Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13204. 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 26-Mar-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gj2118\1STYEARCOMPLAB\GJ2118_nh3_optimisation_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- NH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.04455 0.11496 0. H -0.62214 -0.2298 -1.06144 H -0.62214 -0.2298 1.06144 H 0.93244 -0.3451 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4711 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -119.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.044549 0.114958 0.000000 2 1 0 -0.622140 -0.229802 -1.061445 3 1 0 -0.622140 -0.229802 1.061445 4 1 0 0.932436 -0.345104 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122890 0.000000 4 H 1.000000 1.885913 1.885913 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.123288 0.000000 2 1 0 0.497068 -0.439080 1.061445 3 1 0 0.497068 -0.439080 -1.061445 4 1 0 -0.994135 0.015142 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 246.2098226 191.0927328 127.9478663 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.2135335208 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.97D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993793. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4797441261 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0176 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.34679 -0.79145 -0.42982 -0.38838 -0.24258 Alpha virt. eigenvalues -- 0.00763 0.07222 0.15494 0.68289 0.71909 Alpha virt. eigenvalues -- 0.73429 0.73949 0.79451 0.87301 1.07476 Alpha virt. eigenvalues -- 1.47578 1.47958 1.71143 1.79028 2.01188 Alpha virt. eigenvalues -- 2.15365 2.18157 2.25061 2.41057 2.66293 Alpha virt. eigenvalues -- 2.74584 2.85776 3.12639 3.42034 3.76442 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.34679 -0.79145 -0.42982 -0.38838 -0.24258 1 1 N 1S 0.99290 -0.20251 -0.02489 0.00000 -0.07173 2 2S 0.03403 0.43045 0.04898 0.00000 0.15163 3 2PX -0.00064 -0.08222 0.45782 0.00000 0.14030 4 2PY -0.00126 -0.06988 -0.09366 0.00000 0.53714 5 2PZ 0.00000 0.00000 0.00000 0.44085 0.00000 6 3S 0.00330 0.45107 0.11974 0.00000 0.34326 7 3PX -0.00010 -0.02562 0.22366 0.00000 0.10622 8 3PY 0.00047 -0.04030 -0.05432 0.00000 0.43318 9 3PZ 0.00000 0.00000 0.00000 0.25659 0.00000 10 4XX -0.00759 -0.00245 -0.02650 0.00000 -0.00502 11 4YY -0.00795 -0.01315 0.00758 0.00000 -0.02765 12 4ZZ -0.00805 -0.00406 0.01311 0.00000 0.00067 13 4XY 0.00010 -0.00060 -0.01788 0.00000 -0.01422 14 4XZ 0.00000 0.00000 0.00000 0.00282 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02526 0.00000 16 2 H 1S 0.00022 0.08444 0.14579 0.22455 -0.08141 17 2S -0.00016 0.02387 0.13911 0.22885 -0.12147 18 3PX -0.00007 -0.00590 0.00231 -0.00817 0.00499 19 3PY 0.00005 0.00475 0.00322 0.00683 0.01063 20 3PZ -0.00015 -0.00976 -0.01019 -0.00769 0.00329 21 3 H 1S 0.00022 0.08444 0.14579 -0.22455 -0.08141 22 2S -0.00016 0.02387 0.13911 -0.22885 -0.12147 23 3PX -0.00007 -0.00590 0.00231 0.00817 0.00499 24 3PY 0.00005 0.00475 0.00322 -0.00683 0.01063 25 3PZ 0.00015 0.00976 0.01019 -0.00769 -0.00329 26 4 H 1S -0.00002 0.18469 -0.26284 0.00000 -0.06405 27 2S -0.00049 0.03305 -0.19573 0.00000 -0.08128 28 3PX -0.00036 0.01956 -0.00645 0.00000 0.00156 29 3PY 0.00000 0.00129 -0.00411 0.00000 0.01699 30 3PZ 0.00000 0.00000 0.00000 0.01216 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.00763 0.07222 0.15494 0.68289 0.71909 1 1 N 1S -0.11575 0.00000 0.04588 0.00067 0.02596 2 2S 0.19447 0.00000 -0.04986 0.15089 -0.07988 3 2PX 0.12114 0.00000 0.40043 -0.21031 -0.35436 4 2PY -0.27572 0.00000 -0.04989 -0.63921 0.47030 5 2PZ 0.00000 -0.47738 0.00000 0.00000 0.00000 6 3S 1.12169 0.00000 -0.87824 -0.66699 -0.03433 7 3PX 0.11846 0.00000 0.90828 0.43506 1.11525 8 3PY -0.40442 0.00000 -0.04784 0.70830 -0.54628 9 3PZ 0.00000 -0.74738 0.00000 0.00000 0.00000 10 4XX -0.03247 0.00000 0.00715 0.04860 0.15720 11 4YY -0.01589 0.00000 0.02339 0.02521 -0.06004 12 4ZZ -0.03543 0.00000 0.00935 -0.10332 -0.07821 13 4XY 0.00322 0.00000 -0.00775 0.04294 0.00810 14 4XZ 0.00000 0.02082 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00326 0.00000 0.00000 0.00000 16 2 H 1S -0.15370 0.15502 -0.05987 -0.57135 0.02648 17 2S -0.76224 0.87363 -0.31882 0.68340 -0.28803 18 3PX -0.00159 0.00797 0.00266 0.02368 0.07922 19 3PY 0.00139 -0.00952 0.00204 0.01335 -0.02126 20 3PZ -0.01115 0.00724 -0.00746 -0.02950 0.01649 21 3 H 1S -0.15370 -0.15502 -0.05987 -0.57135 0.02648 22 2S -0.76224 -0.87363 -0.31882 0.68340 -0.28803 23 3PX -0.00159 -0.00797 0.00266 0.02368 0.07922 24 3PY 0.00139 0.00952 0.00204 0.01335 -0.02126 25 3PZ 0.01115 0.00724 0.00746 0.02950 -0.01649 26 4 H 1S -0.04852 0.00000 0.09060 0.24415 0.81410 27 2S -0.43874 0.00000 1.84817 0.05357 0.02092 28 3PX 0.00896 0.00000 -0.00277 0.03901 -0.02100 29 3PY -0.00669 0.00000 -0.00517 -0.02751 0.00247 30 3PZ 0.00000 -0.01444 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.73429 0.73949 0.79451 0.87301 1.07476 1 1 N 1S 0.00000 0.03033 0.00000 -0.03296 -0.05674 2 2S 0.00000 -0.44514 0.00000 0.11057 -1.52162 3 2PX 0.00000 -0.32344 0.00000 -0.78800 0.07089 4 2PY 0.00000 -0.54033 0.00000 0.20713 0.16501 5 2PZ 0.17522 0.00000 -0.97271 0.00000 0.00000 6 3S 0.00000 0.68969 0.00000 -0.30972 3.44095 7 3PX 0.00000 0.56165 0.00000 1.17809 -0.43599 8 3PY 0.00000 0.57344 0.00000 -0.35500 -0.47183 9 3PZ -0.22965 0.00000 1.57346 0.00000 0.00000 10 4XX 0.00000 -0.09723 0.00000 -0.25116 -0.30972 11 4YY 0.00000 -0.12046 0.00000 0.09588 -0.14776 12 4ZZ 0.00000 0.01658 0.00000 0.03170 -0.39255 13 4XY 0.00000 -0.04422 0.00000 -0.01204 0.07501 14 4XZ -0.14403 0.00000 -0.05627 0.00000 0.00000 15 4YZ 0.13809 0.00000 0.04910 0.00000 0.00000 16 2 H 1S -0.83449 0.58322 -0.08395 -0.08603 -0.28561 17 2S 1.00520 -0.65678 -0.60319 -0.34106 -0.37268 18 3PX -0.01374 0.01094 0.01001 -0.00352 -0.00906 19 3PY 0.01376 0.02677 -0.01454 -0.03052 -0.06573 20 3PZ 0.02438 0.02026 0.08946 0.00640 0.00879 21 3 H 1S 0.83449 0.58322 0.08395 -0.08603 -0.28561 22 2S -1.00520 -0.65678 0.60319 -0.34106 -0.37268 23 3PX 0.01374 0.01094 -0.01001 -0.00352 -0.00906 24 3PY -0.01376 0.02677 0.01454 -0.03052 -0.06573 25 3PZ 0.02438 -0.02026 0.08946 -0.00640 -0.00879 26 4 H 1S 0.00000 0.14888 0.00000 -0.72853 -0.10248 27 2S 0.00000 0.23895 0.00000 1.49269 -1.14634 28 3PX 0.00000 0.02275 0.00000 0.19816 -0.03321 29 3PY 0.00000 0.01793 0.00000 0.00998 -0.05965 30 3PZ 0.06188 0.00000 0.02299 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.47578 1.47958 1.71143 1.79028 2.01188 1 1 N 1S 0.00310 0.00000 -0.00622 0.00000 0.00000 2 2S 0.03987 0.00000 0.38774 0.00000 0.00000 3 2PX -0.02206 0.00000 0.08679 0.00000 0.00000 4 2PY 0.05870 0.00000 -0.10480 0.00000 0.00000 5 2PZ 0.00000 -0.01771 0.00000 0.24955 -0.09685 6 3S -0.11524 0.00000 -0.58006 0.00000 0.00000 7 3PX 0.14820 0.00000 -0.00347 0.00000 0.00000 8 3PY -0.00850 0.00000 0.30940 0.00000 0.00000 9 3PZ 0.00000 0.17499 0.00000 -0.29713 0.08338 10 4XX -0.10575 0.00000 -0.07279 0.00000 0.00000 11 4YY -0.22786 0.00000 0.66381 0.00000 0.00000 12 4ZZ 0.35659 0.00000 -0.51591 0.00000 0.00000 13 4XY 0.62642 0.00000 0.29499 0.00000 0.00000 14 4XZ 0.00000 0.56947 0.00000 -0.33990 0.03648 15 4YZ 0.00000 0.44844 0.00000 0.55815 -0.02690 16 2 H 1S 0.00419 -0.09888 0.31098 0.40514 -0.02868 17 2S -0.01329 0.00915 -0.04738 -0.20606 -0.00830 18 3PX -0.11253 0.18543 0.07192 0.16772 0.52414 19 3PY 0.17356 0.22034 -0.25919 -0.00538 -0.11942 20 3PZ 0.15322 -0.00902 0.08805 0.32299 -0.34107 21 3 H 1S 0.00419 0.09888 0.31098 -0.40514 0.02868 22 2S -0.01329 -0.00915 -0.04738 0.20606 0.00830 23 3PX -0.11253 -0.18543 0.07192 -0.16772 -0.52414 24 3PY 0.17356 -0.22034 -0.25919 0.00538 0.11942 25 3PZ -0.15322 -0.00902 -0.08805 0.32299 -0.34107 26 4 H 1S 0.07003 0.00000 0.07323 0.00000 0.00000 27 2S 0.07176 0.00000 0.16724 0.00000 0.00000 28 3PX 0.03107 0.00000 0.02995 0.00000 0.00000 29 3PY -0.33451 0.00000 -0.21268 0.00000 0.00000 30 3PZ 0.00000 -0.28109 0.00000 0.16842 0.44249 21 22 23 24 25 V V V V V Eigenvalues -- 2.15365 2.18157 2.25061 2.41057 2.66293 1 1 N 1S -0.05196 0.00000 -0.04593 -0.00597 -0.02879 2 2S -0.24438 0.00000 -0.10940 -0.05298 -0.07832 3 2PX 0.21774 0.00000 0.06250 -0.06601 0.03464 4 2PY 0.02608 0.00000 -0.05512 0.05134 -0.06141 5 2PZ 0.00000 0.00143 0.00000 0.00000 0.00000 6 3S 0.95693 0.00000 0.55203 0.16835 0.49349 7 3PX -0.72722 0.00000 0.08844 0.24221 -0.10159 8 3PY -0.17160 0.00000 -0.11621 -0.36158 -0.31032 9 3PZ 0.00000 -0.33258 0.00000 0.00000 0.00000 10 4XX 0.42814 0.00000 0.53117 -0.04980 -0.33341 11 4YY -0.36989 0.00000 -0.52028 0.47176 0.00778 12 4ZZ -0.33547 0.00000 -0.30077 -0.40418 0.23291 13 4XY -0.02711 0.00000 0.20490 -0.11495 0.66183 14 4XZ 0.00000 -0.05926 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.38058 0.00000 0.00000 0.00000 16 2 H 1S 0.05736 -0.00588 0.03030 -0.03228 -0.04850 17 2S -0.12648 0.14439 -0.19965 -0.12284 -0.11693 18 3PX 0.49432 0.09552 -0.32419 -0.14783 0.35159 19 3PY 0.20209 0.61454 -0.26037 0.48622 -0.05055 20 3PZ 0.08523 0.16466 0.23033 0.41417 0.01657 21 3 H 1S 0.05736 0.00588 0.03030 -0.03228 -0.04850 22 2S -0.12648 -0.14439 -0.19965 -0.12284 -0.11693 23 3PX 0.49432 -0.09552 -0.32419 -0.14783 0.35159 24 3PY 0.20209 -0.61454 -0.26037 0.48622 -0.05055 25 3PZ -0.08523 0.16466 -0.23033 -0.41417 -0.01657 26 4 H 1S -0.65639 0.00000 -0.42141 0.06043 -0.01020 27 2S -0.23632 0.00000 0.18429 0.05305 -0.16634 28 3PX 0.27333 0.00000 0.20787 -0.09181 -0.16925 29 3PY -0.19733 0.00000 0.36370 0.29245 0.88202 30 3PZ 0.00000 0.33417 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.74584 2.85776 3.12639 3.42034 3.76442 1 1 N 1S 0.00000 -0.17200 0.00000 0.09702 -0.40749 2 2S 0.00000 0.12627 0.00000 -0.55749 1.15998 3 2PX 0.00000 -0.13024 0.00000 0.72247 0.34747 4 2PY 0.00000 -0.07032 0.00000 0.05389 0.12296 5 2PZ -0.01226 0.00000 0.12181 0.00000 0.00000 6 3S 0.00000 1.72430 0.00000 -0.92091 2.07216 7 3PX 0.00000 0.26651 0.00000 0.90349 0.05268 8 3PY 0.00000 -0.35241 0.00000 -0.05464 -0.11233 9 3PZ -0.47841 0.00000 0.78619 0.00000 0.00000 10 4XX 0.00000 -0.47865 0.00000 -0.91371 -1.83602 11 4YY 0.00000 -0.64001 0.00000 0.56601 -1.23781 12 4ZZ 0.00000 0.15715 0.00000 0.83819 -1.36762 13 4XY 0.00000 -0.42789 0.00000 -0.31527 -0.00759 14 4XZ 0.68497 0.00000 0.65162 0.00000 0.00000 15 4YZ 0.31719 0.00000 -0.70742 0.00000 0.00000 16 2 H 1S 0.04633 -0.22114 -0.30283 -0.12012 0.05741 17 2S 0.17136 -0.43351 -0.42059 -0.12614 -0.21940 18 3PX -0.35099 0.20886 0.31370 0.05956 -0.08496 19 3PY -0.06507 -0.29910 -0.36439 -0.12160 0.13012 20 3PZ 0.01497 0.59266 0.64047 0.24912 -0.19354 21 3 H 1S -0.04633 -0.22114 0.30283 -0.12012 0.05741 22 2S -0.17136 -0.43351 0.42059 -0.12614 -0.21940 23 3PX 0.35099 0.20886 -0.31370 0.05956 -0.08496 24 3PY 0.06507 -0.29910 0.36439 -0.12160 0.13012 25 3PZ 0.01497 -0.59266 0.64047 -0.24912 0.19354 26 4 H 1S 0.00000 0.00966 0.00000 1.14274 0.62474 27 2S 0.00000 -0.29628 0.00000 0.78506 -0.33079 28 3PX 0.00000 -0.35321 0.00000 1.34985 0.59446 29 3PY 0.00000 -0.20678 0.00000 0.13266 0.11151 30 3PZ 0.92297 0.00000 0.03911 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06523 2 2S -0.13095 0.42366 3 2PX -0.01089 0.01657 0.47209 4 2PY -0.04659 0.09347 0.07646 0.60434 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38869 6 3S -0.23133 0.50437 0.13179 0.28327 0.00000 7 3PX -0.01619 0.03206 0.23881 0.07580 0.00000 8 3PY -0.04219 0.09138 0.07844 0.48116 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22623 10 4XX -0.01204 -0.00674 -0.02526 -0.00006 0.00000 11 4YY -0.00687 -0.01950 0.00135 -0.02926 0.00000 12 4ZZ -0.01510 -0.00255 0.01287 -0.00114 0.00000 13 4XY 0.00338 -0.00657 -0.02026 -0.01185 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00249 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02227 16 2 H 1S -0.02935 0.06230 0.09676 -0.12657 0.19799 17 2S 0.00052 -0.00267 0.08936 -0.15989 0.20177 18 3PX 0.00142 -0.00334 0.00448 0.00575 -0.00720 19 3PY -0.00351 0.00763 0.00515 0.01015 0.00602 20 3PZ 0.00370 -0.00841 -0.00680 0.00681 -0.00678 21 3 H 1S -0.02935 0.06230 0.09676 -0.12657 -0.19799 22 2S 0.00052 -0.00267 0.08936 -0.15989 -0.20177 23 3PX 0.00142 -0.00334 0.00448 0.00575 0.00720 24 3PY -0.00351 0.00763 0.00515 0.01015 -0.00602 25 3PZ -0.00370 0.00841 0.00680 -0.00681 -0.00678 26 4 H 1S -0.05257 0.11383 -0.28901 -0.04538 0.00000 27 2S 0.00704 -0.01540 -0.20746 -0.05527 0.00000 28 3PX -0.00853 0.01666 -0.00869 0.00015 0.00000 29 3PY -0.00276 0.00586 0.00079 0.01884 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01072 6 7 8 9 10 6 3S 0.67127 7 3PX 0.10337 0.12392 8 3PY 0.24802 0.06979 0.38444 9 3PZ 0.00000 0.00000 0.00000 0.13168 10 4XX -0.01205 -0.01279 -0.00128 0.00000 0.00158 11 4YY -0.02908 -0.00181 -0.02372 0.00000 0.00006 12 4ZZ -0.00011 0.00621 -0.00052 0.00000 -0.00056 13 4XY -0.01459 -0.01099 -0.01033 0.00000 0.00109 14 4XZ 0.00000 0.00000 0.00000 0.00145 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01296 0.00000 16 2 H 1S 0.05521 0.04359 -0.09317 0.11524 -0.00733 17 2S -0.02855 0.03519 -0.12228 0.11744 -0.00627 18 3PX -0.00134 0.00239 0.00455 -0.00419 -0.00014 19 3PY 0.01235 0.00345 0.00847 0.00350 -0.00030 20 3PZ -0.00899 -0.00336 0.00474 -0.00394 0.00056 21 3 H 1S 0.05521 0.04359 -0.09317 -0.11524 -0.00733 22 2S -0.02855 0.03519 -0.12228 -0.11744 -0.00627 23 3PX -0.00134 0.00239 0.00455 0.00419 -0.00014 24 3PY 0.01235 0.00345 0.00847 -0.00350 -0.00030 25 3PZ 0.00899 0.00336 -0.00474 -0.00394 -0.00056 26 4 H 1S 0.05970 -0.14064 -0.04182 0.00000 0.01367 27 2S -0.07286 -0.10651 -0.05182 0.00000 0.01103 28 3PX 0.01717 -0.00356 0.00048 0.00000 0.00024 29 3PY 0.01184 0.00171 0.01506 0.00000 0.00004 30 3PZ 0.00000 0.00000 0.00000 0.00624 0.00000 11 12 13 14 15 11 4YY 0.00212 12 4ZZ 0.00040 0.00051 13 4XY 0.00053 -0.00048 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00002 15 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00128 16 2 H 1S 0.00449 0.00302 -0.00300 0.00127 -0.01134 17 2S 0.00820 0.00329 -0.00155 0.00129 -0.01156 18 3PX -0.00008 0.00012 -0.00022 -0.00005 0.00041 19 3PY -0.00066 0.00006 -0.00042 0.00004 -0.00034 20 3PZ -0.00008 -0.00018 0.00028 -0.00004 0.00039 21 3 H 1S 0.00449 0.00302 -0.00300 -0.00127 0.01134 22 2S 0.00820 0.00329 -0.00155 -0.00129 0.01156 23 3PX -0.00008 0.00012 -0.00022 0.00005 -0.00041 24 3PY -0.00066 0.00006 -0.00042 -0.00004 0.00034 25 3PZ 0.00008 0.00018 -0.00028 -0.00004 0.00039 26 4 H 1S -0.00530 -0.00847 0.01100 0.00000 0.00000 27 2S 0.00067 -0.00550 0.00927 0.00000 0.00000 28 3PX -0.00069 -0.00032 0.00016 0.00000 0.00000 29 3PY -0.00104 -0.00010 -0.00034 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00007 -0.00061 16 17 18 19 20 16 2 H 1S 0.17087 17 2S 0.16715 0.17409 18 3PX -0.00481 -0.00459 0.00026 19 3PY 0.00308 0.00166 -0.00005 0.00038 20 3PZ -0.00861 -0.00762 0.00023 -0.00019 0.00054 21 3 H 1S -0.03082 -0.03841 0.00253 -0.00306 -0.00170 22 2S -0.03841 -0.03539 0.00289 -0.00458 -0.00058 23 3PX 0.00253 0.00289 0.00000 0.00018 -0.00002 24 3PY -0.00306 -0.00458 0.00018 0.00020 0.00002 25 3PZ 0.00170 0.00058 0.00002 -0.00002 -0.00030 26 4 H 1S -0.03502 -0.04875 -0.00403 -0.00130 0.00133 27 2S -0.03825 -0.03313 -0.00210 -0.00267 0.00281 28 3PX 0.00117 -0.00124 -0.00024 0.00018 -0.00024 29 3PY -0.00375 -0.00521 0.00014 0.00035 0.00017 30 3PZ 0.00546 0.00557 -0.00020 0.00017 -0.00019 21 22 23 24 25 21 3 H 1S 0.17087 22 2S 0.16715 0.17409 23 3PX -0.00481 -0.00459 0.00026 24 3PY 0.00308 0.00166 -0.00005 0.00038 25 3PZ 0.00861 0.00762 -0.00023 0.00019 0.00054 26 4 H 1S -0.03502 -0.04875 -0.00403 -0.00130 -0.00133 27 2S -0.03825 -0.03313 -0.00210 -0.00267 -0.00281 28 3PX 0.00117 -0.00124 -0.00024 0.00018 0.00024 29 3PY -0.00375 -0.00521 0.00014 0.00035 -0.00017 30 3PZ -0.00546 -0.00557 0.00020 -0.00017 -0.00019 26 27 28 29 30 26 4 H 1S 0.21459 27 2S 0.12551 0.09202 28 3PX 0.01042 0.00357 0.00085 29 3PY 0.00046 -0.00107 0.00016 0.00061 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06523 2 2S -0.02910 0.42366 3 2PX 0.00000 0.00000 0.47209 4 2PY 0.00000 0.00000 0.00000 0.60434 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38869 6 3S -0.03976 0.39114 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12401 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24986 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11748 10 4XX -0.00061 -0.00429 0.00000 0.00000 0.00000 11 4YY -0.00035 -0.01240 0.00000 0.00000 0.00000 12 4ZZ -0.00076 -0.00162 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 -0.00026 0.00700 0.00615 0.00910 0.02687 17 2S 0.00003 -0.00083 0.00620 0.01255 0.02988 18 3PX 0.00000 0.00019 0.00004 0.00026 0.00062 19 3PY -0.00001 0.00049 0.00023 -0.00003 0.00058 20 3PZ -0.00002 0.00102 0.00058 0.00066 0.00091 21 3 H 1S -0.00026 0.00700 0.00615 0.00910 0.02687 22 2S 0.00003 -0.00083 0.00620 0.01255 0.02988 23 3PX 0.00000 0.00019 0.00004 0.00026 0.00062 24 3PY -0.00001 0.00049 0.00023 -0.00003 0.00058 25 3PZ -0.00002 0.00102 0.00058 0.00066 0.00091 26 4 H 1S -0.00193 0.03079 0.09645 0.00165 0.00000 27 2S 0.00057 -0.00662 0.04018 0.00116 0.00000 28 3PX -0.00049 0.00550 0.00333 -0.00001 0.00000 29 3PY -0.00002 0.00021 -0.00005 0.00284 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00168 6 7 8 9 10 6 3S 0.67127 7 3PX 0.00000 0.12392 8 3PY 0.00000 0.00000 0.38444 9 3PZ 0.00000 0.00000 0.00000 0.13168 10 4XX -0.00808 0.00000 0.00000 0.00000 0.00158 11 4YY -0.01949 0.00000 0.00000 0.00000 0.00002 12 4ZZ -0.00008 0.00000 0.00000 0.00000 -0.00019 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 0.01530 0.00803 0.01942 0.04534 -0.00070 17 2S -0.01620 0.00746 0.02933 0.05317 -0.00181 18 3PX 0.00009 0.00026 0.00026 0.00045 0.00000 19 3PY 0.00096 0.00019 0.00081 0.00042 -0.00002 20 3PZ 0.00132 0.00036 0.00057 0.00027 -0.00006 21 3 H 1S 0.01530 0.00803 0.01942 0.04534 -0.00070 22 2S -0.01620 0.00746 0.02933 0.05317 -0.00181 23 3PX 0.00009 0.00026 0.00026 0.00045 0.00000 24 3PY 0.00096 0.00019 0.00081 0.00042 -0.00002 25 3PZ 0.00132 0.00036 0.00057 0.00027 -0.00006 26 4 H 1S 0.02473 0.07764 0.00251 0.00000 0.00712 27 2S -0.05180 0.05660 0.00300 0.00000 0.00505 28 3PX 0.00366 0.00022 -0.00002 0.00000 0.00010 29 3PY 0.00027 -0.00006 0.00366 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00154 0.00000 11 12 13 14 15 11 4YY 0.00212 12 4ZZ 0.00013 0.00051 13 4XY 0.00000 0.00000 0.00104 14 4XZ 0.00000 0.00000 0.00000 0.00002 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 16 2 H 1S 0.00047 0.00066 0.00020 0.00016 0.00164 17 2S 0.00240 0.00111 0.00004 0.00006 0.00064 18 3PX 0.00000 -0.00002 0.00000 0.00000 0.00005 19 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 20 3PZ 0.00001 0.00003 0.00003 0.00001 0.00007 21 3 H 1S 0.00047 0.00066 0.00020 0.00016 0.00164 22 2S 0.00240 0.00111 0.00004 0.00006 0.00064 23 3PX 0.00000 -0.00002 0.00000 0.00000 0.00005 24 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00001 0.00003 0.00003 0.00001 0.00007 26 4 H 1S -0.00082 -0.00127 0.00077 0.00000 0.00000 27 2S 0.00026 -0.00211 0.00013 0.00000 0.00000 28 3PX -0.00011 -0.00005 0.00001 0.00000 0.00000 29 3PY 0.00003 0.00000 0.00012 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00002 16 17 18 19 20 16 2 H 1S 0.17087 17 2S 0.11003 0.17409 18 3PX 0.00000 0.00000 0.00026 19 3PY 0.00000 0.00000 0.00000 0.00038 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00054 21 3 H 1S -0.00012 -0.00307 0.00000 0.00000 0.00001 22 2S -0.00307 -0.00967 0.00000 0.00000 0.00004 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00001 0.00004 0.00000 0.00000 0.00000 26 4 H 1S -0.00041 -0.00606 0.00004 0.00000 -0.00001 27 2S -0.00476 -0.01190 0.00015 -0.00006 -0.00014 28 3PX 0.00001 -0.00009 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00027 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17087 22 2S 0.11003 0.17409 23 3PX 0.00000 0.00000 0.00026 24 3PY 0.00000 0.00000 0.00000 0.00038 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00054 26 4 H 1S -0.00041 -0.00606 0.00004 0.00000 -0.00001 27 2S -0.00476 -0.01190 0.00015 -0.00006 -0.00014 28 3PX 0.00001 -0.00009 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00027 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21459 27 2S 0.08262 0.09202 28 3PX 0.00000 0.00000 0.00085 29 3PY 0.00000 0.00000 0.00000 0.00061 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 N 1S 1.99226 2 2S 0.81302 3 2PX 0.76242 4 2PY 0.90492 5 2PZ 0.62559 6 3S 0.97483 7 3PX 0.41496 8 3PY 0.74423 9 3PZ 0.45001 10 4XX -0.00448 11 4YY -0.02482 12 4ZZ -0.00186 13 4XY 0.00263 14 4XZ 0.00046 15 4YZ 0.00609 16 2 H 1S 0.41202 17 2S 0.37780 18 3PX 0.00264 19 3PY 0.00398 20 3PZ 0.00619 21 3 H 1S 0.41202 22 2S 0.37780 23 3PX 0.00264 24 3PY 0.00398 25 3PZ 0.00619 26 4 H 1S 0.52195 27 2S 0.18764 28 3PX 0.01287 29 3PY 0.00786 30 3PZ 0.00414 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.803743 0.275044 0.275044 0.306422 2 H 0.275044 0.566218 -0.015834 -0.022787 3 H 0.275044 -0.015834 0.566218 -0.022787 4 H 0.306422 -0.022787 -0.022787 0.473617 Mulliken charges: 1 1 N -0.660253 2 H 0.197360 3 H 0.197360 4 H 0.265534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 30.9243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4647 Y= -1.5201 Z= 0.0000 Tot= 1.5896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4733 YY= -9.0440 ZZ= -5.7691 XY= -0.8316 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6222 YY= -1.9485 ZZ= 1.3264 XY= -0.8316 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9750 YYY= -0.8585 ZZZ= 0.0000 XYY= -0.1738 XXY= -0.3364 XXZ= 0.0000 XZZ= 1.1323 YZZ= -1.3167 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.9795 YYYY= -11.2499 ZZZZ= -13.8728 XXXY= 0.6295 XXXZ= 0.0000 YYYX= 0.6618 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8622 XXZZ= -4.2176 YYZZ= -4.1582 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5327 N-N= 1.021353352079D+01 E-N=-1.519153989849D+02 KE= 5.550110777789D+01 Symmetry A' KE= 5.331266098474D+01 Symmetry A" KE= 2.188446793149D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.346789 21.969129 2 O -0.791453 1.836745 3 O -0.429822 1.247584 4 O -0.388381 1.094223 5 O -0.242578 1.602872 6 V 0.007628 1.231679 7 V 0.072215 1.290350 8 V 0.154939 1.060959 9 V 0.682894 2.213610 10 V 0.719093 2.009594 11 V 0.734292 1.849202 12 V 0.739486 2.274833 13 V 0.794513 2.671785 14 V 0.873011 2.876436 15 V 1.074761 2.076845 16 V 1.475778 2.446226 17 V 1.479583 2.439380 18 V 1.711432 2.781358 19 V 1.790283 2.905924 20 V 2.011875 2.799251 21 V 2.153649 3.115681 22 V 2.181568 2.995017 23 V 2.250606 3.251469 24 V 2.410566 3.268500 25 V 2.662933 3.603092 26 V 2.745840 3.672414 27 V 2.857761 4.412735 28 V 3.126387 4.250082 29 V 3.420343 5.516338 30 V 3.764423 8.778811 Total kinetic energy from orbitals= 5.550110777789D+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: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99980 -14.23867 2 N 1 S Val( 2S) 1.63153 -0.62767 3 N 1 S Ryd( 3S) 0.00113 1.10497 4 N 1 S Ryd( 4S) 0.00000 3.60420 5 N 1 px Val( 2p) 1.39983 -0.16936 6 N 1 px Ryd( 3p) 0.00239 0.78715 7 N 1 py Val( 2p) 1.73764 -0.21184 8 N 1 py Ryd( 3p) 0.00139 0.73617 9 N 1 pz Val( 2p) 1.30764 -0.19934 10 N 1 pz Ryd( 3p) 0.00000 0.82121 11 N 1 dxy Ryd( 3d) 0.00114 1.99359 12 N 1 dxz Ryd( 3d) 0.00001 2.10365 13 N 1 dyz Ryd( 3d) 0.00150 2.07973 14 N 1 dx2y2 Ryd( 3d) 0.00120 2.31354 15 N 1 dz2 Ryd( 3d) 0.00065 2.15158 16 H 2 S Val( 1S) 0.64860 -0.06656 17 H 2 S Ryd( 2S) 0.00057 0.70523 18 H 2 px Ryd( 2p) 0.00024 2.22364 19 H 2 py Ryd( 2p) 0.00041 2.21615 20 H 2 pz Ryd( 2p) 0.00053 2.46503 21 H 3 S Val( 1S) 0.64860 -0.06656 22 H 3 S Ryd( 2S) 0.00057 0.70523 23 H 3 px Ryd( 2p) 0.00024 2.22364 24 H 3 py Ryd( 2p) 0.00041 2.21615 25 H 3 pz Ryd( 2p) 0.00053 2.46503 26 H 4 S Val( 1S) 0.61032 0.17399 27 H 4 S Ryd( 2S) 0.00153 0.53652 28 H 4 px Ryd( 2p) 0.00064 3.05476 29 H 4 py Ryd( 2p) 0.00071 2.28609 30 H 4 pz Ryd( 2p) 0.00025 2.30959 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.08585 1.99980 6.07664 0.00941 8.08585 H 2 0.34965 0.00000 0.64860 0.00175 0.65035 H 3 0.34965 0.00000 0.64860 0.00175 0.65035 H 4 0.38656 0.00000 0.61032 0.00312 0.61344 ======================================================================= * Total * 0.00000 1.99980 7.98416 0.01603 10.00000 Natural Population -------------------------------------------------------- Core 1.99980 ( 99.9902% of 2) Valence 7.98416 ( 99.8020% of 8) Natural Minimal Basis 9.98397 ( 99.8397% of 10) Natural Rydberg Basis 0.01603 ( 0.1603% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.63)2p( 4.45) H 2 1S( 0.65) H 3 1S( 0.65) H 4 1S( 0.61) 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 9.99117 0.00883 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99980 ( 99.990% of 2) Valence Lewis 7.99136 ( 99.892% of 8) ================== ============================ Total Lewis 9.99117 ( 99.912% of 10) ----------------------------------------------------- Valence non-Lewis 0.00416 ( 0.042% of 10) Rydberg non-Lewis 0.00467 ( 0.047% of 10) ================== ============================ Total non-Lewis 0.00883 ( 0.088% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99801) BD ( 1) N 1 - H 2 ( 67.56%) 0.8219* N 1 s( 17.02%)p 4.87( 82.91%)d 0.00( 0.07%) 0.0000 0.4125 -0.0002 0.0005 0.3465 0.0088 -0.4576 0.0116 0.7067 0.0006 -0.0059 0.0018 -0.0240 -0.0099 0.0061 ( 32.44%) 0.5696* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0005 -0.0150 0.0084 -0.0274 2. (1.99801) BD ( 1) N 1 - H 3 ( 67.56%) 0.8219* N 1 s( 17.02%)p 4.87( 82.91%)d 0.00( 0.07%) 0.0000 0.4125 -0.0002 0.0005 0.3465 0.0088 -0.4576 0.0116 -0.7067 -0.0006 -0.0059 -0.0018 0.0240 -0.0099 0.0061 ( 32.44%) 0.5696* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0005 -0.0150 0.0084 0.0274 3. (1.99869) BD ( 1) N 1 - H 4 ( 69.47%) 0.8335* N 1 s( 30.57%)p 2.27( 69.35%)d 0.00( 0.08%) 0.0000 -0.5525 0.0221 0.0003 0.8222 0.0390 0.1259 -0.0073 0.0000 0.0000 -0.0171 0.0000 0.0000 -0.0199 0.0117 ( 30.53%) 0.5525* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0020 -0.0312 0.0021 0.0000 4. (1.99980) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99666) LP ( 1) N 1 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.07%) 0.0001 0.5949 0.0149 -0.0003 0.2843 -0.0073 0.7509 -0.0215 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0141 0.0135 6. (0.00000) RY*( 1) N 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%)p 0.00( 0.00%) 8. (0.00000) RY*( 3) N 1 s( 0.03%)p99.99( 99.96%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.93%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 5.23( 0.07%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 16. (0.00089) RY*( 1) H 2 s( 61.15%)p 0.64( 38.85%) -0.0085 0.7819 0.0949 0.5929 -0.1672 17. (0.00011) RY*( 2) H 2 s( 1.99%)p49.18( 98.01%) -0.0009 0.1412 -0.8661 0.0855 0.4719 18. (0.00007) RY*( 3) H 2 s( 34.35%)p 1.91( 65.65%) 19. (0.00000) RY*( 4) H 2 s( 2.62%)p37.21( 97.38%) 20. (0.00089) RY*( 1) H 3 s( 61.15%)p 0.64( 38.85%) -0.0085 0.7819 0.0949 0.5929 0.1672 21. (0.00011) RY*( 2) H 3 s( 1.99%)p49.18( 98.01%) -0.0009 0.1412 -0.8661 0.0855 -0.4719 22. (0.00007) RY*( 3) H 3 s( 34.35%)p 1.91( 65.65%) 23. (0.00000) RY*( 4) H 3 s( 2.62%)p37.21( 97.38%) 24. (0.00183) RY*( 1) H 4 s( 78.52%)p 0.27( 21.48%) 0.0054 0.8861 -0.1432 -0.4408 0.0000 25. (0.00045) RY*( 2) H 4 s( 20.87%)p 3.79( 79.13%) -0.0007 0.4569 0.1095 0.8828 0.0000 26. (0.00025) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 27. (0.00000) RY*( 4) H 4 s( 0.71%)p99.99( 99.29%) 28. (0.00155) BD*( 1) N 1 - H 2 ( 32.44%) 0.5696* N 1 s( 17.02%)p 4.87( 82.91%)d 0.00( 0.07%) 0.0000 -0.4125 0.0002 -0.0005 -0.3465 -0.0088 0.4576 -0.0116 -0.7067 -0.0006 0.0059 -0.0018 0.0240 0.0099 -0.0061 ( 67.56%) -0.8219* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0005 0.0150 -0.0084 0.0274 29. (0.00155) BD*( 1) N 1 - H 3 ( 32.44%) 0.5696* N 1 s( 17.02%)p 4.87( 82.91%)d 0.00( 0.07%) 0.0000 -0.4125 0.0002 -0.0005 -0.3465 -0.0088 0.4576 -0.0116 0.7067 0.0006 0.0059 0.0018 -0.0240 0.0099 -0.0061 ( 67.56%) -0.8219* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0005 0.0150 -0.0084 -0.0274 30. (0.00106) BD*( 1) N 1 - H 4 ( 30.53%) 0.5525* N 1 s( 30.57%)p 2.27( 69.35%)d 0.00( 0.08%) 0.0000 0.5525 -0.0221 -0.0003 -0.8222 -0.0390 -0.1259 0.0073 0.0000 0.0000 0.0171 0.0000 0.0000 0.0199 -0.0117 ( 69.47%) -0.8335* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0020 0.0312 -0.0021 0.0000 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 35.3 311.5 38.9 308.5 4.0 -- -- -- 2. BD ( 1) N 1 - H 3 144.7 311.5 141.1 308.5 4.0 -- -- -- 3. BD ( 1) N 1 - H 4 90.0 186.2 90.0 187.8 1.6 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 69.2 -- -- -- -- 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 1. BD ( 1) N 1 - H 2 / 29. BD*( 1) N 1 - H 3 0.53 0.61 0.016 2. BD ( 1) N 1 - H 3 / 28. BD*( 1) N 1 - H 2 0.53 0.61 0.016 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.82 1.69 0.033 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.82 1.69 0.033 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.43 1.33 0.039 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.60 2.28 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99801 -0.47797 29(g) 2. BD ( 1) N 1 - H 3 1.99801 -0.47797 28(g) 3. BD ( 1) N 1 - H 4 1.99869 -0.64156 4. CR ( 1) N 1 1.99980 -14.23838 5. LP ( 1) N 1 1.99666 -0.35667 24(v),16(v),20(v),25(v) 6. RY*( 1) N 1 0.00000 1.10424 7. RY*( 2) N 1 0.00000 3.60419 8. RY*( 3) N 1 0.00000 0.78639 9. RY*( 4) N 1 0.00000 0.73709 10. RY*( 5) N 1 0.00000 0.82115 11. RY*( 6) N 1 0.00000 1.99346 12. RY*( 7) N 1 0.00000 2.10339 13. RY*( 8) N 1 0.00000 2.07816 14. RY*( 9) N 1 0.00000 2.31005 15. RY*( 10) N 1 0.00000 2.15007 16. RY*( 1) H 2 0.00089 1.32988 17. RY*( 2) H 2 0.00011 2.12548 18. RY*( 3) H 2 0.00007 1.65806 19. RY*( 4) H 2 0.00000 2.49220 20. RY*( 1) H 3 0.00089 1.32988 21. RY*( 2) H 3 0.00011 2.12548 22. RY*( 3) H 3 0.00007 1.65806 23. RY*( 4) H 3 0.00000 2.49220 24. RY*( 1) H 4 0.00183 0.97808 25. RY*( 2) H 4 0.00045 1.92653 26. RY*( 3) H 4 0.00025 2.30959 27. RY*( 4) H 4 0.00000 2.96156 28. BD*( 1) N 1 - H 2 0.00155 0.13281 29. BD*( 1) N 1 - H 3 0.00155 0.13281 30. BD*( 1) N 1 - H 4 0.00106 0.54856 ------------------------------- Total Lewis 9.99117 ( 99.9117%) Valence non-Lewis 0.00416 ( 0.0416%) Rydberg non-Lewis 0.00467 ( 0.0467%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.115026381 -0.011474351 0.000000000 2 1 0.053324691 0.016342040 0.090654543 3 1 0.053324691 0.016342040 -0.090654544 4 1 0.008376999 -0.021209729 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.115026381 RMS 0.055181834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105699959 RMS 0.058056972 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.47688 RFO step: Lambda=-8.80952447D-02 EMin= 5.63502953D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.11037728 RMS(Int)= 0.00552711 Iteration 2 RMS(Cart)= 0.00394365 RMS(Int)= 0.00141431 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00141425 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00141425 ClnCor: largest displacement from symmetrization is 5.07D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10570 0.00000 -0.20680 -0.20680 2.24984 R2 2.45664 -0.10570 0.00000 -0.20680 -0.20680 2.24984 R3 1.88973 0.01720 0.00000 0.01632 0.01632 1.90605 A1 1.91063 -0.00453 0.00000 -0.02918 -0.03176 1.87887 A2 1.91063 -0.01423 0.00000 -0.04047 -0.04155 1.86908 A3 1.91063 -0.01423 0.00000 -0.04047 -0.04155 1.86908 D1 -2.09439 0.02298 0.00000 0.08530 0.08307 -2.01133 Item Value Threshold Converged? Maximum Force 0.105700 0.000450 NO RMS Force 0.058057 0.000300 NO Maximum Displacement 0.189711 0.001800 NO RMS Displacement 0.113476 0.001200 NO Predicted change in Energy=-3.882316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.013080 0.131582 0.000000 2 1 0 -0.588047 -0.232377 -0.961054 3 1 0 -0.588047 -0.232377 0.961054 4 1 0 0.895718 -0.356577 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.190565 0.000000 3 H 1.190565 1.922109 0.000000 4 H 1.008637 1.772177 1.772177 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.125738 0.000000 2 1 0 0.488866 -0.379068 0.961054 3 1 0 0.488866 -0.379068 -0.961054 4 1 0 -0.977733 -0.122027 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 262.3487081 221.6178599 149.9922030 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.7676962424 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.59D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gj2118\1STYEARCOMPLAB\GJ2118_nh3_optimisation_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998774 0.000000 0.000000 -0.049506 Ang= -5.68 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993793. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5230603808 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0157 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.089091869 -0.026195426 0.000000000 2 1 0.042586364 0.018882255 0.073974280 3 1 0.042586363 0.018882255 -0.073974280 4 1 0.003919142 -0.011569085 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.089091869 RMS 0.044774834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086988506 RMS 0.047136383 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.33D-02 DEPred=-3.88D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3512D-01 Trust test= 1.12D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13627 R2 -0.04973 0.13627 R3 0.00111 0.00111 0.48056 A1 -0.01239 -0.01239 0.00269 0.15848 A2 -0.00266 -0.00266 -0.00240 -0.00226 0.16149 A3 -0.00266 -0.00266 -0.00240 -0.00226 0.00149 D1 -0.01741 -0.01741 0.00805 0.00065 -0.00601 A3 D1 A3 0.16149 D1 -0.00601 0.02004 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06781 0.09043 0.16000 0.16531 0.18600 Eigenvalues --- 0.48072 RFO step: Lambda=-9.44580848D-03 EMin= 6.78086552D-02 Quartic linear search produced a step of 1.65406. Iteration 1 RMS(Cart)= 0.08441034 RMS(Int)= 0.12971040 Iteration 2 RMS(Cart)= 0.09840223 RMS(Int)= 0.02305343 Iteration 3 RMS(Cart)= 0.02040337 RMS(Int)= 0.00369178 Iteration 4 RMS(Cart)= 0.00001543 RMS(Int)= 0.00369172 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00369172 ClnCor: largest displacement from symmetrization is 3.11D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24984 -0.08699 -0.34206 -0.09742 -0.43948 1.81036 R2 2.24984 -0.08699 -0.34206 -0.09742 -0.43948 1.81036 R3 1.90605 0.00903 0.02700 -0.01225 0.01475 1.92080 A1 1.87887 -0.00490 -0.05253 0.11702 0.05786 1.93673 A2 1.86908 -0.00809 -0.06873 0.10625 0.03419 1.90328 A3 1.86908 -0.00809 -0.06873 0.10625 0.03419 1.90328 D1 -2.01133 0.01350 0.13740 -0.23797 -0.10599 -2.11732 Item Value Threshold Converged? Maximum Force 0.086989 0.000450 NO RMS Force 0.047136 0.000300 NO Maximum Displacement 0.324462 0.001800 NO RMS Displacement 0.199050 0.001200 NO Predicted change in Energy=-5.781634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.064942 0.070017 0.000000 2 1 0 -0.532171 -0.206354 -0.789356 3 1 0 -0.532171 -0.206354 0.789356 4 1 0 0.861988 -0.347059 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.958002 0.000000 3 H 0.958002 1.578713 0.000000 4 H 1.016441 1.608278 1.608278 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.096985 0.000000 2 1 0 0.465069 -0.183004 0.789356 3 1 0 0.465069 -0.183004 -0.789356 4 1 0 -0.930139 -0.312886 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 334.0194732 320.0416499 196.0414959 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.3708521124 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.64D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gj2118\1STYEARCOMPLAB\GJ2118_nh3_optimisation_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993880 0.000000 0.000000 -0.110469 Ang= -12.68 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993793. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5513878260 A.U. after 11 cycles NFock= 11 Conv=0.65D-09 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.060802622 0.036190948 0.000000000 2 1 -0.028656808 -0.018233775 -0.045943976 3 1 -0.028656808 -0.018233775 0.045943976 4 1 -0.003489005 0.000276602 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.060802622 RMS 0.031021575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057092532 RMS 0.030566008 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.83D-02 DEPred=-5.78D-02 R= 4.90D-01 Trust test= 4.90D-01 RLast= 6.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26077 R2 0.07477 0.26077 R3 -0.00721 -0.00721 0.48095 A1 0.01391 0.01391 -0.00081 0.14661 A2 0.01528 0.01528 -0.00446 -0.00710 0.15980 A3 0.01528 0.01528 -0.00446 -0.00710 -0.00020 D1 -0.01543 -0.01543 0.00707 -0.00743 -0.00994 A3 D1 A3 0.15980 D1 -0.00994 0.01593 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06226 0.16000 0.16381 0.18600 0.34074 Eigenvalues --- 0.48206 RFO step: Lambda=-1.11858938D-05 EMin= 6.22559848D-02 Quartic linear search produced a step of -0.24745. Iteration 1 RMS(Cart)= 0.05046436 RMS(Int)= 0.00058929 Iteration 2 RMS(Cart)= 0.00037142 RMS(Int)= 0.00018826 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018826 ClnCor: largest displacement from symmetrization is 4.04D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81036 0.05709 0.10875 0.00037 0.10912 1.91948 R2 1.81036 0.05709 0.10875 0.00037 0.10912 1.91948 R3 1.92080 -0.00330 -0.00365 0.00087 -0.00278 1.91801 A1 1.93673 -0.00145 -0.01432 0.00297 -0.01101 1.92573 A2 1.90328 -0.00070 -0.00846 -0.00518 -0.01348 1.88979 A3 1.90328 -0.00070 -0.00846 -0.00518 -0.01348 1.88979 D1 -2.11732 0.00263 0.02623 0.00273 0.02924 -2.08807 Item Value Threshold Converged? Maximum Force 0.057093 0.000450 NO RMS Force 0.030566 0.000300 NO Maximum Displacement 0.083900 0.001800 NO RMS Displacement 0.050295 0.001200 NO Predicted change in Energy=-8.749167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.047686 0.087056 0.000000 2 1 0 -0.543987 -0.213406 -0.833754 3 1 0 -0.543987 -0.213406 0.833754 4 1 0 0.868365 -0.349993 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015745 0.000000 3 H 1.015745 1.667509 0.000000 4 H 1.014969 1.645764 1.645764 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.104079 0.000000 2 1 0 0.472858 -0.232072 0.833754 3 1 0 0.472858 -0.232072 -0.833754 4 1 0 -0.945715 -0.264411 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 305.9094280 297.2361955 183.4980925 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9036730548 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.91D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gj2118\1STYEARCOMPLAB\GJ2118_nh3_optimisation_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 0.000000 0.000000 0.029731 Ang= 3.41 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993793. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5571727655 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003092521 0.007709554 0.000000000 2 1 -0.000778403 -0.002903491 0.003951756 3 1 -0.000778403 -0.002903491 -0.003951756 4 1 -0.001535715 -0.001902572 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007709554 RMS 0.003218232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005526844 RMS 0.002768445 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -5.78D-03 DEPred=-8.75D-03 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7588D-01 Trust test= 6.61D-01 RLast= 1.59D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36848 R2 0.18248 0.36848 R3 -0.00788 -0.00788 0.48079 A1 0.01591 0.01591 -0.00067 0.14660 A2 0.01399 0.01399 -0.00444 -0.00721 0.15988 A3 0.01399 0.01399 -0.00444 -0.00721 -0.00012 D1 -0.01688 -0.01688 0.00689 -0.00732 -0.00987 A3 D1 A3 0.15988 D1 -0.00987 0.01575 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06582 0.16000 0.16514 0.18600 0.47910 Eigenvalues --- 0.55633 RFO step: Lambda=-6.37475200D-04 EMin= 6.58172426D-02 Quartic linear search produced a step of -0.01913. Iteration 1 RMS(Cart)= 0.02233985 RMS(Int)= 0.00087850 Iteration 2 RMS(Cart)= 0.00061891 RMS(Int)= 0.00057264 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00057264 ClnCor: largest displacement from symmetrization is 6.83D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91948 -0.00200 -0.00209 0.00283 0.00074 1.92023 R2 1.91948 -0.00200 -0.00209 0.00283 0.00074 1.92023 R3 1.91801 -0.00057 0.00005 -0.00274 -0.00269 1.91533 A1 1.92573 -0.00329 0.00021 -0.04891 -0.04974 1.87599 A2 1.88979 -0.00140 0.00026 -0.01874 -0.01892 1.87087 A3 1.88979 -0.00140 0.00026 -0.01874 -0.01892 1.87087 D1 -2.08807 0.00553 -0.00056 0.07980 0.07833 -2.00974 Item Value Threshold Converged? Maximum Force 0.005527 0.000450 NO RMS Force 0.002768 0.000300 NO Maximum Displacement 0.036330 0.001800 NO RMS Displacement 0.022599 0.001200 NO Predicted change in Energy=-3.209037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.040397 0.106281 0.000000 2 1 0 -0.544599 -0.220712 -0.819387 3 1 0 -0.544599 -0.220712 0.819387 4 1 0 0.862299 -0.354607 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016139 0.000000 3 H 1.016139 1.638774 0.000000 4 H 1.013548 1.633611 1.633611 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.111987 0.000000 2 1 0 0.471085 -0.261138 0.819387 3 1 0 0.471085 -0.261138 -0.819387 4 1 0 -0.942170 -0.261636 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 299.3165738 297.3176460 187.5076814 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9163116190 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.86D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gj2118\1STYEARCOMPLAB\GJ2118_nh3_optimisation_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000000 0.000000 0.009324 Ang= 1.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993793. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5576402376 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001114801 0.005302133 0.000000000 2 1 -0.000058802 -0.001512860 0.000939499 3 1 -0.000058802 -0.001512860 -0.000939499 4 1 0.001232405 -0.002276413 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005302133 RMS 0.001879849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358218 RMS 0.001473570 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.67D-04 DEPred=-3.21D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 8.4853D-01 2.8984D-01 Trust test= 1.46D+00 RLast= 9.66D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36830 R2 0.18230 0.36830 R3 -0.00812 -0.00812 0.50154 A1 0.01019 0.01019 0.01058 0.07624 A2 0.01133 0.01133 -0.00871 -0.04731 0.14220 A3 0.01133 0.01133 -0.00871 -0.04731 -0.01780 D1 -0.01607 -0.01607 -0.01460 -0.00607 0.00043 A3 D1 A3 0.14220 D1 0.00043 0.03661 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03579 0.16000 0.17020 0.18600 0.50039 Eigenvalues --- 0.55534 RFO step: Lambda=-6.52068949D-05 EMin= 3.57921213D-02 Quartic linear search produced a step of 0.62572. Iteration 1 RMS(Cart)= 0.01715334 RMS(Int)= 0.00094731 Iteration 2 RMS(Cart)= 0.00041956 RMS(Int)= 0.00083632 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00083632 ClnCor: largest displacement from symmetrization is 3.42D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92023 -0.00024 0.00047 0.00240 0.00287 1.92309 R2 1.92023 -0.00024 0.00047 0.00240 0.00287 1.92309 R3 1.91533 0.00213 -0.00168 0.00763 0.00595 1.92128 A1 1.87599 -0.00080 -0.03112 0.00040 -0.03226 1.84373 A2 1.87087 -0.00147 -0.01184 -0.01081 -0.02323 1.84765 A3 1.87087 -0.00147 -0.01184 -0.01081 -0.02323 1.84765 D1 -2.00974 0.00236 0.04902 0.01007 0.05771 -1.95203 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.032660 0.001800 NO RMS Displacement 0.017322 0.001200 NO Predicted change in Energy=-1.363196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.037740 0.123564 0.000000 2 1 0 -0.543168 -0.226829 -0.810798 3 1 0 -0.543168 -0.226829 0.810798 4 1 0 0.856781 -0.359656 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017657 0.000000 3 H 1.017657 1.621597 0.000000 4 H 1.016696 1.623236 1.623236 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.118971 0.000000 2 1 0 0.468743 -0.279166 0.810798 3 1 0 0.468743 -0.279166 -0.810798 4 1 0 -0.937485 -0.274464 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 294.4878782 293.8749950 190.4408788 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9016817910 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gj2118\1STYEARCOMPLAB\GJ2118_nh3_optimisation_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001497 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993793. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577666208 A.U. after 9 cycles NFock= 9 Conv=0.52D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000990500 0.000689205 0.000000000 2 1 0.000095155 -0.000058297 -0.000334477 3 1 0.000095155 -0.000058297 0.000334477 4 1 0.000800189 -0.000572611 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990500 RMS 0.000471958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976198 RMS 0.000427130 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.26D-04 DEPred=-1.36D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 8.4853D-01 2.2252D-01 Trust test= 9.27D-01 RLast= 7.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36738 R2 0.18138 0.36738 R3 -0.00728 -0.00728 0.49546 A1 0.00822 0.00822 0.01485 0.08147 A2 0.01027 0.01027 -0.00365 -0.04619 0.14075 A3 0.01027 0.01027 -0.00365 -0.04619 -0.01925 D1 -0.02200 -0.02200 -0.02494 -0.01258 0.00129 A3 D1 A3 0.14075 D1 0.00129 0.04126 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04224 0.16000 0.16874 0.18600 0.49617 Eigenvalues --- 0.55315 RFO step: Lambda=-3.17244820D-06 EMin= 4.22388561D-02 Quartic linear search produced a step of 0.01796. Iteration 1 RMS(Cart)= 0.00096302 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000931 ClnCor: largest displacement from symmetrization is 1.54D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92309 0.00024 0.00005 0.00045 0.00050 1.92360 R2 1.92309 0.00024 0.00005 0.00045 0.00050 1.92360 R3 1.92128 0.00098 0.00011 0.00182 0.00192 1.92320 A1 1.84373 0.00027 -0.00058 0.00181 0.00121 1.84494 A2 1.84765 -0.00025 -0.00042 -0.00117 -0.00159 1.84605 A3 1.84765 -0.00025 -0.00042 -0.00117 -0.00159 1.84605 D1 -1.95203 -0.00009 0.00104 -0.00105 -0.00002 -1.95205 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-1.627942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.038356 0.124190 0.000000 2 1 0 -0.542859 -0.226952 -0.811383 3 1 0 -0.542859 -0.226952 0.811383 4 1 0 0.856779 -0.360036 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017923 0.000000 3 H 1.017923 1.622766 0.000000 4 H 1.017713 1.623281 1.623281 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119196 0.000000 2 1 0 0.468650 -0.278537 0.811383 3 1 0 0.468650 -0.278537 -0.811383 4 1 0 -0.937301 -0.277299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 293.9055848 293.7136179 190.3427668 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8958852430 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gj2118\1STYEARCOMPLAB\GJ2118_nh3_optimisation_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000984 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993793. 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. SCF Done: E(RB3LYP) = -56.5577686099 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000238457 0.000126771 0.000000000 2 1 0.000041180 -0.000003221 -0.000074926 3 1 0.000041180 -0.000003221 0.000074926 4 1 0.000156096 -0.000120329 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238457 RMS 0.000102639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194556 RMS 0.000090772 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.99D-06 DEPred=-1.63D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-03 DXNew= 8.4853D-01 9.8397D-03 Trust test= 1.22D+00 RLast= 3.28D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36450 R2 0.17850 0.36450 R3 -0.01712 -0.01712 0.44417 A1 0.00372 0.00372 -0.01097 0.07167 A2 0.01433 0.01433 0.01338 -0.03864 0.13549 A3 0.01433 0.01433 0.01338 -0.03864 -0.02451 D1 -0.01985 -0.01985 -0.01673 -0.00980 -0.00096 A3 D1 A3 0.13549 D1 -0.00096 0.04046 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04283 0.14651 0.16000 0.18600 0.44175 Eigenvalues --- 0.55108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.09726183D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28844 -0.28844 Iteration 1 RMS(Cart)= 0.00034515 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 5.51D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92360 0.00004 0.00014 -0.00005 0.00010 1.92369 R2 1.92360 0.00004 0.00014 -0.00005 0.00010 1.92369 R3 1.92320 0.00019 0.00055 -0.00008 0.00048 1.92368 A1 1.84494 0.00008 0.00035 0.00030 0.00065 1.84559 A2 1.84605 -0.00007 -0.00046 0.00000 -0.00046 1.84559 A3 1.84605 -0.00007 -0.00046 0.00000 -0.00046 1.84559 D1 -1.95205 -0.00003 -0.00001 -0.00033 -0.00034 -1.95239 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.130468D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0179 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0177 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 105.7075 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 105.7711 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 105.7711 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -111.8443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.038356 0.124190 0.000000 2 1 0 -0.542859 -0.226952 -0.811383 3 1 0 -0.542859 -0.226952 0.811383 4 1 0 0.856779 -0.360036 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017923 0.000000 3 H 1.017923 1.622766 0.000000 4 H 1.017713 1.623281 1.623281 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119196 0.000000 2 1 0 0.468650 -0.278537 0.811383 3 1 0 0.468650 -0.278537 -0.811383 4 1 0 -0.937301 -0.277299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 293.9055848 293.7136179 190.3427668 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30564 -0.84470 -0.45044 -0.45023 -0.25316 Alpha virt. eigenvalues -- 0.07989 0.16923 0.16930 0.67840 0.67861 Alpha virt. eigenvalues -- 0.71437 0.87557 0.87567 0.88562 1.13370 Alpha virt. eigenvalues -- 1.41867 1.41893 1.83067 2.09383 2.24217 Alpha virt. eigenvalues -- 2.24245 2.34635 2.34690 2.79262 2.95090 Alpha virt. eigenvalues -- 2.95104 3.19888 3.42911 3.42911 3.90473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30564 -0.84470 -0.45044 -0.45023 -0.25316 1 1 N 1S 0.99274 -0.20027 0.00003 0.00000 -0.07651 2 2S 0.03460 0.41530 -0.00007 0.00000 0.16187 3 2PX 0.00000 -0.00007 0.47879 0.00000 0.00051 4 2PY -0.00146 -0.10801 -0.00040 0.00000 0.55315 5 2PZ 0.00000 0.00000 0.00000 0.47880 0.00000 6 3S 0.00386 0.41229 -0.00009 0.00000 0.35242 7 3PX 0.00000 -0.00002 0.23036 0.00000 0.00041 8 3PY 0.00028 -0.04822 -0.00020 0.00000 0.45266 9 3PZ 0.00000 0.00000 0.00000 0.23047 0.00000 10 4XX -0.00795 -0.00785 -0.01181 0.00000 0.00275 11 4YY -0.00810 -0.01070 0.00005 0.00000 -0.03760 12 4ZZ -0.00795 -0.00786 0.01178 0.00000 0.00276 13 4XY 0.00000 -0.00001 -0.02981 0.00000 -0.00004 14 4XZ 0.00000 0.00000 0.00000 0.01359 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02983 0.00000 16 2 H 1S 0.00011 0.14704 0.14126 0.24457 -0.06576 17 2S -0.00042 0.02020 0.10488 0.18170 -0.06988 18 3PX 0.00012 -0.00917 0.00806 -0.00874 0.00212 19 3PY -0.00007 0.00522 0.00343 0.00596 0.01563 20 3PZ 0.00021 -0.01588 -0.00875 -0.00203 0.00365 21 3 H 1S 0.00011 0.14704 0.14126 -0.24457 -0.06576 22 2S -0.00042 0.02020 0.10488 -0.18170 -0.06988 23 3PX 0.00012 -0.00917 0.00806 0.00874 0.00212 24 3PY -0.00007 0.00522 0.00343 -0.00596 0.01563 25 3PZ -0.00021 0.01588 0.00875 -0.00203 -0.00365 26 4 H 1S 0.00011 0.14709 -0.28242 0.00000 -0.06581 27 2S -0.00042 0.02020 -0.20964 0.00000 -0.06991 28 3PX -0.00024 0.01835 -0.00708 0.00000 -0.00420 29 3PY -0.00007 0.00520 -0.00687 0.00000 0.01564 30 3PZ 0.00000 0.00000 0.00000 0.01311 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.07989 0.16923 0.16930 0.67840 0.67861 1 1 N 1S -0.12779 0.00000 0.00005 0.00000 0.00006 2 2S 0.16738 0.00000 -0.00007 0.00000 0.00010 3 2PX 0.00005 0.00000 0.41592 0.00000 -0.34643 4 2PY -0.19599 0.00000 -0.00029 0.00000 -0.00020 5 2PZ 0.00000 -0.41594 0.00000 -0.34640 0.00000 6 3S 1.81095 0.00000 -0.00085 0.00000 -0.00080 7 3PX 0.00005 0.00000 1.00272 0.00000 1.08898 8 3PY -0.47367 0.00000 -0.00065 0.00000 -0.00006 9 3PZ 0.00000 -1.00221 0.00000 1.08729 0.00000 10 4XX -0.04057 0.00000 0.00621 0.00000 0.11818 11 4YY -0.03141 0.00000 0.00003 0.00000 -0.00015 12 4ZZ -0.04056 0.00000 -0.00619 0.00000 -0.11788 13 4XY -0.00001 0.00000 -0.01451 0.00000 0.08620 14 4XZ 0.00000 0.00722 0.00000 -0.13621 0.00000 15 4YZ 0.00000 0.01447 0.00000 0.08634 0.00000 16 2 H 1S -0.05313 0.08937 -0.05145 -0.66794 -0.38525 17 2S -0.91791 1.41336 -0.81596 0.13080 0.07454 18 3PX -0.00408 0.00354 0.00600 -0.01980 0.04272 19 3PY 0.00265 -0.00466 0.00269 0.01381 0.00798 20 3PZ -0.00705 -0.00191 -0.00353 0.01972 -0.01981 21 3 H 1S -0.05313 -0.08937 -0.05145 0.66794 -0.38525 22 2S -0.91791 -1.41336 -0.81596 -0.13080 0.07454 23 3PX -0.00408 -0.00354 0.00600 0.01980 0.04272 24 3PY 0.00265 0.00466 0.00269 -0.01381 0.00798 25 3PZ 0.00705 -0.00191 0.00353 0.01972 0.01981 26 4 H 1S -0.05311 0.00000 0.10299 0.00000 0.77159 27 2S -0.91765 0.00000 1.63290 0.00000 -0.14909 28 3PX 0.00816 0.00000 -0.00013 0.00000 0.00827 29 3PY 0.00264 0.00000 -0.00538 0.00000 -0.01599 30 3PZ 0.00000 -0.00807 0.00000 0.05409 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87557 0.87567 0.88562 1.13370 1 1 N 1S 0.01152 0.00000 0.00038 0.06790 -0.07920 2 2S -0.12805 0.00000 -0.00415 -0.67751 -1.49899 3 2PX -0.00052 0.00000 -0.88734 0.00541 0.00007 4 2PY -0.96689 0.00000 0.00112 0.07981 0.15963 5 2PZ 0.00000 -0.88744 0.00000 0.00000 0.00000 6 3S -0.16741 0.00000 0.00665 1.06686 3.95001 7 3PX 0.00015 0.00000 1.54931 -0.00983 0.00008 8 3PY 1.13535 0.00000 -0.00097 0.05475 -0.74722 9 3PZ 0.00000 1.54916 0.00000 0.00000 0.00000 10 4XX -0.08164 0.00000 -0.14604 0.06011 -0.37787 11 4YY -0.04338 0.00000 -0.00107 -0.21491 -0.04259 12 4ZZ -0.08145 0.00000 0.14641 0.05812 -0.37771 13 4XY 0.00000 0.00000 -0.12870 0.00033 0.00064 14 4XZ 0.00000 0.16864 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.12878 0.00000 0.00000 0.00000 16 2 H 1S 0.00375 0.39998 0.23474 0.64518 -0.30295 17 2S 0.20530 -1.37261 -0.79607 -0.58129 -0.77982 18 3PX -0.02642 0.07981 0.01004 0.05597 -0.00949 19 3PY 0.00870 -0.06672 -0.03846 0.01093 -0.08690 20 3PZ -0.04570 0.10180 0.08042 0.09649 -0.01619 21 3 H 1S 0.00375 -0.39998 0.23474 0.64518 -0.30295 22 2S 0.20530 1.37261 -0.79607 -0.58129 -0.77982 23 3PX -0.02642 -0.07981 0.01004 0.05597 -0.00949 24 3PY 0.00870 0.06672 -0.03846 0.01093 -0.08690 25 3PZ 0.04570 0.10180 -0.08042 -0.09649 0.01619 26 4 H 1S 0.00324 0.00000 -0.45818 0.64859 -0.30225 27 2S 0.20520 0.00000 1.58153 -0.59557 -0.78042 28 3PX 0.05280 0.00000 0.14745 -0.11292 0.01873 29 3PY 0.00862 0.00000 0.07695 0.01045 -0.08712 30 3PZ 0.00000 -0.03637 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.41867 1.41893 1.83067 2.09383 2.24217 1 1 N 1S 0.00003 0.00000 -0.06531 0.00000 0.00003 2 2S 0.00036 0.00000 -0.65051 0.00000 -0.00011 3 2PX 0.01936 0.00000 -0.00015 0.00000 -0.15857 4 2PY -0.00008 0.00000 0.01933 0.00000 0.00013 5 2PZ 0.00000 0.01936 0.00000 0.00043 0.00000 6 3S -0.00102 0.00000 1.93002 0.00000 -0.00012 7 3PX 0.15549 0.00000 -0.00031 0.00000 0.69272 8 3PY -0.00005 0.00000 -0.68217 0.00000 -0.00047 9 3PZ 0.00000 0.15541 0.00000 -0.00192 0.00000 10 4XX -0.35665 0.00000 0.25701 0.00000 -0.38878 11 4YY -0.00123 0.00000 -0.87792 0.00000 0.00025 12 4ZZ 0.35811 0.00000 0.25667 0.00000 0.38864 13 4XY 0.51804 0.00000 -0.00130 0.00000 -0.22535 14 4XZ 0.00000 0.41329 0.00000 -0.00150 0.00000 15 4YZ 0.00000 0.51775 0.00000 0.00108 0.00000 16 2 H 1S -0.03701 -0.06439 -0.47194 0.00152 -0.26149 17 2S -0.01369 -0.02396 -0.28016 0.00002 -0.00308 18 3PX -0.18042 0.16360 0.00367 0.50912 -0.37758 19 3PY 0.13523 0.23361 0.22790 0.00029 -0.17756 20 3PZ 0.16377 0.00824 0.00544 -0.29303 -0.05425 21 3 H 1S -0.03701 0.06439 -0.47194 -0.00152 -0.26149 22 2S -0.01369 0.02396 -0.28016 -0.00002 -0.00308 23 3PX -0.18042 -0.16360 0.00367 -0.50912 -0.37758 24 3PY 0.13523 -0.23361 0.22790 -0.00029 -0.17756 25 3PZ -0.16377 0.00824 -0.00544 -0.29303 0.05425 26 4 H 1S 0.07451 0.00000 -0.47188 0.00000 0.52310 27 2S 0.02787 0.00000 -0.28032 0.00000 0.00619 28 3PX 0.10229 0.00000 -0.00640 0.00000 -0.47116 29 3PY -0.26964 0.00000 0.22817 0.00000 0.35584 30 3PZ 0.00000 -0.27495 0.00000 0.58828 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.24245 2.34635 2.34690 2.79262 2.95090 1 1 N 1S 0.00000 0.00000 -0.00005 0.00260 0.00000 2 2S 0.00000 0.00000 -0.00009 -0.15515 0.00000 3 2PX 0.00000 0.00000 0.17598 -0.00032 0.00000 4 2PY 0.00000 0.00000 -0.00026 -0.10014 0.00000 5 2PZ -0.15870 0.17566 0.00000 0.00000 0.03593 6 3S 0.00000 0.00000 0.00065 0.40928 0.00000 7 3PX 0.00000 0.00000 0.06062 0.00012 0.00000 8 3PY 0.00000 0.00000 -0.00035 -0.50865 0.00000 9 3PZ 0.69145 0.06157 0.00000 0.00000 -0.37343 10 4XX 0.00000 0.00000 0.34987 -0.29276 0.00000 11 4YY 0.00000 0.00000 -0.00070 0.76681 0.00000 12 4ZZ 0.00000 0.00000 -0.34937 -0.29470 0.00000 13 4XY 0.00000 0.00000 0.58974 -0.00016 0.00000 14 4XZ 0.44902 -0.40200 0.00000 0.00000 0.75904 15 4YZ -0.22659 0.59000 0.00000 0.00000 0.56617 16 2 H 1S -0.45306 0.29619 0.17116 -0.07342 0.00729 17 2S -0.00429 -0.23656 -0.13666 -0.12519 0.13494 18 3PX -0.05347 0.14831 -0.21932 0.15353 -0.38723 19 3PY -0.30702 -0.50950 -0.29353 0.56297 -0.33467 20 3PZ -0.44108 -0.04729 0.14948 0.26696 0.12236 21 3 H 1S 0.45306 -0.29619 0.17116 -0.07342 -0.00729 22 2S 0.00429 0.23656 -0.13666 -0.12519 -0.13494 23 3PX 0.05347 -0.14831 -0.21932 0.15353 0.38723 24 3PY 0.30702 0.50950 -0.29353 0.56297 0.33467 25 3PZ -0.44108 -0.04729 -0.14948 -0.26696 0.12236 26 4 H 1S 0.00000 0.00000 -0.34283 -0.07324 0.00000 27 2S 0.00000 0.00000 0.27304 -0.12531 0.00000 28 3PX 0.00000 0.00000 0.03975 -0.30748 0.00000 29 3PY 0.00000 0.00000 0.58794 0.56222 0.00000 30 3PZ -0.34409 -0.30611 0.00000 0.00000 0.79323 26 27 28 29 30 V V V V V Eigenvalues -- 2.95104 3.19888 3.42911 3.42911 3.90473 1 1 N 1S -0.00006 -0.20403 0.00028 0.00000 -0.43096 2 2S 0.00055 0.72630 -0.00167 0.00000 0.89641 3 2PX 0.03664 0.00048 0.84142 0.00000 0.00059 4 2PY -0.00079 -0.41197 -0.00012 0.00000 0.39027 5 2PZ 0.00000 0.00000 0.00000 0.84057 0.00000 6 3S 0.00119 2.02313 -0.00235 0.00000 2.57008 7 3PX -0.37305 0.00155 0.98098 0.00000 0.00000 8 3PY -0.00059 -0.40217 -0.00056 0.00000 -0.18347 9 3PZ 0.00000 0.00000 0.00000 0.98006 0.00000 10 4XX -0.65694 -0.11220 -0.82305 0.00000 -1.76572 11 4YY 0.00036 -0.69975 0.00241 0.00000 -1.34697 12 4ZZ 0.65735 -0.11287 0.82260 0.00000 -1.76392 13 4XY 0.56706 -0.00244 -0.88945 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.95007 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.89000 0.00000 16 2 H 1S 0.00393 -0.41740 -0.52052 -0.90201 0.42434 17 2S 0.07712 -0.45583 -0.32330 -0.56050 -0.38185 18 3PX 0.56988 0.33238 0.21377 0.51688 -0.21786 19 3PY -0.19345 -0.28812 -0.23171 -0.40264 0.25291 20 3PZ -0.38593 0.57739 0.51623 0.81043 -0.37788 21 3 H 1S 0.00393 -0.41740 -0.52052 0.90201 0.42434 22 2S 0.07712 -0.45583 -0.32330 0.56050 -0.38185 23 3PX 0.56988 0.33238 0.21377 -0.51688 -0.21786 24 3PY -0.19345 -0.28812 -0.23171 0.40264 0.25291 25 3PZ 0.38593 -0.57739 -0.51623 0.81043 0.37788 26 4 H 1S -0.00850 -0.41592 1.04263 0.00000 0.42536 27 2S -0.15587 -0.45457 0.64800 0.00000 -0.38203 28 3PX -0.10160 -0.66485 1.11030 0.00000 0.43701 29 3PY 0.38775 -0.28733 0.46347 0.00000 0.25288 30 3PZ 0.00000 0.00000 0.00000 -0.08380 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12241 0.39974 3 2PX -0.00002 0.00004 0.45848 4 2PY -0.04428 0.08926 0.00019 0.63530 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45850 6 3S -0.21141 0.45680 0.00022 0.30081 0.00000 7 3PX -0.00004 0.00008 0.22059 0.00027 0.00000 8 3PY -0.04941 0.10651 0.00028 0.51119 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22070 10 4XX -0.01305 -0.00618 -0.01131 0.00477 0.00000 11 4YY -0.00603 -0.02163 0.00001 -0.03927 0.00000 12 4ZZ -0.01305 -0.00618 0.01128 0.00476 0.00000 13 4XY 0.00001 -0.00001 -0.02855 -0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01302 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02856 16 2 H 1S -0.04861 0.10083 0.13518 -0.10463 0.23420 17 2S 0.00178 -0.00588 0.10035 -0.08175 0.17399 18 3PX 0.00359 -0.00692 0.00772 0.00432 -0.00837 19 3PY -0.00462 0.00940 0.00330 0.01617 0.00570 20 3PZ 0.00621 -0.01199 -0.00837 0.00748 -0.00194 21 3 H 1S -0.04861 0.10083 0.13518 -0.10463 -0.23420 22 2S 0.00178 -0.00588 0.10035 -0.08175 -0.17399 23 3PX 0.00359 -0.00692 0.00772 0.00432 0.00837 24 3PY -0.00462 0.00940 0.00330 0.01617 -0.00570 25 3PZ -0.00621 0.01199 0.00837 -0.00748 -0.00194 26 4 H 1S -0.04864 0.10091 -0.27053 -0.10435 0.00000 27 2S 0.00177 -0.00586 -0.20082 -0.08154 0.00000 28 3PX -0.00718 0.01386 -0.00679 -0.00861 0.00000 29 3PY -0.00461 0.00938 -0.00656 0.01618 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 6 7 8 9 10 6 3S 0.58839 7 3PX 0.00023 0.10613 8 3PY 0.27930 0.00028 0.41445 9 3PZ 0.00000 0.00000 0.00000 0.10624 10 4XX -0.00459 -0.00544 0.00325 0.00000 0.00054 11 4YY -0.03539 -0.00001 -0.03302 0.00000 0.00009 12 4ZZ -0.00460 0.00543 0.00325 0.00000 -0.00001 13 4XY -0.00003 -0.01373 -0.00002 0.00000 0.00070 14 4XZ 0.00000 0.00000 0.00000 0.00627 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01375 0.00000 16 2 H 1S 0.07487 0.06502 -0.07377 0.11273 -0.00601 17 2S -0.03261 0.04826 -0.06525 0.08375 -0.00317 18 3PX -0.00607 0.00371 0.00280 -0.00403 -0.00004 19 3PY 0.01533 0.00159 0.01365 0.00275 -0.00008 20 3PZ -0.01052 -0.00403 0.00484 -0.00093 0.00047 21 3 H 1S 0.07487 0.06502 -0.07377 -0.11273 -0.00601 22 2S -0.03261 0.04826 -0.06525 -0.08375 -0.00317 23 3PX -0.00607 0.00371 0.00280 0.00403 -0.00004 24 3PY 0.01533 0.00159 0.01365 -0.00275 -0.00008 25 3PZ 0.01052 0.00403 -0.00484 -0.00093 -0.00047 26 4 H 1S 0.07495 -0.13017 -0.07365 0.00000 0.00400 27 2S -0.03259 -0.09664 -0.06516 0.00000 0.00426 28 3PX 0.01216 -0.00327 -0.00557 0.00000 -0.00014 29 3PY 0.01532 -0.00315 0.01366 0.00000 0.00017 30 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 11 12 13 14 15 11 4YY 0.00319 12 4ZZ 0.00009 0.00054 13 4XY 0.00000 -0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00037 15 4YZ 0.00000 0.00000 0.00000 -0.00081 0.00178 16 2 H 1S 0.00181 0.00065 -0.00842 0.00665 -0.01459 17 2S 0.00484 0.00177 -0.00625 0.00494 -0.01084 18 3PX 0.00004 0.00034 -0.00048 -0.00024 0.00052 19 3PY -0.00129 0.00009 -0.00021 0.00016 -0.00036 20 3PZ 0.00006 0.00006 0.00052 -0.00006 0.00012 21 3 H 1S 0.00181 0.00065 -0.00842 -0.00665 0.01459 22 2S 0.00484 0.00177 -0.00625 -0.00494 0.01084 23 3PX 0.00004 0.00034 -0.00048 0.00024 -0.00052 24 3PY -0.00129 0.00009 -0.00021 -0.00016 0.00036 25 3PZ -0.00006 -0.00006 -0.00052 -0.00006 0.00012 26 4 H 1S 0.00177 -0.00933 0.01684 0.00000 0.00000 27 2S 0.00481 -0.00564 0.01250 0.00000 0.00000 28 3PX -0.00007 -0.00047 0.00042 0.00000 0.00000 29 3PY -0.00129 -0.00016 0.00041 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00036 -0.00078 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13364 0.09861 18 3PX -0.00497 -0.00215 0.00046 19 3PY 0.00336 0.00091 -0.00008 0.00064 20 3PZ -0.00861 -0.00372 0.00020 -0.00014 0.00069 21 3 H 1S -0.02783 -0.04411 0.00357 -0.00246 -0.00663 22 2S -0.04411 -0.03345 0.00420 -0.00342 -0.00225 23 3PX 0.00357 0.00420 0.00015 0.00013 0.00013 24 3PY -0.00246 -0.00342 0.00013 0.00050 -0.00009 25 3PZ 0.00663 0.00225 -0.00013 0.00009 -0.00068 26 4 H 1S -0.02788 -0.04410 -0.00753 -0.00246 -0.00021 27 2S -0.04409 -0.03339 -0.00404 -0.00341 0.00251 28 3PX 0.00395 -0.00016 -0.00047 0.00001 -0.00049 29 3PY -0.00247 -0.00342 -0.00014 0.00050 0.00007 30 3PZ 0.00641 0.00476 -0.00023 0.00016 -0.00005 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13364 0.09861 23 3PX -0.00497 -0.00215 0.00046 24 3PY 0.00336 0.00091 -0.00008 0.00064 25 3PZ 0.00861 0.00372 -0.00020 0.00014 0.00069 26 4 H 1S -0.02788 -0.04410 -0.00753 -0.00246 0.00021 27 2S -0.04409 -0.03339 -0.00404 -0.00341 -0.00251 28 3PX 0.00395 -0.00016 -0.00047 0.00001 0.00049 29 3PY -0.00247 -0.00342 -0.00014 0.00050 -0.00007 30 3PZ -0.00641 -0.00476 0.00023 -0.00016 -0.00005 26 27 28 29 30 26 4 H 1S 0.21145 27 2S 0.13355 0.09849 28 3PX 0.00995 0.00430 0.00081 29 3PY 0.00335 0.00090 0.00016 0.00064 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39974 3 2PX 0.00000 0.00000 0.45848 4 2PY 0.00000 0.00000 0.00000 0.63530 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45850 6 3S -0.03634 0.35426 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11455 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.26546 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11461 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00030 -0.01375 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 0.02019 0.01326 0.06055 17 2S 0.00014 -0.00249 0.00900 0.00622 0.02703 18 3PX -0.00009 0.00102 0.00027 0.00041 0.00163 19 3PY -0.00009 0.00118 0.00031 0.00107 0.00094 20 3PZ -0.00026 0.00306 0.00163 0.00123 0.00037 21 3 H 1S -0.00165 0.02604 0.02019 0.01326 0.06055 22 2S 0.00014 -0.00249 0.00900 0.00622 0.02703 23 3PX -0.00009 0.00102 0.00027 0.00041 0.00163 24 3PY -0.00009 0.00118 0.00031 0.00107 0.00094 25 3PZ -0.00026 0.00306 0.00163 0.00123 0.00037 26 4 H 1S -0.00166 0.02607 0.08085 0.01319 0.00000 27 2S 0.00014 -0.00248 0.03604 0.00619 0.00000 28 3PX -0.00034 0.00409 0.00205 0.00164 0.00000 29 3PY -0.00009 0.00117 0.00125 0.00108 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 6 7 8 9 10 6 3S 0.58839 7 3PX 0.00000 0.10613 8 3PY 0.00000 0.00000 0.41445 9 3PZ 0.00000 0.00000 0.00000 0.10624 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.02372 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00308 0.00000 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 0.03037 0.01657 0.01595 0.04973 -0.00133 17 2S -0.02292 0.01195 0.01371 0.03590 -0.00125 18 3PX 0.00060 0.00065 0.00016 0.00047 0.00000 19 3PY 0.00128 0.00009 0.00263 0.00027 -0.00001 20 3PZ 0.00179 0.00047 0.00048 -0.00004 -0.00011 21 3 H 1S 0.03037 0.01657 0.01595 0.04973 -0.00133 22 2S -0.02292 0.01195 0.01371 0.03590 -0.00125 23 3PX 0.00060 0.00065 0.00016 0.00047 0.00000 24 3PY 0.00128 0.00009 0.00263 0.00027 -0.00001 25 3PZ 0.00179 0.00047 0.00048 -0.00004 -0.00011 26 4 H 1S 0.03040 0.06635 0.01588 0.00000 0.00182 27 2S -0.02290 0.04786 0.01365 0.00000 0.00188 28 3PX 0.00239 0.00009 0.00063 0.00000 -0.00004 29 3PY 0.00127 0.00036 0.00263 0.00000 0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00146 0.00000 11 12 13 14 15 11 4YY 0.00319 12 4ZZ 0.00003 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00037 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00036 0.00025 0.00097 0.00156 0.00290 17 2S 0.00188 0.00076 0.00015 0.00024 0.00044 18 3PX 0.00000 -0.00009 0.00002 -0.00002 0.00009 19 3PY 0.00008 0.00002 -0.00002 0.00003 -0.00005 20 3PZ -0.00001 -0.00001 0.00009 0.00001 0.00002 21 3 H 1S 0.00036 0.00025 0.00097 0.00156 0.00290 22 2S 0.00188 0.00076 0.00015 0.00024 0.00044 23 3PX 0.00000 -0.00009 0.00002 -0.00002 0.00009 24 3PY 0.00008 0.00002 -0.00002 0.00003 -0.00005 25 3PZ -0.00001 -0.00001 0.00009 0.00001 0.00002 26 4 H 1S 0.00035 -0.00134 0.00386 0.00000 0.00000 27 2S 0.00187 -0.00213 0.00059 0.00000 0.00000 28 3PX -0.00002 -0.00006 0.00011 0.00000 0.00000 29 3PY 0.00008 -0.00001 -0.00006 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00011 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00046 19 3PY 0.00000 0.00000 0.00000 0.00064 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 21 3 H 1S -0.00096 -0.00845 0.00000 0.00000 0.00027 22 2S -0.00845 -0.01567 0.00000 0.00000 0.00027 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01563 0.00042 0.00000 -0.00015 28 3PX 0.00014 -0.00002 0.00002 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00013 0.00028 0.00001 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00046 24 3PY 0.00000 0.00000 0.00000 0.00064 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01563 0.00042 0.00000 -0.00015 28 3PX 0.00014 -0.00002 0.00002 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00013 0.00028 0.00001 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21145 27 2S 0.08792 0.09849 28 3PX 0.00000 0.00000 0.00081 29 3PY 0.00000 0.00000 0.00000 0.00064 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79166 3 2PX 0.75603 4 2PY 0.96727 5 2PZ 0.75599 6 3S 0.90982 7 3PX 0.39477 8 3PY 0.77855 9 3PZ 0.39496 10 4XX -0.00878 11 4YY -0.02764 12 4ZZ -0.00880 13 4XY 0.00868 14 4XZ 0.00389 15 4YZ 0.00869 16 2 H 1S 0.51681 17 2S 0.21969 18 3PX 0.00628 19 3PY 0.00837 20 3PZ 0.00986 21 3 H 1S 0.51681 22 2S 0.21969 23 3PX 0.00628 24 3PY 0.00837 25 3PZ 0.00986 26 4 H 1S 0.51689 27 2S 0.21951 28 3PX 0.01166 29 3PY 0.00837 30 3PZ 0.00449 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702978 0.338012 0.338012 0.338062 2 H 0.338012 0.487764 -0.032409 -0.032356 3 H 0.338012 -0.032409 0.487764 -0.032356 4 H 0.338062 -0.032356 -0.032356 0.487564 Mulliken charges: 1 1 N -0.717065 2 H 0.238990 3 H 0.238990 4 H 0.239086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -1.8462 Z= 0.0000 Tot= 1.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1573 YY= -8.7224 ZZ= -6.1603 XY= -0.0025 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8560 YY= -1.7090 ZZ= 0.8530 XY= -0.0025 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7707 YYY= -1.6141 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.8490 XXZ= 0.0000 XZZ= 0.7681 YZZ= -0.8497 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7128 YYYY= -9.7118 ZZZZ= -9.7157 XXXY= 0.3118 XXXZ= 0.0000 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2736 XXZZ= -3.2381 YYZZ= -3.2726 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3113 N-N= 1.189588524298D+01 E-N=-1.556716188749D+02 KE= 5.604636139210D+01 Symmetry A' KE= 5.342598508291D+01 Symmetry A" KE= 2.620376309194D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305640 21.960779 2 O -0.844697 1.812623 3 O -0.450436 1.310256 4 O -0.450235 1.310188 5 O -0.253162 1.629335 6 V 0.079886 1.024043 7 V 0.169235 1.055059 8 V 0.169304 1.054797 9 V 0.678399 1.653172 10 V 0.678613 1.653223 11 V 0.714374 2.707863 12 V 0.875573 2.900528 13 V 0.875674 2.900794 14 V 0.885624 2.592308 15 V 1.133705 2.048018 16 V 1.418669 2.413142 17 V 1.418925 2.413392 18 V 1.830667 2.870033 19 V 2.093829 2.922728 20 V 2.242175 3.247537 21 V 2.242450 3.248354 22 V 2.346354 3.392799 23 V 2.346903 3.393962 24 V 2.792623 3.726885 25 V 2.950898 3.924686 26 V 2.951036 3.924960 27 V 3.198884 5.752951 28 V 3.429106 5.353438 29 V 3.429107 5.352086 30 V 3.904732 8.820899 Total kinetic energy from orbitals= 5.604636139210D+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: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16801 2 N 1 S Val( 2S) 1.53289 -0.57728 3 N 1 S Ryd( 3S) 0.00043 1.20845 4 N 1 S Ryd( 4S) 0.00000 3.73003 5 N 1 px Val( 2p) 1.37251 -0.16291 6 N 1 px Ryd( 3p) 0.00158 0.77571 7 N 1 py Val( 2p) 1.83306 -0.21387 8 N 1 py Ryd( 3p) 0.00520 0.73497 9 N 1 pz Val( 2p) 1.37254 -0.16297 10 N 1 pz Ryd( 3p) 0.00158 0.77562 11 N 1 dxy Ryd( 3d) 0.00163 2.29426 12 N 1 dxz Ryd( 3d) 0.00016 2.41124 13 N 1 dyz Ryd( 3d) 0.00163 2.29444 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16351 15 N 1 dz2 Ryd( 3d) 0.00060 2.32797 16 H 2 S Val( 1S) 0.62252 0.13600 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00039 2.47331 19 H 2 py Ryd( 2p) 0.00066 2.40577 20 H 2 pz Ryd( 2p) 0.00048 2.77985 21 H 3 S Val( 1S) 0.62252 0.13600 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00039 2.47331 24 H 3 py Ryd( 2p) 0.00066 2.40577 25 H 3 pz Ryd( 2p) 0.00048 2.77985 26 H 4 S Val( 1S) 0.62248 0.13625 27 H 4 S Ryd( 2S) 0.00093 0.57840 28 H 4 px Ryd( 2p) 0.00053 2.93430 29 H 4 py Ryd( 2p) 0.00066 2.40539 30 H 4 pz Ryd( 2p) 0.00034 2.31998 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12511 1.99982 6.11100 0.01430 8.12511 H 2 0.37503 0.00000 0.62252 0.00246 0.62497 H 3 0.37503 0.00000 0.62252 0.00246 0.62497 H 4 0.37506 0.00000 0.62248 0.00246 0.62494 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99908) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.4076 0.0138 -0.2912 0.0051 0.7062 0.0239 -0.0140 0.0075 -0.0243 -0.0034 0.0031 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0145 0.0072 -0.0250 2. (1.99908) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.4076 0.0138 -0.2912 0.0051 -0.7062 -0.0239 -0.0140 -0.0075 0.0243 -0.0034 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0145 0.0072 0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.89%)p 3.01( 75.03%)d 0.00( 0.09%) -0.0001 -0.4988 -0.0059 0.0000 0.8156 0.0277 0.2903 -0.0052 0.0000 0.0000 -0.0281 0.0000 0.0000 -0.0032 0.0082 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 -0.0289 -0.0072 0.0000 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.36%)p 2.94( 74.54%)d 0.00( 0.10%) 0.0001 0.5035 -0.0120 0.0000 0.0007 0.0000 0.8619 -0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.0155 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.41( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0002 -0.5217 0.0019 17. (0.00045) RY*( 2) H 2 s( 26.58%)p 2.76( 73.42%) -0.0017 0.5156 0.0710 0.8435 0.1327 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0035 0.8663 0.0035 -0.4996 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0002 -0.5217 -0.0019 21. (0.00045) RY*( 2) H 3 s( 26.58%)p 2.76( 73.42%) -0.0017 0.5156 0.0710 0.8435 -0.1327 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0035 0.8663 0.0035 0.4996 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.71%)p 0.38( 27.29%) 0.0038 0.8527 -0.0021 -0.5224 0.0000 25. (0.00045) RY*( 2) H 4 s( 26.66%)p 2.75( 73.34%) -0.0017 0.5163 -0.1495 0.8433 0.0000 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.03%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 37.1 319.7 34.9 325.8 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 142.9 319.7 145.1 325.8 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 90.0 202.9 90.0 198.7 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 90.0 -- -- -- -- 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.16 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99908 -0.60416 2. BD ( 1) N 1 - H 3 1.99908 -0.60416 3. BD ( 1) N 1 - H 4 1.99909 -0.60438 4. CR ( 1) N 1 1.99982 -14.16761 5. LP ( 1) N 1 1.99721 -0.31750 24(v),16(v),20(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20809 7. RY*( 2) N 1 0.00000 3.73003 8. RY*( 3) N 1 0.00000 0.77344 9. RY*( 4) N 1 0.00000 0.73749 10. RY*( 5) N 1 0.00000 0.77334 11. RY*( 6) N 1 0.00000 2.29036 12. RY*( 7) N 1 0.00000 2.40921 13. RY*( 8) N 1 0.00000 2.29077 14. RY*( 9) N 1 0.00000 2.16417 15. RY*( 10) N 1 0.00000 2.32692 16. RY*( 1) H 2 0.00112 1.11312 17. RY*( 2) H 2 0.00045 1.84865 18. RY*( 3) H 2 0.00034 2.31987 19. RY*( 4) H 2 0.00000 2.94730 20. RY*( 1) H 3 0.00112 1.11312 21. RY*( 2) H 3 0.00045 1.84865 22. RY*( 3) H 3 0.00034 2.31987 23. RY*( 4) H 3 0.00000 2.94730 24. RY*( 1) H 4 0.00112 1.11431 25. RY*( 2) H 4 0.00045 1.84747 26. RY*( 3) H 4 0.00034 2.31998 27. RY*( 4) H 4 0.00000 2.94766 28. BD*( 1) N 1 - H 2 0.00000 0.48626 29. BD*( 1) N 1 - H 3 0.00000 0.48626 30. BD*( 1) N 1 - H 4 0.00000 0.48671 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKLB-L1TR1-027|FOpt|RB3LYP|6-31G(d,p)|H3N1|GJ211 8|26-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||NH3 optimisation||0,1|N,-0.0383555118 ,0.1241901217,0.0000000001|H,-0.542859486,-0.2269516194,-0.8113830049| H,-0.5428594814,-0.2269516194,0.811383008|H,0.8567789651,-0.360035873, -0.0000000024||Version=EM64W-G09RevD.01|State=1-A'|HF=-56.5577686|RMSD =1.565e-009|RMSF=1.026e-004|Dipole=-0.0690249,-0.723079,0.|Quadrupole= 0.6193768,-1.2535759,0.634199,-0.1795472,0.,0.|PG=CS [SG(H1N1),X(H2)]| |@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 13:49:50 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gj2118\1STYEARCOMPLAB\GJ2118_nh3_optimisation_pop.chk" ---------------- NH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0383555118,0.1241901217,0.0000000001 H,0,-0.542859486,-0.2269516194,-0.8113830049 H,0,-0.5428594814,-0.2269516194,0.811383008 H,0,0.8567789651,-0.360035873,-0.0000000024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0179 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0177 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7075 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7711 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7711 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8443 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.038356 0.124190 0.000000 2 1 0 -0.542859 -0.226952 -0.811383 3 1 0 -0.542859 -0.226952 0.811383 4 1 0 0.856779 -0.360036 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017923 0.000000 3 H 1.017923 1.622766 0.000000 4 H 1.017713 1.623281 1.623281 0.000000 Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.119196 0.000000 2 1 0 0.468650 -0.278537 0.811383 3 1 0 0.468650 -0.278537 -0.811383 4 1 0 -0.937301 -0.277299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 293.9055848 293.7136179 190.3427668 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8958852430 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gj2118\1STYEARCOMPLAB\GJ2118_nh3_optimisation_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=993793. 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. SCF Done: E(RB3LYP) = -56.5577686099 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970380. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.04D-15 8.33D-09 XBig12= 4.72D+00 1.32D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.04D-15 8.33D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 1.04D-15 8.33D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 1.04D-15 8.33D-09 XBig12= 1.35D-06 4.92D-04. 10 vectors produced by pass 4 Test12= 1.04D-15 8.33D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 1.04D-15 8.33D-09 XBig12= 9.34D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 62 with 12 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30564 -0.84470 -0.45044 -0.45023 -0.25316 Alpha virt. eigenvalues -- 0.07989 0.16923 0.16930 0.67840 0.67861 Alpha virt. eigenvalues -- 0.71437 0.87557 0.87567 0.88562 1.13370 Alpha virt. eigenvalues -- 1.41867 1.41893 1.83067 2.09383 2.24217 Alpha virt. eigenvalues -- 2.24245 2.34635 2.34690 2.79262 2.95090 Alpha virt. eigenvalues -- 2.95104 3.19888 3.42911 3.42911 3.90473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30564 -0.84470 -0.45044 -0.45023 -0.25316 1 1 N 1S 0.99274 -0.20027 0.00003 0.00000 -0.07651 2 2S 0.03460 0.41530 -0.00007 0.00000 0.16187 3 2PX 0.00000 -0.00007 0.47879 0.00000 0.00051 4 2PY -0.00146 -0.10801 -0.00040 0.00000 0.55315 5 2PZ 0.00000 0.00000 0.00000 0.47880 0.00000 6 3S 0.00386 0.41229 -0.00009 0.00000 0.35242 7 3PX 0.00000 -0.00002 0.23036 0.00000 0.00041 8 3PY 0.00028 -0.04822 -0.00020 0.00000 0.45266 9 3PZ 0.00000 0.00000 0.00000 0.23047 0.00000 10 4XX -0.00795 -0.00785 -0.01181 0.00000 0.00275 11 4YY -0.00810 -0.01070 0.00005 0.00000 -0.03760 12 4ZZ -0.00795 -0.00786 0.01178 0.00000 0.00276 13 4XY 0.00000 -0.00001 -0.02981 0.00000 -0.00004 14 4XZ 0.00000 0.00000 0.00000 0.01359 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02983 0.00000 16 2 H 1S 0.00011 0.14704 0.14126 0.24457 -0.06576 17 2S -0.00042 0.02020 0.10488 0.18170 -0.06988 18 3PX 0.00012 -0.00917 0.00806 -0.00874 0.00212 19 3PY -0.00007 0.00522 0.00343 0.00596 0.01563 20 3PZ 0.00021 -0.01588 -0.00875 -0.00203 0.00365 21 3 H 1S 0.00011 0.14704 0.14126 -0.24457 -0.06576 22 2S -0.00042 0.02020 0.10488 -0.18170 -0.06988 23 3PX 0.00012 -0.00917 0.00806 0.00874 0.00212 24 3PY -0.00007 0.00522 0.00343 -0.00596 0.01563 25 3PZ -0.00021 0.01588 0.00875 -0.00203 -0.00365 26 4 H 1S 0.00011 0.14709 -0.28242 0.00000 -0.06581 27 2S -0.00042 0.02020 -0.20964 0.00000 -0.06991 28 3PX -0.00024 0.01835 -0.00708 0.00000 -0.00420 29 3PY -0.00007 0.00520 -0.00687 0.00000 0.01564 30 3PZ 0.00000 0.00000 0.00000 0.01311 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.07989 0.16923 0.16930 0.67840 0.67861 1 1 N 1S -0.12779 0.00000 0.00005 0.00000 0.00006 2 2S 0.16738 0.00000 -0.00007 0.00000 0.00010 3 2PX 0.00005 0.00000 0.41592 0.00000 -0.34643 4 2PY -0.19599 0.00000 -0.00029 0.00000 -0.00020 5 2PZ 0.00000 -0.41594 0.00000 -0.34640 0.00000 6 3S 1.81095 0.00000 -0.00085 0.00000 -0.00080 7 3PX 0.00005 0.00000 1.00272 0.00000 1.08898 8 3PY -0.47367 0.00000 -0.00065 0.00000 -0.00006 9 3PZ 0.00000 -1.00221 0.00000 1.08729 0.00000 10 4XX -0.04057 0.00000 0.00621 0.00000 0.11818 11 4YY -0.03141 0.00000 0.00003 0.00000 -0.00015 12 4ZZ -0.04056 0.00000 -0.00619 0.00000 -0.11788 13 4XY -0.00001 0.00000 -0.01451 0.00000 0.08620 14 4XZ 0.00000 0.00722 0.00000 -0.13621 0.00000 15 4YZ 0.00000 0.01447 0.00000 0.08634 0.00000 16 2 H 1S -0.05313 0.08937 -0.05145 -0.66794 -0.38525 17 2S -0.91791 1.41336 -0.81596 0.13080 0.07454 18 3PX -0.00408 0.00354 0.00600 -0.01980 0.04272 19 3PY 0.00265 -0.00466 0.00269 0.01381 0.00798 20 3PZ -0.00705 -0.00191 -0.00353 0.01972 -0.01981 21 3 H 1S -0.05313 -0.08937 -0.05145 0.66794 -0.38525 22 2S -0.91791 -1.41336 -0.81596 -0.13080 0.07454 23 3PX -0.00408 -0.00354 0.00600 0.01980 0.04272 24 3PY 0.00265 0.00466 0.00269 -0.01381 0.00798 25 3PZ 0.00705 -0.00191 0.00353 0.01972 0.01981 26 4 H 1S -0.05311 0.00000 0.10299 0.00000 0.77159 27 2S -0.91765 0.00000 1.63290 0.00000 -0.14909 28 3PX 0.00816 0.00000 -0.00013 0.00000 0.00827 29 3PY 0.00264 0.00000 -0.00538 0.00000 -0.01599 30 3PZ 0.00000 -0.00807 0.00000 0.05409 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87557 0.87567 0.88562 1.13370 1 1 N 1S 0.01152 0.00000 0.00038 0.06790 -0.07920 2 2S -0.12805 0.00000 -0.00415 -0.67751 -1.49899 3 2PX -0.00052 0.00000 -0.88734 0.00541 0.00007 4 2PY -0.96689 0.00000 0.00112 0.07981 0.15963 5 2PZ 0.00000 -0.88744 0.00000 0.00000 0.00000 6 3S -0.16741 0.00000 0.00665 1.06686 3.95001 7 3PX 0.00015 0.00000 1.54931 -0.00983 0.00008 8 3PY 1.13535 0.00000 -0.00097 0.05475 -0.74722 9 3PZ 0.00000 1.54916 0.00000 0.00000 0.00000 10 4XX -0.08164 0.00000 -0.14604 0.06011 -0.37787 11 4YY -0.04338 0.00000 -0.00107 -0.21491 -0.04259 12 4ZZ -0.08145 0.00000 0.14641 0.05812 -0.37771 13 4XY 0.00000 0.00000 -0.12870 0.00033 0.00064 14 4XZ 0.00000 0.16864 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.12878 0.00000 0.00000 0.00000 16 2 H 1S 0.00375 0.39998 0.23474 0.64518 -0.30295 17 2S 0.20530 -1.37261 -0.79607 -0.58129 -0.77982 18 3PX -0.02642 0.07981 0.01004 0.05597 -0.00949 19 3PY 0.00870 -0.06672 -0.03846 0.01093 -0.08690 20 3PZ -0.04570 0.10180 0.08042 0.09649 -0.01619 21 3 H 1S 0.00375 -0.39998 0.23474 0.64518 -0.30295 22 2S 0.20530 1.37261 -0.79607 -0.58129 -0.77982 23 3PX -0.02642 -0.07981 0.01004 0.05597 -0.00949 24 3PY 0.00870 0.06672 -0.03846 0.01093 -0.08690 25 3PZ 0.04570 0.10180 -0.08042 -0.09649 0.01619 26 4 H 1S 0.00324 0.00000 -0.45818 0.64859 -0.30225 27 2S 0.20520 0.00000 1.58153 -0.59557 -0.78042 28 3PX 0.05280 0.00000 0.14745 -0.11292 0.01873 29 3PY 0.00862 0.00000 0.07695 0.01045 -0.08712 30 3PZ 0.00000 -0.03637 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.41867 1.41893 1.83067 2.09383 2.24217 1 1 N 1S 0.00003 0.00000 -0.06531 0.00000 0.00003 2 2S 0.00036 0.00000 -0.65051 0.00000 -0.00011 3 2PX 0.01936 0.00000 -0.00015 0.00000 -0.15857 4 2PY -0.00008 0.00000 0.01933 0.00000 0.00013 5 2PZ 0.00000 0.01936 0.00000 0.00043 0.00000 6 3S -0.00102 0.00000 1.93002 0.00000 -0.00012 7 3PX 0.15549 0.00000 -0.00031 0.00000 0.69272 8 3PY -0.00005 0.00000 -0.68217 0.00000 -0.00047 9 3PZ 0.00000 0.15541 0.00000 -0.00192 0.00000 10 4XX -0.35665 0.00000 0.25701 0.00000 -0.38878 11 4YY -0.00123 0.00000 -0.87792 0.00000 0.00025 12 4ZZ 0.35811 0.00000 0.25667 0.00000 0.38864 13 4XY 0.51804 0.00000 -0.00130 0.00000 -0.22535 14 4XZ 0.00000 0.41329 0.00000 -0.00150 0.00000 15 4YZ 0.00000 0.51775 0.00000 0.00108 0.00000 16 2 H 1S -0.03701 -0.06439 -0.47194 0.00152 -0.26149 17 2S -0.01369 -0.02396 -0.28016 0.00002 -0.00308 18 3PX -0.18042 0.16360 0.00367 0.50912 -0.37758 19 3PY 0.13523 0.23361 0.22790 0.00029 -0.17756 20 3PZ 0.16377 0.00824 0.00544 -0.29303 -0.05425 21 3 H 1S -0.03701 0.06439 -0.47194 -0.00152 -0.26149 22 2S -0.01369 0.02396 -0.28016 -0.00002 -0.00308 23 3PX -0.18042 -0.16360 0.00367 -0.50912 -0.37758 24 3PY 0.13523 -0.23361 0.22790 -0.00029 -0.17756 25 3PZ -0.16377 0.00824 -0.00544 -0.29303 0.05425 26 4 H 1S 0.07451 0.00000 -0.47188 0.00000 0.52310 27 2S 0.02787 0.00000 -0.28032 0.00000 0.00619 28 3PX 0.10229 0.00000 -0.00640 0.00000 -0.47116 29 3PY -0.26964 0.00000 0.22817 0.00000 0.35584 30 3PZ 0.00000 -0.27495 0.00000 0.58828 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.24245 2.34635 2.34690 2.79262 2.95090 1 1 N 1S 0.00000 0.00000 -0.00005 0.00260 0.00000 2 2S 0.00000 0.00000 -0.00009 -0.15515 0.00000 3 2PX 0.00000 0.00000 0.17598 -0.00032 0.00000 4 2PY 0.00000 0.00000 -0.00026 -0.10014 0.00000 5 2PZ -0.15870 0.17566 0.00000 0.00000 0.03593 6 3S 0.00000 0.00000 0.00065 0.40928 0.00000 7 3PX 0.00000 0.00000 0.06062 0.00012 0.00000 8 3PY 0.00000 0.00000 -0.00035 -0.50865 0.00000 9 3PZ 0.69145 0.06157 0.00000 0.00000 -0.37343 10 4XX 0.00000 0.00000 0.34987 -0.29276 0.00000 11 4YY 0.00000 0.00000 -0.00070 0.76681 0.00000 12 4ZZ 0.00000 0.00000 -0.34937 -0.29470 0.00000 13 4XY 0.00000 0.00000 0.58974 -0.00016 0.00000 14 4XZ 0.44902 -0.40200 0.00000 0.00000 0.75904 15 4YZ -0.22659 0.59000 0.00000 0.00000 0.56617 16 2 H 1S -0.45306 0.29619 0.17116 -0.07342 0.00729 17 2S -0.00429 -0.23656 -0.13666 -0.12519 0.13494 18 3PX -0.05347 0.14831 -0.21932 0.15353 -0.38723 19 3PY -0.30702 -0.50950 -0.29353 0.56297 -0.33467 20 3PZ -0.44108 -0.04729 0.14948 0.26696 0.12236 21 3 H 1S 0.45306 -0.29619 0.17116 -0.07342 -0.00729 22 2S 0.00429 0.23656 -0.13666 -0.12519 -0.13494 23 3PX 0.05347 -0.14831 -0.21932 0.15353 0.38723 24 3PY 0.30702 0.50950 -0.29353 0.56297 0.33467 25 3PZ -0.44108 -0.04729 -0.14948 -0.26696 0.12236 26 4 H 1S 0.00000 0.00000 -0.34283 -0.07324 0.00000 27 2S 0.00000 0.00000 0.27304 -0.12531 0.00000 28 3PX 0.00000 0.00000 0.03975 -0.30748 0.00000 29 3PY 0.00000 0.00000 0.58794 0.56222 0.00000 30 3PZ -0.34409 -0.30611 0.00000 0.00000 0.79323 26 27 28 29 30 V V V V V Eigenvalues -- 2.95104 3.19888 3.42911 3.42911 3.90473 1 1 N 1S -0.00006 -0.20403 0.00028 0.00000 -0.43096 2 2S 0.00055 0.72630 -0.00167 0.00000 0.89641 3 2PX 0.03664 0.00048 0.84142 0.00000 0.00059 4 2PY -0.00079 -0.41197 -0.00012 0.00000 0.39027 5 2PZ 0.00000 0.00000 0.00000 0.84057 0.00000 6 3S 0.00119 2.02313 -0.00235 0.00000 2.57008 7 3PX -0.37305 0.00155 0.98098 0.00000 0.00000 8 3PY -0.00059 -0.40217 -0.00056 0.00000 -0.18347 9 3PZ 0.00000 0.00000 0.00000 0.98006 0.00000 10 4XX -0.65694 -0.11220 -0.82305 0.00000 -1.76572 11 4YY 0.00036 -0.69975 0.00241 0.00000 -1.34697 12 4ZZ 0.65735 -0.11287 0.82260 0.00000 -1.76392 13 4XY 0.56706 -0.00244 -0.88945 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.95007 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.89000 0.00000 16 2 H 1S 0.00393 -0.41740 -0.52052 -0.90201 0.42434 17 2S 0.07712 -0.45583 -0.32330 -0.56050 -0.38185 18 3PX 0.56988 0.33238 0.21377 0.51688 -0.21786 19 3PY -0.19345 -0.28812 -0.23171 -0.40264 0.25291 20 3PZ -0.38593 0.57739 0.51623 0.81043 -0.37788 21 3 H 1S 0.00393 -0.41740 -0.52052 0.90201 0.42434 22 2S 0.07712 -0.45583 -0.32330 0.56050 -0.38185 23 3PX 0.56988 0.33238 0.21377 -0.51688 -0.21786 24 3PY -0.19345 -0.28812 -0.23171 0.40264 0.25291 25 3PZ 0.38593 -0.57739 -0.51623 0.81043 0.37788 26 4 H 1S -0.00850 -0.41592 1.04263 0.00000 0.42536 27 2S -0.15587 -0.45457 0.64800 0.00000 -0.38203 28 3PX -0.10160 -0.66485 1.11030 0.00000 0.43701 29 3PY 0.38775 -0.28733 0.46347 0.00000 0.25288 30 3PZ 0.00000 0.00000 0.00000 -0.08380 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12241 0.39974 3 2PX -0.00002 0.00004 0.45848 4 2PY -0.04428 0.08926 0.00019 0.63530 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45850 6 3S -0.21141 0.45680 0.00022 0.30081 0.00000 7 3PX -0.00004 0.00008 0.22059 0.00027 0.00000 8 3PY -0.04941 0.10651 0.00028 0.51119 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22070 10 4XX -0.01305 -0.00618 -0.01131 0.00477 0.00000 11 4YY -0.00603 -0.02163 0.00001 -0.03927 0.00000 12 4ZZ -0.01305 -0.00618 0.01128 0.00476 0.00000 13 4XY 0.00001 -0.00001 -0.02855 -0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01302 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02856 16 2 H 1S -0.04861 0.10083 0.13518 -0.10463 0.23420 17 2S 0.00178 -0.00588 0.10035 -0.08175 0.17399 18 3PX 0.00359 -0.00692 0.00772 0.00432 -0.00837 19 3PY -0.00462 0.00940 0.00330 0.01617 0.00570 20 3PZ 0.00621 -0.01199 -0.00837 0.00748 -0.00194 21 3 H 1S -0.04861 0.10083 0.13518 -0.10463 -0.23420 22 2S 0.00178 -0.00588 0.10035 -0.08175 -0.17399 23 3PX 0.00359 -0.00692 0.00772 0.00432 0.00837 24 3PY -0.00462 0.00940 0.00330 0.01617 -0.00570 25 3PZ -0.00621 0.01199 0.00837 -0.00748 -0.00194 26 4 H 1S -0.04864 0.10091 -0.27053 -0.10435 0.00000 27 2S 0.00177 -0.00586 -0.20082 -0.08154 0.00000 28 3PX -0.00718 0.01386 -0.00679 -0.00861 0.00000 29 3PY -0.00461 0.00938 -0.00656 0.01618 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 6 7 8 9 10 6 3S 0.58839 7 3PX 0.00023 0.10613 8 3PY 0.27930 0.00028 0.41445 9 3PZ 0.00000 0.00000 0.00000 0.10624 10 4XX -0.00459 -0.00544 0.00325 0.00000 0.00054 11 4YY -0.03539 -0.00001 -0.03302 0.00000 0.00009 12 4ZZ -0.00460 0.00543 0.00325 0.00000 -0.00001 13 4XY -0.00003 -0.01373 -0.00002 0.00000 0.00070 14 4XZ 0.00000 0.00000 0.00000 0.00627 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01375 0.00000 16 2 H 1S 0.07487 0.06502 -0.07377 0.11273 -0.00601 17 2S -0.03261 0.04826 -0.06525 0.08375 -0.00317 18 3PX -0.00607 0.00371 0.00280 -0.00403 -0.00004 19 3PY 0.01533 0.00159 0.01365 0.00275 -0.00008 20 3PZ -0.01052 -0.00403 0.00484 -0.00093 0.00047 21 3 H 1S 0.07487 0.06502 -0.07377 -0.11273 -0.00601 22 2S -0.03261 0.04826 -0.06525 -0.08375 -0.00317 23 3PX -0.00607 0.00371 0.00280 0.00403 -0.00004 24 3PY 0.01533 0.00159 0.01365 -0.00275 -0.00008 25 3PZ 0.01052 0.00403 -0.00484 -0.00093 -0.00047 26 4 H 1S 0.07495 -0.13017 -0.07365 0.00000 0.00400 27 2S -0.03259 -0.09664 -0.06516 0.00000 0.00426 28 3PX 0.01216 -0.00327 -0.00557 0.00000 -0.00014 29 3PY 0.01532 -0.00315 0.01366 0.00000 0.00017 30 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 11 12 13 14 15 11 4YY 0.00319 12 4ZZ 0.00009 0.00054 13 4XY 0.00000 -0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00037 15 4YZ 0.00000 0.00000 0.00000 -0.00081 0.00178 16 2 H 1S 0.00181 0.00065 -0.00842 0.00665 -0.01459 17 2S 0.00484 0.00177 -0.00625 0.00494 -0.01084 18 3PX 0.00004 0.00034 -0.00048 -0.00024 0.00052 19 3PY -0.00129 0.00009 -0.00021 0.00016 -0.00036 20 3PZ 0.00006 0.00006 0.00052 -0.00006 0.00012 21 3 H 1S 0.00181 0.00065 -0.00842 -0.00665 0.01459 22 2S 0.00484 0.00177 -0.00625 -0.00494 0.01084 23 3PX 0.00004 0.00034 -0.00048 0.00024 -0.00052 24 3PY -0.00129 0.00009 -0.00021 -0.00016 0.00036 25 3PZ -0.00006 -0.00006 -0.00052 -0.00006 0.00012 26 4 H 1S 0.00177 -0.00933 0.01684 0.00000 0.00000 27 2S 0.00481 -0.00564 0.01250 0.00000 0.00000 28 3PX -0.00007 -0.00047 0.00042 0.00000 0.00000 29 3PY -0.00129 -0.00016 0.00041 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00036 -0.00078 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13364 0.09861 18 3PX -0.00497 -0.00215 0.00046 19 3PY 0.00336 0.00091 -0.00008 0.00064 20 3PZ -0.00861 -0.00372 0.00020 -0.00014 0.00069 21 3 H 1S -0.02783 -0.04411 0.00357 -0.00246 -0.00663 22 2S -0.04411 -0.03345 0.00420 -0.00342 -0.00225 23 3PX 0.00357 0.00420 0.00015 0.00013 0.00013 24 3PY -0.00246 -0.00342 0.00013 0.00050 -0.00009 25 3PZ 0.00663 0.00225 -0.00013 0.00009 -0.00068 26 4 H 1S -0.02788 -0.04410 -0.00753 -0.00246 -0.00021 27 2S -0.04409 -0.03339 -0.00404 -0.00341 0.00251 28 3PX 0.00395 -0.00016 -0.00047 0.00001 -0.00049 29 3PY -0.00247 -0.00342 -0.00014 0.00050 0.00007 30 3PZ 0.00641 0.00476 -0.00023 0.00016 -0.00005 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13364 0.09861 23 3PX -0.00497 -0.00215 0.00046 24 3PY 0.00336 0.00091 -0.00008 0.00064 25 3PZ 0.00861 0.00372 -0.00020 0.00014 0.00069 26 4 H 1S -0.02788 -0.04410 -0.00753 -0.00246 0.00021 27 2S -0.04409 -0.03339 -0.00404 -0.00341 -0.00251 28 3PX 0.00395 -0.00016 -0.00047 0.00001 0.00049 29 3PY -0.00247 -0.00342 -0.00014 0.00050 -0.00007 30 3PZ -0.00641 -0.00476 0.00023 -0.00016 -0.00005 26 27 28 29 30 26 4 H 1S 0.21145 27 2S 0.13355 0.09849 28 3PX 0.00995 0.00430 0.00081 29 3PY 0.00335 0.00090 0.00016 0.00064 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39974 3 2PX 0.00000 0.00000 0.45848 4 2PY 0.00000 0.00000 0.00000 0.63530 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45850 6 3S -0.03634 0.35426 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11455 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.26546 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11461 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00030 -0.01375 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 0.02019 0.01326 0.06055 17 2S 0.00014 -0.00249 0.00900 0.00622 0.02703 18 3PX -0.00009 0.00102 0.00027 0.00041 0.00163 19 3PY -0.00009 0.00118 0.00031 0.00107 0.00094 20 3PZ -0.00026 0.00306 0.00163 0.00123 0.00037 21 3 H 1S -0.00165 0.02604 0.02019 0.01326 0.06055 22 2S 0.00014 -0.00249 0.00900 0.00622 0.02703 23 3PX -0.00009 0.00102 0.00027 0.00041 0.00163 24 3PY -0.00009 0.00118 0.00031 0.00107 0.00094 25 3PZ -0.00026 0.00306 0.00163 0.00123 0.00037 26 4 H 1S -0.00166 0.02607 0.08085 0.01319 0.00000 27 2S 0.00014 -0.00248 0.03604 0.00619 0.00000 28 3PX -0.00034 0.00409 0.00205 0.00164 0.00000 29 3PY -0.00009 0.00117 0.00125 0.00108 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 6 7 8 9 10 6 3S 0.58839 7 3PX 0.00000 0.10613 8 3PY 0.00000 0.00000 0.41445 9 3PZ 0.00000 0.00000 0.00000 0.10624 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.02372 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00308 0.00000 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 0.03037 0.01657 0.01595 0.04973 -0.00133 17 2S -0.02292 0.01195 0.01371 0.03590 -0.00125 18 3PX 0.00060 0.00065 0.00016 0.00047 0.00000 19 3PY 0.00128 0.00009 0.00263 0.00027 -0.00001 20 3PZ 0.00179 0.00047 0.00048 -0.00004 -0.00011 21 3 H 1S 0.03037 0.01657 0.01595 0.04973 -0.00133 22 2S -0.02292 0.01195 0.01371 0.03590 -0.00125 23 3PX 0.00060 0.00065 0.00016 0.00047 0.00000 24 3PY 0.00128 0.00009 0.00263 0.00027 -0.00001 25 3PZ 0.00179 0.00047 0.00048 -0.00004 -0.00011 26 4 H 1S 0.03040 0.06635 0.01588 0.00000 0.00182 27 2S -0.02290 0.04786 0.01365 0.00000 0.00188 28 3PX 0.00239 0.00009 0.00063 0.00000 -0.00004 29 3PY 0.00127 0.00036 0.00263 0.00000 0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00146 0.00000 11 12 13 14 15 11 4YY 0.00319 12 4ZZ 0.00003 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00037 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00036 0.00025 0.00097 0.00156 0.00290 17 2S 0.00188 0.00076 0.00015 0.00024 0.00044 18 3PX 0.00000 -0.00009 0.00002 -0.00002 0.00009 19 3PY 0.00008 0.00002 -0.00002 0.00003 -0.00005 20 3PZ -0.00001 -0.00001 0.00009 0.00001 0.00002 21 3 H 1S 0.00036 0.00025 0.00097 0.00156 0.00290 22 2S 0.00188 0.00076 0.00015 0.00024 0.00044 23 3PX 0.00000 -0.00009 0.00002 -0.00002 0.00009 24 3PY 0.00008 0.00002 -0.00002 0.00003 -0.00005 25 3PZ -0.00001 -0.00001 0.00009 0.00001 0.00002 26 4 H 1S 0.00035 -0.00134 0.00386 0.00000 0.00000 27 2S 0.00187 -0.00213 0.00059 0.00000 0.00000 28 3PX -0.00002 -0.00006 0.00011 0.00000 0.00000 29 3PY 0.00008 -0.00001 -0.00006 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00011 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00046 19 3PY 0.00000 0.00000 0.00000 0.00064 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 21 3 H 1S -0.00096 -0.00845 0.00000 0.00000 0.00027 22 2S -0.00845 -0.01567 0.00000 0.00000 0.00027 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01563 0.00042 0.00000 -0.00015 28 3PX 0.00014 -0.00002 0.00002 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00013 0.00028 0.00001 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00046 24 3PY 0.00000 0.00000 0.00000 0.00064 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01563 0.00042 0.00000 -0.00015 28 3PX 0.00014 -0.00002 0.00002 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00013 0.00028 0.00001 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21145 27 2S 0.08792 0.09849 28 3PX 0.00000 0.00000 0.00081 29 3PY 0.00000 0.00000 0.00000 0.00064 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79166 3 2PX 0.75603 4 2PY 0.96727 5 2PZ 0.75599 6 3S 0.90982 7 3PX 0.39477 8 3PY 0.77855 9 3PZ 0.39496 10 4XX -0.00878 11 4YY -0.02764 12 4ZZ -0.00880 13 4XY 0.00868 14 4XZ 0.00389 15 4YZ 0.00869 16 2 H 1S 0.51681 17 2S 0.21969 18 3PX 0.00628 19 3PY 0.00837 20 3PZ 0.00986 21 3 H 1S 0.51681 22 2S 0.21969 23 3PX 0.00628 24 3PY 0.00837 25 3PZ 0.00986 26 4 H 1S 0.51689 27 2S 0.21951 28 3PX 0.01166 29 3PY 0.00837 30 3PZ 0.00449 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702978 0.338012 0.338012 0.338062 2 H 0.338012 0.487764 -0.032409 -0.032356 3 H 0.338012 -0.032409 0.487764 -0.032356 4 H 0.338062 -0.032356 -0.032356 0.487564 Mulliken charges: 1 1 N -0.717065 2 H 0.238990 3 H 0.238990 4 H 0.239086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391305 2 H 0.130382 3 H 0.130382 4 H 0.130541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -1.8462 Z= 0.0000 Tot= 1.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1573 YY= -8.7224 ZZ= -6.1603 XY= -0.0025 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8560 YY= -1.7090 ZZ= 0.8530 XY= -0.0025 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7707 YYY= -1.6141 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.8490 XXZ= 0.0000 XZZ= 0.7681 YZZ= -0.8497 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7128 YYYY= -9.7118 ZZZZ= -9.7157 XXXY= 0.3118 XXXZ= 0.0000 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2736 XXZZ= -3.2381 YYZZ= -3.2726 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3113 N-N= 1.189588524298D+01 E-N=-1.556716188573D+02 KE= 5.604636138502D+01 Symmetry A' KE= 5.342598507681D+01 Symmetry A" KE= 2.620376308213D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305640 21.960779 2 O -0.844697 1.812623 3 O -0.450436 1.310256 4 O -0.450235 1.310188 5 O -0.253162 1.629335 6 V 0.079886 1.024043 7 V 0.169235 1.055059 8 V 0.169304 1.054797 9 V 0.678399 1.653172 10 V 0.678613 1.653223 11 V 0.714374 2.707863 12 V 0.875573 2.900528 13 V 0.875674 2.900794 14 V 0.885624 2.592308 15 V 1.133705 2.048018 16 V 1.418669 2.413142 17 V 1.418925 2.413392 18 V 1.830667 2.870033 19 V 2.093829 2.922728 20 V 2.242175 3.247537 21 V 2.242450 3.248354 22 V 2.346354 3.392799 23 V 2.346903 3.393962 24 V 2.792623 3.726885 25 V 2.950898 3.924686 26 V 2.951036 3.924960 27 V 3.198884 5.752951 28 V 3.429106 5.353438 29 V 3.429107 5.352086 30 V 3.904732 8.820899 Total kinetic energy from orbitals= 5.604636138502D+01 Exact polarizability: 9.824 -0.006 6.066 0.000 0.000 9.823 Approx polarizability: 11.920 -0.008 7.114 0.000 0.000 11.917 ******************************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: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16801 2 N 1 S Val( 2S) 1.53289 -0.57728 3 N 1 S Ryd( 3S) 0.00043 1.20845 4 N 1 S Ryd( 4S) 0.00000 3.73003 5 N 1 px Val( 2p) 1.37251 -0.16291 6 N 1 px Ryd( 3p) 0.00158 0.77571 7 N 1 py Val( 2p) 1.83306 -0.21387 8 N 1 py Ryd( 3p) 0.00520 0.73497 9 N 1 pz Val( 2p) 1.37254 -0.16297 10 N 1 pz Ryd( 3p) 0.00158 0.77562 11 N 1 dxy Ryd( 3d) 0.00163 2.29426 12 N 1 dxz Ryd( 3d) 0.00016 2.41124 13 N 1 dyz Ryd( 3d) 0.00163 2.29444 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16351 15 N 1 dz2 Ryd( 3d) 0.00060 2.32797 16 H 2 S Val( 1S) 0.62252 0.13600 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00039 2.47331 19 H 2 py Ryd( 2p) 0.00066 2.40577 20 H 2 pz Ryd( 2p) 0.00048 2.77985 21 H 3 S Val( 1S) 0.62252 0.13600 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00039 2.47331 24 H 3 py Ryd( 2p) 0.00066 2.40577 25 H 3 pz Ryd( 2p) 0.00048 2.77985 26 H 4 S Val( 1S) 0.62248 0.13625 27 H 4 S Ryd( 2S) 0.00093 0.57840 28 H 4 px Ryd( 2p) 0.00053 2.93430 29 H 4 py Ryd( 2p) 0.00066 2.40539 30 H 4 pz Ryd( 2p) 0.00034 2.31998 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12511 1.99982 6.11100 0.01430 8.12511 H 2 0.37503 0.00000 0.62252 0.00246 0.62497 H 3 0.37503 0.00000 0.62252 0.00246 0.62497 H 4 0.37506 0.00000 0.62248 0.00246 0.62494 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99908) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.4076 0.0138 -0.2912 0.0051 0.7062 0.0239 -0.0140 0.0075 -0.0243 -0.0034 0.0031 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0145 0.0072 -0.0250 2. (1.99908) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.4076 0.0138 -0.2912 0.0051 -0.7062 -0.0239 -0.0140 -0.0075 0.0243 -0.0034 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0145 0.0072 0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.89%)p 3.01( 75.03%)d 0.00( 0.09%) -0.0001 -0.4988 -0.0059 0.0000 0.8156 0.0277 0.2903 -0.0052 0.0000 0.0000 -0.0281 0.0000 0.0000 -0.0032 0.0082 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 -0.0289 -0.0072 0.0000 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.36%)p 2.94( 74.54%)d 0.00( 0.10%) 0.0001 0.5035 -0.0120 0.0000 0.0007 0.0000 0.8619 -0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.0155 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.41( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0002 -0.5217 0.0019 17. (0.00045) RY*( 2) H 2 s( 26.58%)p 2.76( 73.42%) -0.0017 0.5156 0.0710 0.8435 0.1327 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0035 0.8663 0.0035 -0.4996 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0002 -0.5217 -0.0019 21. (0.00045) RY*( 2) H 3 s( 26.58%)p 2.76( 73.42%) -0.0017 0.5156 0.0710 0.8435 -0.1327 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0035 0.8663 0.0035 0.4996 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.71%)p 0.38( 27.29%) 0.0038 0.8527 -0.0021 -0.5224 0.0000 25. (0.00045) RY*( 2) H 4 s( 26.66%)p 2.75( 73.34%) -0.0017 0.5163 -0.1495 0.8433 0.0000 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.03%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 37.1 319.7 34.9 325.8 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 142.9 319.7 145.1 325.8 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 90.0 202.9 90.0 198.7 4.2 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 90.0 -- -- -- -- 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.16 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99908 -0.60416 2. BD ( 1) N 1 - H 3 1.99908 -0.60416 3. BD ( 1) N 1 - H 4 1.99909 -0.60438 4. CR ( 1) N 1 1.99982 -14.16761 5. LP ( 1) N 1 1.99721 -0.31750 24(v),16(v),20(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20809 7. RY*( 2) N 1 0.00000 3.73003 8. RY*( 3) N 1 0.00000 0.77344 9. RY*( 4) N 1 0.00000 0.73749 10. RY*( 5) N 1 0.00000 0.77334 11. RY*( 6) N 1 0.00000 2.29036 12. RY*( 7) N 1 0.00000 2.40921 13. RY*( 8) N 1 0.00000 2.29077 14. RY*( 9) N 1 0.00000 2.16417 15. RY*( 10) N 1 0.00000 2.32692 16. RY*( 1) H 2 0.00112 1.11312 17. RY*( 2) H 2 0.00045 1.84865 18. RY*( 3) H 2 0.00034 2.31987 19. RY*( 4) H 2 0.00000 2.94730 20. RY*( 1) H 3 0.00112 1.11312 21. RY*( 2) H 3 0.00045 1.84865 22. RY*( 3) H 3 0.00034 2.31987 23. RY*( 4) H 3 0.00000 2.94730 24. RY*( 1) H 4 0.00112 1.11431 25. RY*( 2) H 4 0.00045 1.84747 26. RY*( 3) H 4 0.00034 2.31998 27. RY*( 4) H 4 0.00000 2.94766 28. BD*( 1) N 1 - H 2 0.00000 0.48626 29. BD*( 1) N 1 - H 3 0.00000 0.48626 30. BD*( 1) N 1 - H 4 0.00000 0.48671 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -44.2755 -36.8797 -26.1140 -0.0008 -0.0003 0.0012 Low frequencies --- 1088.6130 1693.4038 1694.1051 Diagonal vibrational polarizability: 0.1276913 3.3081012 0.1280127 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 1088.6117 1693.4037 1694.1051 Red. masses -- 1.1800 1.0645 1.0644 Frc consts -- 0.8239 1.7985 1.7999 IR Inten -- 145.5732 13.5801 13.5604 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.12 0.00 0.00 0.00 0.07 0.07 0.00 0.00 2 1 -0.11 -0.53 -0.18 0.39 0.22 -0.08 -0.53 0.13 0.39 3 1 -0.11 -0.53 0.18 -0.39 -0.22 -0.08 -0.53 0.13 -0.39 4 1 0.21 -0.53 0.00 0.00 0.00 -0.76 0.15 -0.26 0.00 4 5 6 A' A" A' Frequencies -- 3462.6650 3590.3093 3592.2692 Red. masses -- 1.0272 1.0883 1.0884 Frc consts -- 7.2567 8.2654 8.2751 IR Inten -- 1.0532 0.2729 0.2577 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 0.00 0.00 0.00 0.08 0.08 0.00 0.00 2 1 0.28 -0.18 0.48 -0.34 0.27 -0.56 -0.17 0.15 -0.33 3 1 0.28 -0.18 -0.48 0.34 -0.27 -0.56 -0.17 0.15 0.33 4 1 -0.54 -0.18 0.00 0.00 0.00 0.02 -0.76 -0.31 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14055 6.14456 9.48153 X 1.00000 0.00000 0.00125 Y -0.00125 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.10523 14.09601 9.13500 Rotational constants (GHZ): 293.90558 293.71362 190.34277 Zero-point vibrational energy 90445.8 (Joules/Mol) 21.61707 (Kcal/Mol) Vibrational temperatures: 1566.27 2436.43 2437.44 4982.00 5165.65 (Kelvin) 5168.47 Zero-point correction= 0.034449 (Hartree/Particle) Thermal correction to Energy= 0.037312 Thermal correction to Enthalpy= 0.038256 Thermal correction to Gibbs Free Energy= 0.015373 Sum of electronic and zero-point Energies= -56.523320 Sum of electronic and thermal Energies= -56.520457 Sum of electronic and thermal Enthalpies= -56.519512 Sum of electronic and thermal Free Energies= -56.542396 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.414 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.645 Vibrational 21.636 0.365 0.076 Q Log10(Q) Ln(Q) Total Bot 0.848976D-07 -7.071105 -16.281820 Total V=0 0.594706D+09 8.774302 20.203578 Vib (Bot) 0.143587D-15 -15.842884 -36.479590 Vib (V=0) 0.100583D+01 0.002523 0.005808 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214109D+03 2.330635 5.366485 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000238456 0.000126771 0.000000000 2 1 0.000041180 -0.000003221 -0.000074926 3 1 0.000041180 -0.000003221 0.000074926 4 1 0.000156096 -0.000120329 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238456 RMS 0.000102639 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194556 RMS 0.000090772 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44966 R2 -0.00254 0.44966 R3 -0.00258 -0.00258 0.45027 A1 0.00871 0.00871 -0.00722 0.05340 A2 0.02140 -0.00144 0.02395 -0.04152 0.14015 A3 -0.00144 0.02140 0.02395 -0.04152 -0.02113 D1 -0.01808 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14015 D1 -0.00319 0.03081 ITU= 0 Eigenvalues --- 0.04540 0.15057 0.15949 0.44990 0.45398 Eigenvalues --- 0.45476 Angle between quadratic step and forces= 30.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034258 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.08D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92360 0.00004 0.00000 0.00009 0.00009 1.92368 R2 1.92360 0.00004 0.00000 0.00009 0.00009 1.92368 R3 1.92320 0.00019 0.00000 0.00048 0.00048 1.92368 A1 1.84494 0.00008 0.00000 0.00064 0.00064 1.84559 A2 1.84605 -0.00007 0.00000 -0.00047 -0.00047 1.84559 A3 1.84605 -0.00007 0.00000 -0.00047 -0.00047 1.84559 D1 -1.95205 -0.00003 0.00000 -0.00033 -0.00033 -1.95238 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.132329D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0179 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0177 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 105.7075 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 105.7711 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 105.7711 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -111.8443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1TR1-027|Freq|RB3LYP|6-31G(d,p)|H3N1|GJ211 8|26-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||NH3 optimisation||0,1|N,-0.0383555118,0.1241901217, 0.0000000001|H,-0.542859486,-0.2269516194,-0.8113830049|H,-0.542859481 4,-0.2269516194,0.811383008|H,0.8567789651,-0.360035873,-0.0000000024| |Version=EM64W-G09RevD.01|State=1-A'|HF=-56.5577686|RMSD=1.998e-010|RM SF=1.026e-004|ZeroPoint=0.034449|Thermal=0.037312|Dipole=-0.0690249,-0 .723079,0.|DipoleDeriv=-0.3113523,-0.0232212,0.,-0.0230928,-0.5536204, 0.,0.,0.,-0.3089414,0.1194091,-0.0406363,-0.0656644,-0.0868022,0.19796 23,-0.1557065,-0.0579863,-0.0760297,0.0737734,0.1194091,-0.0406363,0.0 656644,-0.0868022,0.1979623,0.1557065,0.0579863,0.0760297,0.0737734,0. 0725341,0.1044938,0.,0.1966973,0.1576957,0.,0.,0.,0.1613946|Polar=9.79 11382,-0.3518303,6.0992263,0.,0.,9.8226687|PG=CS [SG(H1N1),X(H2)]|NIma g=0||0.62892511,-0.03836519,0.23174131,0.,0.,0.63144895,-0.14912445,-0 .05255069,-0.14422426,0.15691477,-0.08236924,-0.06251715,-0.14162178,0 .06314802,0.06304897,-0.13933658,-0.09022618,-0.28557205,0.15691502,0. 10826811,0.31242138,-0.14912445,-0.05255069,0.14422426,0.01066745,0.00 611796,-0.02013196,0.15691476,-0.08236924,-0.06251715,0.14162178,0.006 11796,-0.00114067,-0.01536610,0.06314802,0.06304897,0.13933658,0.09022 618,-0.28557205,0.02013196,0.01536610,-0.02713567,-0.15691502,-0.10826 811,0.31242139,-0.33067620,0.14346657,0.,-0.01845777,0.01310326,0.0025 5353,-0.01845777,0.01310326,-0.00255353,0.36759174,0.20310367,-0.10670 701,0.,-0.01671530,0.00060884,-0.00267583,-0.01671530,0.00060884,0.002 67583,-0.16967308,0.10548932,0.,0.,-0.06030485,-0.03282272,0.01798756, 0.00028634,0.03282272,-0.01798756,0.00028634,0.,0.,0.05973217||0.00023 846,-0.00012677,0.,-0.00004118,0.00000322,0.00007493,-0.00004118,0.000 00322,-0.00007493,-0.00015610,0.00012033,0.|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 13:50:10 2019.