Entering Link 1 = C:\G09W\l1.exe PID= 4112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3GB %chk=H:\3rd Year\comp\NH3\NH3_energy.chk ---------------------------------------------------- # b3lyp/6-31g(d,p) nosymm geom=connectivity pop=full ---------------------------------------------------- 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; 99/5=1,9=1/99; ---------- NH3 energy ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.01161 0.74212 -0.00972 H -0.61418 -0.19506 -0.00968 H -0.61416 1.21068 0.80192 H -0.61421 1.21074 -0.82138 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.011611 0.742124 -0.009720 2 1 0 -0.614181 -0.195056 -0.009682 3 1 0 -0.614163 1.210680 0.801918 4 1 0 -0.614211 1.210735 -0.821375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 0.000000 3 H 1.017971 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 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): 293.7477643 293.7134691 190.3064485 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 11.8944661405 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685597 A.U. after 10 cycles Convg = 0.3791D-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 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 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 0.00002 0.00001 0.55314 4 2PY 0.00000 -0.00001 -0.26989 0.39546 0.00001 5 2PZ 0.00000 0.00001 0.39546 0.26989 -0.00002 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 -0.12989 0.19033 0.00000 9 3PZ 0.00000 0.00000 0.19033 0.12990 -0.00002 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 0.00664 -0.00973 -0.00275 12 4ZZ -0.00795 -0.00785 -0.00664 0.00973 -0.00275 13 4XY 0.00000 0.00000 -0.01681 0.02463 0.00000 14 4XZ 0.00000 0.00000 0.02463 0.01681 0.00000 15 4YZ 0.00000 0.00000 0.01124 0.00767 0.00000 16 2 H 1S 0.00011 0.14704 0.15920 -0.23327 0.06579 17 2S -0.00042 0.02021 0.11825 -0.17327 0.06993 18 3PX 0.00007 -0.00522 -0.00387 0.00568 0.01563 19 3PY -0.00024 0.01834 0.00399 -0.00585 0.00422 20 3PZ 0.00000 0.00000 0.01082 0.00739 0.00000 21 3 H 1S 0.00011 0.14704 0.12242 0.25450 0.06579 22 2S -0.00042 0.02021 0.09093 0.18905 0.06993 23 3PX 0.00007 -0.00522 -0.00298 -0.00619 0.01563 24 3PY 0.00012 -0.00917 -0.01176 0.00173 -0.00211 25 3PZ 0.00021 -0.01588 0.00325 -0.00837 -0.00365 26 4 H 1S 0.00011 0.14702 -0.28162 -0.02123 0.06580 27 2S -0.00042 0.02021 -0.20918 -0.01577 0.06994 28 3PX 0.00007 -0.00522 0.00685 0.00052 0.01563 29 3PY 0.00012 -0.00917 0.00268 0.01158 -0.00211 30 3PZ -0.00021 0.01588 -0.00661 0.00607 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.19606 0.00002 0.00000 0.00000 -0.00006 4 2PY 0.00001 -0.12911 0.39543 -0.29079 0.18818 5 2PZ -0.00002 0.39543 0.12911 -0.18818 -0.29078 6 3S 1.81055 0.00011 -0.00005 -0.00001 0.00005 7 3PX 0.47374 0.00005 -0.00001 0.00000 0.00009 8 3PY 0.00002 -0.31111 0.95280 0.91315 -0.59101 9 3PZ -0.00002 0.95281 0.31109 0.59095 0.91322 10 4XX -0.03140 0.00000 0.00000 0.00000 -0.00001 11 4YY -0.04056 -0.00193 0.00592 0.09907 -0.06410 12 4ZZ -0.04056 0.00193 -0.00592 -0.09907 0.06414 13 4XY 0.00000 -0.00450 0.01377 -0.07245 0.04689 14 4XZ 0.00000 0.01377 0.00450 -0.04689 -0.07246 15 4YZ 0.00000 -0.00684 -0.00223 -0.07403 -0.11440 16 2 H 1S -0.05315 -0.03200 0.09804 0.64755 -0.41902 17 2S -0.91766 -0.50656 1.55135 -0.12642 0.08169 18 3PX -0.00265 -0.00167 0.00512 0.01340 -0.00868 19 3PY 0.00815 0.00004 -0.00013 0.00698 -0.00453 20 3PZ 0.00000 0.00766 0.00250 0.02940 0.04544 21 3 H 1S -0.05315 -0.06889 -0.07675 -0.68669 -0.35121 22 2S -0.91768 -1.09026 -1.21430 0.13407 0.06847 23 3PX -0.00265 -0.00360 -0.00401 -0.01421 -0.00727 24 3PY -0.00407 -0.00524 0.00461 0.02504 -0.03983 25 3PZ -0.00706 0.00292 -0.00278 -0.00591 0.02738 26 4 H 1S -0.05317 0.10090 -0.02129 0.03916 0.77039 27 2S -0.91774 1.59666 -0.33698 -0.00765 -0.15036 28 3PX -0.00265 0.00527 -0.00111 0.00081 0.01595 29 3PY -0.00408 0.00151 0.00681 0.04660 -0.00653 30 3PZ 0.00706 0.00072 0.00397 0.02739 0.00582 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 1 1 N 1S -0.01152 -0.00006 0.00002 0.06787 -0.07921 2 2S 0.12800 0.00060 -0.00019 -0.67775 -1.49883 3 2PX -0.96691 0.00004 -0.00003 -0.07971 -0.15966 4 2PY -0.00002 0.33813 -0.82052 0.00052 0.00000 5 2PZ 0.00005 -0.82052 -0.33813 -0.00062 0.00000 6 3S 0.16742 -0.00090 0.00029 1.06761 3.94927 7 3PX 1.13532 0.00011 -0.00001 -0.05476 0.74728 8 3PY 0.00005 -0.59029 1.43238 -0.00086 -0.00005 9 3PZ -0.00008 1.43240 0.59027 0.00100 0.00009 10 4XX 0.04337 0.00020 -0.00006 -0.21488 -0.04254 11 4YY 0.08155 0.05559 -0.13503 0.05908 -0.37782 12 4ZZ 0.08154 -0.05569 0.13505 0.05891 -0.37783 13 4XY 0.00000 -0.04903 0.11899 -0.00009 0.00002 14 4XZ 0.00001 0.11898 0.04904 0.00013 -0.00004 15 4YZ 0.00000 0.15592 0.06426 0.00012 0.00001 16 2 H 1S -0.00343 0.17540 -0.42687 0.64660 -0.30286 17 2S -0.20535 -0.60332 1.46515 -0.58714 -0.77978 18 3PX 0.00869 0.02934 -0.07117 -0.01072 0.08699 19 3PY -0.05280 -0.05627 0.13673 -0.11204 0.01878 20 3PZ 0.00000 -0.03361 -0.01386 -0.00003 -0.00001 21 3 H 1S -0.00344 0.28126 0.36610 0.64648 -0.30287 22 2S -0.20536 -0.96655 -1.25575 -0.58672 -0.77977 23 3PX 0.00869 0.04698 0.06098 -0.01074 0.08699 24 3PY 0.02640 0.07003 0.03939 0.05603 -0.00938 25 3PZ 0.04572 0.06369 0.11261 0.09698 -0.01627 26 4 H 1S -0.00348 -0.45840 0.06129 0.64582 -0.30281 27 2S -0.20535 1.57139 -0.20987 -0.58481 -0.77971 28 3PX 0.00869 -0.07628 0.01018 -0.01085 0.08702 29 3PY 0.02640 -0.07752 -0.02140 0.05591 -0.00939 30 3PZ -0.04572 0.12466 -0.03499 -0.09683 0.01626 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 -0.00001 2 2S -0.00004 0.00000 -0.65055 0.00000 -0.00005 3 2PX -0.00002 0.00000 -0.01946 0.00000 -0.00001 4 2PY 0.01030 -0.01635 0.00000 -0.00006 0.08015 5 2PZ -0.01636 -0.01030 0.00000 -0.00003 -0.13716 6 3S 0.00012 0.00001 1.92968 0.00000 0.00018 7 3PX 0.00001 0.00000 0.68219 0.00000 0.00008 8 3PY 0.08284 -0.13155 -0.00001 0.00022 -0.34908 9 3PZ -0.13155 -0.08284 0.00000 0.00010 0.59736 10 4XX 0.00008 0.00002 -0.87790 0.00000 -0.00004 11 4YY -0.19066 0.30269 0.25681 -0.00013 0.19623 12 4ZZ 0.19056 -0.30271 0.25685 0.00013 -0.19621 13 4XY -0.27596 0.43823 -0.00001 0.00010 -0.11415 14 4XZ 0.43822 0.27597 0.00005 0.00005 0.19537 15 4YZ -0.34952 -0.22011 -0.00004 0.00007 0.38774 16 2 H 1S 0.03960 -0.06291 -0.47182 0.00018 -0.26400 17 2S 0.01473 -0.02344 -0.28016 0.00001 -0.00271 18 3PX 0.14380 -0.22832 -0.22798 -0.00008 0.17896 19 3PY 0.05474 -0.08688 -0.00653 -0.00010 0.23796 20 3PZ 0.23273 0.14655 0.00005 0.58766 -0.29844 21 3 H 1S 0.03465 0.06576 -0.47182 -0.00016 -0.25925 22 2S 0.01289 0.02449 -0.28016 -0.00002 -0.00265 23 3PX 0.12586 0.23868 -0.22797 0.00008 0.17572 24 3PY -0.23465 0.06566 0.00323 0.50888 0.14321 25 3PZ 0.08015 -0.14279 0.00568 -0.29390 -0.35252 26 4 H 1S -0.07430 -0.00286 -0.47184 -0.00002 0.52313 27 2S -0.02769 -0.00106 -0.28012 0.00000 0.00525 28 3PX -0.26960 -0.01035 -0.22801 0.00000 -0.35474 29 3PY 0.04215 0.23997 0.00326 -0.50905 0.23740 30 3PZ -0.09411 0.13400 -0.00564 -0.29389 -0.40759 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34640 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 -0.00001 -0.15527 0.00001 3 2PX 0.00000 0.00000 0.00000 0.09996 0.00001 4 2PY -0.13714 0.14150 0.10417 0.00001 0.03142 5 2PZ -0.08014 0.10416 -0.14151 -0.00003 0.01834 6 3S -0.00001 0.00001 0.00004 0.40943 0.00002 7 3PX 0.00000 0.00001 -0.00001 0.50870 0.00001 8 3PY 0.59729 0.04955 0.03649 0.00001 -0.32224 9 3PZ 0.34903 0.03649 -0.04960 -0.00002 -0.18809 10 4XX 0.00001 -0.00001 -0.00004 0.76673 0.00001 11 4YY -0.33578 0.28075 0.20668 -0.29375 -0.56753 12 4ZZ 0.33577 -0.28074 -0.20665 -0.29373 0.56754 13 4XY 0.19534 -0.47487 -0.34955 -0.00002 -0.48924 14 4XZ 0.11416 -0.34956 0.47485 0.00004 -0.28555 15 4YZ 0.22657 -0.23862 0.32416 -0.00005 0.38251 16 2 H 1S 0.45168 -0.27544 -0.20274 -0.07339 -0.00722 17 2S 0.00453 0.22000 0.16194 -0.12522 -0.13426 18 3PX -0.30628 -0.47364 -0.34863 -0.56272 -0.33416 19 3PY -0.40728 0.03121 0.02300 -0.30777 -0.08709 20 3PZ -0.17459 -0.18120 0.24623 0.00000 0.39967 21 3 H 1S -0.45442 0.31329 -0.13713 -0.07339 0.00725 22 2S -0.00454 -0.25025 0.10955 -0.12522 0.13498 23 3PX 0.30812 0.53877 -0.23584 -0.56272 0.33597 24 3PY -0.35337 -0.08839 -0.25032 0.15388 0.29671 25 3PZ -0.26913 0.09202 0.12656 0.26655 -0.27240 26 4 H 1S 0.00275 -0.03786 0.33984 -0.07338 -0.00004 27 2S 0.00002 0.03025 -0.27151 -0.12527 -0.00074 28 3PX -0.00185 -0.06514 0.58458 -0.56261 -0.00183 29 3PY -0.29798 -0.26529 -0.01006 0.15388 0.68685 30 3PZ -0.17490 -0.14822 -0.05030 -0.26654 0.39598 26 27 28 29 30 V V V V V Eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 1 1 N 1S 0.00000 -0.20401 -0.00001 0.00000 -0.43094 2 2S 0.00008 0.72562 0.00008 -0.00003 0.89695 3 2PX 0.00006 0.41188 0.00009 0.00000 -0.39009 4 2PY -0.01837 0.00002 -0.40714 0.73531 0.00002 5 2PZ 0.03146 -0.00001 0.73528 0.40714 -0.00002 6 3S 0.00003 2.02298 0.00018 -0.00004 2.56983 7 3PX 0.00001 0.40231 0.00009 0.00000 0.18346 8 3PY 0.18807 0.00003 -0.47500 0.85777 0.00000 9 3PZ -0.32222 0.00000 0.85784 0.47495 0.00001 10 4XX 0.00001 -0.69950 0.00003 0.00003 -1.34710 11 4YY 0.33131 -0.11252 0.39845 -0.71972 -1.76461 12 4ZZ -0.33126 -0.11233 -0.39848 0.71972 -1.76466 13 4XY 0.28556 0.00001 -0.43102 0.77841 0.00002 14 4XZ -0.48922 0.00005 0.77844 0.43102 -0.00004 15 4YZ 0.65540 -0.00019 0.83095 0.46017 0.00007 16 2 H 1S 0.00420 -0.41673 -0.50453 0.91110 0.42438 17 2S 0.07830 -0.45538 -0.31362 0.56631 -0.38183 18 3PX 0.19506 0.28780 0.22486 -0.40616 -0.25281 19 3PY 0.05073 -0.66570 -0.53728 0.97021 0.43628 20 3PZ 0.68474 -0.00005 -0.07377 -0.04090 0.00002 21 3 H 1S 0.00413 -0.41676 -0.53683 -0.89242 0.42436 22 2S 0.07703 -0.45540 -0.33370 -0.55470 -0.38182 23 3PX 0.19188 0.28782 0.23928 0.39785 -0.25282 24 3PY -0.62120 0.33290 0.34842 0.43747 -0.21814 25 3PZ 0.30102 0.57652 0.45895 0.84476 -0.37781 26 4 H 1S -0.00834 -0.41683 1.04114 -0.01864 0.42436 27 2S -0.15543 -0.45543 0.64719 -0.01159 -0.38181 28 3PX -0.38691 0.28788 -0.46406 0.00830 -0.25282 29 3PY 0.04717 0.33290 -0.55569 -0.06305 -0.21814 30 3PZ -0.08921 -0.57663 0.95946 -0.05933 0.37784 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 0.00000 0.45846 5 2PZ 0.00000 0.00000 -0.00001 0.00001 0.45846 6 3S -0.21145 0.45689 -0.30087 0.00000 0.00000 7 3PX 0.04941 -0.10652 0.51114 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.22065 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 0.02856 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02855 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10455 -0.27043 0.00000 17 2S 0.00179 -0.00589 0.08173 -0.20087 -0.00001 18 3PX 0.00462 -0.00939 0.01617 0.00658 0.00000 19 3PY -0.00717 0.01385 0.00863 -0.00678 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 21 3 H 1S -0.04860 0.10083 0.10456 0.13521 0.23420 22 2S 0.00179 -0.00589 0.08173 0.10044 0.17396 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 0.10455 0.13521 -0.23420 27 2S 0.00178 -0.00589 0.08173 0.10043 -0.17396 28 3PX 0.00462 -0.00939 0.01617 -0.00329 0.00570 29 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 30 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 6 7 8 9 10 6 3S 0.58857 7 3PX -0.27932 0.41438 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 -0.00001 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 -0.00459 -0.00324 0.00543 0.00000 0.00009 13 4XY 0.00000 0.00000 0.01374 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01374 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00627 0.00000 16 2 H 1S 0.07486 0.07374 -0.13016 0.00000 0.00180 17 2S -0.03264 0.06525 -0.09668 -0.00001 0.00483 18 3PX -0.01532 0.01365 0.00317 0.00000 0.00129 19 3PY 0.01215 0.00559 -0.00326 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 21 3 H 1S 0.07486 0.07374 0.06508 0.11272 0.00180 22 2S -0.03264 0.06525 0.04834 0.08372 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 0.06508 -0.11272 0.00180 27 2S -0.03263 0.06526 0.04834 -0.08372 0.00483 28 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 29 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 30 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00001 0.00054 13 4XY -0.00070 0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S 0.00398 -0.00933 -0.01684 0.00000 0.00000 17 2S 0.00425 -0.00564 -0.01251 0.00000 0.00000 18 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 19 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 21 3 H 1S -0.00600 0.00066 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 -0.00035 -0.00016 24 3PY -0.00004 0.00034 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00006 26 4 H 1S -0.00600 0.00065 0.00842 -0.01459 -0.00665 27 2S -0.00317 0.00178 0.00626 -0.01083 -0.00494 28 3PX 0.00008 -0.00009 -0.00020 0.00035 0.00016 29 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 30 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX -0.00336 -0.00091 0.00064 19 3PY 0.00995 0.00430 -0.00016 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02786 -0.04410 0.00246 0.00395 0.00641 22 2S -0.04410 -0.03341 0.00342 -0.00015 0.00476 23 3PX 0.00246 0.00342 0.00050 -0.00001 -0.00016 24 3PY -0.00753 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00021 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02787 -0.04410 0.00246 0.00395 -0.00641 27 2S -0.04410 -0.03341 0.00342 -0.00015 -0.00476 28 3PX 0.00246 0.00342 0.00050 -0.00001 0.00016 29 3PY -0.00753 -0.00405 0.00014 -0.00047 0.00023 30 3PZ 0.00021 -0.00251 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21141 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 0.00358 -0.00662 27 2S -0.04410 -0.03341 0.00342 0.00420 -0.00225 28 3PX 0.00246 0.00342 0.00050 -0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00662 0.00225 -0.00009 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00336 -0.00091 0.00064 29 3PY -0.00497 -0.00215 0.00008 0.00046 30 3PZ 0.00861 0.00373 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.63526 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 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 0.11458 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 0.08075 0.00000 17 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 18 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 19 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02604 0.01324 0.02018 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 0.01324 0.02019 0.06056 27 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 28 3PX -0.00009 0.00117 0.00108 0.00031 0.00094 29 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 30 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00000 0.41438 8 3PY 0.00000 0.00000 0.10620 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 0.06631 0.00000 0.00036 17 2S -0.02293 0.01370 0.04786 0.00000 0.00188 18 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 19 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 22 2S -0.02293 0.01370 0.01197 0.03590 0.00188 23 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 27 2S -0.02293 0.01370 0.01197 0.03590 0.00188 28 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 30 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 16 2 H 1S 0.00181 -0.00134 0.00386 0.00000 0.00000 17 2S 0.00188 -0.00213 0.00059 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 19 3PY -0.00004 -0.00006 0.00011 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00011 21 3 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 22 2S -0.00125 0.00076 0.00015 0.00044 0.00024 23 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 24 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 25 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 26 4 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 27 2S -0.00125 0.00076 0.00015 0.00044 0.00024 28 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 29 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 30 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 22 2S -0.00844 -0.01565 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 -0.00844 0.00000 0.00014 0.00013 27 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 30 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 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 0.00000 0.00027 27 2S -0.00844 -0.01564 0.00000 0.00000 0.00027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09861 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 0.79169 3 2PX 0.96721 4 2PY 0.75595 5 2PZ 0.75594 6 3S 0.90994 7 3PX 0.77850 8 3PY 0.39490 9 3PZ 0.39489 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00879 13 4XY 0.00869 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51679 17 2S 0.21969 18 3PX 0.00837 19 3PY 0.01165 20 3PZ 0.00448 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 0.21971 28 3PX 0.00837 29 3PY 0.00627 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239010 4 H 0.239014 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): = 76.7964 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= -12.0179 YY= -6.1592 ZZ= -6.1590 XY= 1.3702 XZ= -0.0178 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9059 YY= 1.9529 ZZ= 1.9531 XY= 1.3702 XZ= -0.0178 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.3766 YYY= -14.4815 ZZZ= 0.1795 XYY= 7.3626 XXY= -8.9188 XXZ= 0.1166 XZZ= 6.3458 YZZ= -3.8018 YYZ= 0.0596 XYZ= -0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.3997 YYYY= -32.3514 ZZZZ= -9.7197 XXXY= 21.8011 XXXZ= -0.2853 YYYX= 15.2573 YYYZ= 0.1404 ZZZX= -0.1850 ZZZY= 0.1108 XXYY= -16.3132 XXZZ= -9.6955 YYZZ= -5.4901 XXYZ= 0.0865 YYXZ= -0.0713 ZZXY= 4.3347 N-N= 1.189446614052D+01 E-N=-1.556684625503D+02 KE= 5.604582111863D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305680 21.960789 2 O -0.844655 1.812566 3 O -0.450305 1.310097 4 O -0.450291 1.310120 5 O -0.253172 1.629338 6 V 0.079852 1.024145 7 V 0.169225 1.055074 8 V 0.169228 1.055071 9 V 0.678501 1.653209 10 V 0.678530 1.653227 11 V 0.714370 2.707937 12 V 0.875550 2.900613 13 V 0.875556 2.900605 14 V 0.885520 2.592066 15 V 1.133711 2.047998 16 V 1.418775 2.413196 17 V 1.418804 2.413223 18 V 1.830524 2.869842 19 V 2.093763 2.922617 20 V 2.242158 3.247996 21 V 2.242229 3.248045 22 V 2.346397 3.392900 23 V 2.346427 3.392916 24 V 2.792533 3.726732 25 V 2.950669 3.924503 26 V 2.950715 3.924565 27 V 3.198526 5.751741 28 V 3.428924 5.351874 29 V 3.428971 5.351929 30 V 3.904616 8.821227 Total kinetic energy from orbitals= 5.604582111863D+01 1|1|UNPC-CHWS-LAP65|SP|RB3LYP|6-31G(d,p)|H3N1|AMH110|21-Feb-2013|0||# b3lyp/6-31g(d,p) nosymm geom=connectivity pop=full||NH3 energy||0,1|N, 0,-1.011611,0.742124,-0.00972|H,0,-0.614181,-0.195056,-0.009682|H,0,-0 .614163,1.21068,0.801918|H,0,-0.614211,1.210735,-0.821375||Version=EM6 4W-G09RevC.01|HF=-56.5577686|RMSD=3.791e-010|Dipole=0.7264294,-0.00000 59,-0.0000002|Quadrupole=-2.9039539,1.4519045,1.4520494,1.0187412,-0.0 132628,-0.000133|PG=C01 [X(H3N1)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 17:11:33 2013.