H 1S -0.00587 0.00082 0.00846 0.01453 0.00684 22 2S -0.00307 0.00190 0.00631 0.01081 0.00508 23 3PX 0.00007 -0.00009 -0.00019 -0.00034 -0.00016 24 3PY -0.00003 0.00034 0.00048 -0.00053 -0.00024 25 3PZ 0.00047 0.00006 -0.00053 -0.00012 -0.00006 26 4 H 1S -0.00592 0.00049 0.00850 -0.01454 -0.00668 27 2S -0.00311 0.00165 0.00633 -0.01078 -0.00496 28 3PX 0.00008 -0.00008 -0.00020 0.00036 0.00016 29 3PY -0.00003 0.00035 0.00048 0.00052 0.00025 30 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00005 16 17 18 19 20 16 2 H 1S 0.21139 17 2S 0.13365 0.09864 18 3PX -0.00343 -0.00094 0.00064 19 3PY 0.00992 0.00430 -0.00016 0.00081 20 3PZ -0.00005 -0.00002 0.00000 0.00000 0.00034 21 3 H 1S -0.02787 -0.04410 0.00239 0.00398 0.00642 22 2S -0.04410 -0.03342 0.00338 -0.00012 0.00479 23 3PX 0.00252 0.00343 0.00050 0.00000 -0.00015 24 3PY -0.00751 -0.00402 0.00015 -0.00047 -0.00023 25 3PZ -0.00018 0.00255 -0.00006 -0.00049 -0.00005 26 4 H 1S -0.02788 -0.04410 0.00248 0.00395 -0.00640 27 2S -0.04410 -0.03340 0.00345 -0.00014 -0.00473 28 3PX 0.00252 0.00347 0.00049 -0.00001 0.00016 29 3PY -0.00751 -0.00403 0.00015 -0.00047 0.00023 30 3PZ 0.00025 -0.00248 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21139 22 2S 0.13365 0.09864 23 3PX -0.00326 -0.00086 0.00063 24 3PY -0.00502 -0.00217 0.00008 0.00046 25 3PZ -0.00863 -0.00373 0.00013 0.00020 0.00069 26 4 H 1S -0.02787 -0.04410 0.00249 0.00358 -0.00661 27 2S -0.04410 -0.03341 0.00340 0.00422 -0.00223 28 3PX 0.00239 0.00337 0.00050 -0.00013 0.00010 29 3PY 0.00361 0.00423 -0.00013 0.00015 0.00013 30 3PZ 0.00663 0.00226 -0.00008 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09860 28 3PX -0.00339 -0.00092 0.00064 29 3PY -0.00498 -0.00215 0.00008 0.00046 30 3PZ 0.00860 0.00372 -0.00013 -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 0.63524 4 2PY 0.00000 0.00000 0.00000 0.45843 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45844 6 3S -0.03634 0.35435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26542 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 0.11459 10 4XX -0.00030 -0.01375 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 0.02602 0.01370 0.08025 0.00000 17 2S 0.00014 -0.00249 0.00643 0.03582 0.00000 18 3PX -0.00010 0.00121 0.00102 0.00130 0.00000 19 3PY -0.00034 0.00405 0.00170 0.00200 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02602 0.01258 0.02056 0.06081 22 2S 0.00014 -0.00249 0.00592 0.00918 0.02715 23 3PX -0.00009 0.00113 0.00115 0.00030 0.00089 24 3PY -0.00009 0.00104 0.00039 0.00025 0.00167 25 3PZ -0.00026 0.00308 0.00117 0.00167 0.00038 26 4 H 1S -0.00165 0.02604 0.01342 0.02027 0.06028 27 2S 0.00014 -0.00249 0.00630 0.00905 0.02690 28 3PX -0.00009 0.00119 0.00105 0.00032 0.00096 29 3PY -0.00009 0.00103 0.00041 0.00026 0.00163 30 3PZ -0.00026 0.00304 0.00125 0.00163 0.00036 6 7 8 9 10 6 3S 0.58861 7 3PX 0.00000 0.41436 8 3PY 0.00000 0.00000 0.10623 9 3PZ 0.00000 0.00000 0.00000 0.10622 10 4XX -0.02372 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 0.03035 0.01640 0.06584 0.00000 0.00040 17 2S -0.02293 0.01408 0.04750 0.00000 0.00194 18 3PX 0.00130 0.00259 0.00038 0.00000 0.00007 19 3PY 0.00236 0.00066 0.00008 0.00000 -0.00001 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03035 0.01528 0.01694 0.05003 0.00030 22 2S -0.02293 0.01318 0.01225 0.03615 0.00180 23 3PX 0.00124 0.00268 0.00008 0.00025 0.00008 24 3PY 0.00062 0.00015 0.00063 0.00048 -0.00001 25 3PZ 0.00181 0.00045 0.00048 -0.00004 -0.00002 26 4 H 1S 0.03036 0.01612 0.01669 0.04943 0.00038 27 2S -0.02294 0.01385 0.01206 0.03565 0.00191 28 3PX 0.00129 0.00261 0.00009 0.00028 0.00008 29 3PY 0.00061 0.00016 0.00064 0.00047 0.00000 30 3PZ 0.00177 0.00049 0.00047 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00052 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00179 14 4XZ 0.00000 0.00000 0.00000 0.00177 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 16 2 H 1S 0.00171 -0.00133 0.00392 0.00000 0.00000 17 2S 0.00181 -0.00213 0.00060 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 -0.00012 21 3 H 1S -0.00131 0.00031 0.00096 0.00282 0.00162 22 2S -0.00121 0.00081 0.00015 0.00043 0.00025 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 -0.00131 0.00019 0.00098 0.00290 0.00156 27 2S -0.00122 0.00070 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 0.21139 17 2S 0.08798 0.09864 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 -0.00001 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 -0.00001 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 0.00001 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21139 22 2S 0.08798 0.09864 23 3PX 0.00000 0.00000 0.00063 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 0.21141 27 2S 0.08796 0.09860 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 0.96718 4 2PY 0.75589 5 2PZ 0.75591 6 3S 0.90998 7 3PX 0.77848 8 3PY 0.39495 9 3PZ 0.39493 10 4XX -0.02763 11 4YY -0.00888 12 4ZZ -0.00879 13 4XY 0.00877 14 4XZ 0.00859 15 4YZ 0.00398 16 2 H 1S 0.51673 17 2S 0.21977 18 3PX 0.00840 19 3PY 0.01161 20 3PZ 0.00448 21 3 H 1S 0.51673 22 2S 0.21977 23 3PX 0.00832 24 3PY 0.00630 25 3PZ 0.00987 26 4 H 1S 0.51677 27 2S 0.21970 28 3PX 0.00838 29 3PY 0.00628 30 3PZ 0.00984 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703203 0.337940 0.337939 0.337958 2 H 0.337940 0.487776 -0.032366 -0.032356 3 H 0.337939 -0.032366 0.487787 -0.032361 4 H 0.337958 -0.032356 -0.032361 0.487727 Mulliken atomic charges: 1 1 N -0.717040 2 H 0.239006 3 H 0.239002 4 H 0.239032 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): = 46.8414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8461 Y= 0.0132 Z= 0.0138 Tot= 1.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3587 YY= -6.1563 ZZ= -6.1580 XY= 0.1660 XZ= 0.0403 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4677 YY= 1.7347 ZZ= 1.7330 XY= 0.1660 XZ= 0.0403 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1186 YYY= -2.6891 ZZZ= -0.6776 XYY= 5.2665 XXY= -1.1594 XXZ= -0.3916 XZZ= 5.2415 YZZ= 0.1292 YYZ= -0.2190 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6841 YYYY= -10.4483 ZZZZ= -9.7670 XXXY= 2.3949 XXXZ= 0.8331 YYYX= 1.8782 YYYZ= -0.0996 ZZZX= 0.5755 ZZZY= 0.0228 XXYY= -7.7476 XXZZ= -7.6359 YYZZ= -3.1476 XXYZ= -0.0365 YYXZ= 0.1892 ZZXY= 0.3073 N-N= 1.189329460743D+01 E-N=-1.556658696340D+02 KE= 5.604533817983D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305705 21.960797 2 O -0.844607 1.812537 3 O -0.450300 1.310036 4 O -0.450250 1.309983 5 O -0.253160 1.629316 6 V 0.079829 1.024255 7 V 0.169183 1.055213 8 V 0.169210 1.055122 9 V 0.678521 1.653253 10 V 0.678557 1.653250 11 V 0.714370 2.708036 12 V 0.875480 2.900542 13 V 0.875522 2.900618 14 V 0.885391 2.591733 15 V 1.133661 2.047967 16 V 1.418781 2.413158 17 V 1.418830 2.413206 18 V 1.830511 2.869791 19 V 2.093665 2.922478 20 V 2.241999 3.248026 21 V 2.242033 3.248032 22 V 2.346264 3.392402 23 V 2.346410 3.392778 24 V 2.792306 3.726429 25 V 2.950516 3.924349 26 V 2.950546 3.924368 27 V 3.198280 5.750857 28 V 3.428750 5.350976 29 V 3.428817 5.351486 30 V 3.904565 8.821332 Total kinetic energy from orbitals= 5.604533817983D+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 analysis 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 -14.16814 2 N 1 S Val( 2S) 1.53309 -0.57741 3 N 1 S Ryd( 3S) 0.00043 1.20818 4 N 1 S Ryd( 4S) 0.00000 3.73009 5 N 1 px Val( 2p) 1.83293 -0.21387 6 N 1 px Ryd( 3p) 0.00520 0.73498 7 N 1 py Val( 2p) 1.37254 -0.16302 8 N 1 py Ryd( 3p) 0.00158 0.77571 9 N 1 pz Val( 2p) 1.37254 -0.16301 10 N 1 pz Ryd( 3p) 0.00158 0.77570 11 N 1 dxy Ryd( 3d) 0.00163 2.29850 12 N 1 dxz Ryd( 3d) 0.00162 2.28970 13 N 1 dyz Ryd( 3d) 0.00016 2.41561 14 N 1 dx2y2 Ryd( 3d) 0.00148 2.15812 15 N 1 dz2 Ryd( 3d) 0.00060 2.32827 16 H 2 S Val( 1S) 0.62248 0.13583 17 H 2 S Ryd( 2S) 0.00093 0.57870 18 H 2 px Ryd( 2p) 0.00066 2.40924 19 H 2 py Ryd( 2p) 0.00053 2.92923 20 H 2 pz Ryd( 2p) 0.00034 2.31972 21 H 3 S Val( 1S) 0.62248 0.13583 22 H 3 S Ryd( 2S) 0.00093 0.57870 23 H 3 px Ryd( 2p) 0.00065 2.40005 24 H 3 py Ryd( 2p) 0.00039 2.47610 25 H 3 pz Ryd( 2p) 0.00048 2.78205 26 H 4 S Val( 1S) 0.62247 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57861 28 H 4 px Ryd( 2p) 0.00066 2.40704 29 H 4 py Ryd( 2p) 0.00039 2.47393 30 H 4 pz Ryd( 2p) 0.00048 2.77758 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12520 1.99982 6.11110 0.01428 8.12520 H 2 0.37507 0.00000 0.62248 0.00246 0.62493 H 3 0.37506 0.00000 0.62248 0.00246 0.62494 H 4 0.37507 0.00000 0.62247 0.00246 0.62493 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02165 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 99.7316% of 8) Natural Minimal Basis 9.97835 ( 99.7835% of 10) Natural Rydberg Basis 0.02165 ( 0.2165% 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 -0.2968 0.0050 0.8134 0.0277 -0.0040 0.0000 0.0281 -0.0001 0.0002 0.0028 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0074 -0.0289 0.0001 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 0.2828 -0.0054 0.4113 0.0138 0.7075 0.0239 0.0141 0.0242 0.0078 0.0029 0.0034 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0069 -0.0146 -0.0251 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.2933 -0.0051 0.4083 0.0137 -0.7049 -0.0240 0.0141 -0.0243 -0.0076 0.0033 0.0028 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0073 -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 -0.8617 0.0505 -0.0062 0.0004 -0.0064 0.0004 -0.0004 -0.0004 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 4.38( 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 0.0019 0.0037 17. (0.00045) RY*( 2) H 2 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.8423 -0.1560 -0.0070 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 -0.0083 0.0021 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 0.5218 0.0047 0.0054 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5158 -0.8450 0.0698 0.1231 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0020 -0.8649 0.5020 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 0.0045 0.0023 25. (0.00045) RY*( 2) H 4 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.8430 0.0683 -0.1365 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.0102 0.8671 0.4980 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.04%)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 89.7 293.4 89.7 289.1 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 36.9 50.6 34.8 56.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 142.7 49.6 145.0 55.7 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 90.4 180.4 -- -- -- -- 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 -0.60410 2. BD ( 1) N 1 - H 3 1.99909 -0.60409 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16774 5. LP ( 1) N 1 1.99721 -0.31756 16(v),24(v),20(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20782 7. RY*( 2) N 1 0.00000 3.73009 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77344 10. RY*( 5) N 1 0.00000 0.77344 11. RY*( 6) N 1 0.00000 2.29456 12. RY*( 7) N 1 0.00000 2.28586 13. RY*( 8) N 1 0.00000 2.41376 14. RY*( 9) N 1 0.00000 2.15883 15. RY*( 10) N 1 0.00000 2.32721 16. RY*( 1) H 2 0.00112 1.11352 17. RY*( 2) H 2 0.00045 1.84817 18. RY*( 3) H 2 0.00034 2.31970 19. RY*( 4) H 2 0.00000 2.94687 20. RY*( 1) H 3 0.00112 1.11337 21. RY*( 2) H 3 0.00045 1.84831 22. RY*( 3) H 3 0.00034 2.31971 23. RY*( 4) H 3 0.00000 2.94689 24. RY*( 1) H 4 0.00112 1.11349 25. RY*( 2) H 4 0.00045 1.84820 26. RY*( 3) H 4 0.00034 2.31977 27. RY*( 4) H 4 0.00000 2.94709 28. BD*( 1) N 1 - H 2 0.00000 0.48594 29. BD*( 1) N 1 - H 3 0.00000 0.48594 30. BD*( 1) N 1 - H 4 0.00000 0.48615 ------------------------------- 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-LAP75|SP|RB3LYP|6-31G(d,p)|H3N1|AB1810|21-Nov-2012|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||NH3 MO analy sis||0,1|N,0,-0.833147,0.104074,0.036516|H,0,-0.429077,-0.830404,0.041 642|H,0,-0.445108,0.577263,0.850188|H,0,-0.43309,0.573791,-0.773211||V ersion=EM64W-G09RevC.01|HF=-56.5577686|RMSD=4.008e-010|Dipole=0.726313 6,0.0051745,0.0054251|Quadrupole=-2.578123,1.2896989,1.2884242,0.12340 27,0.0299913,0.001151|PG=C01 [X(H3N1)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 21:02:32 2012.