Entering Link 1 = C:\G09W\l1.exe PID= 392. 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 11-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\abc08\Desktop\3rdyearlab\module2\nh3\alexcook_nh3_MO.chk ------------------------------------------------- # hf/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=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; --------------- alexcook_nh3_MO --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.02796 0.23645 -0.00006 H 0.39157 -0.69581 0.00007 H 0.39158 0.70269 -0.80735 H 0.3916 0.7026 0.80734 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.027960 0.236451 -0.000061 2 1 0 0.391565 -0.695809 0.000072 3 1 0 0.391582 0.702690 -0.807351 4 1 0 0.391596 0.702600 0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 0.000000 4 H 1.000711 1.614691 1.614691 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): 307.6874467 307.6241649 192.3202634 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 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 12.0883624116 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= 205 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= 205 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=949573. SCF Done: E(RHF) = -56.1955445443 A.U. after 10 cycles Convg = 0.2452D-08 -V/T = 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63844 3.83422 3.83423 4.33650 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 1 1 N 1S 0.99502 -0.19936 0.00000 0.00001 0.06214 2 2S 0.02478 0.40842 0.00000 -0.00002 -0.14303 3 2PX 0.00167 0.07885 0.00000 0.00000 0.55504 4 2PY 0.00000 0.00000 0.40415 0.23329 -0.00001 5 2PZ 0.00000 0.00000 -0.23329 0.40415 -0.00001 6 3S -0.00155 0.41544 0.00000 -0.00002 -0.27737 7 3PX -0.00078 0.03846 0.00000 0.00000 0.48030 8 3PY 0.00000 0.00000 0.22146 0.12785 -0.00001 9 3PZ 0.00000 0.00000 -0.12784 0.22148 0.00000 10 4XX -0.00320 -0.00490 0.00000 0.00000 0.02674 11 4YY -0.00314 -0.00110 -0.01429 -0.00825 -0.00617 12 4ZZ -0.00314 -0.00110 0.01429 0.00825 -0.00618 13 4XY 0.00000 0.00000 0.02681 0.01547 0.00000 14 4XZ 0.00000 0.00000 -0.01548 0.02681 0.00000 15 4YZ 0.00000 0.00000 -0.00953 0.01651 0.00000 16 2 H 1S 0.00003 0.14577 -0.24464 -0.14120 0.06419 17 2S 0.00048 0.01757 -0.15812 -0.09129 0.05008 18 3PX 0.00012 -0.00548 0.00748 0.00432 0.01399 19 3PY -0.00032 0.01905 -0.01137 -0.00656 0.00719 20 3PZ 0.00000 0.00000 -0.00581 0.01008 0.00000 21 3 H 1S 0.00003 0.14577 0.24462 -0.14124 0.06419 22 2S 0.00048 0.01757 0.15811 -0.09131 0.05008 23 3PX 0.00012 -0.00548 -0.00748 0.00432 0.01399 24 3PY 0.00016 -0.00953 -0.00065 0.01201 -0.00360 25 3PZ -0.00028 0.01650 0.01276 -0.00065 0.00623 26 4 H 1S 0.00003 0.14576 0.00002 0.28247 0.06418 27 2S 0.00048 0.01757 0.00001 0.18263 0.05007 28 3PX 0.00012 -0.00548 0.00000 -0.00864 0.01399 29 3PY 0.00016 -0.00953 0.01008 -0.00657 -0.00360 30 3PZ 0.00028 -0.01650 -0.00582 -0.01137 -0.00623 6 7 8 9 10 V V V V V Eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 1 1 N 1S -0.12603 -0.00001 0.00000 0.00002 0.00000 2 2S 0.09887 0.00001 0.00000 0.00006 0.00000 3 2PX 0.13945 0.00001 0.00000 0.00009 0.00000 4 2PY 0.00002 -0.16561 0.28690 -0.17906 -0.31023 5 2PZ 0.00003 -0.28690 -0.16561 -0.31020 0.17908 6 3S 2.02032 0.00020 0.00000 -0.00028 0.00000 7 3PX 0.48489 0.00003 0.00001 -0.00018 0.00001 8 3PY 0.00006 -0.57439 0.99520 0.59180 1.02566 9 3PZ 0.00011 -0.99505 -0.57447 1.02520 -0.59207 10 4XX -0.04099 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04024 0.00281 -0.00487 0.05706 0.09876 12 4ZZ -0.04024 -0.00281 0.00487 -0.05698 -0.09876 13 4XY 0.00000 -0.01136 0.01970 -0.03891 -0.06742 14 4XZ 0.00000 -0.01969 -0.01137 -0.06740 0.03892 15 4YZ 0.00000 -0.00562 -0.00325 -0.11406 0.06583 16 2 H 1S -0.02567 -0.02272 0.03930 0.38249 0.66241 17 2S -0.98879 -0.91118 1.57850 -0.01970 -0.03361 18 3PX -0.00082 0.00087 -0.00151 0.00709 0.01230 19 3PY -0.00036 -0.00720 0.01248 0.00392 0.00684 20 3PZ 0.00000 -0.00312 -0.00180 0.04293 -0.02480 21 3 H 1S -0.02567 -0.02272 -0.03930 0.38259 -0.66235 22 2S -0.98879 -0.91143 -1.57836 -0.01970 0.03361 23 3PX -0.00082 0.00087 0.00151 0.00709 -0.01230 24 3PY 0.00018 0.00090 0.00780 0.03521 0.02490 25 3PZ -0.00031 -0.00780 -0.00990 0.02486 0.00648 26 4 H 1S -0.02566 0.04542 0.00000 -0.76476 -0.00006 27 2S -0.98884 1.82240 -0.00015 0.03940 0.00000 28 3PX -0.00082 -0.00175 0.00000 -0.01419 0.00000 29 3PY 0.00018 -0.00720 0.00311 0.00394 0.04294 30 3PZ 0.00032 -0.01247 -0.00180 0.00684 -0.02479 11 12 13 14 15 V V V V V Eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 1 1 N 1S -0.00837 0.07275 0.00013 0.00000 -0.08288 2 2S 0.20215 -0.57846 -0.00086 0.00000 -1.53525 3 2PX -0.95404 -0.15326 -0.00026 -0.00001 -0.18299 4 2PY -0.00002 -0.00072 0.44168 -0.76511 0.00001 5 2PZ -0.00005 -0.00125 0.76515 0.44166 0.00001 6 3S -0.05738 0.80901 0.00109 0.00000 4.11727 7 3PX 1.10828 0.00400 -0.00004 0.00002 0.73369 8 3PY 0.00007 0.00112 -0.74231 1.28597 0.00008 9 3PZ 0.00015 0.00194 -1.28595 -0.74232 0.00016 10 4XX 0.06842 -0.23987 -0.00040 0.00000 -0.10588 11 4YY 0.09720 0.10102 0.09405 -0.16258 -0.38509 12 4ZZ 0.09718 0.10129 -0.09365 0.16258 -0.38509 13 4XY 0.00000 0.00015 -0.07414 0.12850 -0.00004 14 4XZ -0.00001 0.00026 -0.12845 -0.07418 -0.00007 15 4YZ -0.00002 0.00027 -0.18773 -0.10836 0.00000 16 2 H 1S -0.07166 0.63751 0.22013 -0.37949 -0.26585 17 2S -0.10151 -0.51525 -0.74167 1.28347 -0.82614 18 3PX -0.00130 -0.01134 0.04625 -0.08018 0.07246 19 3PY -0.05343 -0.13579 -0.09601 0.16597 0.00265 20 3PZ 0.00001 -0.00007 0.04642 0.02676 -0.00001 21 3 H 1S -0.07166 0.63751 0.22018 0.37946 -0.26585 22 2S -0.10151 -0.51525 -0.74187 -1.28336 -0.82614 23 3PX -0.00130 -0.01134 0.04627 0.08018 0.07246 24 3PY 0.02672 0.06784 0.08821 0.05979 -0.00133 25 3PZ -0.04627 -0.11763 -0.05996 -0.15710 0.00229 26 4 H 1S -0.07177 0.63881 -0.43707 0.00003 -0.26608 27 2S -0.10155 -0.51885 1.48114 -0.00012 -0.82593 28 3PX -0.00129 -0.01109 -0.09259 0.00001 0.07241 29 3PY 0.02672 0.06812 -0.09569 -0.04641 -0.00132 30 3PZ 0.04627 0.11799 -0.16573 0.02681 -0.00229 16 17 18 19 20 V V V V V Eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 1 1 N 1S 0.00000 -0.00001 -0.07022 0.00000 0.00000 2 2S 0.00000 -0.00008 -0.58527 0.00000 0.00000 3 2PX 0.00000 -0.00002 0.00617 0.00000 0.00000 4 2PY -0.02477 -0.01430 -0.00002 -0.00009 -0.10445 5 2PZ 0.01430 -0.02477 -0.00004 0.00005 0.06030 6 3S 0.00000 0.00023 1.85042 0.00000 0.00000 7 3PX 0.00000 0.00001 0.62236 0.00000 0.00001 8 3PY -0.11772 -0.06794 0.00004 0.00050 0.63621 9 3PZ 0.06795 -0.11769 0.00007 -0.00029 -0.36726 10 4XX 0.00001 0.00013 -0.88362 0.00000 0.00000 11 4YY 0.28702 0.16556 0.24858 -0.00030 -0.30383 12 4ZZ -0.28703 -0.16575 0.24855 0.00030 0.30382 13 4XY 0.45989 0.26553 0.00004 0.00022 0.13896 14 4XZ -0.26547 0.45999 0.00004 -0.00013 -0.08022 15 4YZ 0.19132 -0.33137 -0.00004 -0.00020 -0.20252 16 2 H 1S -0.06506 -0.03759 -0.47628 0.00043 0.44108 17 2S -0.01450 -0.00840 -0.25594 0.00005 0.05982 18 3PX -0.24725 -0.14269 -0.24509 -0.00023 -0.35216 19 3PY -0.08079 -0.04656 0.01038 -0.00021 -0.38376 20 3PZ -0.13271 0.22983 0.00009 0.58830 0.20113 21 3 H 1S 0.06506 -0.03760 -0.47628 -0.00043 -0.44104 22 2S 0.01450 -0.00841 -0.25594 -0.00005 -0.05981 23 3PX 0.24723 -0.14273 -0.24509 0.00023 0.35212 24 3PY 0.07457 0.22231 -0.00511 -0.50959 -0.36610 25 3PZ 0.13634 0.07457 0.00903 -0.29397 0.23174 26 4 H 1S 0.00001 0.07508 -0.47630 0.00000 -0.00004 27 2S 0.00000 0.01670 -0.25592 0.00000 -0.00001 28 3PX 0.00002 0.28558 -0.24501 0.00001 0.00003 29 3PY 0.22985 -0.04667 -0.00520 0.50922 -0.34960 30 3PZ -0.13271 -0.08079 -0.00901 -0.29400 0.20180 21 22 23 24 25 V V V V V Eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 1 1 N 1S 0.00000 -0.00001 0.00000 0.00605 0.00000 2 2S -0.00005 -0.00001 0.00000 -0.10448 0.00021 3 2PX 0.00000 0.00004 0.00000 0.13896 0.00021 4 2PY -0.06029 0.10356 -0.17944 -0.00003 -0.00802 5 2PZ -0.10444 0.17940 0.10358 -0.00005 -0.01389 6 3S 0.00005 0.00015 0.00000 0.29781 0.00010 7 3PX 0.00000 0.00009 0.00000 0.45829 0.00013 8 3PY 0.36708 -0.01992 0.03458 0.00005 -0.20131 9 3PZ 0.63591 -0.03451 -0.01996 0.00009 -0.34874 10 4XX -0.00003 0.00008 0.00001 0.76709 0.00025 11 4YY -0.17537 0.19582 -0.33939 -0.28760 -0.32731 12 4ZZ 0.17541 -0.19595 0.33938 -0.28777 0.32736 13 4XY 0.08019 -0.31574 0.54702 0.00014 -0.30241 14 4XZ 0.13892 -0.54698 -0.31577 0.00026 -0.52385 15 4YZ 0.35084 -0.39182 -0.22621 -0.00017 0.65479 16 2 H 1S 0.25455 -0.19785 0.34270 -0.04392 -0.00983 17 2S 0.03439 0.12312 -0.21329 -0.10796 -0.10078 18 3PX -0.20322 -0.28132 0.48721 -0.56631 -0.19405 19 3PY -0.22160 0.04902 -0.08509 -0.30018 -0.07627 20 3PZ -0.34920 -0.22985 -0.13282 -0.00016 0.69566 21 3 H 1S 0.25462 -0.19791 -0.34267 -0.04392 -0.00984 22 2S 0.03440 0.12315 0.21327 -0.10796 -0.10081 23 3PX -0.20327 -0.28140 -0.48717 -0.56631 -0.19409 24 3PY -0.19156 -0.22355 0.07252 0.14996 0.64056 25 3PZ -0.36655 -0.07245 0.14011 -0.26005 0.28173 26 4 H 1S -0.50919 0.39564 -0.00003 -0.04399 0.01955 27 2S -0.06882 -0.24634 0.00002 -0.10790 0.20129 28 3PX 0.40655 0.56248 -0.00004 -0.56660 0.38789 29 3PY -0.22158 0.04913 0.22976 0.15007 -0.07592 30 3PZ -0.38385 0.08506 -0.13266 0.25992 -0.13138 26 27 28 29 30 V V V V V Eigenvalues -- 3.33766 3.63844 3.83422 3.83423 4.33650 1 1 N 1S 0.00000 -0.19748 0.00000 -0.00011 -0.43377 2 2S 0.00000 0.84091 0.00000 0.00060 0.86285 3 2PX 0.00000 0.42463 0.00001 0.00019 -0.39758 4 2PY -0.01370 0.00019 0.81979 -0.47321 0.00005 5 2PZ 0.00791 0.00034 -0.47333 -0.81957 0.00008 6 3S 0.00000 1.93572 0.00000 0.00092 2.56466 7 3PX 0.00000 0.34394 0.00001 0.00010 0.17237 8 3PY -0.34867 0.00030 0.80272 -0.46335 0.00003 9 3PZ 0.20127 0.00053 -0.46347 -0.80249 0.00005 10 4XX -0.00001 -0.74371 0.00002 -0.00046 -1.31397 11 4YY -0.56723 -0.07529 -0.76360 0.44093 -1.80182 12 4ZZ 0.56724 -0.07528 0.76359 -0.44124 -1.80151 13 4XY -0.52379 0.00030 0.71562 -0.41303 0.00000 14 4XZ 0.30235 0.00051 -0.41320 -0.71538 0.00001 15 4YZ -0.37810 0.00001 -0.50908 -0.88211 0.00031 16 2 H 1S -0.01693 -0.45672 0.96409 -0.55679 0.47936 17 2S -0.17430 -0.42714 0.52232 -0.30171 -0.39209 18 3PX -0.33608 0.28556 -0.37816 0.21857 -0.25013 19 3PY -0.13156 -0.67903 0.98098 -0.56660 0.45788 20 3PZ -0.40162 -0.00016 0.01535 0.02693 0.00004 21 3 H 1S 0.01693 -0.45672 -0.96412 -0.55675 0.47936 22 2S 0.17429 -0.42714 -0.52234 -0.30168 -0.39209 23 3PX 0.33606 0.28557 0.37819 0.21857 -0.25014 24 3PY 0.28211 0.33938 0.47721 0.30659 -0.22890 25 3PZ 0.31479 -0.58814 -0.85724 -0.47719 0.39655 26 4 H 1S 0.00000 -0.45733 0.00003 1.11294 0.47902 27 2S 0.00001 -0.42760 0.00001 0.60285 -0.39205 28 3PX 0.00004 0.28563 -0.00001 -0.43669 -0.24998 29 3PY 0.69555 0.33986 -0.02702 -0.56622 -0.22885 30 3PZ -0.40159 0.58866 0.01557 -0.98072 -0.39638 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06734 2 2S -0.13130 0.37576 3 2PX 0.04087 -0.09429 0.62858 4 2PY 0.00000 0.00000 -0.00001 0.43552 5 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.43552 6 3S -0.20320 0.41861 -0.24239 0.00000 -0.00001 7 3PX 0.04280 -0.10602 0.53924 -0.00001 -0.00001 8 3PY 0.00000 0.00000 -0.00001 0.23866 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.23867 10 4XX -0.00110 -0.01181 0.02890 0.00000 0.00000 11 4YY -0.00659 0.00071 -0.00704 -0.01540 0.00000 12 4ZZ -0.00659 0.00071 -0.00704 0.01540 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02889 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02889 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01779 16 2 H 1S -0.05008 0.10071 0.09424 -0.26363 0.00001 17 2S 0.00018 0.00005 0.05836 -0.17041 -0.00001 18 3PX 0.00416 -0.00848 0.01467 0.00806 0.00000 19 3PY -0.00735 0.01349 0.01099 -0.01225 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01086 21 3 H 1S -0.05008 0.10071 0.09425 0.13182 -0.22830 22 2S 0.00018 0.00005 0.05836 0.08519 -0.14758 23 3PX 0.00416 -0.00848 0.01467 -0.00403 0.00698 24 3PY 0.00367 -0.00675 -0.00549 0.00508 0.01001 25 3PZ -0.00636 0.01168 0.00951 0.01001 -0.00647 26 4 H 1S -0.05007 0.10069 0.09423 0.13181 0.22831 27 2S 0.00018 0.00005 0.05835 0.08522 0.14761 28 3PX 0.00416 -0.00848 0.01467 -0.00403 -0.00698 29 3PY 0.00367 -0.00674 -0.00549 0.00508 -0.01001 30 3PZ 0.00636 -0.01168 -0.00951 -0.01001 -0.00648 6 7 8 9 10 6 3S 0.49905 7 3PX -0.23448 0.46434 8 3PY 0.00000 -0.00001 0.13078 9 3PZ 0.00000 0.00000 0.00001 0.13079 10 4XX -0.01890 0.02531 0.00000 0.00000 0.00150 11 4YY 0.00252 -0.00601 -0.00844 0.00000 -0.00030 12 4ZZ 0.00252 -0.00601 0.00844 0.00000 -0.00030 13 4XY 0.00000 0.00000 0.01583 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01583 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00975 0.00000 16 2 H 1S 0.08551 0.07287 -0.14446 0.00000 0.00200 17 2S -0.01318 0.04945 -0.09338 -0.00001 0.00250 18 3PX -0.01232 0.01302 0.00442 0.00000 0.00080 19 3PY 0.01184 0.00837 -0.00672 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00595 0.00000 21 3 H 1S 0.08551 0.07288 0.07223 -0.12511 0.00200 22 2S -0.01318 0.04945 0.04668 -0.08087 0.00250 23 3PX -0.01232 0.01302 -0.00221 0.00383 0.00080 24 3PY -0.00592 -0.00419 0.00278 0.00549 -0.00010 25 3PZ 0.01026 0.00725 0.00549 -0.00355 0.00017 26 4 H 1S 0.08549 0.07286 0.07224 0.12512 0.00200 27 2S -0.01318 0.04945 0.04670 0.08089 0.00250 28 3PX -0.01232 0.01302 -0.00221 -0.00383 0.00080 29 3PY -0.00592 -0.00419 0.00278 -0.00548 -0.00010 30 3PZ -0.01026 -0.00725 -0.00548 -0.00355 -0.00017 11 12 13 14 15 11 4YY 0.00064 12 4ZZ -0.00045 0.00064 13 4XY -0.00102 0.00102 0.00192 14 4XZ 0.00000 0.00000 0.00000 0.00192 15 4YZ 0.00000 0.00000 0.00000 0.00118 0.00073 16 2 H 1S 0.00821 -0.01044 -0.01749 0.00000 0.00000 17 2S 0.00537 -0.00669 -0.01130 0.00000 0.00000 18 3PX -0.00045 0.00012 0.00053 0.00000 0.00000 19 3PY 0.00030 -0.00056 -0.00081 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00072 0.00044 21 3 H 1S -0.00577 0.00354 0.00874 -0.01514 -0.00932 22 2S -0.00367 0.00235 0.00565 -0.00979 -0.00603 23 3PX -0.00002 -0.00030 -0.00027 0.00046 0.00029 24 3PY -0.00012 0.00024 0.00034 0.00066 0.00041 25 3PZ -0.00047 0.00024 0.00066 -0.00043 -0.00026 26 4 H 1S -0.00578 0.00355 0.00874 0.01514 0.00933 27 2S -0.00367 0.00236 0.00565 0.00979 0.00603 28 3PX -0.00002 -0.00030 -0.00027 -0.00046 -0.00029 29 3PY -0.00012 0.00024 0.00034 -0.00066 -0.00041 30 3PZ 0.00047 -0.00024 -0.00066 -0.00043 -0.00026 16 17 18 19 20 16 2 H 1S 0.21031 17 2S 0.11470 0.07231 18 3PX -0.00468 -0.00195 0.00060 19 3PY 0.01390 0.00618 -0.00023 0.00117 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 21 3 H 1S -0.02906 -0.04002 0.00264 0.00277 -0.00569 22 2S -0.04002 -0.02770 0.00279 -0.00101 -0.00368 23 3PX 0.00264 0.00279 0.00038 0.00011 0.00017 24 3PY -0.00631 -0.00268 0.00010 -0.00056 0.00025 25 3PZ -0.00045 -0.00271 0.00018 0.00044 -0.00016 26 4 H 1S -0.02905 -0.04003 0.00264 0.00277 0.00569 27 2S -0.04003 -0.02772 0.00279 -0.00101 0.00368 28 3PX 0.00264 0.00279 0.00038 0.00011 -0.00017 29 3PY -0.00631 -0.00268 0.00010 -0.00056 -0.00025 30 3PZ 0.00045 0.00271 -0.00018 -0.00044 -0.00016 21 22 23 24 25 21 3 H 1S 0.21031 22 2S 0.11470 0.07231 23 3PX -0.00468 -0.00195 0.00060 24 3PY -0.00695 -0.00309 0.00012 0.00050 25 3PZ 0.01203 0.00535 -0.00020 -0.00039 0.00095 26 4 H 1S -0.02905 -0.04003 0.00264 0.00355 0.00525 27 2S -0.04003 -0.02772 0.00279 0.00369 0.00097 28 3PX 0.00264 0.00279 0.00038 -0.00020 0.00000 29 3PY 0.00355 0.00369 -0.00020 0.00004 -0.00009 30 3PZ -0.00524 -0.00097 0.00000 0.00009 -0.00076 26 27 28 29 30 26 4 H 1S 0.21030 27 2S 0.11472 0.07234 28 3PX -0.00468 -0.00195 0.00060 29 3PY -0.00695 -0.00309 0.00012 0.00050 30 3PZ -0.01203 -0.00536 0.00020 0.00039 0.00095 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06734 2 2S -0.02918 0.37576 3 2PX 0.00000 0.00000 0.62858 4 2PY 0.00000 0.00000 0.00000 0.43552 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43552 6 3S -0.03492 0.32464 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.28002 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12393 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12394 10 4XX -0.00006 -0.00751 0.00000 0.00000 0.00000 11 4YY -0.00033 0.00045 0.00000 0.00000 0.00000 12 4ZZ -0.00033 0.00045 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 -0.00183 0.02720 0.01148 0.08235 0.00000 17 2S 0.00001 0.00002 0.00413 0.03093 0.00000 18 3PX -0.00009 0.00102 0.00124 0.00149 0.00000 19 3PY -0.00039 0.00417 0.00203 0.00389 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00170 21 3 H 1S -0.00183 0.02720 0.01148 0.02059 0.06175 22 2S 0.00001 0.00002 0.00413 0.00773 0.02319 23 3PX -0.00009 0.00102 0.00124 0.00037 0.00112 24 3PY -0.00010 0.00104 0.00051 0.00019 0.00205 25 3PZ -0.00029 0.00313 0.00152 0.00205 0.00129 26 4 H 1S -0.00183 0.02719 0.01148 0.02058 0.06175 27 2S 0.00001 0.00002 0.00413 0.00773 0.02320 28 3PX -0.00009 0.00102 0.00124 0.00037 0.00112 29 3PY -0.00010 0.00104 0.00051 0.00019 0.00205 30 3PZ -0.00029 0.00313 0.00152 0.00205 0.00129 6 7 8 9 10 6 3S 0.49905 7 3PX 0.00000 0.46434 8 3PY 0.00000 0.00000 0.13078 9 3PZ 0.00000 0.00000 0.00000 0.13079 10 4XX -0.01267 0.00000 0.00000 0.00000 0.00150 11 4YY 0.00169 0.00000 0.00000 0.00000 -0.00010 12 4ZZ 0.00169 0.00000 0.00000 0.00000 -0.00010 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 0.03539 0.01470 0.07473 0.00000 0.00040 17 2S -0.00937 0.00961 0.04651 0.00000 0.00099 18 3PX 0.00096 0.00267 0.00047 0.00000 0.00005 19 3PY 0.00237 0.00089 0.00017 0.00000 0.00005 20 3PZ 0.00000 0.00000 0.00000 0.00147 0.00000 21 3 H 1S 0.03539 0.01470 0.01869 0.05604 0.00040 22 2S -0.00937 0.00961 0.01163 0.03489 0.00099 23 3PX 0.00096 0.00267 0.00012 0.00035 0.00005 24 3PY 0.00059 0.00022 0.00050 0.00065 0.00001 25 3PZ 0.00177 0.00067 0.00065 -0.00015 0.00003 26 4 H 1S 0.03538 0.01470 0.01868 0.05605 0.00040 27 2S -0.00937 0.00961 0.01163 0.03490 0.00099 28 3PX 0.00096 0.00267 0.00012 0.00035 0.00005 29 3PY 0.00059 0.00022 0.00050 0.00065 0.00001 30 3PZ 0.00177 0.00067 0.00065 -0.00015 0.00003 11 12 13 14 15 11 4YY 0.00064 12 4ZZ -0.00015 0.00064 13 4XY 0.00000 0.00000 0.00192 14 4XZ 0.00000 0.00000 0.00000 0.00192 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 16 2 H 1S 0.00390 -0.00156 0.00384 0.00000 0.00000 17 2S 0.00241 -0.00257 0.00049 0.00000 0.00000 18 3PX 0.00012 -0.00001 -0.00010 0.00000 0.00000 19 3PY 0.00010 -0.00008 0.00020 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00009 -0.00015 21 3 H 1S -0.00134 0.00140 0.00096 0.00288 0.00228 22 2S -0.00147 0.00102 0.00012 0.00037 0.00029 23 3PX 0.00000 0.00007 -0.00003 -0.00008 0.00005 24 3PY -0.00001 -0.00007 0.00001 0.00011 -0.00003 25 3PZ -0.00011 0.00004 0.00011 0.00007 0.00005 26 4 H 1S -0.00134 0.00140 0.00096 0.00288 0.00228 27 2S -0.00147 0.00102 0.00012 0.00037 0.00029 28 3PX 0.00000 0.00007 -0.00003 -0.00008 0.00005 29 3PY -0.00001 -0.00007 0.00001 0.00011 -0.00003 30 3PZ -0.00011 0.00004 0.00011 0.00007 0.00005 16 17 18 19 20 16 2 H 1S 0.21031 17 2S 0.07550 0.07231 18 3PX 0.00000 0.00000 0.00060 19 3PY 0.00000 0.00000 0.00000 0.00117 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 21 3 H 1S -0.00104 -0.00776 0.00000 0.00010 0.00012 22 2S -0.00776 -0.01307 0.00000 -0.00011 0.00022 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00023 0.00028 0.00000 0.00002 0.00001 25 3PZ -0.00001 -0.00016 0.00000 0.00001 0.00000 26 4 H 1S -0.00104 -0.00776 0.00000 0.00010 0.00012 27 2S -0.00776 -0.01308 0.00000 -0.00011 0.00022 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00023 0.00028 0.00000 0.00002 0.00001 30 3PZ -0.00001 -0.00016 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21031 22 2S 0.07550 0.07231 23 3PX 0.00000 0.00000 0.00060 24 3PY 0.00000 0.00000 0.00000 0.00050 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00095 26 4 H 1S -0.00104 -0.00776 0.00000 0.00000 0.00022 27 2S -0.00776 -0.01308 0.00000 0.00000 0.00012 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 0.00022 0.00012 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21030 27 2S 0.07552 0.07234 28 3PX 0.00000 0.00000 0.00060 29 3PY 0.00000 0.00000 0.00000 0.00050 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00095 Gross orbital populations: 1 1 1 N 1S 1.99563 2 2S 0.76183 3 2PX 0.96525 4 2PY 0.73999 5 2PZ 0.73998 6 3S 0.86751 7 3PX 0.82796 8 3PY 0.43974 9 3PZ 0.43976 10 4XX -0.01449 11 4YY 0.00288 12 4ZZ 0.00288 13 4XY 0.00871 14 4XZ 0.00871 15 4YZ 0.00584 16 2 H 1S 0.51926 17 2S 0.18954 18 3PX 0.00843 19 3PY 0.01462 20 3PZ 0.00408 21 3 H 1S 0.51926 22 2S 0.18954 23 3PX 0.00843 24 3PY 0.00672 25 3PZ 0.01198 26 4 H 1S 0.51924 27 2S 0.18959 28 3PX 0.00843 29 3PY 0.00672 30 3PZ 0.01198 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358078 0.358070 2 H 0.358078 0.435673 -0.028904 -0.028922 3 H 0.358078 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken atomic charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 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): = 28.1168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= 0.0001 Z= 0.0002 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3175 YY= -6.0273 ZZ= -6.0278 XY= 0.4348 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5266 YY= 0.7636 ZZ= 0.7631 XY= 0.4348 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8367 YYY= -5.1540 ZZZ= 0.0008 XYY= 0.1920 XXY= -1.9667 XXZ= 0.0004 XZZ= 0.0890 YZZ= -0.5471 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5974 YYYY= -11.9975 ZZZZ= -9.1450 XXXY= -0.4344 XXXZ= -0.0001 YYYX= -0.3578 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -3.5186 XXZZ= -3.0535 YYZZ= -2.9699 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.4663 N-N= 1.208836241159D+01 E-N=-1.559889563884D+02 KE= 5.610845397971D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.533752 22.080797 2 O -1.139622 1.786659 3 O -0.626001 1.302203 4 O -0.625930 1.302178 5 O -0.418351 1.582389 6 V 0.224341 0.881389 7 V 0.325882 0.857371 8 V 0.325892 0.857307 9 V 0.894430 1.657656 10 V 0.894504 1.657688 11 V 0.963195 2.679192 12 V 1.159371 2.629311 13 V 1.165167 3.008662 14 V 1.165204 3.008692 15 V 1.345506 2.043999 16 V 1.696305 2.424481 17 V 1.696383 2.424552 18 V 2.168472 2.921117 19 V 2.400315 2.928734 20 V 2.556247 3.213251 21 V 2.556349 3.213362 22 V 2.726403 3.491168 23 V 2.726576 3.491374 24 V 3.101998 3.721516 25 V 3.337586 3.980607 26 V 3.337662 3.980695 27 V 3.638445 5.898669 28 V 3.834222 5.564455 29 V 3.834226 5.564043 30 V 4.336501 8.862374 Total kinetic energy from orbitals= 5.610845397971D+01 1|1|UNPC-CHWS-LAP78|SP|RHF|6-31G(d,p)|H3N1|ABC08|11-Oct-2012|0||# hf/6 -31g(d,p) nosymm geom=connectivity pop=full||alexcook_nh3_MO||0,1|N,0, 0.0279598,0.23645134,-0.00006113|H,0,0.39156504,-0.6958085,0.00007228| H,0,0.39158211,0.70269017,-0.80735128|H,0,0.39159595,0.70260026,0.8073 4013||Version=EM64W-G09RevC.01|HF=-56.1955445|RMSD=2.452e-009|Dipole=0 .7233361,0.0000313,0.0000695|Quadrupole=-1.1350264,0.5677024,0.5673239 ,0.323293,0.0000285,-0.0002725|PG=C01 [X(H3N1)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 17:55:45 2012.