Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\6. nh3 - Co py\MSM11 - NH3 MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.92474 0.24803 -0.21993 H -2.52729 0.71666 -1.03153 H -2.52729 0.71666 0.59167 H -2.52736 -0.68919 -0.21993 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.924738 0.248031 -0.219930 2 1 0 -2.527289 0.716655 -1.031530 3 1 0 -2.527289 0.716655 0.591669 4 1 0 -2.527355 -0.689190 -0.219930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017973 0.000000 3 H 1.017972 1.623199 0.000000 4 H 1.017987 1.623298 1.623297 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): 293.7485117 293.7119308 190.3064080 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944607403 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687216 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41881 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34639 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95071 3.19852 3.42893 3.42897 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00001 0.00000 0.07653 2 2S 0.03460 0.41531 -0.00001 0.00000 -0.16190 3 2PX 0.00146 0.10802 0.00003 0.00000 0.55313 4 2PY 0.00000 0.00001 0.47877 -0.00196 -0.00003 5 2PZ 0.00000 0.00000 0.00196 0.47878 0.00000 6 3S 0.00385 0.41233 -0.00003 0.00000 -0.35250 7 3PX -0.00028 0.04823 0.00001 0.00000 0.45262 8 3PY 0.00000 0.00000 0.23042 -0.00094 -0.00003 9 3PZ 0.00000 0.00000 0.00094 0.23043 0.00000 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.01178 0.00005 -0.00275 12 4ZZ -0.00795 -0.00785 0.01178 -0.00005 -0.00275 13 4XY 0.00000 0.00000 0.02982 -0.00012 0.00000 14 4XZ 0.00000 0.00000 0.00012 0.02982 0.00000 15 4YZ 0.00000 0.00000 0.00006 0.01360 0.00000 16 2 H 1S 0.00011 0.14703 0.14021 -0.24515 0.06579 17 2S -0.00042 0.02021 0.10414 -0.18210 0.06993 18 3PX 0.00007 -0.00522 -0.00341 0.00597 0.01563 19 3PY 0.00012 -0.00917 0.00809 0.00871 -0.00211 20 3PZ -0.00021 0.01588 0.00873 -0.00207 0.00365 21 3 H 1S 0.00011 0.14703 0.14221 0.24400 0.06579 22 2S -0.00042 0.02021 0.10563 0.18124 0.06993 23 3PX 0.00007 -0.00522 -0.00346 -0.00594 0.01563 24 3PY 0.00012 -0.00917 0.00802 -0.00877 -0.00211 25 3PZ 0.00021 -0.01588 -0.00875 -0.00200 -0.00365 26 4 H 1S 0.00011 0.14703 -0.28241 0.00116 0.06580 27 2S -0.00042 0.02021 -0.20977 0.00086 0.06994 28 3PX 0.00007 -0.00522 0.00687 -0.00003 0.01563 29 3PY -0.00024 0.01834 -0.00708 0.00003 0.00422 30 3PZ 0.00000 0.00000 0.00005 0.01311 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00001 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.19606 0.00002 0.00000 0.00000 -0.00004 4 2PY -0.00002 0.41174 -0.05922 -0.00022 -0.34636 5 2PZ 0.00000 -0.05922 -0.41173 -0.34637 0.00022 6 3S 1.81055 0.00008 -0.00001 0.00000 0.00002 7 3PX 0.47374 0.00006 -0.00001 0.00000 0.00007 8 3PY -0.00002 0.99212 -0.14270 0.00071 1.08779 9 3PZ 0.00000 -0.14270 -0.99208 1.08766 -0.00070 10 4XX -0.03140 0.00000 0.00000 0.00000 -0.00001 11 4YY -0.04056 0.00616 -0.00089 0.00008 0.11803 12 4ZZ -0.04056 -0.00616 0.00089 -0.00008 -0.11799 13 4XY 0.00000 0.01434 -0.00206 -0.00006 -0.08630 14 4XZ 0.00000 -0.00206 -0.01434 -0.08630 0.00006 15 4YZ 0.00000 0.00102 0.00712 -0.13626 0.00009 16 2 H 1S -0.05315 -0.06374 -0.08107 0.66773 -0.38604 17 2S -0.91768 -1.00889 -1.28270 -0.13039 0.07526 18 3PX -0.00265 -0.00333 -0.00423 0.01382 -0.00799 19 3PY -0.00408 0.00544 -0.00437 0.01985 0.04267 20 3PZ 0.00706 0.00324 -0.00240 0.01978 0.01981 21 3 H 1S -0.05315 -0.03831 0.09575 -0.66823 -0.38517 22 2S -0.91768 -0.60647 1.51506 0.13048 0.07509 23 3PX -0.00265 -0.00200 0.00500 -0.01383 -0.00798 24 3PY -0.00408 0.00645 0.00265 -0.01980 0.04269 25 3PZ -0.00706 -0.00378 -0.00139 0.01975 -0.01984 26 4 H 1S -0.05316 0.10208 -0.01468 0.00050 0.77139 27 2S -0.91773 1.61524 -0.23233 -0.00010 -0.15053 28 3PX -0.00265 0.00533 -0.00077 0.00001 0.01597 29 3PY 0.00815 -0.00014 0.00002 0.00001 0.00832 30 3PZ 0.00000 -0.00115 -0.00797 0.05412 -0.00004 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 1 1 N 1S -0.01152 -0.00004 0.00000 0.06787 -0.07921 2 2S 0.12800 0.00042 0.00004 -0.67775 -1.49883 3 2PX -0.96691 0.00001 0.00000 -0.07971 -0.15967 4 2PY 0.00006 -0.88627 -0.04592 -0.00054 0.00000 5 2PZ 0.00000 0.04592 -0.88627 -0.00002 0.00000 6 3S 0.16742 -0.00063 -0.00006 1.06762 3.94926 7 3PX 1.13533 0.00012 0.00001 -0.05476 0.74728 8 3PY -0.00008 1.54719 0.08017 0.00086 0.00010 9 3PZ 0.00000 -0.08017 1.54715 0.00004 0.00000 10 4XX 0.04337 0.00015 0.00001 -0.21488 -0.04254 11 4YY 0.08155 -0.14589 -0.00756 0.05891 -0.37784 12 4ZZ 0.08155 0.14581 0.00755 0.05908 -0.37781 13 4XY 0.00001 0.12852 0.00666 0.00013 -0.00006 14 4XZ 0.00000 -0.00666 0.12852 0.00000 0.00000 15 4YZ 0.00000 -0.00873 0.16842 0.00000 0.00000 16 2 H 1S -0.00344 0.25091 -0.38755 0.64647 -0.30287 17 2S -0.20536 -0.86201 1.32971 -0.58667 -0.77976 18 3PX 0.00869 0.04189 -0.06458 -0.01074 0.08699 19 3PY 0.02640 0.01380 -0.07919 0.05598 -0.00940 20 3PZ -0.04573 -0.08490 0.09758 -0.09700 0.01626 21 3 H 1S -0.00344 0.20952 0.41138 0.64649 -0.30287 22 2S -0.20536 -0.71997 -1.41165 -0.58674 -0.77977 23 3PX 0.00869 0.03499 0.06856 -0.01074 0.08699 24 3PY 0.02640 0.00554 0.08019 0.05599 -0.00940 25 3PZ 0.04573 0.07436 0.10583 0.09701 -0.01626 26 4 H 1S -0.00347 -0.46168 -0.02394 0.64594 -0.30280 27 2S -0.20535 1.58306 0.08204 -0.58525 -0.77972 28 3PX 0.00869 -0.07685 -0.00398 -0.01083 0.08702 29 3PY -0.05280 0.14780 0.00766 -0.11186 0.01878 30 3PZ 0.00000 0.00188 -0.03630 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41881 1.83052 2.09376 2.24216 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 -0.00001 2 2S -0.00005 0.00000 -0.65056 0.00000 -0.00005 3 2PX -0.00002 0.00000 -0.01946 0.00000 -0.00001 4 2PY -0.01933 0.00001 0.00000 0.00000 -0.15886 5 2PZ -0.00001 -0.01932 0.00000 0.00007 0.00060 6 3S 0.00014 0.00000 1.92968 0.00000 0.00016 7 3PX 0.00001 0.00000 0.68219 0.00000 0.00008 8 3PY -0.15546 0.00007 0.00000 0.00000 0.69188 9 3PZ -0.00007 -0.15546 0.00000 -0.00027 -0.00261 10 4XX 0.00010 0.00000 -0.87790 0.00000 -0.00003 11 4YY 0.35764 -0.00016 0.25687 0.00000 -0.38890 12 4ZZ -0.35777 0.00016 0.25679 0.00000 0.38892 13 4XY 0.51787 -0.00023 0.00008 0.00000 0.22625 14 4XZ 0.00023 0.51788 0.00000 -0.00013 -0.00085 15 4YZ -0.00018 -0.41307 0.00000 -0.00019 -0.00169 16 2 H 1S 0.03712 -0.06440 -0.47182 -0.00020 -0.26333 17 2S 0.01381 -0.02399 -0.28016 -0.00001 -0.00270 18 3PX 0.13484 -0.23373 -0.22797 0.00008 0.17850 19 3PY 0.18066 0.16346 0.00331 -0.50898 -0.37738 20 3PZ 0.16358 -0.00832 -0.00563 -0.29373 0.05621 21 3 H 1S 0.03718 0.06436 -0.47182 0.00020 -0.25991 22 2S 0.01383 0.02398 -0.28016 0.00001 -0.00267 23 3PX 0.13504 0.23361 -0.22797 -0.00008 0.17619 24 3PY 0.18051 -0.16363 0.00331 0.50898 -0.37697 25 3PZ -0.16358 -0.00818 0.00563 -0.29373 -0.05289 26 4 H 1S -0.07436 0.00003 -0.47184 0.00000 0.52314 27 2S -0.02771 0.00001 -0.28012 0.00000 0.00527 28 3PX -0.26979 0.00012 -0.22801 0.00000 -0.35476 29 3PY -0.10265 0.00005 -0.00651 0.00000 -0.47167 30 3PZ 0.00012 0.27502 0.00000 0.58780 0.00130 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34639 2.34643 2.79253 2.95067 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15527 0.00000 3 2PX 0.00000 0.00000 -0.00001 0.09996 0.00000 4 2PY -0.00060 0.00109 -0.17572 -0.00004 0.00017 5 2PZ -0.15884 -0.17570 -0.00109 0.00000 0.03637 6 3S 0.00000 0.00000 0.00002 0.40943 0.00000 7 3PX 0.00000 0.00000 -0.00002 0.50870 0.00000 8 3PY 0.00261 0.00038 -0.06157 -0.00001 -0.00177 9 3PZ 0.69177 -0.06156 -0.00038 0.00000 -0.37312 10 4XX 0.00000 0.00000 -0.00002 0.76673 0.00000 11 4YY -0.00147 0.00217 -0.34861 -0.29368 -0.00311 12 4ZZ 0.00147 -0.00217 0.34862 -0.29381 0.00311 13 4XY 0.00085 -0.00366 0.58962 0.00005 -0.00268 14 4XZ 0.22627 0.58965 0.00366 0.00000 -0.56646 15 4YZ 0.44907 0.40250 0.00250 0.00000 0.75879 16 2 H 1S 0.45207 0.29723 -0.16914 -0.07340 -0.00721 17 2S 0.00451 -0.23743 0.13511 -0.12522 -0.13425 18 3PX -0.30652 0.51117 -0.29086 -0.56272 -0.33414 19 3PY 0.05297 0.14774 0.22052 0.15388 0.38966 20 3PZ -0.44011 0.04642 0.14948 -0.26655 0.12441 21 3 H 1S -0.45404 -0.29511 -0.17283 -0.07340 0.00725 22 2S -0.00453 0.23573 0.13805 -0.12522 0.13499 23 3PX 0.30786 -0.50751 -0.29719 -0.56272 0.33597 24 3PY -0.05582 -0.15047 0.21867 0.15388 -0.38427 25 3PZ -0.44052 0.04828 -0.14890 0.26655 0.12075 26 4 H 1S 0.00197 -0.00212 0.34196 -0.07338 -0.00004 27 2S 0.00002 0.00170 -0.27318 -0.12527 -0.00074 28 3PX -0.00134 -0.00366 0.58818 -0.56260 -0.00183 29 3PY -0.00178 0.00024 -0.03879 -0.30777 -0.00048 30 3PZ -0.34548 0.30575 0.00190 0.00000 0.79283 26 27 28 29 30 V V V V V Eigenvalues -- 2.95071 3.19852 3.42893 3.42897 3.90462 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00008 0.72562 0.00002 0.00000 0.89695 3 2PX 0.00007 0.41188 0.00008 0.00000 -0.39009 4 2PY 0.03644 0.00000 0.84047 0.00670 -0.00001 5 2PZ -0.00017 0.00000 -0.00670 0.84046 0.00000 6 3S 0.00007 2.02298 0.00010 0.00001 2.56983 7 3PX 0.00003 0.40231 0.00009 0.00000 0.18347 8 3PY -0.37308 0.00003 0.98055 0.00782 0.00001 9 3PZ 0.00177 0.00000 -0.00782 0.98044 0.00000 10 4XX 0.00002 -0.69949 0.00009 0.00000 -1.34710 11 4YY -0.65716 -0.11225 -0.82257 -0.00656 -1.76472 12 4ZZ 0.65722 -0.11261 0.82254 0.00656 -1.76455 13 4XY -0.56647 0.00010 0.88977 0.00709 -0.00005 14 4XZ 0.00268 0.00000 -0.00709 0.88975 0.00000 15 4YZ -0.00359 0.00000 -0.00757 0.94992 0.00000 16 2 H 1S 0.00419 -0.41676 -0.52792 0.89771 0.42436 17 2S 0.07829 -0.45541 -0.32815 0.55799 -0.38182 18 3PX 0.19505 0.28782 0.23529 -0.40022 -0.25281 19 3PY 0.56764 0.33281 0.21814 -0.51505 -0.21811 20 3PZ 0.38627 -0.57658 -0.52321 0.80648 0.37783 21 3 H 1S 0.00412 -0.41676 -0.51354 -0.90602 0.42436 22 2S 0.07701 -0.45540 -0.31921 -0.56315 -0.38182 23 3PX 0.19188 0.28782 0.22888 0.40392 -0.25281 24 3PY 0.57131 0.33281 0.20990 0.51846 -0.21812 25 3PZ -0.38744 0.57657 0.51028 0.81472 -0.37783 26 4 H 1S -0.00835 -0.41680 1.04131 0.00830 0.42438 27 2S -0.15543 -0.45540 0.64730 0.00516 -0.38181 28 3PX -0.38693 0.28786 -0.46411 -0.00370 -0.25282 29 3PY -0.10086 -0.66579 1.10894 0.00884 0.43630 30 3PZ -0.00376 0.00000 0.00067 -0.08427 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.04429 -0.08928 0.63526 4 2PY 0.00000 0.00000 -0.00001 0.45845 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45847 6 3S -0.21145 0.45689 -0.30087 0.00000 0.00000 7 3PX 0.04941 -0.10652 0.51114 -0.00002 0.00000 8 3PY 0.00000 0.00000 -0.00002 0.22064 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 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 0.02856 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10456 0.13522 -0.23420 17 2S 0.00179 -0.00589 0.08173 0.10043 -0.17397 18 3PX 0.00462 -0.00939 0.01617 -0.00329 0.00570 19 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 20 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 21 3 H 1S -0.04860 0.10083 0.10456 0.13522 0.23420 22 2S 0.00179 -0.00589 0.08173 0.10043 0.17397 23 3PX 0.00462 -0.00939 0.01617 -0.00329 -0.00570 24 3PY 0.00359 -0.00692 -0.00431 0.00772 -0.00837 25 3PZ 0.00621 -0.01199 -0.00747 -0.00837 -0.00195 26 4 H 1S -0.04860 0.10083 0.10454 -0.27043 0.00000 27 2S 0.00178 -0.00588 0.08172 -0.20087 0.00000 28 3PX 0.00462 -0.00939 0.01617 0.00658 0.00000 29 3PY -0.00717 0.01385 0.00863 -0.00678 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 6 7 8 9 10 6 3S 0.58857 7 3PX -0.27932 0.41438 8 3PY 0.00001 -0.00002 0.10619 9 3PZ 0.00000 0.00000 0.00000 0.10620 10 4XX -0.03540 0.03302 0.00000 0.00000 0.00319 11 4YY -0.00459 -0.00324 -0.00543 0.00000 0.00009 12 4ZZ -0.00460 -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 0.07486 0.07374 0.06507 -0.11272 0.00180 17 2S -0.03264 0.06525 0.04833 -0.08373 0.00483 18 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 19 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 20 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 21 3 H 1S 0.07486 0.07374 0.06507 0.11272 0.00180 22 2S -0.03264 0.06525 0.04833 0.08373 0.00483 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 0.07487 0.07374 -0.13016 0.00000 0.00180 27 2S -0.03263 0.06525 -0.09668 0.00000 0.00483 28 3PX -0.01532 0.01365 0.00317 0.00000 0.00129 29 3PY 0.01215 0.00559 -0.00326 0.00000 -0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 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 -0.00600 0.00065 0.00842 -0.01459 -0.00665 17 2S -0.00317 0.00178 0.00626 -0.01084 -0.00494 18 3PX 0.00008 -0.00009 -0.00020 0.00036 0.00016 19 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 20 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 21 3 H 1S -0.00600 0.00065 0.00842 0.01459 0.00665 22 2S -0.00317 0.00178 0.00626 0.01084 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00036 -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 0.00398 -0.00933 -0.01684 0.00000 0.00000 27 2S 0.00425 -0.00564 -0.01251 0.00000 0.00000 28 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 29 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13363 0.09861 18 3PX -0.00336 -0.00091 0.00064 19 3PY -0.00497 -0.00215 0.00008 0.00046 20 3PZ 0.00861 0.00373 -0.00014 -0.00020 0.00069 21 3 H 1S -0.02786 -0.04410 0.00246 0.00358 0.00662 22 2S -0.04410 -0.03341 0.00342 0.00420 0.00225 23 3PX 0.00246 0.00342 0.00050 -0.00013 -0.00009 24 3PY 0.00358 0.00420 -0.00013 0.00015 -0.00013 25 3PZ -0.00662 -0.00225 0.00009 0.00013 -0.00068 26 4 H 1S -0.02787 -0.04410 0.00246 -0.00753 0.00021 27 2S -0.04410 -0.03341 0.00342 -0.00405 -0.00251 28 3PX 0.00246 0.00342 0.00050 0.00014 0.00007 29 3PY 0.00395 -0.00015 -0.00001 -0.00047 0.00049 30 3PZ -0.00641 -0.00476 0.00016 0.00023 -0.00005 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 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 -0.00753 -0.00021 27 2S -0.04410 -0.03341 0.00342 -0.00405 0.00251 28 3PX 0.00246 0.00342 0.00050 0.00014 -0.00007 29 3PY 0.00395 -0.00015 -0.00001 -0.00047 -0.00049 30 3PZ 0.00641 0.00476 -0.00016 -0.00023 -0.00005 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09860 28 3PX -0.00336 -0.00091 0.00064 29 3PY 0.00995 0.00430 -0.00016 0.00081 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 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 0.63526 4 2PY 0.00000 0.00000 0.00000 0.45845 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45847 6 3S -0.03634 0.35432 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 0.02604 0.01324 0.02019 0.06056 17 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 18 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 19 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 20 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 21 3 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 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 0.08075 0.00000 27 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 28 3PX -0.00009 0.00117 0.00108 0.00125 0.00000 29 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00000 0.41438 8 3PY 0.00000 0.00000 0.10619 9 3PZ 0.00000 0.00000 0.00000 0.10620 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 0.01658 0.04973 0.00036 17 2S -0.02293 0.01370 0.01196 0.03590 0.00188 18 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 19 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 20 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 21 3 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 22 2S -0.02293 0.01370 0.01196 0.03590 0.00188 23 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03036 0.01593 0.06631 0.00000 0.00036 27 2S -0.02293 0.01370 0.04786 0.00000 0.00188 28 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 29 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 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 -0.00133 0.00025 0.00097 0.00290 0.00156 17 2S -0.00125 0.00076 0.00015 0.00044 0.00024 18 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 19 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 20 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 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 0.00181 -0.00134 0.00386 0.00000 0.00000 27 2S 0.00188 -0.00213 0.00059 0.00000 0.00000 28 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 29 3PY -0.00004 -0.00006 0.00011 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00011 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00046 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 21 3 H 1S -0.00096 -0.00844 0.00000 0.00000 0.00027 22 2S -0.00844 -0.01565 0.00000 0.00000 0.00027 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 4 H 1S -0.00096 -0.00844 0.00000 0.00027 0.00000 27 2S -0.00844 -0.01564 0.00000 0.00042 -0.00015 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00014 -0.00002 0.00000 0.00002 0.00001 30 3PZ 0.00013 0.00028 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00064 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 0.00027 0.00000 27 2S -0.00844 -0.01564 0.00000 0.00042 -0.00015 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00014 -0.00002 0.00000 0.00002 0.00001 30 3PZ 0.00013 0.00028 0.00000 0.00001 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09860 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00081 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.96721 4 2PY 0.75594 5 2PZ 0.75595 6 3S 0.90994 7 3PX 0.77850 8 3PY 0.39489 9 3PZ 0.39490 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00880 13 4XY 0.00869 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00837 19 3PY 0.00627 20 3PZ 0.00986 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00837 24 3PY 0.00627 25 3PZ 0.00986 26 4 H 1S 0.51678 27 2S 0.21970 28 3PX 0.00837 29 3PY 0.01165 30 3PZ 0.00448 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337975 0.337975 0.337976 2 H 0.337975 0.487754 -0.032374 -0.032365 3 H 0.337975 -0.032374 0.487754 -0.032365 4 H 0.337976 -0.032365 -0.032365 0.487740 Mulliken charges: 1 1 N -0.717036 2 H 0.239010 3 H 0.239010 4 H 0.239015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 318.9387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0827 YY= -6.1588 ZZ= -6.1593 XY= 0.4582 XZ= -0.4061 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6158 YY= 4.3081 ZZ= 4.3077 XY= 0.4582 XZ= -0.4061 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.6260 YYY= -5.3518 ZZZ= 4.0638 XYY= 18.2418 XXY= -4.7341 XXZ= 4.1969 XZZ= 18.2187 YZZ= -0.7588 YYZ= 1.3545 XYZ= -0.1008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.8380 YYYY= -12.7525 ZZZZ= -11.5037 XXXY= 29.4268 XXXZ= -26.0894 YYYX= 15.3633 YYYZ= 1.1770 ZZZX= -11.9812 ZZZY= 0.5007 XXYY= -57.6900 XXZZ= -57.4418 YYZZ= -3.5341 XXYZ= 1.0412 YYXZ= -4.0119 ZZXY= 2.6733 N-N= 1.189446074026D+01 E-N=-1.556684450155D+02 KE= 5.604581592258D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305681 21.960789 2 O -0.844655 1.812565 3 O -0.450307 1.310098 4 O -0.450289 1.310118 5 O -0.253172 1.629338 6 V 0.079852 1.024145 7 V 0.169226 1.055071 8 V 0.169227 1.055077 9 V 0.678499 1.653209 10 V 0.678531 1.653227 11 V 0.714370 2.707938 12 V 0.875552 2.900617 13 V 0.875554 2.900600 14 V 0.885520 2.592066 15 V 1.133711 2.047998 16 V 1.418772 2.413193 17 V 1.418806 2.413225 18 V 1.830523 2.869840 19 V 2.093763 2.922617 20 V 2.242158 3.247986 21 V 2.242229 3.248056 22 V 2.346389 3.392883 23 V 2.346431 3.392929 24 V 2.792533 3.726732 25 V 2.950668 3.924501 26 V 2.950714 3.924565 27 V 3.198525 5.751736 28 V 3.428926 5.351894 29 V 3.428968 5.351903 30 V 3.904616 8.821230 Total kinetic energy from orbitals= 5.604581592258D+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: Title Card Required Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20834 4 N 1 S Ryd( 4S) 0.00000 3.73005 5 N 1 px Val( 2p) 1.83298 -0.21388 6 N 1 px Ryd( 3p) 0.00520 0.73498 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77569 9 N 1 pz Val( 2p) 1.37252 -0.16298 10 N 1 pz Ryd( 3p) 0.00158 0.77567 11 N 1 dxy Ryd( 3d) 0.00163 2.29431 12 N 1 dxz Ryd( 3d) 0.00163 2.29429 13 N 1 dyz Ryd( 3d) 0.00016 2.41122 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16263 15 N 1 dz2 Ryd( 3d) 0.00060 2.32827 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00066 2.40557 19 H 2 py Ryd( 2p) 0.00039 2.47320 20 H 2 pz Ryd( 2p) 0.00048 2.77993 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) 0.00066 2.40557 24 H 3 py Ryd( 2p) 0.00039 2.47320 25 H 3 pz Ryd( 2p) 0.00048 2.77993 26 H 4 S Val( 1S) 0.62249 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00066 2.40552 29 H 4 py Ryd( 2p) 0.00053 2.93334 30 H 4 pz Ryd( 2p) 0.00034 2.31978 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11104 0.01429 8.12515 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4077 0.0138 -0.7062 -0.0239 0.0140 -0.0243 -0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0250 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 0.2910 -0.0052 0.4077 0.0138 0.7062 0.0240 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 -0.2909 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 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0289 0.0000 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 -0.8618 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( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.5218 0.0008 -0.0015 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0744 -0.1304 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 -0.0006 0.8661 0.4999 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.5218 0.0008 0.0015 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0744 0.1304 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 -0.0006 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( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 -0.0018 0.0000 25. (0.00045) RY*( 2) H 4 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.8435 -0.1500 0.0000 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 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( 24.86%)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( 75.05%)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 2 142.9 49.7 145.1 55.9 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 90.0 293.0 90.0 288.7 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 -0.60417 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 -14.16768 5. LP ( 1) N 1 1.99721 -0.31756 24(v),16(v),20(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20799 7. RY*( 2) N 1 0.00000 3.73005 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77342 10. RY*( 5) N 1 0.00000 0.77340 11. RY*( 6) N 1 0.00000 2.29042 12. RY*( 7) N 1 0.00000 2.29039 13. RY*( 8) N 1 0.00000 2.40941 14. RY*( 9) N 1 0.00000 2.16329 15. RY*( 10) N 1 0.00000 2.32722 16. RY*( 1) H 2 0.00112 1.11322 17. RY*( 2) H 2 0.00045 1.84851 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11322 21. RY*( 2) H 3 0.00045 1.84851 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11348 25. RY*( 2) H 4 0.00045 1.84826 26. RY*( 3) H 4 0.00034 2.31978 27. RY*( 4) H 4 0.00000 2.94713 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48617 ------------------------------- 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| IMPERIAL COLLEGE-CHWS-272|SP|RB3LYP|6-31G(d,p)|H3N1|MSM11|16-Oct- 2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int =ultrafine scf=conver=9||Title Card Required||0,1|N,0,-2.92473822,0.24 803102,-0.21993002|H,0,-2.52728919,0.71665505,-1.03153008|H,0,-2.52728 919,0.71665505,0.59166904|H,0,-2.52735519,-0.68919005,-0.21993002||Ver sion=EM64W-G09RevD.01|HF=-56.5577687|RMSD=7.500e-010|Dipole=0.7264305, -0.0000054,-0.0000001|Quadrupole=-6.4056311,3.2029791,3.2026521,0.3406 335,-0.3019093,0.000002|PG=C01 [X(H3N1)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 14:03:06 2013.