Entering Link 1 = C:\G09W\l1.exe PID= 4380. 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: EM64W-G09RevC.01 23-Sep-2011 20-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3\NH3_MOs.chk ----------------------------------------------------------- # b3lyp/6-311g(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=4,6=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_Optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.71039 -1.24189 0.8165 H -1.37707 -2.18471 0.8165 H -1.37705 -0.77049 1.63299 H -1.37705 -0.77049 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.710388 -1.241892 0.816497 2 1 0 -1.377066 -2.184705 0.816497 3 1 0 -1.377049 -0.770492 1.632993 4 1 0 -1.377049 -0.770492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9520796 311.9518750 188.0456660 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848819750 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=1162419. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5752201862 A.U. after 10 cycles Convg = 0.2592D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.27085 -0.84757 -0.46386 -0.46386 -0.25082 Alpha virt. eigenvalues -- 0.04327 0.12039 0.12039 0.35275 0.35275 Alpha virt. eigenvalues -- 0.46363 0.60210 0.72302 0.72302 0.88936 Alpha virt. eigenvalues -- 1.12979 1.12979 1.52198 1.60230 1.63450 Alpha virt. eigenvalues -- 1.63451 1.90332 1.90332 2.08397 2.36713 Alpha virt. eigenvalues -- 2.36714 2.49108 2.67666 2.67666 2.85211 Alpha virt. eigenvalues -- 3.06735 3.06735 3.89744 4.79038 4.79038 Alpha virt. eigenvalues -- 35.64550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.27085 -0.84757 -0.46386 -0.46386 -0.25082 1 1 N 1S 0.55734 -0.11191 0.00000 0.00000 0.03527 2 2S 0.46573 -0.17575 0.00000 0.00000 0.05672 3 2PX 0.00121 0.04363 0.00000 0.00000 0.26704 4 2PY 0.00000 0.00000 -0.00072 0.22145 0.00000 5 2PZ 0.00000 0.00000 0.22145 0.00072 0.00000 6 3S 0.01531 0.48100 0.00000 0.00000 -0.16752 7 3PX 0.00133 0.06512 0.00000 0.00000 0.36606 8 3PY 0.00000 0.00000 -0.00104 0.31782 0.00000 9 3PZ 0.00000 0.00000 0.31782 0.00104 0.00000 10 4S -0.00125 0.30961 0.00000 0.00000 -0.21184 11 4PX 0.00063 0.02587 0.00000 0.00000 0.47806 12 4PY 0.00000 0.00000 -0.00065 0.20040 -0.00001 13 4PZ 0.00000 0.00000 0.20040 0.00065 0.00000 14 5D 0 0.00046 0.00347 -0.00004 0.01287 -0.00863 15 5D+1 0.00000 0.00000 0.02282 0.00007 0.00000 16 5D-1 0.00000 0.00000 0.01487 0.00005 0.00000 17 5D+2 -0.00079 -0.00601 -0.00002 0.00743 0.01494 18 5D-2 0.00000 0.00000 -0.00007 0.02282 0.00000 19 2 H 1S -0.00009 0.09518 0.00058 -0.17774 0.03916 20 2S -0.00256 0.09016 0.00075 -0.23032 0.02159 21 3S 0.00082 0.00782 0.00037 -0.11268 0.03024 22 4PX 0.00059 -0.00405 -0.00003 0.00834 0.02253 23 4PY -0.00190 0.01982 0.00005 -0.01610 0.00554 24 4PZ 0.00000 0.00000 0.01772 0.00006 0.00000 25 3 H 1S -0.00009 0.09518 0.15363 0.08937 0.03916 26 2S -0.00256 0.09016 0.19909 0.11581 0.02159 27 3S 0.00082 0.00782 0.09740 0.05666 0.03024 28 4PX 0.00059 -0.00405 -0.00721 -0.00420 0.02253 29 4PY 0.00095 -0.00991 -0.01467 0.00922 -0.00277 30 4PZ 0.00164 -0.01717 -0.00759 -0.01467 -0.00480 31 4 H 1S -0.00009 0.09518 -0.15422 0.08837 0.03916 32 2S -0.00256 0.09016 -0.19984 0.11451 0.02159 33 3S 0.00082 0.00782 -0.09777 0.05602 0.03024 34 4PX 0.00059 -0.00405 0.00724 -0.00415 0.02253 35 4PY 0.00095 -0.00991 0.01461 0.00931 -0.00277 36 4PZ -0.00164 0.01717 -0.00769 0.01462 0.00480 6 7 8 9 10 V V V V V Eigenvalues -- 0.04327 0.12039 0.12039 0.35275 0.35275 1 1 N 1S -0.05245 0.00000 0.00000 0.00000 0.00000 2 2S -0.08299 0.00000 0.00000 0.00000 0.00000 3 2PX 0.06316 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00007 0.16496 -0.00005 0.07744 5 2PZ 0.00000 -0.16496 -0.00007 -0.07744 -0.00005 6 3S 0.18709 0.00000 0.00000 0.00000 0.00000 7 3PX 0.10525 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00008 0.18270 -0.00010 0.15165 9 3PZ 0.00000 -0.18270 -0.00008 -0.15165 -0.00010 10 4S 1.26871 0.00000 -0.00001 0.00000 -0.00001 11 4PX 0.20903 0.00000 0.00001 0.00000 0.00001 12 4PY 0.00000 -0.00030 0.70522 -0.00080 1.24504 13 4PZ 0.00000 -0.70521 -0.00030 -1.24505 -0.00080 14 5D 0 0.00061 0.00000 -0.00798 0.00001 -0.01253 15 5D+1 0.00000 -0.00445 0.00000 -0.00506 0.00000 16 5D-1 0.00000 0.00922 0.00000 0.01447 0.00001 17 5D+2 -0.00105 0.00000 -0.00461 0.00000 -0.00724 18 5D-2 0.00000 0.00000 0.00445 0.00000 0.00506 19 2 H 1S -0.02616 -0.00001 0.02528 -0.00007 0.11297 20 2S -0.06095 0.00000 -0.00049 -0.00099 1.54278 21 3S -0.65914 -0.00073 1.75514 0.00042 -0.64652 22 4PX 0.00113 0.00000 0.01182 0.00000 -0.00528 23 4PY 0.00540 0.00001 -0.02640 -0.00003 0.04290 24 4PZ 0.00000 -0.00435 0.00000 -0.03334 -0.00002 25 3 H 1S -0.02616 0.02190 -0.01263 0.09787 -0.05642 26 2S -0.06095 -0.00044 0.00025 1.33658 -0.77052 27 3S -0.65916 1.52036 -0.87693 -0.56010 0.32290 28 4PX 0.00113 0.01024 -0.00591 -0.00458 0.00264 29 4PY -0.00270 0.01331 -0.00334 -0.00416 0.03573 30 4PZ -0.00468 0.01872 -0.01330 -0.04051 0.00411 31 4 H 1S -0.02616 -0.02189 -0.01265 -0.09780 -0.05655 32 2S -0.06095 0.00044 0.00025 -1.33559 -0.77224 33 3S -0.65916 -1.51962 -0.87820 0.55969 0.32362 34 4PX 0.00113 -0.01023 -0.00591 0.00458 0.00265 35 4PY -0.00270 -0.01331 -0.00335 0.00412 0.03574 36 4PZ 0.00468 0.01871 0.01332 -0.04051 -0.00416 11 12 13 14 15 V V V V V Eigenvalues -- 0.46363 0.60210 0.72302 0.72302 0.88936 1 1 N 1S -0.04977 -0.00183 0.00000 0.00000 0.10764 2 2S -0.08612 -0.00316 0.00000 0.00000 0.20682 3 2PX 0.02639 -0.26858 0.00000 0.00000 -0.02413 4 2PY 0.00000 0.00000 -0.00210 -0.28098 0.00000 5 2PZ 0.00000 0.00000 -0.28098 0.00210 0.00000 6 3S 0.23222 -0.06502 0.00000 0.00000 -1.65667 7 3PX 0.06401 -0.81552 0.00000 -0.00001 0.17845 8 3PY 0.00000 0.00001 -0.00582 -0.78021 0.00000 9 3PZ 0.00000 0.00000 -0.78021 0.00582 0.00000 10 4S 1.81783 0.78175 0.00000 0.00000 4.26762 11 4PX 0.80210 1.29686 0.00000 0.00002 0.53062 12 4PY -0.00001 -0.00002 0.01357 1.81941 -0.00001 13 4PZ 0.00000 0.00000 1.81941 -0.01357 0.00000 14 5D 0 -0.01100 0.01452 0.00033 0.04367 0.01313 15 5D+1 0.00000 0.00000 0.03004 -0.00022 0.00000 16 5D-1 0.00000 0.00000 0.05042 -0.00038 0.00000 17 5D+2 0.01905 -0.02515 0.00019 0.02521 -0.02274 18 5D-2 0.00000 0.00000 0.00022 0.03004 0.00000 19 2 H 1S -0.07856 0.01728 -0.00038 -0.05149 0.02506 20 2S -1.43711 -0.18007 0.00068 0.09084 -0.87273 21 3S 0.38143 -0.17432 0.01000 1.34139 -0.46253 22 4PX 0.03281 -0.00793 -0.00047 -0.06310 0.14126 23 4PY -0.02209 -0.07707 0.00111 0.14949 -0.23474 24 4PZ 0.00000 0.00000 -0.03452 0.00026 0.00000 25 3 H 1S -0.07856 0.01728 0.04478 0.02541 0.02506 26 2S -1.43712 -0.18007 -0.07901 -0.04484 -0.87273 27 3S 0.38143 -0.17432 -1.16668 -0.66203 -0.46253 28 4PX 0.03281 -0.00793 0.05488 0.03114 0.14127 29 4PY 0.01104 0.03853 0.07977 0.01089 0.11737 30 4PZ 0.01913 0.06674 0.10408 0.07891 0.20329 31 4 H 1S -0.07856 0.01728 -0.04440 0.02608 0.02506 32 2S -1.43712 -0.18007 0.07833 -0.04601 -0.87273 33 3S 0.38143 -0.17432 1.15668 -0.67936 -0.46253 34 4PX 0.03281 -0.00793 -0.05441 0.03196 0.14127 35 4PY 0.01104 0.03853 -0.07959 0.01208 0.11737 36 4PZ -0.01913 -0.06674 0.10289 -0.08045 -0.20329 16 17 18 19 20 V V V V V Eigenvalues -- 1.12979 1.12979 1.52198 1.60230 1.63450 1 1 N 1S 0.00000 0.00000 0.00000 0.03738 0.00000 2 2S 0.00000 0.00000 0.00000 0.08068 0.00000 3 2PX 0.00000 0.00000 0.00000 0.07813 0.00000 4 2PY 0.00000 0.01819 0.00000 0.00000 0.00000 5 2PZ -0.01819 0.00000 0.00000 0.00000 -0.00364 6 3S 0.00000 0.00000 0.00000 -0.75158 0.00000 7 3PX 0.00000 0.00000 0.00000 0.04248 0.00000 8 3PY 0.00001 0.05705 0.00000 0.00000 -0.00006 9 3PZ -0.05705 0.00001 0.00000 0.00000 -0.07528 10 4S 0.00000 0.00000 0.00000 1.95830 0.00000 11 4PX 0.00000 0.00000 0.00000 0.98656 0.00000 12 4PY 0.00009 0.38356 0.00000 -0.00001 0.00094 13 4PZ -0.38356 0.00009 0.00000 0.00000 1.19723 14 5D 0 0.00003 0.13551 0.00000 0.16903 0.00017 15 5D+1 0.18390 -0.00004 0.00000 0.00000 0.10261 16 5D-1 -0.15648 0.00004 0.00000 0.00000 0.25052 17 5D+2 0.00002 0.07823 0.00000 -0.29277 0.00010 18 5D-2 -0.00004 -0.18390 0.00000 0.00001 0.00008 19 2 H 1S -0.00001 -0.03409 0.00000 0.04904 -0.00024 20 2S 0.00007 0.31689 0.00000 -0.80592 0.00092 21 3S 0.00000 -0.00081 0.00000 -0.00832 -0.00012 22 4PX 0.00011 0.48743 0.00000 -0.55104 -0.00037 23 4PY 0.00004 0.19346 0.00000 -0.09490 -0.00026 24 4PZ 0.46224 -0.00010 0.61847 0.00000 -0.59293 25 3 H 1S -0.02952 0.01705 0.00000 0.04904 0.26751 26 2S 0.27440 -0.15851 0.00000 -0.80592 -1.01432 27 3S -0.00070 0.00041 0.00000 -0.00832 0.13204 28 4PX 0.42207 -0.24381 0.00001 -0.55104 0.40474 29 4PY -0.28400 -0.29825 0.53562 0.04746 0.11347 30 4PZ -0.02948 0.28394 -0.30924 0.08219 -0.39557 31 4 H 1S 0.02953 0.01704 0.00000 0.04904 -0.26727 32 2S -0.27447 -0.15838 0.00000 -0.80592 1.01340 33 3S 0.00070 0.00041 0.00000 -0.00832 -0.13192 34 4PX -0.42218 -0.24362 -0.00001 -0.55104 -0.40438 35 4PY 0.28387 -0.29837 -0.53562 0.04746 -0.11430 36 4PZ -0.02961 -0.28392 -0.30924 -0.08219 -0.39575 21 22 23 24 25 V V V V V Eigenvalues -- 1.63451 1.90332 1.90332 2.08397 2.36713 1 1 N 1S 0.00000 0.00000 0.00000 -0.02232 0.00000 2 2S 0.00000 0.00000 0.00000 -0.02867 0.00000 3 2PX 0.00000 0.00000 0.00000 0.16159 0.00000 4 2PY -0.00364 -0.16796 0.00053 0.00000 -0.00001 5 2PZ 0.00000 -0.00053 -0.16796 0.00000 0.00537 6 3S 0.00000 0.00000 0.00000 0.00258 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.01438 0.00000 8 3PY -0.07528 -0.21784 0.00068 0.00000 -0.00193 9 3PZ 0.00006 -0.00068 -0.21784 0.00000 1.31283 10 4S 0.00000 0.00000 0.00000 -0.63597 0.00000 11 4PX 0.00002 0.00000 0.00000 -0.02530 0.00000 12 4PY 1.19723 -0.20423 0.00064 0.00000 -0.00094 13 4PZ -0.00094 -0.00064 -0.20423 0.00000 0.63741 14 5D 0 0.21696 0.27407 -0.00086 -0.21233 -0.00051 15 5D+1 -0.00008 0.00119 0.37971 0.00000 0.11016 16 5D-1 -0.00020 0.00099 0.31646 0.00000 0.39826 17 5D+2 0.12527 0.15824 -0.00050 0.36777 -0.00029 18 5D-2 0.10260 0.37970 -0.00119 -0.00001 -0.00016 19 2 H 1S -0.30876 -0.62526 0.00196 -0.73391 0.00115 20 2S 1.17070 0.78175 -0.00245 1.12902 -0.00359 21 3S -0.15240 -0.60929 0.00191 -0.30246 0.00073 22 4PX -0.46715 0.43780 -0.00137 -0.22718 0.00084 23 4PY -0.32989 -0.17233 0.00054 -0.12649 -0.00186 24 4PZ 0.00047 0.00126 0.40038 0.00000 -0.04215 25 3 H 1S 0.15417 0.31433 0.54052 -0.73391 0.67997 26 2S -0.58455 -0.39300 -0.67579 1.12903 -2.11306 27 3S 0.07610 0.30630 0.52671 -0.30246 0.42940 28 4PX 0.23325 -0.22009 -0.37847 -0.22718 0.49384 29 4PY -0.52726 0.25643 -0.24879 0.06325 0.56537 30 4PZ 0.11420 -0.24808 -0.02837 0.10955 0.93701 31 4 H 1S 0.15459 0.31094 -0.54248 -0.73391 -0.68112 32 2S -0.58615 -0.38876 0.67824 1.12903 2.11665 33 3S 0.07631 0.30299 -0.52862 -0.30246 -0.43013 34 4PX 0.23388 -0.21771 0.37984 -0.22718 -0.49468 35 4PY -0.52708 0.25799 0.24718 0.06325 -0.56621 36 4PZ -0.11358 0.24790 -0.02992 -0.10955 0.93867 26 27 28 29 30 V V V V V Eigenvalues -- 2.36714 2.49108 2.67666 2.67666 2.85211 1 1 N 1S 0.00000 -0.03584 0.00000 0.00000 -0.07715 2 2S 0.00000 -0.09581 0.00000 0.00000 -0.16741 3 2PX 0.00000 0.08060 0.00000 0.00000 0.27567 4 2PY 0.00537 0.00000 -0.00033 0.11485 0.00000 5 2PZ 0.00001 0.00000 0.11485 0.00033 0.00000 6 3S -0.00001 0.74288 0.00000 0.00000 1.05005 7 3PX 0.00001 0.40196 0.00000 0.00000 0.36524 8 3PY 1.31283 0.00000 -0.00060 0.20675 -0.00001 9 3PZ 0.00193 0.00000 0.20675 0.00060 0.00000 10 4S -0.00001 2.33851 0.00000 0.00001 3.11499 11 4PX 0.00000 0.95937 0.00000 0.00001 0.69127 12 4PY 0.63741 -0.00001 -0.00206 0.70939 -0.00001 13 4PZ 0.00094 0.00000 0.70939 0.00206 0.00000 14 5D 0 0.34490 -0.25407 0.00146 -0.50321 0.48892 15 5D+1 0.00016 0.00000 0.97534 0.00283 0.00000 16 5D-1 0.00058 0.00000 -0.58107 -0.00169 0.00000 17 5D+2 0.19913 0.44007 0.00084 -0.29051 -0.84684 18 5D-2 0.11015 -0.00001 -0.00283 0.97535 0.00002 19 2 H 1S -0.78583 0.52620 0.00005 -0.01586 -0.11757 20 2S 2.44203 -1.71056 -0.00179 0.61702 -1.46941 21 3S -0.49625 0.13087 -0.00032 0.10976 -0.09612 22 4PX -0.57070 -0.21753 -0.00068 0.23463 0.40414 23 4PY 1.26452 -0.73560 -0.00123 0.42227 -0.91359 24 4PZ -0.00006 0.00000 -0.60210 -0.00175 0.00000 25 3 H 1S 0.39391 0.52621 0.01371 0.00797 -0.11757 26 2S -1.22410 -1.71058 -0.53346 -0.31007 -1.46941 27 3S 0.24875 0.13088 -0.09489 -0.05515 -0.09612 28 4PX 0.28609 -0.21751 -0.20285 -0.11791 0.40416 29 4PY 0.28534 0.36781 0.44458 -0.34472 0.45678 30 4PZ 0.56717 0.63706 0.16489 0.44405 0.79118 31 4 H 1S 0.39191 0.52621 -0.01376 0.00789 -0.11757 32 2S -1.21789 -1.71058 0.53525 -0.30696 -1.46941 33 3S 0.24749 0.13088 0.09521 -0.05460 -0.09612 34 4PX 0.28464 -0.21751 0.20353 -0.11673 0.40416 35 4PY 0.28368 0.36781 -0.44256 -0.34730 0.45678 36 4PZ -0.56442 -0.63706 0.16747 -0.44309 -0.79118 31 32 33 34 35 V V V V V Eigenvalues -- 3.06735 3.06735 3.89744 4.79038 4.79038 1 1 N 1S 0.00000 0.00000 -0.03671 0.00000 0.00000 2 2S 0.00000 0.00000 -0.07214 0.00000 0.00000 3 2PX 0.00001 0.00000 -1.26696 -0.00002 0.00000 4 2PY 0.62164 -0.01157 0.00002 -1.24597 0.01374 5 2PZ 0.01157 0.62164 0.00000 -0.01374 -1.24597 6 3S 0.00000 0.00000 0.45001 0.00000 0.00000 7 3PX 0.00000 0.00000 1.76021 0.00003 0.00000 8 3PY -0.03114 0.00058 -0.00002 2.68034 -0.02956 9 3PZ -0.00058 -0.03114 0.00000 0.02956 2.68034 10 4S 0.00001 0.00000 1.43817 0.00000 0.00000 11 4PX 0.00001 0.00000 -0.11560 0.00000 0.00000 12 4PY 0.76726 -0.01428 0.00000 -0.04403 0.00049 13 4PZ 0.01428 0.76726 0.00000 -0.00049 -0.04403 14 5D 0 0.87436 -0.01627 0.10079 0.70110 -0.00773 15 5D+1 0.01030 0.55334 0.00000 0.00721 0.65377 16 5D-1 0.01879 1.00961 0.00000 0.00893 0.80955 17 5D+2 0.50482 -0.00939 -0.17457 0.40480 -0.00446 18 5D-2 0.55331 -0.01030 0.00000 0.65375 -0.00721 19 2 H 1S 0.63931 -0.01190 -0.12537 0.67525 -0.00745 20 2S 0.29783 -0.00554 -0.67371 1.01779 -0.01123 21 3S 0.46447 -0.00864 -0.01535 -0.23371 0.00258 22 4PX -0.22954 0.00427 -0.01053 -0.42301 0.00467 23 4PY 0.67276 -0.01252 -0.47222 1.09725 -0.01210 24 4PZ 0.00308 0.16573 0.00000 -0.00165 -0.14983 25 3 H 1S -0.32996 -0.54771 -0.12537 -0.34408 -0.58106 26 2S -0.15372 -0.25516 -0.67370 -0.51862 -0.87582 27 3S -0.23972 -0.39792 -0.01535 0.11909 0.20111 28 4PX 0.11848 0.19667 -0.01053 0.21555 0.36402 29 4PY 0.29657 0.21410 0.23611 0.16789 0.53821 30 4PZ 0.22971 0.54192 0.40895 0.54867 0.77952 31 4 H 1S -0.30935 0.55961 -0.12537 -0.33118 0.58851 32 2S -0.14412 0.26070 -0.67370 -0.49917 0.88705 33 3S -0.22475 0.40657 -0.01535 0.11462 -0.20369 34 4PX 0.11108 -0.20094 -0.01053 0.20747 -0.36869 35 4PY 0.28840 -0.22499 0.23611 0.15598 -0.54178 36 4PZ -0.20939 0.55009 -0.40895 -0.53134 0.79143 36 V Eigenvalues -- 35.64550 1 1 N 1S -2.14934 2 2S 2.28794 3 2PX 0.02665 4 2PY 0.00000 5 2PZ 0.00000 6 3S -0.46273 7 3PX -0.12674 8 3PY 0.00000 9 3PZ 0.00000 10 4S -0.10393 11 4PX -0.05067 12 4PY 0.00000 13 4PZ 0.00000 14 5D 0 -0.02883 15 5D+1 0.00000 16 5D-1 0.00000 17 5D+2 0.04994 18 5D-2 0.00000 19 2 H 1S 0.00690 20 2S 0.18825 21 3S -0.03391 22 4PX -0.03566 23 4PY 0.13240 24 4PZ 0.00000 25 3 H 1S 0.00690 26 2S 0.18825 27 3S -0.03391 28 4PX -0.03566 29 4PY -0.06620 30 4PZ -0.11466 31 4 H 1S 0.00690 32 2S 0.18825 33 3S -0.03391 34 4PX -0.03566 35 4PY -0.06620 36 4PZ 0.11466 Density Matrix: 1 2 3 4 5 1 1 N 1S 0.64880 2 2S 0.56248 0.50203 3 2PX 0.01042 0.01609 0.14643 4 2PY 0.00000 0.00000 0.00000 0.09808 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.09808 6 3S -0.10241 -0.17382 -0.04746 0.00000 0.00000 7 3PX 0.01273 0.01987 0.20119 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14077 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14077 10 4S -0.08563 -0.13403 -0.08613 0.00000 0.00000 11 4PX 0.02863 0.04572 0.25758 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.08876 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.08876 14 5D 0 -0.00087 -0.00177 -0.00430 0.00570 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.01011 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00658 17 5D+2 0.00151 0.00307 0.00745 0.00329 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.01011 0.00000 19 2 H 1S -0.01864 -0.02910 0.02922 -0.07872 0.00000 20 2S -0.02151 -0.03162 0.01939 -0.10201 0.00000 21 3S 0.00129 0.00144 0.01684 -0.04991 0.00000 22 4PX 0.00315 0.00453 0.01168 0.00370 0.00000 23 4PY -0.00616 -0.00810 0.00469 -0.00713 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00785 25 3 H 1S -0.01864 -0.02910 0.02922 0.03936 0.06817 26 2S -0.02151 -0.03162 0.01939 0.05101 0.08834 27 3S 0.00129 0.00144 0.01684 0.02495 0.04322 28 4PX 0.00315 0.00453 0.01168 -0.00185 -0.00320 29 4PY 0.00308 0.00405 -0.00234 0.00410 -0.00649 30 4PZ 0.00533 0.00702 -0.00406 -0.00649 -0.00338 31 4 H 1S -0.01864 -0.02910 0.02922 0.03936 -0.06817 32 2S -0.02151 -0.03162 0.01939 0.05101 -0.08834 33 3S 0.00129 0.00144 0.01684 0.02495 -0.04322 34 4PX 0.00315 0.00453 0.01168 -0.00185 0.00320 35 4PY 0.00308 0.00405 -0.00234 0.00410 0.00649 36 4PZ -0.00533 -0.00702 0.00406 0.00649 -0.00338 6 7 8 9 10 6 3S 0.51931 7 3PX -0.05995 0.27648 8 3PY 0.00000 0.00000 0.20203 9 3PZ 0.00000 0.00000 0.00000 0.20203 10 4S 0.36878 -0.11477 0.00000 0.00000 0.28148 11 4PX -0.13526 0.35337 0.00000 0.00000 -0.18653 12 4PY 0.00000 0.00000 0.12739 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12739 0.00000 14 5D 0 0.00624 -0.00586 0.00818 0.00000 0.00580 15 5D+1 0.00000 0.00000 0.00000 0.01450 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00945 0.00000 17 5D+2 -0.01081 0.01015 0.00473 0.00000 -0.01005 18 5D-2 0.00000 0.00000 0.01450 0.00000 0.00000 19 2 H 1S 0.07844 0.04106 -0.11298 0.00000 0.04235 20 2S 0.07942 0.02754 -0.14641 0.00000 0.04669 21 3S -0.00258 0.02316 -0.07162 0.00000 -0.00797 22 4PX -0.01142 0.01597 0.00530 0.00000 -0.01205 23 4PY 0.01715 0.00664 -0.01023 0.00000 0.00993 24 4PZ 0.00000 0.00000 0.00000 0.01126 0.00000 25 3 H 1S 0.07844 0.04107 0.05649 0.09784 0.04235 26 2S 0.07942 0.02754 0.07320 0.12679 0.04669 27 3S -0.00258 0.02316 0.03581 0.06203 -0.00797 28 4PX -0.01142 0.01597 -0.00265 -0.00459 -0.01205 29 4PY -0.00858 -0.00332 0.00589 -0.00931 -0.00496 30 4PZ -0.01485 -0.00575 -0.00931 -0.00486 -0.00860 31 4 H 1S 0.07844 0.04107 0.05649 -0.09784 0.04235 32 2S 0.07942 0.02754 0.07320 -0.12679 0.04669 33 3S -0.00258 0.02316 0.03581 -0.06203 -0.00797 34 4PX -0.01142 0.01597 -0.00265 0.00459 -0.01205 35 4PY -0.00858 -0.00332 0.00589 0.00931 -0.00496 36 4PZ 0.01485 0.00575 0.00931 -0.00486 0.00860 11 12 13 14 15 11 4PX 0.45843 12 4PY 0.00000 0.08032 13 4PZ 0.00000 0.00000 0.08032 14 5D 0 -0.00807 0.00516 0.00000 0.00050 15 5D+1 0.00000 0.00000 0.00915 0.00000 0.00104 16 5D-1 0.00000 0.00000 0.00596 0.00000 0.00068 17 5D+2 0.01397 0.00298 0.00000 -0.00011 0.00000 18 5D-2 0.00000 0.00914 0.00000 0.00059 0.00000 19 2 H 1S 0.04237 -0.07124 0.00000 -0.00459 0.00000 20 2S 0.02530 -0.09231 0.00000 -0.00568 0.00000 21 3S 0.02932 -0.04516 0.00000 -0.00337 0.00000 22 4PX 0.02133 0.00334 0.00000 -0.00020 0.00000 23 4PY 0.00632 -0.00645 0.00000 -0.00037 0.00000 24 4PZ 0.00000 0.00000 0.00710 0.00000 0.00081 25 3 H 1S 0.04237 0.03562 0.06169 0.00227 0.00702 26 2S 0.02531 0.04616 0.07995 0.00322 0.00910 27 3S 0.02932 0.02258 0.03911 0.00098 0.00445 28 4PX 0.02133 -0.00167 -0.00290 -0.00052 -0.00033 29 4PY -0.00316 0.00371 -0.00587 0.00022 -0.00067 30 4PZ -0.00548 -0.00587 -0.00306 -0.00041 -0.00035 31 4 H 1S 0.04237 0.03562 -0.06169 0.00227 -0.00702 32 2S 0.02531 0.04616 -0.07995 0.00322 -0.00910 33 3S 0.02932 0.02258 -0.03911 0.00098 -0.00445 34 4PX 0.02133 -0.00167 0.00290 -0.00052 0.00033 35 4PY -0.00316 0.00371 0.00587 0.00022 0.00067 36 4PZ 0.00548 0.00587 -0.00306 0.00041 -0.00035 16 17 18 19 20 16 5D-1 0.00044 17 5D+2 0.00000 0.00063 18 5D-2 0.00000 0.00034 0.00104 19 2 H 1S 0.00000 -0.00262 -0.00811 0.08437 20 2S 0.00000 -0.00386 -0.01051 0.10073 0.12330 21 3S 0.00000 -0.00087 -0.00514 0.04391 0.05462 22 4PX 0.00000 0.00084 0.00038 -0.00197 -0.00360 23 4PY 0.00000 -0.00031 -0.00073 0.00993 0.01124 24 4PZ 0.00053 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00458 0.00135 0.00406 -0.01040 -0.02208 26 2S 0.00593 0.00128 0.00526 -0.02208 -0.03585 27 3S 0.00290 0.00165 0.00257 -0.01617 -0.02324 28 4PX -0.00021 0.00066 -0.00019 0.00248 0.00216 29 4PY -0.00044 0.00017 0.00042 -0.00540 -0.00618 30 4PZ -0.00023 -0.00016 -0.00067 0.00156 0.00343 31 4 H 1S -0.00458 0.00135 0.00406 -0.01040 -0.02208 32 2S -0.00593 0.00128 0.00526 -0.02208 -0.03585 33 3S -0.00290 0.00165 0.00257 -0.01617 -0.02324 34 4PX 0.00021 0.00066 -0.00019 0.00248 0.00216 35 4PY 0.00044 0.00017 0.00042 -0.00540 -0.00618 36 4PZ -0.00023 0.00016 0.00067 -0.00156 -0.00343 21 22 23 24 25 21 3S 0.02735 22 4PX -0.00058 0.00119 23 4PY 0.00427 -0.00018 0.00137 24 4PZ 0.00000 0.00000 0.00000 0.00063 25 3 H 1S -0.01617 0.00248 0.00135 0.00546 0.08437 26 2S -0.02324 0.00216 0.00012 0.00707 0.10073 27 3S -0.01074 0.00224 -0.00117 0.00346 0.04391 28 4PX 0.00224 0.00098 0.00022 -0.00026 -0.00197 29 4PY -0.00241 0.00011 -0.00073 -0.00052 -0.00496 30 4PZ 0.00274 -0.00032 -0.00027 -0.00027 -0.00860 31 4 H 1S -0.01617 0.00248 0.00135 -0.00546 -0.01040 32 2S -0.02324 0.00216 0.00012 -0.00707 -0.02208 33 3S -0.01074 0.00224 -0.00117 -0.00346 -0.01617 34 4PX 0.00224 0.00098 0.00022 0.00026 0.00248 35 4PY -0.00241 0.00011 -0.00073 0.00052 0.00405 36 4PZ -0.00274 0.00032 0.00027 -0.00027 0.00389 26 27 28 29 30 26 2S 0.12330 27 3S 0.05462 0.02735 28 4PX -0.00360 -0.00058 0.00119 29 4PY -0.00562 -0.00213 0.00009 0.00081 30 4PZ -0.00973 -0.00370 0.00016 0.00032 0.00119 31 4 H 1S -0.02208 -0.01617 0.00248 0.00405 -0.00389 32 2S -0.03585 -0.02324 0.00216 0.00606 -0.00363 33 3S -0.02324 -0.01074 0.00224 0.00358 -0.00071 34 4PX 0.00216 0.00224 0.00098 -0.00033 -0.00006 35 4PY 0.00606 0.00358 -0.00033 -0.00004 -0.00013 36 4PZ 0.00363 0.00071 0.00006 0.00013 -0.00095 31 32 33 34 35 31 4 H 1S 0.08437 32 2S 0.10073 0.12330 33 3S 0.04391 0.05462 0.02735 34 4PX -0.00197 -0.00360 -0.00058 0.00119 35 4PY -0.00496 -0.00562 -0.00213 0.00009 0.00081 36 4PZ 0.00860 0.00973 0.00370 -0.00016 -0.00032 36 36 4PZ 0.00119 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 0.64880 2 2S 0.50189 0.50203 3 2PX 0.00000 0.00000 0.14643 4 2PY 0.00000 0.00000 0.00000 0.09808 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.09808 6 3S -0.03525 -0.07142 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12474 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08728 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08728 10 4S -0.01357 -0.02411 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.05403 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01862 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01862 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00027 -0.00039 0.00093 0.00706 0.00000 20 2S -0.00159 -0.00262 0.00086 0.01273 0.00000 21 3S 0.00009 0.00011 0.00024 0.00202 0.00000 22 4PX -0.00011 -0.00017 0.00057 0.00041 0.00000 23 4PY -0.00059 -0.00087 0.00052 0.00161 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00069 25 3 H 1S -0.00027 -0.00039 0.00093 0.00177 0.00530 26 2S -0.00159 -0.00262 0.00086 0.00318 0.00955 27 3S 0.00009 0.00011 0.00024 0.00050 0.00151 28 4PX -0.00011 -0.00017 0.00057 0.00010 0.00031 29 4PY -0.00015 -0.00022 0.00013 0.00004 0.00088 30 4PZ -0.00044 -0.00065 0.00039 0.00088 0.00050 31 4 H 1S -0.00027 -0.00039 0.00093 0.00177 0.00530 32 2S -0.00159 -0.00262 0.00086 0.00318 0.00955 33 3S 0.00009 0.00011 0.00024 0.00050 0.00151 34 4PX -0.00011 -0.00017 0.00057 0.00010 0.00031 35 4PY -0.00015 -0.00022 0.00013 0.00004 0.00088 36 4PZ -0.00044 -0.00065 0.00039 0.00088 0.00050 6 7 8 9 10 6 3S 0.51931 7 3PX 0.00000 0.27648 8 3PY 0.00000 0.00000 0.20203 9 3PZ 0.00000 0.00000 0.00000 0.20203 10 4S 0.28280 0.00000 0.00000 0.00000 0.28148 11 4PX 0.00000 0.22703 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08184 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.08184 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.01459 0.00513 0.03996 0.00000 0.01269 20 2S 0.03265 0.00381 0.05723 0.00000 0.02868 21 3S -0.00104 0.00127 0.01108 0.00000 -0.00576 22 4PX 0.00165 0.00318 0.00118 0.00000 0.00116 23 4PY 0.00703 0.00148 0.00362 0.00000 0.00271 24 4PZ 0.00000 0.00000 0.00000 0.00313 0.00000 25 3 H 1S 0.01459 0.00513 0.00999 0.02997 0.01269 26 2S 0.03265 0.00381 0.01431 0.04292 0.02868 27 3S -0.00104 0.00127 0.00277 0.00831 -0.00576 28 4PX 0.00165 0.00318 0.00030 0.00089 0.00116 29 4PY 0.00176 0.00037 0.00071 0.00254 0.00068 30 4PZ 0.00527 0.00111 0.00254 0.00095 0.00203 31 4 H 1S 0.01459 0.00513 0.00999 0.02997 0.01269 32 2S 0.03265 0.00381 0.01431 0.04292 0.02868 33 3S -0.00104 0.00127 0.00277 0.00831 -0.00576 34 4PX 0.00165 0.00318 0.00030 0.00089 0.00116 35 4PY 0.00176 0.00037 0.00071 0.00254 0.00068 36 4PZ 0.00527 0.00111 0.00254 0.00095 0.00203 11 12 13 14 15 11 4PX 0.45843 12 4PY 0.00000 0.08032 13 4PZ 0.00000 0.00000 0.08032 14 5D 0 0.00000 0.00000 0.00000 0.00050 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00104 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00617 0.02936 0.00000 0.00083 0.00000 20 2S 0.00543 0.05603 0.00000 0.00052 0.00000 21 3S 0.00405 0.01763 0.00000 0.00004 0.00000 22 4PX 0.00638 0.00041 0.00000 -0.00001 0.00000 23 4PY 0.00077 0.00001 0.00000 0.00004 0.00000 24 4PZ 0.00000 0.00000 0.00243 0.00000 0.00010 25 3 H 1S 0.00617 0.00734 0.02202 0.00041 0.00120 26 2S 0.00543 0.01401 0.04202 0.00029 0.00078 27 3S 0.00405 0.00441 0.01322 0.00001 0.00005 28 4PX 0.00638 0.00010 0.00031 0.00009 -0.00007 29 4PY 0.00019 0.00095 0.00087 -0.00005 0.00009 30 4PZ 0.00058 0.00087 -0.00026 -0.00004 0.00004 31 4 H 1S 0.00617 0.00734 0.02202 0.00041 0.00120 32 2S 0.00543 0.01401 0.04202 0.00029 0.00078 33 3S 0.00405 0.00441 0.01322 0.00001 0.00005 34 4PX 0.00638 0.00010 0.00031 0.00009 -0.00007 35 4PY 0.00019 0.00095 0.00087 -0.00005 0.00009 36 4PZ 0.00058 0.00087 -0.00026 -0.00004 0.00004 16 17 18 19 20 16 5D-1 0.00044 17 5D+2 0.00000 0.00063 18 5D-2 0.00000 0.00000 0.00104 19 2 H 1S 0.00000 0.00064 0.00160 0.08437 20 2S 0.00000 0.00047 0.00104 0.07115 0.12330 21 3S 0.00000 0.00002 0.00007 0.01641 0.04309 22 4PX 0.00000 0.00022 -0.00009 0.00000 0.00000 23 4PY 0.00000 0.00002 0.00015 0.00000 0.00000 24 4PZ -0.00018 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00110 -0.00005 0.00040 -0.00003 -0.00133 26 2S 0.00072 -0.00002 0.00026 -0.00133 -0.00760 27 3S 0.00005 0.00000 0.00002 -0.00245 -0.00871 28 4PX 0.00003 0.00009 -0.00002 0.00000 0.00000 29 4PY -0.00005 -0.00003 0.00002 0.00017 0.00088 30 4PZ 0.00004 -0.00001 0.00009 -0.00003 -0.00028 31 4 H 1S 0.00110 -0.00005 0.00040 -0.00003 -0.00133 32 2S 0.00072 -0.00002 0.00026 -0.00133 -0.00760 33 3S 0.00005 0.00000 0.00002 -0.00245 -0.00871 34 4PX 0.00003 0.00009 -0.00002 0.00000 0.00000 35 4PY -0.00005 -0.00003 0.00002 0.00017 0.00088 36 4PZ 0.00004 -0.00001 0.00009 -0.00003 -0.00028 21 22 23 24 25 21 3S 0.02735 22 4PX 0.00000 0.00119 23 4PY 0.00000 0.00000 0.00137 24 4PZ 0.00000 0.00000 0.00000 0.00063 25 3 H 1S -0.00245 0.00000 0.00004 0.00010 0.08437 26 2S -0.00871 0.00000 0.00002 0.00058 0.07115 27 3S -0.00659 0.00000 -0.00015 0.00025 0.01641 28 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 29 4PY 0.00030 0.00000 0.00009 0.00005 0.00000 30 4PZ -0.00020 0.00000 0.00002 0.00001 0.00000 31 4 H 1S -0.00245 0.00000 0.00004 0.00010 -0.00003 32 2S -0.00871 0.00000 0.00002 0.00058 -0.00133 33 3S -0.00659 0.00000 -0.00015 0.00025 -0.00245 34 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 35 4PY 0.00030 0.00000 0.00009 0.00005 0.00000 36 4PZ -0.00020 0.00000 0.00002 0.00001 0.00014 26 27 28 29 30 26 2S 0.12330 27 3S 0.04309 0.02735 28 4PX 0.00000 0.00000 0.00119 29 4PY 0.00000 0.00000 0.00000 0.00081 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00119 31 4 H 1S -0.00133 -0.00245 0.00000 0.00000 0.00014 32 2S -0.00760 -0.00871 0.00000 0.00000 0.00060 33 3S -0.00871 -0.00659 0.00000 0.00000 0.00010 34 4PX 0.00000 0.00000 0.00003 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00060 0.00010 0.00000 0.00000 0.00016 31 32 33 34 35 31 4 H 1S 0.08437 32 2S 0.07115 0.12330 33 3S 0.01641 0.04309 0.02735 34 4PX 0.00000 0.00000 0.00000 0.00119 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00081 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 4PZ 0.00119 Gross orbital populations: 1 1 1 N 1S 1.09448 2 2S 0.89658 3 2PX 0.33454 4 2PY 0.24076 5 2PZ 0.24076 6 3S 0.86009 7 3PX 0.67285 8 3PY 0.54544 9 3PZ 0.54544 10 4S 0.64509 11 4PX 0.80787 12 4PY 0.33957 13 4PZ 0.33957 14 5D 0 0.00336 15 5D+1 0.00535 16 5D-1 0.00405 17 5D+2 0.00197 18 5D-2 0.00535 19 2 H 1S 0.28288 20 2S 0.39868 21 3S 0.08137 22 4PX 0.01604 23 4PY 0.01791 24 4PZ 0.00875 25 3 H 1S 0.28288 26 2S 0.39868 27 3S 0.08137 28 4PX 0.01604 29 4PY 0.01104 30 4PZ 0.01562 31 4 H 1S 0.28288 32 2S 0.39868 33 3S 0.08137 34 4PX 0.01604 35 4PY 0.01104 36 4PZ 0.01562 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.440707 0.380804 0.380805 0.380805 2 H 0.380804 0.499508 -0.037343 -0.037343 3 H 0.380805 -0.037343 0.499508 -0.037344 4 H 0.380805 -0.037343 -0.037344 0.499508 Mulliken atomic charges: 1 1 N -0.583122 2 H 0.194374 3 H 0.194374 4 H 0.194374 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): = 201.2347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5455 Y= 0.0000 Z= 0.0000 Tot= 1.5455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9386 YY= -6.0672 ZZ= -6.0673 XY= -1.9193 XZ= 1.2619 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2476 YY= 2.6238 ZZ= 2.6238 XY= -1.9193 XZ= 1.2619 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.5858 YYY= 21.7544 ZZZ= -14.8618 XYY= 12.8908 XXY= 17.3101 XXZ= -11.3808 XZZ= 11.5377 YZZ= 8.3852 YYZ= -4.9539 XYZ= -1.5671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.2448 YYYY= -61.6592 ZZZZ= -34.0071 XXXY= -70.2731 XXXZ= 46.2021 YYYX= -41.0345 YYYZ= 17.7624 ZZZX= 26.5789 ZZZY= 20.5395 XXYY= -42.9774 XXZZ= -30.7728 YYZZ= -18.7602 XXYZ= 14.1336 YYXZ= 10.5253 ZZXY= -15.4008 N-N= 1.208488197504D+01 E-N=-1.564864502687D+02 KE= 5.645239972043D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.270849 22.050972 2 O -0.847565 1.845739 3 O -0.463862 1.344123 4 O -0.463862 1.344124 5 O -0.250819 1.641241 6 V 0.043273 0.687438 7 V 0.120388 0.707580 8 V 0.120389 0.707582 9 V 0.352748 1.006100 10 V 0.352749 1.006099 11 V 0.463628 1.418330 12 V 0.602098 2.065176 13 V 0.723015 2.230496 14 V 0.723016 2.230495 15 V 0.889358 2.747522 16 V 1.129785 1.901144 17 V 1.129786 1.901144 18 V 1.521984 2.183694 19 V 1.602303 2.553553 20 V 1.634504 2.406848 21 V 1.634505 2.406847 22 V 1.903323 3.233874 23 V 1.903324 3.233874 24 V 2.083972 3.730341 25 V 2.367135 3.326167 26 V 2.367136 3.326167 27 V 2.491081 3.808267 28 V 2.676660 3.900504 29 V 2.676660 3.900505 30 V 2.852107 4.857168 31 V 3.067349 5.713760 32 V 3.067349 5.713759 33 V 3.897443 8.763015 34 V 4.790384 9.090743 35 V 4.790385 9.090746 36 V 35.645503 89.029904 Total kinetic energy from orbitals= 5.645239972043D+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_Optimisation Storage needed: 4116 in NPA, 5326 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99964 -14.09050 2 N 1 S Val( 2S) 1.46290 -0.57909 3 N 1 S Ryd( 3S) 0.00048 0.85079 4 N 1 S Ryd( 4S) 0.00000 35.36422 5 N 1 px Val( 2p) 1.86719 -0.21635 6 N 1 px Ryd( 3p) 0.00510 0.62938 7 N 1 px Ryd( 4p) 0.00005 3.78428 8 N 1 py Val( 2p) 1.33749 -0.16838 9 N 1 py Ryd( 3p) 0.00153 0.61482 10 N 1 py Ryd( 4p) 0.00000 4.26237 11 N 1 pz Val( 2p) 1.33749 -0.16838 12 N 1 pz Ryd( 3p) 0.00153 0.61482 13 N 1 pz Ryd( 4p) 0.00000 4.26237 14 N 1 dxy Ryd( 3d) 0.00138 2.54038 15 N 1 dxz Ryd( 3d) 0.00138 2.54040 16 N 1 dyz Ryd( 3d) 0.00036 2.76867 17 N 1 dx2y2 Ryd( 3d) 0.00097 2.48372 18 N 1 dz2 Ryd( 3d) 0.00056 2.67369 19 H 2 S Val( 1S) 0.65773 0.09401 20 H 2 S Ryd( 2S) 0.00121 0.58375 21 H 2 S Ryd( 3S) 0.00012 1.86648 22 H 2 px Ryd( 2p) 0.00088 1.69246 23 H 2 py Ryd( 2p) 0.00044 2.51270 24 H 2 pz Ryd( 2p) 0.00027 1.63699 25 H 3 S Val( 1S) 0.65773 0.09401 26 H 3 S Ryd( 2S) 0.00121 0.58375 27 H 3 S Ryd( 3S) 0.00012 1.86647 28 H 3 px Ryd( 2p) 0.00088 1.69247 29 H 3 py Ryd( 2p) 0.00032 1.85591 30 H 3 pz Ryd( 2p) 0.00040 2.29377 31 H 4 S Val( 1S) 0.65773 0.09401 32 H 4 S Ryd( 2S) 0.00121 0.58375 33 H 4 S Ryd( 3S) 0.00012 1.86647 34 H 4 px Ryd( 2p) 0.00088 1.69247 35 H 4 py Ryd( 2p) 0.00032 1.85591 36 H 4 pz Ryd( 2p) 0.00040 2.29377 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.01805 1.99964 6.00507 0.01334 8.01805 H 2 0.33935 0.00000 0.65773 0.00292 0.66065 H 3 0.33935 0.00000 0.65773 0.00292 0.66065 H 4 0.33935 0.00000 0.65773 0.00292 0.66065 ======================================================================= * Total * 0.00000 1.99964 7.97825 0.02211 10.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9819% of 2) Valence 7.97825 ( 99.7282% of 8) Natural Minimal Basis 9.97789 ( 99.7789% of 10) Natural Rydberg Basis 0.02211 ( 0.2211% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.46)2p( 4.54)3p( 0.01) H 2 1S( 0.66) H 3 1S( 0.66) H 4 1S( 0.66) 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 9.99247 0.00753 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 7.99283 ( 99.910% of 8) ================== ============================ Total Lewis 9.99247 ( 99.925% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00753 ( 0.075% of 10) ================== ============================ Total non-Lewis 0.00753 ( 0.075% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99911) BD ( 1) N 1 - H 2 ( 67.08%) 0.8190* N 1 s( 27.05%)p 2.69( 72.86%)d 0.00( 0.09%) 0.0000 -0.5201 0.0055 0.0000 -0.2506 -0.0002 -0.0033 0.8155 0.0276 -0.0006 0.0000 0.0000 0.0000 0.0262 0.0000 0.0000 0.0107 0.0093 ( 32.92%) 0.5738* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0000 0.0000 0.0019 -0.0250 0.0000 2. (1.99911) BD ( 1) N 1 - H 3 ( 67.08%) 0.8190* N 1 s( 27.05%)p 2.69( 72.86%)d 0.00( 0.09%) 0.0000 0.5201 -0.0055 0.0000 0.2506 0.0002 0.0033 0.4077 0.0138 -0.0003 0.7062 0.0239 -0.0006 0.0131 0.0227 0.0116 -0.0006 0.0081 ( 32.92%) 0.5738* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 -0.0019 -0.0125 -0.0217 3. (1.99911) BD ( 1) N 1 - H 4 ( 67.08%) 0.8190* N 1 s( 27.05%)p 2.69( 72.86%)d 0.00( 0.09%) 0.0000 0.5201 -0.0055 0.0000 0.2506 0.0002 0.0033 0.4077 0.0138 -0.0003 -0.7062 -0.0239 0.0006 0.0131 -0.0227 -0.0116 -0.0006 0.0081 ( 32.92%) 0.5738* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 -0.0019 -0.0125 0.0217 4. (1.99964) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 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. (1.99549) LP ( 1) N 1 s( 18.80%)p 4.32( 81.15%)d 0.00( 0.05%) 0.0001 0.4333 0.0134 0.0000 -0.8994 0.0505 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0116 6. (0.00000) RY*( 1) N 1 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 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(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 17. (0.00000) RY*(12) N 1 s( 0.02%)p 1.32( 0.03%)d99.99( 99.95%) 18. (0.00000) RY*(13) N 1 s( 0.01%)p 1.00( 0.03%)d99.99( 99.96%) 19. (0.00175) RY*( 1) H 2 s( 60.99%)p 0.64( 39.01%) 0.0041 0.7799 -0.0404 0.6136 -0.1167 0.0000 20. (0.00038) RY*( 2) H 2 s( 45.29%)p 1.21( 54.71%) -0.0032 0.6053 0.2941 -0.7361 0.0730 0.0000 21. (0.00027) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00010) RY*( 4) H 2 s( 86.68%)p 0.15( 13.32%) 23. (0.00000) RY*( 5) H 2 s( 7.11%)p13.07( 92.89%) 24. (0.00175) RY*( 1) H 3 s( 60.99%)p 0.64( 39.01%) 0.0041 0.7799 -0.0404 0.6136 0.0583 0.1011 25. (0.00038) RY*( 2) H 3 s( 45.29%)p 1.21( 54.71%) -0.0032 0.6053 0.2940 -0.7361 -0.0365 -0.0632 26. (0.00027) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.8660 -0.5000 27. (0.00010) RY*( 4) H 3 s( 86.68%)p 0.15( 13.32%) 28. (0.00000) RY*( 5) H 3 s( 7.11%)p13.07( 92.89%) 29. (0.00175) RY*( 1) H 4 s( 60.99%)p 0.64( 39.01%) 0.0041 0.7799 -0.0404 0.6136 0.0583 -0.1011 30. (0.00038) RY*( 2) H 4 s( 45.29%)p 1.21( 54.71%) -0.0032 0.6053 0.2940 -0.7361 -0.0365 0.0632 31. (0.00027) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.8660 0.5000 32. (0.00010) RY*( 4) H 4 s( 86.68%)p 0.15( 13.32%) 33. (0.00000) RY*( 5) H 4 s( 7.11%)p13.07( 92.89%) 34. (0.00000) BD*( 1) N 1 - H 2 ( 32.92%) 0.5738* N 1 s( 27.05%)p 2.69( 72.86%)d 0.00( 0.09%) ( 67.08%) -0.8190* H 2 s( 99.94%)p 0.00( 0.06%) 35. (0.00000) BD*( 1) N 1 - H 3 ( 32.92%) 0.5738* N 1 s( 27.05%)p 2.69( 72.86%)d 0.00( 0.09%) ( 67.08%) -0.8190* H 3 s( 99.94%)p 0.00( 0.06%) 36. (0.00000) BD*( 1) N 1 - H 4 ( 32.92%) 0.5738* N 1 s( 27.05%)p 2.69( 72.86%)d 0.00( 0.09%) ( 67.08%) -0.8190* H 4 s( 99.94%)p 0.00( 0.06%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 289.5 90.0 286.8 2.7 -- -- -- 2. BD ( 1) N 1 - H 3 35.3 54.7 34.0 58.9 2.7 -- -- -- 3. BD ( 1) N 1 - H 4 144.7 54.7 146.0 58.9 2.7 -- -- -- 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 4. CR ( 1) N 1 / 22. RY*( 4) H 2 0.92 15.74 0.107 4. CR ( 1) N 1 / 27. RY*( 4) H 3 0.92 15.74 0.107 4. CR ( 1) N 1 / 32. RY*( 4) H 4 0.92 15.74 0.107 5. LP ( 1) N 1 / 19. RY*( 1) H 2 1.72 1.35 0.043 5. LP ( 1) N 1 / 24. RY*( 1) H 3 1.72 1.35 0.043 5. LP ( 1) N 1 / 29. RY*( 1) H 4 1.72 1.35 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99911 -0.63129 2. BD ( 1) N 1 - H 3 1.99911 -0.63129 3. BD ( 1) N 1 - H 4 1.99911 -0.63129 4. CR ( 1) N 1 1.99964 -14.09044 22(v),27(v),32(v) 5. LP ( 1) N 1 1.99549 -0.30349 19(v),24(v),29(v) 6. RY*( 1) N 1 0.00000 0.85201 7. RY*( 2) N 1 0.00000 35.36422 8. RY*( 3) N 1 0.00000 0.63163 9. RY*( 4) N 1 0.00000 3.78453 10. RY*( 5) N 1 0.00000 0.60960 11. RY*( 6) N 1 0.00000 4.26231 12. RY*( 7) N 1 0.00000 0.60960 13. RY*( 8) N 1 0.00000 4.26231 14. RY*( 9) N 1 0.00000 2.53867 15. RY*( 10) N 1 0.00000 2.53868 16. RY*( 11) N 1 0.00000 2.76673 17. RY*( 12) N 1 0.00000 2.48331 18. RY*( 13) N 1 0.00000 2.67223 19. RY*( 1) H 2 0.00175 1.04601 20. RY*( 2) H 2 0.00038 1.54492 21. RY*( 3) H 2 0.00027 1.63699 22. RY*( 4) H 2 0.00010 1.65292 23. RY*( 5) H 2 0.00000 2.40800 24. RY*( 1) H 3 0.00175 1.04602 25. RY*( 2) H 3 0.00038 1.54491 26. RY*( 3) H 3 0.00027 1.63699 27. RY*( 4) H 3 0.00010 1.65293 28. RY*( 5) H 3 0.00000 2.40801 29. RY*( 1) H 4 0.00175 1.04602 30. RY*( 2) H 4 0.00038 1.54491 31. RY*( 3) H 4 0.00027 1.63699 32. RY*( 4) H 4 0.00010 1.65293 33. RY*( 5) H 4 0.00000 2.40801 34. BD*( 1) N 1 - H 2 0.00000 0.45726 35. BD*( 1) N 1 - H 3 0.00000 0.45726 36. BD*( 1) N 1 - H 4 0.00000 0.45726 ------------------------------- Total Lewis 9.99247 ( 99.9247%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00753 ( 0.0753%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-265|SP|RB3LYP|6-311G(d,p)|H3N1|AJG110|20-Feb-2013|0||# b 3lyp/6-311g(d,p) nosymm pop=(nbo,full) geom=connectivity||NH3_Optimisa tion||0,1|N,0,-1.71038828,-1.24189197,0.81649673|H,0,-1.37706639,-2.18 470506,0.81649673|H,0,-1.37704918,-0.77049179,1.63299347|H,0,-1.377049 18,-0.77049179,0.||Version=EM64W-G09RevC.01|HF=-56.5752202|RMSD=2.592e -009|Dipole=0.6080557,-0.0000079,0.|Quadrupole=-3.9014337,1.9507366,1. 950697,-1.4269581,0.9382027,-0.0000123|PG=C03V [C3(N1),3SGV(H1)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 18:34:37 2013.