Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\mwb11\3rdyearlab\NH3optmisation631gdpnosymmENERGY3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine pop=full scf =conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.90054 -0.37705 0.00001 H -0.5031 -1.31423 0. H -0.50308 0.09154 0.81162 H -0.50312 0.09154 -0.81162 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.900543 -0.377053 0.000008 2 1 0 -0.503095 -1.314231 -0.000004 3 1 0 -0.503078 0.091539 0.811617 4 1 0 -0.503119 0.091536 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623243 0.000000 4 H 1.017970 1.623238 1.623238 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): 293.7317532 293.7299548 190.3122202 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945389307 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687231 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79257 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 3.42897 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 -0.16191 3 2PX 0.00146 0.10802 0.00001 0.00001 0.55313 4 2PY 0.00000 0.00000 0.37516 -0.29747 0.00000 5 2PZ 0.00000 0.00000 0.29747 0.37516 -0.00001 6 3S 0.00385 0.41232 0.00000 0.00000 -0.35251 7 3PX -0.00028 0.04823 0.00000 0.00000 0.45261 8 3PY 0.00000 0.00000 0.18056 -0.14317 0.00000 9 3PZ 0.00000 0.00000 0.14317 0.18056 -0.00001 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.00923 0.00732 -0.00275 12 4ZZ -0.00795 -0.00785 0.00923 -0.00732 -0.00275 13 4XY 0.00000 0.00000 0.02337 -0.01853 0.00000 14 4XZ 0.00000 0.00000 0.01853 0.02337 0.00000 15 4YZ 0.00000 0.00000 0.00845 0.01066 0.00000 16 2 H 1S 0.00011 0.14703 -0.22129 0.17547 0.06580 17 2S -0.00042 0.02021 -0.16437 0.13034 0.06993 18 3PX 0.00007 -0.00522 0.00539 -0.00427 0.01563 19 3PY -0.00024 0.01834 -0.00555 0.00440 0.00422 20 3PZ 0.00000 0.00000 0.00814 0.01027 0.00000 21 3 H 1S 0.00011 0.14703 0.26261 0.10391 0.06580 22 2S -0.00042 0.02021 0.19506 0.07718 0.06993 23 3PX 0.00007 -0.00522 -0.00639 -0.00253 0.01563 24 3PY 0.00012 -0.00917 0.00088 -0.01186 -0.00211 25 3PZ 0.00021 -0.01588 -0.00811 0.00384 -0.00365 26 4 H 1S 0.00011 0.14703 -0.04131 -0.27938 0.06580 27 2S -0.00042 0.02021 -0.03069 -0.20752 0.06993 28 3PX 0.00007 -0.00522 0.00101 0.00680 0.01563 29 3PY 0.00012 -0.00917 0.01175 0.00184 -0.00211 30 3PZ -0.00021 0.01588 0.00559 -0.00702 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 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 0.19607 0.00000 0.00001 0.00000 -0.00001 4 2PY 0.00000 0.39632 -0.12634 0.17043 -0.30153 5 2PZ 0.00000 0.12634 0.39632 -0.30153 -0.17043 6 3S 1.81056 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.47376 0.00001 0.00002 0.00002 0.00001 8 3PY 0.00000 0.95496 -0.30443 -0.53522 0.94694 9 3PZ -0.00001 0.30443 0.95496 0.94694 0.53522 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04056 0.00593 -0.00189 -0.05806 0.10273 12 4ZZ -0.04056 -0.00594 0.00189 0.05807 -0.10273 13 4XY 0.00000 0.01380 -0.00440 0.04246 -0.07514 14 4XZ 0.00000 0.00440 0.01380 -0.07513 -0.04247 15 4YZ 0.00000 -0.00218 -0.00685 -0.11862 -0.06704 16 2 H 1S -0.05315 0.09826 -0.03132 -0.37953 0.67149 17 2S -0.91770 1.55482 -0.49566 0.07408 -0.13106 18 3PX -0.00265 0.00513 -0.00164 -0.00785 0.01390 19 3PY 0.00815 -0.00013 0.00004 -0.00409 0.00724 20 3PZ 0.00000 0.00245 0.00767 0.04711 0.02663 21 3 H 1S -0.05315 -0.07625 -0.06943 -0.39176 -0.66443 22 2S -0.91770 -1.20667 -1.09869 0.07647 0.12968 23 3PX -0.00265 -0.00398 -0.00363 -0.00811 -0.01375 24 3PY -0.00408 0.00465 -0.00520 -0.03826 0.02739 25 3PZ -0.00706 -0.00280 0.00290 0.02697 -0.00754 26 4 H 1S -0.05315 -0.02200 0.10075 0.77129 -0.00706 27 2S -0.91770 -0.34816 1.59436 -0.15053 0.00138 28 3PX -0.00265 -0.00115 0.00526 0.01596 -0.00015 29 3PY -0.00408 0.00680 0.00155 -0.00373 0.04690 30 3PZ 0.00706 0.00396 0.00074 0.00745 0.02699 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 1 1 N 1S -0.01152 0.00000 0.00000 0.06787 -0.07922 2 2S 0.12801 0.00002 -0.00004 -0.67783 -1.49879 3 2PX -0.96690 0.00000 -0.00003 -0.07973 -0.15967 4 2PY 0.00000 -0.83693 0.29519 -0.00005 0.00000 5 2PZ 0.00002 -0.29519 -0.83692 0.00004 0.00000 6 3S 0.16742 -0.00003 0.00006 1.06781 3.94924 7 3PX 1.13534 0.00001 0.00003 -0.05472 0.74733 8 3PY 0.00000 1.46103 -0.51532 0.00008 0.00001 9 3PZ -0.00003 0.51532 1.46103 -0.00007 -0.00002 10 4XX 0.04337 0.00001 -0.00001 -0.21488 -0.04251 11 4YY 0.08155 -0.13773 0.04858 0.05897 -0.37783 12 4ZZ 0.08155 0.13773 -0.04858 0.05898 -0.37783 13 4XY 0.00000 0.12137 -0.04281 0.00001 0.00000 14 4XZ 0.00000 0.04281 0.12137 0.00000 -0.00001 15 4YZ 0.00000 0.05609 0.15904 -0.00001 0.00000 16 2 H 1S -0.00346 -0.43560 0.15368 0.64626 -0.30288 17 2S -0.20536 1.49462 -0.52720 -0.58617 -0.77973 18 3PX 0.00869 -0.07259 0.02560 -0.01077 0.08701 19 3PY -0.05280 0.13950 -0.04921 -0.11195 0.01879 20 3PZ 0.00000 -0.01209 -0.03429 0.00000 0.00000 21 3 H 1S -0.00346 0.35082 0.30045 0.64628 -0.30288 22 2S -0.20536 -1.20382 -1.03082 -0.58623 -0.77973 23 3PX 0.00870 0.05847 0.05006 -0.01077 0.08701 24 3PY 0.02640 0.03570 0.07203 0.05598 -0.00939 25 3PZ 0.04573 0.10913 0.06951 0.09696 -0.01627 26 4 H 1S -0.00345 0.08472 -0.45400 0.64632 -0.30289 27 2S -0.20536 -0.29074 1.55791 -0.58635 -0.77974 28 3PX 0.00869 0.01412 -0.07567 -0.01076 0.08701 29 3PY 0.02640 -0.01739 -0.07848 0.05598 -0.00939 30 3PZ -0.04573 -0.04137 0.12259 -0.09697 0.01627 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65058 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01946 0.00000 0.00000 4 2PY -0.01662 0.00987 0.00000 0.00000 -0.14213 5 2PZ -0.00987 -0.01662 0.00000 0.00000 -0.07091 6 3S 0.00000 -0.00001 1.92980 0.00000 0.00000 7 3PX 0.00000 0.00000 0.68224 0.00000 0.00001 8 3PY -0.13367 0.07937 0.00000 -0.00001 0.61904 9 3PZ -0.07937 -0.13367 -0.00002 -0.00001 0.30886 10 4XX 0.00001 0.00002 -0.87790 0.00000 0.00000 11 4YY 0.30759 -0.18263 0.25682 0.00001 -0.34799 12 4ZZ -0.30760 0.18261 0.25682 -0.00001 0.34798 13 4XY 0.44528 -0.26440 0.00000 0.00000 0.20245 14 4XZ 0.26438 0.44529 0.00003 0.00000 0.10101 15 4YZ -0.21090 -0.35517 0.00000 0.00000 0.20047 16 2 H 1S -0.06392 0.03795 -0.47185 -0.00001 0.46811 17 2S -0.02381 0.01414 -0.28017 0.00000 0.00470 18 3PX -0.23199 0.13775 -0.22798 0.00002 -0.31744 19 3PY -0.08829 0.05242 -0.00653 0.00000 -0.42210 20 3PZ 0.14042 0.23649 0.00000 0.58771 -0.15431 21 3 H 1S 0.06483 0.03638 -0.47185 0.00001 -0.43632 22 2S 0.02414 0.01355 -0.28017 0.00000 -0.00439 23 3PX 0.23529 0.13204 -0.22798 -0.00001 0.29587 24 3PY 0.07179 -0.23284 0.00327 0.50897 -0.36187 25 3PZ -0.14485 0.07640 0.00566 -0.29385 -0.24537 26 4 H 1S -0.00091 -0.07433 -0.47185 0.00000 -0.03179 27 2S -0.00034 -0.02768 -0.28017 0.00000 -0.00032 28 3PX -0.00329 -0.26979 -0.22798 -0.00001 0.02156 29 3PY 0.23880 0.04843 0.00326 -0.50896 -0.31316 30 3PZ 0.13642 -0.09059 -0.00565 -0.29385 -0.14770 21 22 23 24 25 V V V V V Eigenvalues -- 2.24222 2.34640 2.34640 2.79257 2.95069 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15530 0.00000 3 2PX 0.00000 0.00000 0.00000 0.09996 0.00000 4 2PY 0.07091 0.12537 0.12312 0.00000 -0.01590 5 2PZ -0.14213 -0.12312 0.12537 0.00000 0.03277 6 3S -0.00001 0.00000 0.00000 0.40948 0.00000 7 3PX 0.00001 0.00000 0.00000 0.50872 -0.00001 8 3PY -0.30886 0.04390 0.04311 0.00000 0.16285 9 3PZ 0.61904 -0.04311 0.04389 -0.00001 -0.33566 10 4XX 0.00001 0.00002 -0.00002 0.76676 -0.00002 11 4YY 0.17362 0.24873 0.24427 -0.29376 0.28686 12 4ZZ -0.17363 -0.24875 -0.24426 -0.29376 -0.28684 13 4XY -0.10099 -0.42069 -0.41317 0.00000 0.24728 14 4XZ 0.20243 0.41315 -0.42070 -0.00003 -0.50966 15 4YZ 0.40182 0.28208 -0.28720 0.00000 0.68274 16 2 H 1S -0.23355 -0.24402 -0.23964 -0.07341 0.00364 17 2S -0.00234 0.19490 0.19141 -0.12524 0.06783 18 3PX 0.15837 -0.41960 -0.41210 -0.56269 0.16891 19 3PY 0.21060 0.02766 0.02717 -0.30778 0.04399 20 3PZ -0.30933 0.21421 -0.21810 0.00001 0.71331 21 3 H 1S -0.28862 -0.08553 0.33115 -0.07341 0.00468 22 2S -0.00290 0.06832 -0.26450 -0.12524 0.08716 23 3PX 0.19571 -0.14707 0.56944 -0.56268 0.21704 24 3PY 0.11956 -0.26119 -0.04744 0.15389 -0.59669 25 3PZ -0.36955 0.13960 0.07072 0.26656 0.27922 26 4 H 1S 0.52217 0.32955 -0.09150 -0.07341 -0.00832 27 2S 0.00525 -0.26322 0.07308 -0.12524 -0.15499 28 3PX -0.35411 0.56668 -0.15735 -0.56270 -0.38592 29 3PY 0.21723 -0.05215 -0.26029 0.15389 0.09958 30 3PZ -0.41826 -0.07326 -0.13829 -0.26653 -0.05856 26 27 28 29 30 V V V V V Eigenvalues -- 2.95069 3.19853 3.42896 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72564 0.00000 -0.00001 0.89693 3 2PX 0.00000 0.41191 0.00001 0.00002 -0.39011 4 2PY 0.03277 0.00000 0.76570 -0.34664 0.00000 5 2PZ 0.01590 -0.00001 0.34664 0.76570 0.00001 6 3S 0.00000 2.02298 0.00001 -0.00002 2.56987 7 3PX 0.00000 0.40234 0.00001 0.00002 0.18348 8 3PY -0.33566 0.00000 0.89327 -0.40439 0.00000 9 3PZ -0.16285 -0.00001 0.40439 0.89326 -0.00001 10 4XX -0.00001 -0.69944 0.00001 0.00004 -1.34712 11 4YY -0.59128 -0.11244 -0.74938 0.33925 -1.76463 12 4ZZ 0.59129 -0.11245 0.74937 -0.33929 -1.76463 13 4XY -0.50964 -0.00001 0.81066 -0.36696 0.00000 14 4XZ -0.24724 0.00002 0.36700 0.81063 -0.00001 15 4YZ 0.33125 0.00001 0.39171 0.86533 0.00000 16 2 H 1S -0.00750 -0.41679 0.94873 -0.42949 0.42436 17 2S -0.13981 -0.45541 0.58972 -0.26697 -0.38183 18 3PX -0.34810 0.28784 -0.42292 0.19146 -0.25283 19 3PY -0.09067 -0.66576 1.01029 -0.45736 0.43627 20 3PZ 0.34608 -0.00001 -0.03478 -0.07686 0.00001 21 3 H 1S 0.00690 -0.41678 -0.84633 -0.60688 0.42437 22 2S 0.12864 -0.45540 -0.52606 -0.37722 -0.38183 23 3PX 0.32031 0.28785 0.37729 0.27054 -0.25283 24 3PY 0.34342 0.33288 0.40805 0.38250 -0.21814 25 3PZ -0.29462 0.57655 0.80506 0.52538 -0.37782 26 4 H 1S 0.00060 -0.41678 -0.10241 1.03639 0.42437 27 2S 0.01116 -0.45540 -0.06366 0.64420 -0.38183 28 3PX 0.02780 0.28782 0.04565 -0.46197 -0.25281 29 3PY 0.68122 0.33287 -0.01818 -0.55900 -0.21814 30 3PZ 0.40166 -0.57656 -0.13642 0.95163 0.37783 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 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.21145 0.45690 -0.30088 0.00000 0.00001 7 3PX 0.04941 -0.10652 0.51113 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 0.02856 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10456 -0.27043 0.00000 17 2S 0.00179 -0.00589 0.08173 -0.20087 0.00000 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 0.13522 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 0.13522 -0.23420 27 2S 0.00179 -0.00589 0.08172 0.10044 -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 0.58858 7 3PX -0.27933 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00001 -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 -0.13015 0.00000 0.00180 17 2S -0.03264 0.06525 -0.09668 0.00000 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 0.07375 0.06508 0.11272 0.00180 22 2S -0.03264 0.06526 0.04834 0.08372 0.00483 23 3PX -0.01533 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 0.07486 0.07374 0.06508 -0.11272 0.00180 27 2S -0.03264 0.06525 0.04834 -0.08373 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 0.00065 0.00842 0.01459 0.00665 22 2S -0.00317 0.00178 0.00626 0.01084 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00036 -0.00016 24 3PY -0.00004 0.00034 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00006 26 4 H 1S -0.00600 0.00066 0.00842 -0.01459 -0.00665 27 2S -0.00317 0.00178 0.00626 -0.01084 -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 0.21141 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 -0.02786 -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 -0.02786 -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 0.21142 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 0.63525 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 0.35433 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 0.02019 0.06056 22 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 23 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 24 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 25 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 26 4 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 27 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 28 3PX -0.00009 0.00117 0.00107 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 0.58858 7 3PX 0.00000 0.41437 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 -0.02294 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 -0.02294 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 -0.02294 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 0.21141 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 -0.01564 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 0.21142 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 0.75595 6 3S 0.90994 7 3PX 0.77849 8 3PY 0.39489 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 0.21970 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 0.51679 27 2S 0.21970 28 3PX 0.00837 29 3PY 0.00627 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703107 0.337974 0.337975 0.337975 2 H 0.337974 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 55.2588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6078 YY= -6.1591 ZZ= -6.1591 XY= -0.6962 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6325 YY= 1.8162 ZZ= 1.8162 XY= -0.6962 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.4404 YYY= 6.1981 ZZZ= -0.0002 XYY= 5.9242 XXY= 4.3768 XXZ= -0.0002 XZZ= 5.6617 YZZ= 3.0912 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.2275 YYYY= -13.8104 ZZZZ= -9.7161 XXXY= -9.5924 XXXZ= 0.0003 YYYX= -6.2140 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -10.0110 XXZZ= -8.3608 YYZZ= -4.6942 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -2.4239 N-N= 1.189453893074D+01 E-N=-1.556686151400D+02 KE= 5.604585403044D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305680 21.960789 2 O -0.844661 1.812564 3 O -0.450298 1.310115 4 O -0.450298 1.310116 5 O -0.253177 1.629343 6 V 0.079853 1.024134 7 V 0.169228 1.055072 8 V 0.169228 1.055072 9 V 0.678511 1.653212 10 V 0.678512 1.653214 11 V 0.714369 2.707925 12 V 0.875555 2.900607 13 V 0.875556 2.900607 14 V 0.885536 2.592114 15 V 1.133724 2.048002 16 V 1.418783 2.413207 17 V 1.418785 2.413208 18 V 1.830506 2.869825 19 V 2.093777 2.922635 20 V 2.242217 3.248029 21 V 2.242221 3.248030 22 V 2.346397 3.392915 23 V 2.346398 3.392915 24 V 2.792574 3.726782 25 V 2.950689 3.924532 26 V 2.950692 3.924536 27 V 3.198533 5.751775 28 V 3.428962 5.351934 29 V 3.428965 5.351940 30 V 3.904611 8.821251 Total kinetic energy from orbitals= 5.604585403044D+01 1|1| IMPERIAL COLLEGE-CHWS-105|SP|RB3LYP|6-31G(d,p)|H3N1|MWB11|25-Feb- 2014|0||# b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine pop= full scf=conver=9||Title Card Required||0,1|N,0,-0.900543,-0.377053,0. 000008|H,0,-0.503095,-1.314231,-0.000004|H,0,-0.503078,0.091539,0.8116 17|H,0,-0.503119,0.091536,-0.811621||Version=EM64W-G09RevD.01|HF=-56.5 577687|RMSD=7.492e-010|Dipole=0.7264576,0.0000022,-0.0000192|Quadrupol e=-2.7006437,1.3503239,1.3503198,-0.5176275,0.0000821,0.0000198|PG=C01 [X(H3N1)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark 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 Tue Feb 25 16:32:32 2014.