Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66073/Gau-29159.inp -scrdir=/home/scan-user-1/run/66073/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29160. 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. 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 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: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2949705.cx1b/rwf ---------------------------------------------------------- # 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 opt ecm10 ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.72066 0.48686 0.00069 H -0.32149 -0.44959 -0.00023 H -0.32147 0.95587 0.81122 H -0.32529 0.95588 -0.81167 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.720655 0.486860 0.000685 2 1 0 -0.321490 -0.449592 -0.000228 3 1 0 -0.321468 0.955874 0.811216 4 1 0 -0.325292 0.955878 -0.811674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017981 1.622891 0.000000 4 H 1.017947 1.622900 1.622895 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): 293.6730384 293.6701578 190.3930542 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 11.8947812444 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=1020803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685219 A.U. after 10 cycles Convg = 0.3811D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30571 -0.84473 -0.45028 -0.45026 -0.25327 Alpha virt. eigenvalues -- 0.07984 0.16921 0.16922 0.67844 0.67844 Alpha virt. eigenvalues -- 0.71435 0.87553 0.87555 0.88576 1.13398 Alpha virt. eigenvalues -- 1.41867 1.41868 1.83004 2.09399 2.24260 Alpha virt. eigenvalues -- 2.24261 2.34593 2.34597 2.79330 2.95043 Alpha virt. eigenvalues -- 2.95044 3.19837 3.42914 3.42916 3.90442 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30571 -0.84473 -0.45028 -0.45026 -0.25327 1 1 N 1S 0.99274 -0.20025 0.00000 0.00000 0.07661 2 2S 0.03460 0.41528 0.00000 0.00000 -0.16206 3 2PX 0.00146 0.10813 0.00129 0.00014 0.55304 4 2PY 0.00000 0.00015 -0.28020 0.38824 0.00074 5 2PZ 0.00000 -0.00026 0.38824 0.28020 -0.00130 6 3S 0.00385 0.41228 0.00000 0.00000 -0.35287 7 3PX -0.00028 0.04827 0.00062 0.00007 0.45244 8 3PY 0.00000 0.00006 -0.13486 0.18686 0.00061 9 3PZ 0.00000 -0.00011 0.18686 0.13486 -0.00106 10 4XX -0.00809 -0.01068 0.00014 0.00001 0.03764 11 4YY -0.00795 -0.00786 0.00685 -0.00949 -0.00275 12 4ZZ -0.00795 -0.00786 -0.00699 0.00948 -0.00275 13 4XY 0.00000 0.00000 -0.01745 0.02424 0.00006 14 4XZ 0.00000 0.00001 0.02417 0.01748 -0.00011 15 4YZ 0.00000 0.00000 0.01110 0.00793 0.00000 16 2 H 1S 0.00011 0.14704 0.16527 -0.22899 0.06586 17 2S -0.00041 0.02020 0.12280 -0.17014 0.07000 18 3PX 0.00007 -0.00525 -0.00401 0.00560 0.01562 19 3PY -0.00024 0.01833 0.00413 -0.00573 0.00424 20 3PZ 0.00000 0.00001 0.01064 0.00766 -0.00004 21 3 H 1S 0.00011 0.14704 0.11568 0.25763 0.06586 22 2S -0.00041 0.02020 0.08595 0.19142 0.07000 23 3PX 0.00007 -0.00525 -0.00279 -0.00630 0.01562 24 3PY 0.00012 -0.00918 -0.01181 0.00142 -0.00209 25 3PZ 0.00021 -0.01587 0.00348 -0.00826 -0.00369 26 4 H 1S 0.00011 0.14705 -0.28095 -0.02863 0.06586 27 2S -0.00042 0.02020 -0.20874 -0.02127 0.07000 28 3PX 0.00007 -0.00517 0.00682 0.00070 0.01564 29 3PY 0.00012 -0.00918 0.00238 0.01166 -0.00209 30 3PZ -0.00021 0.01589 -0.00677 0.00590 0.00362 6 7 8 9 10 V V V V V Eigenvalues -- 0.07984 0.16921 0.16922 0.67844 0.67844 1 1 N 1S -0.12775 0.00000 0.00001 0.00000 0.00000 2 2S 0.16731 0.00000 -0.00001 0.00000 0.00001 3 2PX 0.19624 -0.00011 0.00111 -0.00019 -0.00085 4 2PY 0.00026 -0.33781 -0.24277 -0.25156 0.23801 5 2PZ -0.00044 -0.24278 0.33781 -0.23801 -0.25156 6 3S 1.81048 0.00004 -0.00013 -0.00004 -0.00009 7 3PX 0.47427 -0.00027 0.00267 0.00065 0.00276 8 3PY 0.00063 -0.81376 -0.58485 0.78977 -0.74731 9 3PZ -0.00107 -0.58483 0.81379 0.74725 0.78988 10 4XX -0.03138 -0.00001 0.00007 -0.00010 -0.00039 11 4YY -0.04057 -0.00509 -0.00365 0.08553 -0.08092 12 4ZZ -0.04056 0.00510 0.00359 -0.08543 0.08131 13 4XY 0.00001 -0.01175 -0.00846 -0.06311 0.05927 14 4XZ -0.00002 -0.00845 0.01178 -0.05948 -0.06240 15 4YZ 0.00000 0.00422 -0.00581 -0.09353 -0.09915 16 2 H 1S -0.05310 -0.08379 -0.06021 0.56032 -0.53011 17 2S -0.91771 -1.32515 -0.95232 -0.10976 0.10379 18 3PX -0.00267 -0.00439 -0.00313 0.01168 -0.01088 19 3PY 0.00814 0.00010 0.00007 0.00604 -0.00572 20 3PZ 0.00001 -0.00469 0.00654 0.03711 0.03929 21 3 H 1S -0.05311 0.09404 -0.04245 -0.73925 -0.22017 22 2S -0.91773 1.48729 -0.67141 0.14481 0.04310 23 3PX -0.00267 0.00492 -0.00220 -0.01533 -0.00444 24 3PY -0.00408 -0.00280 -0.00638 0.01732 -0.04368 25 3PZ -0.00705 0.00175 0.00363 -0.00079 0.02796 26 4 H 1S -0.05310 -0.01026 0.10265 0.17895 0.75030 27 2S -0.91767 -0.16220 1.62389 -0.03502 -0.14680 28 3PX -0.00263 -0.00054 0.00536 0.00371 0.01556 29 3PY -0.00408 -0.00694 -0.00062 0.04457 -0.01487 30 3PZ 0.00706 -0.00399 -0.00052 0.02794 0.00069 11 12 13 14 15 V V V V V Eigenvalues -- 0.71435 0.87553 0.87555 0.88576 1.13398 1 1 N 1S -0.01153 -0.00002 0.00006 0.06778 -0.07930 2 2S 0.12817 0.00018 -0.00066 -0.67961 -1.49787 3 2PX -0.96682 0.00023 -0.00246 -0.07999 -0.15978 4 2PY -0.00128 0.72970 0.50513 -0.00040 -0.00021 5 2PZ 0.00224 0.50514 -0.72968 0.00101 0.00037 6 3S 0.16751 -0.00028 0.00103 1.07216 3.94799 7 3PX 1.13552 -0.00035 0.00412 -0.05399 0.74830 8 3PY 0.00149 -1.27377 -0.88177 0.00043 0.00100 9 3PZ -0.00257 -0.88178 1.27377 -0.00132 -0.00175 10 4XX 0.04347 0.00000 0.00040 -0.21496 -0.04198 11 4YY 0.08162 0.11975 0.08295 0.05845 -0.37797 12 4ZZ 0.08163 -0.11972 -0.08346 0.05855 -0.37797 13 4XY -0.00006 -0.10631 -0.07312 -0.00038 0.00053 14 4XZ 0.00010 -0.07350 0.10550 0.00063 -0.00093 15 4YZ -0.00001 -0.09577 0.13889 -0.00017 0.00000 16 2 H 1S -0.00346 0.37957 0.26349 0.64580 -0.30373 17 2S -0.20557 -1.30294 -0.90265 -0.58643 -0.77911 18 3PX 0.00881 0.06357 0.04389 -0.01060 0.08715 19 3PY -0.05284 -0.12145 -0.08420 -0.11196 0.01915 20 3PZ -0.00002 0.02055 -0.03001 0.00006 -0.00021 21 3 H 1S -0.00348 -0.41769 0.19804 0.64567 -0.30374 22 2S -0.20557 1.43292 -0.67804 -0.58594 -0.77910 23 3PX 0.00881 -0.06987 0.03294 -0.01062 0.08715 24 3PY 0.02643 -0.05347 0.06017 0.05591 -0.00940 25 3PZ 0.04575 -0.12339 0.03831 0.09695 -0.01668 26 4 H 1S -0.00339 0.03762 -0.45969 0.64638 -0.30369 27 2S -0.20556 -0.12952 1.57902 -0.58847 -0.77920 28 3PX 0.00859 0.00627 -0.07641 -0.01095 0.08723 29 3PY 0.02644 0.03744 -0.07116 0.05606 -0.00940 30 3PZ -0.04579 0.00766 0.12920 -0.09709 0.01628 16 17 18 19 20 V V V V V Eigenvalues -- 1.41867 1.41868 1.83004 2.09399 2.24260 1 1 N 1S 0.00000 0.00000 -0.06535 0.00000 0.00000 2 2S -0.00001 -0.00001 -0.65110 0.00000 0.00000 3 2PX -0.00005 -0.00001 -0.01954 0.00000 0.00003 4 2PY 0.01167 -0.01548 -0.00002 -0.00001 -0.14280 5 2PZ -0.01547 -0.01168 0.00003 0.00000 -0.06942 6 3S 0.00004 0.00002 1.93167 0.00000 0.00000 7 3PX -0.00042 -0.00005 0.68325 0.00000 -0.00013 8 3PY 0.09358 -0.12405 0.00091 0.00007 0.62160 9 3PZ -0.12406 -0.09358 -0.00159 0.00002 0.30214 10 4XX 0.00243 0.00032 -0.87775 0.00000 -0.00007 11 4YY -0.21631 0.28671 0.25664 -0.00006 -0.34913 12 4ZZ 0.21387 -0.28704 0.25663 0.00006 0.34920 13 4XY -0.31212 0.41216 -0.00176 0.00005 0.20437 14 4XZ 0.41420 0.31125 0.00310 0.00001 0.09955 15 4YZ -0.32869 -0.24946 0.00001 0.00002 0.19589 16 2 H 1S 0.04472 -0.05930 -0.47213 0.00008 0.47014 17 2S 0.01664 -0.02207 -0.28056 -0.00001 0.00441 18 3PX 0.16280 -0.21473 -0.22782 0.00135 -0.31905 19 3PY 0.06212 -0.08233 -0.00698 -0.00004 -0.42508 20 3PZ 0.21937 0.16627 0.00055 0.58772 -0.15033 21 3 H 1S 0.02898 0.06838 -0.47213 -0.00006 -0.43299 22 2S 0.01078 0.02545 -0.28055 0.00000 -0.00404 23 3PX 0.10576 0.24785 -0.22782 -0.00135 0.29394 24 3PY -0.23940 0.04605 0.00302 0.50896 -0.36283 25 3PZ 0.09173 -0.13624 0.00632 -0.29388 -0.24258 26 4 H 1S -0.07372 -0.00909 -0.47211 -0.00002 -0.03715 27 2S -0.02745 -0.00339 -0.28059 0.00000 -0.00036 28 3PX -0.26784 -0.03302 -0.22786 0.00000 0.02534 29 3PY 0.02147 0.24283 0.00304 -0.50900 -0.31509 30 3PZ -0.10454 0.12578 -0.00526 -0.29386 -0.14325 21 22 23 24 25 V V V V V Eigenvalues -- 2.24261 2.34593 2.34597 2.79330 2.95043 1 1 N 1S 0.00001 0.00000 0.00001 0.00258 0.00000 2 2S 0.00001 0.00000 0.00001 -0.15606 0.00002 3 2PX -0.00043 0.00006 -0.00049 0.09977 0.00015 4 2PY 0.06940 0.14221 0.10325 0.00014 -0.01773 5 2PZ -0.14278 0.10323 -0.14223 -0.00024 0.03239 6 3S -0.00010 0.00002 -0.00008 0.41056 0.00010 7 3PX 0.00183 0.00003 -0.00019 0.50924 -0.00093 8 3PY -0.30220 0.04957 0.03592 0.00066 0.17879 9 3PZ 0.62166 0.03598 -0.04947 -0.00114 -0.32683 10 4XX 0.00107 -0.00030 0.00276 0.76729 -0.00256 11 4YY 0.16969 0.28115 0.20415 -0.29408 0.31617 12 4ZZ -0.17074 -0.28085 -0.20688 -0.29403 -0.31356 13 4XY -0.09813 -0.47808 -0.34591 0.00162 0.27278 14 4XZ 0.20231 -0.34678 0.47613 -0.00281 -0.49844 15 4YZ 0.40415 -0.23594 0.32746 -0.00009 0.66478 16 2 H 1S -0.22850 -0.27703 -0.20113 -0.07379 0.00391 17 2S -0.00218 0.22102 0.16046 -0.12533 0.07420 18 3PX 0.15426 -0.47618 -0.34475 -0.56237 0.18726 19 3PY 0.20662 0.03063 0.02229 -0.30854 0.04823 20 3PZ -0.31107 -0.17838 0.24810 0.00123 0.69509 21 3 H 1S -0.29286 0.31266 -0.13938 -0.07379 0.00424 22 2S -0.00276 -0.24947 0.11120 -0.12533 0.08038 23 3PX 0.19792 0.53727 -0.23866 -0.56238 0.20263 24 3PY 0.11584 -0.08935 -0.24991 0.15320 -0.61225 25 3PZ -0.37266 0.09150 0.12645 0.26783 0.29314 26 4 H 1S 0.52142 -0.03565 0.34057 -0.07378 -0.00820 27 2S 0.00499 0.02844 -0.27163 -0.12532 -0.15469 28 3PX -0.35544 -0.06120 0.58449 -0.56357 -0.38724 29 3PY 0.21372 -0.26534 -0.00753 0.15312 0.06539 30 3PZ -0.41929 -0.14836 -0.05063 -0.26524 -0.07673 26 27 28 29 30 V V V V V Eigenvalues -- 2.95044 3.19837 3.42914 3.42916 3.90442 1 1 N 1S 0.00000 -0.20394 0.00001 0.00003 -0.43098 2 2S 0.00001 0.72540 -0.00004 -0.00020 0.89699 3 2PX 0.00001 0.41247 0.00011 0.00219 -0.39047 4 2PY 0.03236 0.00053 0.70602 -0.45575 -0.00054 5 2PZ 0.01770 -0.00089 0.45569 0.70609 0.00096 6 3S 0.00002 2.02284 -0.00007 -0.00031 2.57042 7 3PX 0.00003 0.40304 0.00013 0.00260 0.18378 8 3PY -0.32685 0.00048 0.82396 -0.53185 0.00024 9 3PZ -0.17881 -0.00077 0.53182 0.82399 -0.00042 10 4XX 0.00007 -0.69818 0.00025 0.00428 -1.34771 11 4YY -0.57799 -0.11266 -0.68880 0.44460 -1.76432 12 4ZZ 0.57794 -0.11271 0.68859 -0.44869 -1.76436 13 4XY -0.49495 -0.00097 0.75081 -0.48198 0.00064 14 4XZ -0.27064 0.00176 0.48431 0.74629 -0.00112 15 4YZ 0.36517 0.00006 0.51356 0.79948 0.00006 16 2 H 1S -0.00718 -0.41691 0.87507 -0.56475 0.42409 17 2S -0.13574 -0.45545 0.54395 -0.35103 -0.38189 18 3PX -0.33851 0.28881 -0.39191 0.25266 -0.25349 19 3PY -0.08833 -0.66546 0.93104 -0.60085 0.43566 20 3PZ 0.38127 -0.00073 -0.04524 -0.07204 0.00060 21 3 H 1S 0.00699 -0.41695 -0.92663 -0.47536 0.42407 22 2S 0.13217 -0.45548 -0.57600 -0.29547 -0.38189 23 3PX 0.32951 0.28883 0.41500 0.21264 -0.25349 24 3PY 0.31456 0.33336 0.46014 0.31884 -0.21834 25 3PZ -0.28090 0.57598 0.87276 0.39990 -0.37698 26 4 H 1S 0.00018 -0.41675 0.05162 1.04037 0.42418 27 2S 0.00355 -0.45533 0.03209 0.64669 -0.38192 28 3PX 0.00892 0.28607 -0.02290 -0.46129 -0.25176 29 3PY 0.68530 0.33320 -0.10106 -0.55073 -0.21836 30 3PZ 0.39828 -0.57715 0.00518 0.96231 0.37822 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06301 2 2S -0.12245 0.39984 3 2PX 0.04432 -0.08934 0.63509 4 2PY 0.00006 -0.00012 0.00024 0.45849 5 2PZ -0.00010 0.00021 -0.00042 0.00000 0.45850 6 3S -0.21153 0.45707 -0.30112 -0.00040 0.00071 7 3PX 0.04944 -0.10657 0.51087 0.00039 -0.00068 8 3PY 0.00007 -0.00014 0.00039 0.22067 0.00000 9 3PZ -0.00012 0.00025 -0.00068 0.00000 0.22067 10 4XX -0.00603 -0.02164 0.03930 -0.00001 0.00002 11 4YY -0.01305 -0.00619 -0.00475 -0.01122 0.00001 12 4ZZ -0.01305 -0.00619 -0.00478 0.01127 -0.00010 13 4XY 0.00001 -0.00002 0.00003 0.02860 0.00003 14 4XZ -0.00002 0.00004 -0.00005 0.00003 0.02857 15 4YZ 0.00000 0.00000 0.00003 -0.00007 0.01306 16 2 H 1S -0.04858 0.10079 0.10501 -0.27029 -0.00024 17 2S 0.00181 -0.00594 0.08206 -0.20082 -0.00019 18 3PX 0.00463 -0.00942 0.01614 0.00662 -0.00001 19 3PY -0.00717 0.01383 0.00866 -0.00675 -0.00002 20 3PZ -0.00001 0.00002 -0.00001 -0.00002 0.01255 21 3 H 1S -0.04858 0.10079 0.10501 0.13535 0.23395 22 2S 0.00181 -0.00594 0.08207 0.10058 0.17382 23 3PX 0.00463 -0.00942 0.01614 -0.00330 -0.00573 24 3PY 0.00359 -0.00694 -0.00432 0.00771 -0.00837 25 3PZ 0.00620 -0.01197 -0.00751 -0.00837 -0.00191 26 4 H 1S -0.04859 0.10080 0.10392 0.13536 -0.23444 27 2S 0.00181 -0.00594 0.08125 0.10057 -0.17420 28 3PX 0.00460 -0.00936 0.01620 -0.00326 0.00565 29 3PY 0.00359 -0.00694 -0.00428 0.00771 0.00839 30 3PZ -0.00622 0.01201 0.00742 0.00839 -0.00197 6 7 8 9 10 6 3S 0.58901 7 3PX -0.27950 0.41407 8 3PY -0.00038 0.00041 0.10621 9 3PZ 0.00066 -0.00072 0.00000 0.10621 10 4XX -0.03544 0.03304 0.00001 -0.00002 0.00319 11 4YY -0.00460 -0.00323 -0.00540 0.00001 0.00009 12 4ZZ -0.00460 -0.00325 0.00542 -0.00005 0.00009 13 4XY -0.00005 0.00004 0.01377 0.00001 0.00000 14 4XZ 0.00008 -0.00007 0.00001 0.01375 0.00000 15 4YZ 0.00000 0.00001 -0.00003 0.00629 0.00000 16 2 H 1S 0.07477 0.07397 -0.13006 -0.00017 0.00185 17 2S -0.03275 0.06542 -0.09662 -0.00016 0.00487 18 3PX -0.01535 0.01363 0.00319 -0.00002 0.00129 19 3PY 0.01212 0.00561 -0.00325 -0.00001 -0.00007 20 3PZ 0.00004 -0.00002 -0.00001 0.00604 0.00000 21 3 H 1S 0.07477 0.07397 0.06518 0.11255 0.00185 22 2S -0.03275 0.06542 0.04844 0.08360 0.00487 23 3PX -0.01535 0.01363 -0.00158 -0.00277 0.00129 24 3PY -0.00609 -0.00279 0.00371 -0.00402 0.00003 25 3PZ -0.01048 -0.00487 -0.00403 -0.00092 0.00006 26 4 H 1S 0.07477 0.07344 0.06518 -0.11289 0.00174 27 2S -0.03275 0.06503 0.04844 -0.08390 0.00479 28 3PX -0.01531 0.01366 -0.00156 0.00271 0.00129 29 3PY -0.00609 -0.00277 0.00371 0.00404 0.00004 30 3PZ 0.01055 0.00480 0.00404 -0.00095 -0.00007 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 -0.00001 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S 0.00394 -0.00933 -0.01686 -0.00003 0.00004 17 2S 0.00422 -0.00564 -0.01253 -0.00003 0.00003 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 -0.00598 0.00059 0.00846 0.01459 0.00665 22 2S -0.00315 0.00173 0.00629 0.01083 0.00494 23 3PX 0.00008 -0.00008 -0.00021 -0.00036 -0.00016 24 3PY -0.00003 0.00035 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00005 26 4 H 1S -0.00598 0.00071 0.00843 -0.01460 -0.00669 27 2S -0.00315 0.00182 0.00626 -0.01085 -0.00497 28 3PX 0.00007 -0.00009 -0.00020 0.00035 0.00016 29 3PY -0.00003 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 0.21142 17 2S 0.13367 0.09867 18 3PX -0.00338 -0.00091 0.00064 19 3PY 0.00994 0.00430 -0.00016 0.00081 20 3PZ 0.00001 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02783 -0.04410 0.00247 0.00396 0.00641 22 2S -0.04409 -0.03341 0.00343 -0.00015 0.00476 23 3PX 0.00247 0.00343 0.00050 -0.00001 -0.00016 24 3PY -0.00753 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00022 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02783 -0.04410 0.00244 0.00396 -0.00642 27 2S -0.04409 -0.03341 0.00341 -0.00015 -0.00477 28 3PX 0.00248 0.00342 0.00050 -0.00001 0.00015 29 3PY -0.00753 -0.00405 0.00014 -0.00047 0.00023 30 3PZ 0.00021 -0.00252 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13368 0.09867 23 3PX -0.00338 -0.00092 0.00064 24 3PY -0.00498 -0.00215 0.00008 0.00046 25 3PZ -0.00860 -0.00372 0.00014 0.00020 0.00069 26 4 H 1S -0.02783 -0.04410 0.00244 0.00358 -0.00663 27 2S -0.04409 -0.03341 0.00341 0.00421 -0.00226 28 3PX 0.00248 0.00342 0.00050 -0.00013 0.00008 29 3PY 0.00358 0.00421 -0.00013 0.00015 0.00013 30 3PZ 0.00662 0.00224 -0.00009 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21143 27 2S 0.13367 0.09866 28 3PX -0.00334 -0.00090 0.00064 29 3PY -0.00498 -0.00215 0.00008 0.00046 30 3PZ 0.00862 0.00373 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06301 2 2S -0.02721 0.39984 3 2PX 0.00000 0.00000 0.63509 4 2PY 0.00000 0.00000 0.00000 0.45849 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45850 6 3S -0.03636 0.35446 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26529 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 -0.01376 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 0.02602 0.01335 0.08064 0.00000 17 2S 0.00014 -0.00251 0.00627 0.03600 0.00000 18 3PX -0.00009 0.00118 0.00106 0.00127 0.00000 19 3PY -0.00034 0.00407 0.00166 0.00203 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02602 0.01336 0.02022 0.06041 22 2S 0.00014 -0.00251 0.00627 0.00903 0.02697 23 3PX -0.00009 0.00118 0.00106 0.00032 0.00095 24 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 25 3PZ -0.00026 0.00305 0.00124 0.00163 0.00036 26 4 H 1S -0.00165 0.02603 0.01309 0.02023 0.06068 27 2S 0.00014 -0.00251 0.00615 0.00903 0.02709 28 3PX -0.00009 0.00116 0.00109 0.00031 0.00093 29 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 30 3PZ -0.00026 0.00307 0.00122 0.00163 0.00038 6 7 8 9 10 6 3S 0.58901 7 3PX 0.00000 0.41407 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.00000 0.00000 0.00000 0.10621 10 4XX -0.02375 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 0.03032 0.01605 0.06621 0.00000 0.00037 17 2S -0.02301 0.01379 0.04780 0.00000 0.00190 18 3PX 0.00128 0.00262 0.00036 0.00000 0.00008 19 3PY 0.00238 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00146 0.00000 21 3 H 1S 0.03032 0.01605 0.01662 0.04959 0.00037 22 2S -0.02301 0.01380 0.01200 0.03579 0.00190 23 3PX 0.00128 0.00262 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00064 0.00047 0.00000 25 3PZ 0.00178 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03032 0.01578 0.01662 0.04985 0.00035 27 2S -0.02301 0.01358 0.01200 0.03600 0.00186 28 3PX 0.00127 0.00264 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00064 0.00047 0.00000 30 3PZ 0.00180 0.00047 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 0.00179 -0.00134 0.00388 0.00000 0.00000 17 2S 0.00186 -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 -0.00132 0.00022 0.00098 0.00291 0.00156 22 2S -0.00124 0.00074 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 -0.00132 0.00027 0.00096 0.00289 0.00157 27 2S -0.00124 0.00078 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 0.21142 17 2S 0.08800 0.09867 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 -0.00845 0.00000 0.00014 0.00013 22 2S -0.00845 -0.01565 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 -0.00845 0.00000 0.00014 0.00013 27 2S -0.00845 -0.01565 0.00000 -0.00002 0.00029 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 0.21142 22 2S 0.08800 0.09867 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 -0.00845 0.00000 0.00000 0.00027 27 2S -0.00845 -0.01565 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 0.21143 27 2S 0.08799 0.09866 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 0.79178 3 2PX 0.96703 4 2PY 0.75596 5 2PZ 0.75597 6 3S 0.91013 7 3PX 0.77821 8 3PY 0.39491 9 3PZ 0.39490 10 4XX -0.02764 11 4YY -0.00882 12 4ZZ -0.00881 13 4XY 0.00872 14 4XZ 0.00869 15 4YZ 0.00390 16 2 H 1S 0.51680 17 2S 0.21973 18 3PX 0.00838 19 3PY 0.01164 20 3PZ 0.00449 21 3 H 1S 0.51680 22 2S 0.21973 23 3PX 0.00838 24 3PY 0.00628 25 3PZ 0.00985 26 4 H 1S 0.51682 27 2S 0.21971 28 3PX 0.00836 29 3PY 0.00628 30 3PZ 0.00987 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703154 0.337915 0.337914 0.337920 2 H 0.337915 0.487881 -0.032382 -0.032380 3 H 0.337914 -0.032382 0.487885 -0.032381 4 H 0.337920 -0.032380 -0.032381 0.487868 Mulliken atomic charges: 1 1 N -0.716902 2 H 0.238966 3 H 0.238964 4 H 0.238973 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): = 49.2688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8480 Y= 0.0025 Z= -0.0043 Tot= 1.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9435 YY= -6.1582 ZZ= -6.1606 XY= 0.8951 XZ= 0.0094 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1894 YY= 1.5959 ZZ= 1.5935 XY= 0.8951 XZ= 0.0094 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3516 YYY= -9.7637 ZZZ= -0.0136 XYY= 4.9888 XXY= -5.3248 XXZ= -0.0131 XZZ= 4.5532 YZZ= -2.2313 YYZ= -0.0056 XYZ= 0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.1263 YYYY= -19.9745 ZZZZ= -9.7173 XXXY= 9.4207 XXXZ= 0.0148 YYYX= 7.0134 YYYZ= -0.0068 ZZZX= 0.0094 ZZZY= -0.0079 XXYY= -9.1142 XXZZ= -6.5225 YYZZ= -3.9504 XXYZ= -0.0071 YYXZ= 0.0072 ZZXY= 2.0666 N-N= 1.189478124443D+01 E-N=-1.556690801663D+02 KE= 5.604610980619D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305708 21.960791 2 O -0.844732 1.812486 3 O -0.450276 1.310170 4 O -0.450263 1.310152 5 O -0.253269 1.629456 6 V 0.079838 1.024000 7 V 0.169207 1.055179 8 V 0.169215 1.055152 9 V 0.678436 1.653135 10 V 0.678444 1.653132 11 V 0.714350 2.707738 12 V 0.875532 2.900512 13 V 0.875545 2.900535 14 V 0.885757 2.592829 15 V 1.133980 2.048071 16 V 1.418672 2.413120 17 V 1.418684 2.413131 18 V 1.830042 2.869359 19 V 2.093987 2.922879 20 V 2.242605 3.248289 21 V 2.242611 3.248236 22 V 2.345933 3.392607 23 V 2.345973 3.392716 24 V 2.793297 3.727621 25 V 2.950426 3.924293 26 V 2.950435 3.924297 27 V 3.198365 5.751449 28 V 3.429136 5.351829 29 V 3.429158 5.351989 30 V 3.904423 8.821953 Total kinetic energy from orbitals= 5.604610980619D+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 opt ecm10 Storage needed: 2904 in NPA, 3721 in NBO (1703935888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16807 2 N 1 S Val( 2S) 1.53325 -0.57745 3 N 1 S Ryd( 3S) 0.00043 1.20873 4 N 1 S Ryd( 4S) 0.00000 3.72988 5 N 1 px Val( 2p) 1.83266 -0.21389 6 N 1 px Ryd( 3p) 0.00520 0.73502 7 N 1 py Val( 2p) 1.37250 -0.16300 8 N 1 py Ryd( 3p) 0.00158 0.77563 9 N 1 pz Val( 2p) 1.37250 -0.16299 10 N 1 pz Ryd( 3p) 0.00158 0.77563 11 N 1 dxy Ryd( 3d) 0.00163 2.29579 12 N 1 dxz Ryd( 3d) 0.00163 2.29413 13 N 1 dyz Ryd( 3d) 0.00016 2.41148 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16130 15 N 1 dz2 Ryd( 3d) 0.00060 2.32782 16 H 2 S Val( 1S) 0.62254 0.13589 17 H 2 S Ryd( 2S) 0.00093 0.57872 18 H 2 px Ryd( 2p) 0.00066 2.40659 19 H 2 py Ryd( 2p) 0.00053 2.93236 20 H 2 pz Ryd( 2p) 0.00034 2.31967 21 H 3 S Val( 1S) 0.62254 0.13589 22 H 3 S Ryd( 2S) 0.00093 0.57872 23 H 3 px Ryd( 2p) 0.00066 2.40660 24 H 3 py Ryd( 2p) 0.00039 2.47337 25 H 3 pz Ryd( 2p) 0.00048 2.77864 26 H 4 S Val( 1S) 0.62254 0.13593 27 H 4 S Ryd( 2S) 0.00093 0.57869 28 H 4 px Ryd( 2p) 0.00066 2.40444 29 H 4 py Ryd( 2p) 0.00039 2.47341 30 H 4 pz Ryd( 2p) 0.00048 2.78087 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12501 1.99982 6.11090 0.01430 8.12501 H 2 0.37500 0.00000 0.62254 0.00246 0.62500 H 3 0.37500 0.00000 0.62254 0.00246 0.62500 H 4 0.37500 0.00000 0.62254 0.00246 0.62500 ======================================================================= * Total * 0.00000 1.99982 7.97851 0.02168 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97851 ( 99.7314% of 8) Natural Minimal Basis 9.97832 ( 99.7832% of 10) Natural Rydberg Basis 0.02168 ( 0.2168% 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 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99446 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99908) BD ( 1) N 1 - H 2 ( 68.83%) 0.8296* N 1 s( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) -0.0001 -0.4985 -0.0059 0.0000 -0.2923 0.0051 0.8151 0.0277 0.0007 0.0000 0.0281 0.0000 -0.0001 0.0031 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0073 -0.0289 0.0000 2. (1.99908) BD ( 1) N 1 - H 3 ( 68.83%) 0.8296* N 1 s( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) 0.0001 0.4984 0.0059 0.0000 0.2923 -0.0051 0.4081 0.0138 0.7056 0.0240 0.0141 0.0243 0.0075 0.0034 0.0030 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0073 -0.0145 -0.0250 3. (1.99908) BD ( 1) N 1 - H 4 ( 68.83%) 0.8296* N 1 s( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) 0.0001 0.4985 0.0059 0.0000 0.2890 -0.0052 0.4081 0.0138 -0.7069 -0.0239 0.0140 -0.0243 -0.0076 0.0033 0.0032 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0071 -0.0145 0.0251 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( 25.43%)p 2.93( 74.48%)d 0.00( 0.10%) 0.0001 0.5041 -0.0120 0.0000 -0.8615 0.0505 -0.0012 0.0001 0.0020 -0.0001 -0.0001 0.0001 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 4.44( 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( 72.85%)p 0.37( 27.15%) 0.0038 0.8535 0.5210 -0.0009 -0.0013 17. (0.00045) RY*( 2) H 2 s( 26.51%)p 2.77( 73.49%) -0.0017 0.5149 -0.8438 -0.1514 0.0017 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0022 0.0000 1.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.85%)p 0.37( 27.15%) 0.0038 0.8535 0.5210 0.0015 0.0002 21. (0.00045) RY*( 2) H 3 s( 26.51%)p 2.77( 73.49%) -0.0017 0.5149 -0.8438 0.0742 0.1321 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0022 -0.8660 0.5000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.85%)p 0.37( 27.15%) 0.0038 0.8535 0.5210 0.0015 -0.0026 25. (0.00045) RY*( 2) H 4 s( 26.51%)p 2.77( 73.49%) -0.0017 0.5149 -0.8444 0.0740 -0.1282 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 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( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.85%)p 3.02( 75.06%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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 90.1 293.1 90.0 288.8 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 37.2 49.6 35.0 55.8 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 49.9 145.2 56.1 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 89.9 180.1 -- -- -- -- 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 1.99908 -0.60414 2. BD ( 1) N 1 - H 3 1.99908 -0.60413 3. BD ( 1) N 1 - H 4 1.99908 -0.60416 4. CR ( 1) N 1 1.99982 -14.16766 5. LP ( 1) N 1 1.99721 -0.31779 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20837 7. RY*( 2) N 1 0.00000 3.72988 8. RY*( 3) N 1 0.00000 0.73755 9. RY*( 4) N 1 0.00000 0.77336 10. RY*( 5) N 1 0.00000 0.77336 11. RY*( 6) N 1 0.00000 2.29188 12. RY*( 7) N 1 0.00000 2.29024 13. RY*( 8) N 1 0.00000 2.40967 14. RY*( 9) N 1 0.00000 2.16197 15. RY*( 10) N 1 0.00000 2.32677 16. RY*( 1) H 2 0.00112 1.11180 17. RY*( 2) H 2 0.00045 1.85008 18. RY*( 3) H 2 0.00034 2.31967 19. RY*( 4) H 2 0.00000 2.94718 20. RY*( 1) H 3 0.00112 1.11178 21. RY*( 2) H 3 0.00045 1.85009 22. RY*( 3) H 3 0.00034 2.31966 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11178 25. RY*( 2) H 4 0.00045 1.85009 26. RY*( 3) H 4 0.00034 2.31968 27. RY*( 4) H 4 0.00000 2.94724 28. BD*( 1) N 1 - H 2 0.00000 0.48612 29. BD*( 1) N 1 - H 3 0.00000 0.48611 30. BD*( 1) N 1 - H 4 0.00000 0.48618 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\19-Nov-2012 \0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\NH3 op t ecm10\\0,1\N,0,-0.72065504,0.48685951,0.00068505\H,0,-0.32149027,-0. 44959186,-0.00022775\H,0,-0.32146792,0.95587375,0.81121644\H,0,-0.3252 9239,0.95587784,-0.81167373\\Version=EM64L-G09RevC.01\HF=-56.5577685\R MSD=3.811e-10\Dipole=0.7270438,0.000973,-0.0016982\Quadrupole=-2.37125 45,1.1865202,1.1847343,0.6654525,0.0069859,-0.0015957\PG=C01 [X(H3N1)] \\@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 31.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 15:22:11 2012.