Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1248. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 27-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mmo116\Computational labs\1styearlab\MOSullivan_nh3opt imisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,2p) 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=201,11=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=201,11=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. 0. -0.13 H 0. -1.22565 0.30333 H -1.06145 0.61283 0.30333 H 1.06145 0.61283 0.30333 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) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 0.000000 0.000000 -0.130000 2 1 0 0.000000 -1.225652 0.303333 3 1 0 -1.061446 0.612826 0.303333 4 1 0 1.061446 0.612826 0.303333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122891 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.130000 2 1 0 0.000000 1.225652 -0.303333 3 1 0 -1.061446 -0.612826 -0.303333 4 1 0 1.061446 -0.612826 -0.303333 --------------------------------------------------------------------- Rotational constants (GHZ): 184.5870003 184.5870003 111.2696327 Standard basis: 6-31G(d,2p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 25 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2960636629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.70D-02 NBF= 25 14 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1193312. 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) = -56.4457650208 A.U. after 10 cycles NFock= 10 Conv=0.87D-09 -V/T= 2.0225 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.37399 -0.75468 -0.38985 -0.38985 -0.24604 Alpha virt. eigenvalues -- -0.01263 0.07268 0.07268 0.62594 0.66551 Alpha virt. eigenvalues -- 0.66551 0.69627 0.73476 0.73476 0.84013 Alpha virt. eigenvalues -- 0.84013 0.95062 1.01043 1.22611 1.25501 Alpha virt. eigenvalues -- 1.25501 1.40809 1.40809 1.62699 2.05074 Alpha virt. eigenvalues -- 2.05074 2.20020 2.47816 2.47816 3.50736 Alpha virt. eigenvalues -- 5.60452 5.60452 5.70899 5.71993 5.74904 Alpha virt. eigenvalues -- 5.74904 5.98954 5.98954 6.06133 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.37399 -0.75468 -0.38985 -0.38985 -0.24604 1 1 N 1S 0.99299 -0.20577 0.00000 0.00000 -0.07386 2 2S 0.03367 0.44728 0.00000 0.00000 0.15622 3 2PX 0.00000 0.00000 0.44459 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.44459 0.00000 5 2PZ -0.00134 -0.07627 0.00000 0.00000 0.54714 6 3S 0.00288 0.46720 0.00000 0.00000 0.35554 7 3PX 0.00000 0.00000 0.23317 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23317 0.00000 9 3PZ 0.00058 -0.03936 0.00000 0.00000 0.41605 10 4XX -0.00781 -0.00183 0.00000 -0.01058 -0.00362 11 4YY -0.00781 -0.00183 0.00000 0.01058 -0.00362 12 4ZZ -0.00776 -0.01130 0.00000 0.00000 -0.02814 13 4XY 0.00000 0.00000 -0.01221 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02089 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02089 0.00000 16 2 H 1S 0.00021 0.10087 0.00000 0.26095 -0.08862 17 2S -0.00016 0.03998 0.00000 0.27915 -0.13626 18 3PX 0.00000 0.00000 0.00101 0.00000 0.00000 19 3PY -0.00011 -0.00469 0.00000 -0.00434 0.00126 20 3PZ 0.00005 0.00132 0.00000 0.00227 0.00088 21 4PX 0.00000 0.00000 0.01385 0.00000 0.00000 22 4PY -0.00006 -0.01314 0.00000 -0.01684 0.00489 23 4PZ -0.00004 0.00437 0.00000 0.00677 0.02124 24 3 H 1S 0.00021 0.10087 -0.22599 -0.13048 -0.08862 25 2S -0.00016 0.03998 -0.24175 -0.13957 -0.13626 26 3PX 0.00010 0.00406 -0.00300 -0.00231 -0.00109 27 3PY 0.00006 0.00235 -0.00231 -0.00033 -0.00063 28 3PZ 0.00005 0.00132 -0.00197 -0.00114 0.00088 29 4PX 0.00005 0.01138 -0.00917 -0.01329 -0.00424 30 4PY 0.00003 0.00657 -0.01329 0.00618 -0.00245 31 4PZ -0.00004 0.00437 -0.00586 -0.00338 0.02124 32 4 H 1S 0.00021 0.10087 0.22599 -0.13048 -0.08862 33 2S -0.00016 0.03998 0.24175 -0.13957 -0.13626 34 3PX -0.00010 -0.00406 -0.00300 0.00231 0.00109 35 3PY 0.00006 0.00235 0.00231 -0.00033 -0.00063 36 3PZ 0.00005 0.00132 0.00197 -0.00114 0.00088 37 4PX -0.00005 -0.01138 -0.00917 0.01329 0.00424 38 4PY 0.00003 0.00657 0.01329 0.00618 -0.00245 39 4PZ -0.00004 0.00437 0.00586 -0.00338 0.02124 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- -0.01263 0.07268 0.07268 0.62594 0.66551 1 1 N 1S -0.11836 0.00000 0.00000 -0.00436 0.00000 2 2S 0.20067 0.00000 0.00000 -0.32873 0.00000 3 2PX 0.00000 0.48511 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.48511 0.00000 0.31813 5 2PZ -0.28610 0.00000 0.00000 0.51746 0.00000 6 3S 1.06823 0.00000 0.00000 1.39643 0.00000 7 3PX 0.00000 0.74804 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.74804 0.00000 -0.46371 9 3PZ -0.40298 0.00000 0.00000 -0.78428 0.00000 10 4XX -0.02820 0.00000 -0.00791 0.06218 -0.12075 11 4YY -0.02820 0.00000 0.00791 0.06218 0.12075 12 4ZZ -0.01573 0.00000 0.00000 -0.10658 0.00000 13 4XY 0.00000 0.00914 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00876 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00876 0.00000 -0.04161 16 2 H 1S -0.13789 0.00000 0.17784 0.53378 0.65934 17 2S -0.65491 0.00000 1.01567 -0.84080 -0.44555 18 3PX 0.00000 0.00257 0.00000 0.00000 0.00000 19 3PY -0.00853 0.00000 0.01093 -0.02633 -0.00237 20 3PZ 0.00102 0.00000 -0.00463 0.00100 -0.00132 21 4PX 0.00000 0.01501 0.00000 0.00000 0.00000 22 4PY 0.01044 0.00000 -0.00570 0.24775 -0.12322 23 4PZ -0.00745 0.00000 -0.00342 -0.01724 0.04732 24 3 H 1S -0.13789 0.15402 -0.08892 0.53378 -0.32967 25 2S -0.65491 0.87960 -0.50784 -0.84080 0.22277 26 3PX 0.00739 -0.00755 0.00585 0.02281 -0.01343 27 3PY 0.00427 -0.00585 0.00080 0.01317 0.02090 28 3PZ 0.00102 -0.00401 0.00232 0.00100 0.00066 29 4PX -0.00904 0.00803 0.00403 -0.21456 0.12183 30 4PY -0.00522 -0.00403 -0.01268 -0.12388 -0.33424 31 4PZ -0.00745 -0.00296 0.00171 -0.01724 -0.02366 32 4 H 1S -0.13789 -0.15402 -0.08892 0.53378 -0.32967 33 2S -0.65491 -0.87960 -0.50784 -0.84080 0.22277 34 3PX -0.00739 -0.00755 -0.00585 -0.02281 0.01343 35 3PY 0.00427 0.00585 0.00080 0.01317 0.02090 36 3PZ 0.00102 0.00401 0.00232 0.00100 0.00066 37 4PX 0.00904 0.00803 -0.00403 0.21456 -0.12183 38 4PY -0.00522 0.00403 -0.01268 -0.12388 -0.33424 39 4PZ -0.00745 0.00296 0.00171 -0.01724 -0.02366 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.66551 0.69627 0.73476 0.73476 0.84013 1 1 N 1S 0.00000 -0.02508 0.00000 0.00000 0.00000 2 2S 0.00000 0.27366 0.00000 0.00000 0.00000 3 2PX -0.31813 0.00000 0.00000 -0.76578 0.12407 4 2PY 0.00000 0.00000 -0.76578 0.00000 0.00000 5 2PZ 0.00000 0.75411 0.00000 0.00000 0.00000 6 3S 0.00000 -0.41367 0.00000 0.00000 0.00000 7 3PX 0.46371 0.00000 0.00000 1.53076 -0.39825 8 3PY 0.00000 0.00000 1.53076 0.00000 0.00000 9 3PZ 0.00000 -0.67919 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00141 -0.08980 0.00000 0.00000 11 4YY 0.00000 0.00141 0.08980 0.00000 0.00000 12 4ZZ 0.00000 0.10768 0.00000 0.00000 0.00000 13 4XY 0.13943 0.00000 0.00000 -0.10369 0.06620 14 4XZ 0.04161 0.00000 0.00000 -0.07602 -0.16356 15 4YZ 0.00000 0.00000 -0.07602 0.00000 0.00000 16 2 H 1S 0.00000 -0.31095 0.56375 0.00000 0.00000 17 2S 0.00000 0.22750 -1.49903 0.00000 0.00000 18 3PX -0.02866 0.00000 0.00000 0.00372 -0.02586 19 3PY 0.00000 0.00691 -0.02452 0.00000 0.00000 20 3PZ 0.00000 0.01226 0.01130 0.00000 0.00000 21 4PX 0.40458 0.00000 0.00000 0.01988 0.32043 22 4PY 0.00000 -0.05838 0.28491 0.00000 0.00000 23 4PZ 0.00000 -0.20196 -0.11137 0.00000 0.00000 24 3 H 1S 0.57101 -0.31095 -0.28187 -0.48822 -0.17554 25 2S -0.38585 0.22750 0.74951 1.29820 -0.01536 26 3PX -0.00539 -0.00599 -0.01223 -0.01746 0.00845 27 3PY 0.01343 -0.00346 -0.00334 -0.01223 0.01981 28 3PZ -0.00115 0.01226 -0.00565 -0.00979 -0.03696 29 4PX 0.19356 0.05056 0.11476 0.21865 -0.15455 30 4PY -0.12183 0.02919 0.08613 0.11476 -0.27423 31 4PZ 0.04098 -0.20196 0.05569 0.09645 0.53918 32 4 H 1S -0.57101 -0.31095 -0.28187 0.48822 0.17554 33 2S 0.38585 0.22750 0.74951 -1.29820 0.01536 34 3PX -0.00539 0.00599 0.01223 -0.01746 0.00845 35 3PY -0.01343 -0.00346 -0.00334 0.01223 -0.01981 36 3PZ 0.00115 0.01226 -0.00565 0.00979 0.03696 37 4PX 0.19356 -0.05056 -0.11476 0.21865 -0.15455 38 4PY 0.12183 0.02919 0.08613 -0.11476 0.27423 39 4PZ -0.04098 -0.20196 0.05569 -0.09645 -0.53918 16 17 18 19 20 (E)--V (A1)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 0.84013 0.95062 1.01043 1.22611 1.25501 1 1 N 1S 0.00000 -0.02901 0.00000 0.00160 0.00000 2 2S 0.00000 -1.22491 0.00000 -0.76026 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.37578 4 2PY -0.12407 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.07870 0.00000 0.42511 0.00000 6 3S 0.00000 2.49940 0.00000 0.85493 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.28954 8 3PY 0.39825 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.12083 0.00000 -0.73692 0.00000 10 4XX -0.05734 -0.30626 0.00000 -0.11386 0.00000 11 4YY 0.05734 -0.30626 0.00000 -0.11386 0.00000 12 4ZZ 0.00000 -0.10804 0.00000 -0.26451 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00469 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.13987 15 4YZ 0.16356 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.20270 -0.02323 0.00000 -0.22945 0.00000 17 2S -0.01773 -0.46948 0.00000 -0.00517 0.00000 18 3PX 0.00000 0.00000 -0.03630 0.00000 0.04315 19 3PY -0.01989 0.01401 0.00000 0.01934 0.00000 20 3PZ -0.04267 0.01918 0.00000 -0.03096 0.00000 21 4PX 0.00000 0.00000 0.61835 0.00000 -0.73170 22 4PY 0.31288 -0.07185 0.00000 -0.21932 0.00000 23 4PZ 0.62259 -0.32935 0.00000 0.49863 0.00000 24 3 H 1S 0.10135 -0.02323 0.00000 -0.22945 0.40700 25 2S 0.00887 -0.46948 0.00000 -0.00517 0.18325 26 3PX -0.01981 -0.01214 0.01815 -0.01675 0.01363 27 3PY 0.01442 -0.00701 -0.03144 -0.00967 -0.01705 28 3PZ 0.02134 0.01918 0.00000 -0.03096 -0.02312 29 4PX 0.27423 0.06223 -0.30918 0.18994 -0.25459 30 4PY -0.16210 0.03593 0.53551 0.10966 0.27546 31 4PZ -0.31130 -0.32935 0.00000 0.49863 0.42529 32 4 H 1S 0.10135 -0.02323 0.00000 -0.22945 -0.40700 33 2S 0.00887 -0.46948 0.00000 -0.00517 -0.18325 34 3PX 0.01981 0.01214 0.01815 0.01675 0.01363 35 3PY 0.01442 -0.00701 0.03144 -0.00967 0.01705 36 3PZ 0.02134 0.01918 0.00000 -0.03096 0.02312 37 4PX -0.27423 -0.06223 -0.30918 -0.18994 -0.25459 38 4PY -0.16210 0.03593 -0.53551 0.10966 -0.27546 39 4PZ -0.31130 -0.32935 0.00000 0.49863 -0.42529 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.25501 1.40809 1.40809 1.62699 2.05074 1 1 N 1S 0.00000 0.00000 0.00000 -0.11281 0.00000 2 2S 0.00000 0.00000 0.00000 -0.61788 0.00000 3 2PX 0.00000 0.50472 0.00000 0.00000 0.00000 4 2PY -0.37578 0.00000 0.50472 0.00000 0.07338 5 2PZ 0.00000 0.00000 0.00000 -0.01330 0.00000 6 3S 0.00000 0.00000 0.00000 2.90956 0.00000 7 3PX 0.00000 0.68162 0.00000 0.00000 0.00000 8 3PY 1.28954 0.00000 0.68162 0.00000 -0.31724 9 3PZ 0.00000 0.00000 0.00000 -1.10221 0.00000 10 4XX 0.00406 0.00000 0.06117 -0.24529 -0.59215 11 4YY -0.00406 0.00000 -0.06117 -0.24529 0.59215 12 4ZZ 0.00000 0.00000 0.00000 0.24175 0.00000 13 4XY 0.00000 0.07064 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08595 0.00000 0.00000 0.00000 15 4YZ 0.13987 0.00000 0.08595 0.00000 0.79486 16 2 H 1S -0.46997 0.00000 0.18514 -0.30406 0.04832 17 2S -0.21160 0.00000 -0.91182 -0.69225 0.10536 18 3PX 0.00000 0.01629 0.00000 0.00000 0.00000 19 3PY 0.00379 0.00000 -0.04367 -0.03597 0.00200 20 3PZ 0.02670 0.00000 0.02317 -0.01195 0.01915 21 4PX 0.00000 -0.17152 0.00000 0.00000 0.00000 22 4PY -0.09555 0.00000 0.96671 0.85274 -0.11675 23 4PZ -0.49108 0.00000 -0.45810 0.16722 -0.24158 24 3 H 1S 0.23498 -0.16034 -0.09257 -0.30406 -0.02416 25 2S 0.10580 0.78966 0.45591 -0.69225 -0.05268 26 3PX -0.01705 -0.02868 -0.02596 0.03115 0.01067 27 3PY 0.03331 -0.02596 0.00130 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0.00615 0.00589 -0.00011 0.00009 39 4PZ 0.00089 0.00065 -0.00166 -0.00004 0.00002 36 37 38 39 36 3PZ 0.00002 37 4PX -0.00009 0.00082 38 4PY 0.00005 -0.00025 0.00053 39 4PZ 0.00008 -0.00012 0.00007 0.00103 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06764 2 2S -0.03117 0.45120 3 2PX 0.00000 0.00000 0.39533 4 2PY 0.00000 0.00000 0.00000 0.39533 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61035 6 3S -0.04109 0.41041 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10767 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10767 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23954 10 4XX -0.00072 -0.00210 0.00000 0.00000 0.00000 11 4YY -0.00072 -0.00210 0.00000 0.00000 0.00000 12 4ZZ -0.00033 -0.01235 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 -0.00024 0.00703 0.00000 0.03637 0.00623 17 2S 0.00018 -0.00212 0.00000 0.04245 0.00938 18 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 19 3PY 0.00000 0.00020 0.00000 0.00035 0.00008 20 3PZ 0.00000 0.00003 0.00000 0.00008 0.00000 21 4PX 0.00000 0.00000 0.00139 0.00000 0.00000 22 4PY -0.00022 0.00307 0.00000 0.00437 0.00105 23 4PZ -0.00009 0.00112 0.00000 0.00086 0.00141 24 3 H 1S -0.00024 0.00703 0.02727 0.00909 0.00623 25 2S 0.00018 -0.00212 0.03184 0.01061 0.00938 26 3PX 0.00000 0.00015 0.00017 0.00010 0.00006 27 3PY 0.00000 0.00005 0.00010 0.00000 0.00002 28 3PZ 0.00000 0.00003 0.00006 0.00002 0.00000 29 4PX -0.00017 0.00230 0.00155 0.00207 0.00079 30 4PY -0.00006 0.00077 0.00207 0.00007 0.00026 31 4PZ -0.00009 0.00112 0.00065 0.00022 0.00141 32 4 H 1S -0.00024 0.00703 0.02727 0.00909 0.00623 33 2S 0.00018 -0.00212 0.03184 0.01061 0.00938 34 3PX 0.00000 0.00015 0.00017 0.00010 0.00006 35 3PY 0.00000 0.00005 0.00010 0.00000 0.00002 36 3PZ 0.00000 0.00003 0.00006 0.00002 0.00000 37 4PX -0.00017 0.00230 0.00155 0.00207 0.00079 38 4PY -0.00006 0.00077 0.00207 0.00007 0.00026 39 4PZ -0.00009 0.00112 0.00065 0.00022 0.00141 6 7 8 9 10 6 3S 0.68939 7 3PX 0.00000 0.10874 8 3PY 0.00000 0.00000 0.10874 9 3PZ 0.00000 0.00000 0.00000 0.34929 10 4XX -0.00290 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00290 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.02052 0.00000 0.00000 0.00000 0.00012 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 0.00866 0.00000 0.05529 0.01312 -0.00032 17 2S -0.03378 0.00000 0.06806 0.02154 -0.00140 18 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 19 3PY 0.00028 0.00000 0.00016 0.00008 0.00000 20 3PZ 0.00005 0.00000 0.00006 0.00003 0.00000 21 4PX 0.00000 0.00195 0.00000 0.00000 0.00000 22 4PY 0.00283 0.00000 0.00152 0.00090 -0.00007 23 4PZ 0.00219 0.00000 0.00055 0.00416 -0.00002 24 3 H 1S 0.00866 0.04147 0.01382 0.01312 0.00066 25 2S -0.03378 0.05104 0.01701 0.02154 0.00128 26 3PX 0.00021 0.00006 0.00007 0.00006 0.00000 27 3PY 0.00007 0.00007 -0.00001 0.00002 0.00000 28 3PZ 0.00005 0.00004 0.00001 0.00003 0.00000 29 4PX 0.00213 0.00030 0.00133 0.00067 0.00006 30 4PY 0.00071 0.00133 0.00051 0.00022 -0.00004 31 4PZ 0.00219 0.00042 0.00014 0.00416 -0.00002 32 4 H 1S 0.00866 0.04147 0.01382 0.01312 0.00066 33 2S -0.03378 0.05104 0.01701 0.02154 0.00128 34 3PX 0.00021 0.00006 0.00007 0.00006 0.00000 35 3PY 0.00007 0.00007 -0.00001 0.00002 0.00000 36 3PZ 0.00005 0.00004 0.00001 0.00003 0.00000 37 4PX 0.00213 0.00030 0.00133 0.00067 0.00006 38 4PY 0.00071 0.00133 0.00051 0.00022 -0.00004 39 4PZ 0.00219 0.00042 0.00014 0.00416 -0.00002 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00012 0.00196 13 4XY 0.00000 0.00000 0.00030 14 4XZ 0.00000 0.00000 0.00000 0.00087 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 H 1S 0.00157 0.00024 0.00000 0.00000 0.00140 17 2S 0.00240 0.00194 0.00000 0.00000 0.00057 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00001 0.00000 0.00000 0.00000 0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4PX 0.00000 0.00000 -0.00008 0.00005 0.00000 22 4PY 0.00013 -0.00001 0.00000 0.00000 0.00014 23 4PZ -0.00001 0.00001 0.00000 0.00000 -0.00004 24 3 H 1S -0.00028 0.00024 0.00087 0.00105 0.00035 25 2S -0.00062 0.00194 0.00036 0.00043 0.00014 26 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 27 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PX -0.00008 0.00000 0.00004 0.00005 0.00007 30 4PY 0.00000 0.00000 -0.00001 0.00007 0.00000 31 4PZ -0.00003 0.00001 0.00002 -0.00003 -0.00001 32 4 H 1S -0.00028 0.00024 0.00087 0.00105 0.00035 33 2S -0.00062 0.00194 0.00036 0.00043 0.00014 34 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 35 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX -0.00008 0.00000 0.00004 0.00005 0.00007 38 4PY 0.00000 0.00000 -0.00001 0.00007 0.00000 39 4PZ -0.00003 0.00001 0.00002 -0.00003 -0.00001 16 17 18 19 20 16 2 H 1S 0.17225 17 2S 0.11711 0.19617 18 3PX 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00008 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 21 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 0.00016 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00000 0.00005 24 3 H 1S -0.00012 -0.00324 0.00000 0.00000 0.00000 25 2S -0.00324 -0.01027 0.00001 -0.00001 0.00000 26 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PX -0.00004 -0.00037 0.00000 0.00000 0.00000 30 4PY 0.00010 0.00056 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4 H 1S -0.00012 -0.00324 0.00000 0.00000 0.00000 33 2S -0.00324 -0.01027 0.00001 -0.00001 0.00000 34 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX -0.00004 -0.00037 0.00000 0.00000 0.00000 38 4PY 0.00010 0.00056 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 4PX 0.00038 22 4PY 0.00000 0.00096 23 4PZ 0.00000 0.00000 0.00103 24 3 H 1S 0.00007 -0.00002 0.00000 0.17225 25 2S 0.00047 -0.00028 0.00000 0.11711 0.19617 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY 0.00002 0.00003 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 32 4 H 1S 0.00007 -0.00002 0.00000 -0.00012 -0.00324 33 2S 0.00047 -0.00028 0.00000 -0.00324 -0.01027 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00005 0.00019 38 4PY 0.00002 0.00003 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 26 27 28 29 30 26 3PX 0.00006 27 3PY 0.00000 0.00002 28 3PZ 0.00000 0.00000 0.00002 29 4PX 0.00012 0.00000 0.00000 0.00082 30 4PY 0.00000 0.00005 0.00000 0.00000 0.00053 31 4PZ 0.00000 0.00000 0.00005 0.00000 0.00000 32 4 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 33 2S 0.00000 0.00000 0.00000 0.00019 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 38 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PZ 0.00103 32 4 H 1S 0.00000 0.17225 33 2S 0.00000 0.11711 0.19617 34 3PX 0.00000 0.00000 0.00000 0.00006 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00012 0.00000 38 4PY 0.00000 0.00000 0.00000 0.00000 0.00005 39 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 3PZ 0.00002 37 4PX 0.00000 0.00082 38 4PY 0.00000 0.00000 0.00053 39 4PZ 0.00005 0.00000 0.00000 0.00103 Gross orbital populations: 1 1 1 N 1S 1.99250 2 2S 0.84187 3 2PX 0.63181 4 2PY 0.63181 5 2PZ 0.90436 6 3S 0.97309 7 3PX 0.40786 8 3PY 0.40786 9 3PZ 0.70830 10 4XX -0.00315 11 4YY -0.00315 12 4ZZ -0.02448 13 4XY 0.00280 14 4XZ 0.00410 15 4YZ 0.00410 16 2 H 1S 0.41207 17 2S 0.39586 18 3PX 0.00008 19 3PY 0.00141 20 3PZ 0.00032 21 4PX 0.00483 22 4PY 0.01429 23 4PZ 0.01124 24 3 H 1S 0.41207 25 2S 0.39586 26 3PX 0.00107 27 3PY 0.00041 28 3PZ 0.00032 29 4PX 0.01193 30 4PY 0.00720 31 4PZ 0.01124 32 4 H 1S 0.41207 33 2S 0.39586 34 3PX 0.00107 35 3PY 0.00041 36 3PZ 0.00032 37 4PX 0.01193 38 4PY 0.00720 39 4PZ 0.01124 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677984 0.267236 0.267236 0.267236 2 H 0.267236 0.605572 -0.016352 -0.016352 3 H 0.267236 -0.016352 0.605572 -0.016352 4 H 0.267236 -0.016352 -0.016352 0.605572 Mulliken charges: 1 1 N -0.479691 2 H 0.159897 3 H 0.159897 4 H 0.159897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.6086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3747 Tot= 1.3747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0929 YY= -6.0929 ZZ= -9.4784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1285 YY= 1.1285 ZZ= -2.2570 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7750 ZZZ= -0.4888 XYY= 0.0000 XXY= -1.7750 XXZ= -0.7834 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7834 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.4673 YYYY= -14.4673 ZZZZ= -11.2662 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6617 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8224 XXZZ= -4.6570 YYZZ= -4.6570 XXYZ= 0.6617 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.498619984722D+02 KE= 5.520434423234D+01 Symmetry A' KE= 5.299711271749D+01 Symmetry A" KE= 2.207231514844D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.373995 21.974014 2 (A1)--O -0.754682 1.841768 3 (E)--O -0.389848 1.103616 4 (E)--O -0.389848 1.103616 5 (A1)--O -0.246043 1.579158 6 (A1)--V -0.012630 1.225467 7 (E)--V 0.072680 1.303576 8 (E)--V 0.072680 1.303576 9 (A1)--V 0.625940 1.988095 10 (E)--V 0.665511 1.532152 11 (E)--V 0.665511 1.532152 12 (A1)--V 0.696268 2.294346 13 (E)--V 0.734755 2.381624 14 (E)--V 0.734755 2.381624 15 (E)--V 0.840133 1.374560 16 (E)--V 0.840133 1.374560 17 (A1)--V 0.950621 1.774941 18 (A2)--V 1.010427 1.473139 19 (A1)--V 1.226105 2.193307 20 (E)--V 1.255012 1.931018 21 (E)--V 1.255012 1.931018 22 (E)--V 1.408092 2.387151 23 (E)--V 1.408092 2.387151 24 (A1)--V 1.626991 2.352131 25 (E)--V 2.050745 3.089691 26 (E)--V 2.050745 3.089691 27 (A1)--V 2.200197 3.290433 28 (E)--V 2.478163 3.672728 29 (E)--V 2.478163 3.672728 30 (A1)--V 3.507361 8.983938 31 (E)--V 5.604521 6.777553 32 (E)--V 5.604521 6.777553 33 (A2)--V 5.708991 6.880673 34 (A1)--V 5.719931 6.890702 35 (E)--V 5.749043 6.921694 36 (E)--V 5.749043 6.921694 37 (E)--V 5.989536 7.208993 38 (E)--V 5.989536 7.208993 39 (A1)--V 6.061333 7.499221 Total kinetic energy from orbitals= 5.520434423234D+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: 4803 in NPA, 6232 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99989 -14.28434 2 N 1 S Val( 2S) 1.72326 -0.67364 3 N 1 S Ryd( 3S) 0.00110 1.17763 4 N 1 S Ryd( 4S) 0.00000 3.53055 5 N 1 px Val( 2p) 1.31707 -0.20396 6 N 1 px Ryd( 3p) 0.00014 0.82153 7 N 1 py Val( 2p) 1.31707 -0.20396 8 N 1 py Ryd( 3p) 0.00014 0.82153 9 N 1 pz Val( 2p) 1.72226 -0.21324 10 N 1 pz Ryd( 3p) 0.00046 0.72129 11 N 1 dxy Ryd( 3d) 0.00039 2.13029 12 N 1 dxz Ryd( 3d) 0.00119 2.03523 13 N 1 dyz Ryd( 3d) 0.00119 2.03523 14 N 1 dx2y2 Ryd( 3d) 0.00039 2.13029 15 N 1 dz2 Ryd( 3d) 0.00105 1.96181 16 H 2 S Val( 1S) 0.63525 -0.06576 17 H 2 S Ryd( 2S) 0.00086 0.70712 18 H 2 px Ryd( 2p) 0.00027 1.34474 19 H 2 px Ryd( 3p) 0.00000 5.44623 20 H 2 py Ryd( 2p) 0.00069 1.58809 21 H 2 py Ryd( 3p) 0.00009 5.85334 22 H 2 pz Ryd( 2p) 0.00094 1.35444 23 H 2 pz Ryd( 3p) 0.00003 5.46422 24 H 3 S Val( 1S) 0.63525 -0.06576 25 H 3 S Ryd( 2S) 0.00086 0.70712 26 H 3 px Ryd( 2p) 0.00059 1.52725 27 H 3 px Ryd( 3p) 0.00007 5.75156 28 H 3 py Ryd( 2p) 0.00037 1.40558 29 H 3 py Ryd( 3p) 0.00002 5.54801 30 H 3 pz Ryd( 2p) 0.00094 1.35444 31 H 3 pz Ryd( 3p) 0.00003 5.46422 32 H 4 S Val( 1S) 0.63525 -0.06576 33 H 4 S Ryd( 2S) 0.00086 0.70712 34 H 4 px Ryd( 2p) 0.00059 1.52725 35 H 4 px Ryd( 3p) 0.00007 5.75156 36 H 4 py Ryd( 2p) 0.00037 1.40558 37 H 4 py Ryd( 3p) 0.00002 5.54801 38 H 4 pz Ryd( 2p) 0.00094 1.35444 39 H 4 pz Ryd( 3p) 0.00003 5.46422 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.08558 1.99989 6.07966 0.00603 8.08558 H 2 0.36186 0.00000 0.63525 0.00289 0.63814 H 3 0.36186 0.00000 0.63525 0.00289 0.63814 H 4 0.36186 0.00000 0.63525 0.00289 0.63814 ======================================================================= * Total * 0.00000 1.99989 7.98541 0.01471 10.00000 Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9943% of 2) Valence 7.98541 ( 99.8176% of 8) Natural Minimal Basis 9.98529 ( 99.8529% of 10) Natural Rydberg Basis 0.01471 ( 0.1471% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.72)2p( 4.36) H 2 1S( 0.64) H 3 1S( 0.64) H 4 1S( 0.64) 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 9.98626 0.01374 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.98638 ( 99.830% of 8) ================== ============================ Total Lewis 9.98626 ( 99.863% of 10) ----------------------------------------------------- Valence non-Lewis 0.00707 ( 0.071% of 10) Rydberg non-Lewis 0.00667 ( 0.067% of 10) ================== ============================ Total non-Lewis 0.01374 ( 0.137% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99707) BD ( 1) N 1 - H 2 ( 68.24%) 0.8261* N 1 s( 16.70%)p 4.98( 83.22%)d 0.00( 0.08%) 0.0000 0.4084 -0.0121 0.0000 0.0000 0.0000 0.8160 0.0083 -0.4078 0.0086 0.0000 0.0000 -0.0245 -0.0140 -0.0002 ( 31.76%) 0.5636* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0007 0.0000 0.0000 -0.0300 -0.0090 -0.0005 0.0052 2. (1.99707) BD ( 1) N 1 - H 3 ( 68.24%) 0.8261* N 1 s( 16.70%)p 4.98( 83.22%)d 0.00( 0.08%) 0.0000 0.4084 -0.0121 0.0000 -0.7066 -0.0072 -0.4080 -0.0041 -0.4078 0.0086 0.0121 0.0212 0.0123 0.0070 -0.0002 ( 31.76%) 0.5636* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0007 0.0259 0.0078 0.0150 0.0045 -0.0005 0.0052 3. (1.99707) BD ( 1) N 1 - H 4 ( 68.24%) 0.8261* N 1 s( 16.70%)p 4.98( 83.22%)d 0.00( 0.08%) 0.0000 0.4084 -0.0121 0.0000 0.7066 0.0072 -0.4080 -0.0041 -0.4078 0.0086 -0.0121 -0.0212 0.0123 0.0070 -0.0002 ( 31.76%) 0.5636* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0007 -0.0259 -0.0078 0.0150 0.0045 -0.0005 0.0052 4. (1.99989) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99516) LP ( 1) N 1 s( 49.94%)p 1.00( 50.00%)d 0.00( 0.05%) 0.0001 0.7065 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0229 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%) 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( 0.00%)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%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.03%)p 0.96( 0.03%)d99.99( 99.95%) 16. (0.00167) RY*( 1) H 2 s( 46.27%)p 1.16( 53.73%) -0.0024 0.6802 0.0000 0.0000 -0.0760 -0.0531 0.7221 -0.0858 17. (0.00028) RY*( 2) H 2 s( 33.21%)p 2.01( 66.79%) 0.0107 0.5762 0.0000 0.0000 0.4928 -0.3913 -0.5213 -0.0136 18. (0.00027) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9980 -0.0633 0.0000 0.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 11.98%)p 7.34( 88.02%) 20. (0.00000) RY*( 5) H 2 s( 8.19%)p11.21( 91.81%) 21. (0.00000) RY*( 6) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 7) H 2 s( 0.45%)p99.99( 99.55%) 23. (0.00167) RY*( 1) H 3 s( 46.27%)p 1.16( 53.73%) -0.0024 0.6802 0.0658 0.0460 0.0380 0.0265 0.7221 -0.0858 24. (0.00028) RY*( 2) H 3 s( 33.21%)p 2.01( 66.79%) 0.0107 0.5762 -0.4268 0.3389 -0.2464 0.1956 -0.5213 -0.0136 25. (0.00027) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4990 0.0316 0.8643 -0.0548 0.0000 0.0000 26. (0.00000) RY*( 4) H 3 s( 12.12%)p 7.25( 87.88%) 27. (0.00000) RY*( 5) H 3 s( 1.78%)p55.30( 98.22%) 28. (0.00000) RY*( 6) H 3 s( 6.28%)p14.94( 93.72%) 29. (0.00000) RY*( 7) H 3 s( 0.45%)p99.99( 99.55%) 30. (0.00167) RY*( 1) H 4 s( 46.27%)p 1.16( 53.73%) -0.0024 0.6802 -0.0658 -0.0460 0.0380 0.0265 0.7221 -0.0858 31. (0.00028) RY*( 2) H 4 s( 33.21%)p 2.01( 66.79%) 0.0107 0.5762 0.4268 -0.3389 -0.2464 0.1956 -0.5213 -0.0136 32. (0.00027) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4990 -0.0316 0.8643 -0.0548 0.0000 0.0000 33. (0.00000) RY*( 4) H 4 s( 12.12%)p 7.25( 87.88%) 34. (0.00000) RY*( 5) H 4 s( 1.78%)p55.30( 98.22%) 35. (0.00000) RY*( 6) H 4 s( 6.28%)p14.94( 93.72%) 36. (0.00000) RY*( 7) H 4 s( 0.45%)p99.99( 99.55%) 37. (0.00236) BD*( 1) N 1 - H 2 ( 31.76%) 0.5636* N 1 s( 16.70%)p 4.98( 83.22%)d 0.00( 0.08%) 0.0000 -0.4084 0.0121 0.0000 0.0000 0.0000 -0.8160 -0.0083 0.4078 -0.0086 0.0000 0.0000 0.0245 0.0140 0.0002 ( 68.24%) -0.8261* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0007 0.0000 0.0000 0.0300 0.0090 0.0005 -0.0052 38. (0.00236) BD*( 1) N 1 - H 3 ( 31.76%) 0.5636* N 1 s( 16.70%)p 4.98( 83.22%)d 0.00( 0.08%) 0.0000 -0.4084 0.0121 0.0000 0.7066 0.0072 0.4080 0.0041 0.4078 -0.0086 -0.0121 -0.0212 -0.0123 -0.0070 0.0002 ( 68.24%) -0.8261* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0007 -0.0259 -0.0078 -0.0150 -0.0045 0.0005 -0.0052 39. (0.00236) BD*( 1) N 1 - H 4 ( 31.76%) 0.5636* N 1 s( 16.70%)p 4.98( 83.22%)d 0.00( 0.08%) 0.0000 -0.4084 0.0121 0.0000 -0.7066 -0.0072 0.4080 0.0041 0.4078 -0.0086 0.0121 0.0212 -0.0123 -0.0070 0.0002 ( 68.24%) -0.8261* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0007 0.0259 0.0078 -0.0150 -0.0045 0.0005 -0.0052 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 2 109.5 90.0 115.8 90.0 6.4 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 115.8 210.0 6.4 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 115.8 330.0 6.4 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 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 1. BD ( 1) N 1 - H 2 / 38. BD*( 1) N 1 - H 3 0.53 0.61 0.016 1. BD ( 1) N 1 - H 2 / 39. BD*( 1) N 1 - H 4 0.53 0.61 0.016 2. BD ( 1) N 1 - H 3 / 37. BD*( 1) N 1 - H 2 0.53 0.61 0.016 2. BD ( 1) N 1 - H 3 / 39. BD*( 1) N 1 - H 4 0.53 0.61 0.016 3. BD ( 1) N 1 - H 4 / 37. BD*( 1) N 1 - H 2 0.53 0.61 0.016 3. BD ( 1) N 1 - H 4 / 38. BD*( 1) N 1 - H 3 0.53 0.61 0.016 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.13 1.43 0.036 5. LP ( 1) N 1 / 23. RY*( 1) H 3 1.13 1.43 0.036 5. LP ( 1) N 1 / 30. RY*( 1) H 4 1.13 1.43 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99707 -0.47838 38(g),39(g) 2. BD ( 1) N 1 - H 3 1.99707 -0.47838 37(g),39(g) 3. BD ( 1) N 1 - H 4 1.99707 -0.47838 37(g),38(g) 4. CR ( 1) N 1 1.99989 -14.28410 5. LP ( 1) N 1 1.99516 -0.42752 16(v),23(v),30(v) 6. RY*( 1) N 1 0.00000 1.17626 7. RY*( 2) N 1 0.00000 3.53055 8. RY*( 3) N 1 0.00000 0.82111 9. RY*( 4) N 1 0.00000 0.82111 10. RY*( 5) N 1 0.00000 0.72140 11. RY*( 6) N 1 0.00000 2.12879 12. RY*( 7) N 1 0.00000 2.03455 13. RY*( 8) N 1 0.00000 2.03439 14. RY*( 9) N 1 0.00000 2.12895 15. RY*( 10) N 1 0.00000 1.96244 16. RY*( 1) H 2 0.00167 1.00324 17. RY*( 2) H 2 0.00028 1.68282 18. RY*( 3) H 2 0.00027 1.23216 19. RY*( 4) H 2 0.00000 1.42199 20. RY*( 5) H 2 0.00000 5.31446 21. RY*( 6) H 2 0.00000 5.55881 22. RY*( 7) H 2 0.00000 5.54016 23. RY*( 1) H 3 0.00167 1.00324 24. RY*( 2) H 3 0.00028 1.68282 25. RY*( 3) H 3 0.00027 1.23216 26. RY*( 4) H 3 0.00000 1.41399 27. RY*( 5) H 3 0.00000 5.50708 28. RY*( 6) H 3 0.00000 5.37473 29. RY*( 7) H 3 0.00000 5.53960 30. RY*( 1) H 4 0.00167 1.00324 31. RY*( 2) H 4 0.00028 1.68282 32. RY*( 3) H 4 0.00027 1.23216 33. RY*( 4) H 4 0.00000 1.41399 34. RY*( 5) H 4 0.00000 5.50708 35. RY*( 6) H 4 0.00000 5.37473 36. RY*( 7) H 4 0.00000 5.53960 37. BD*( 1) N 1 - H 2 0.00236 0.12995 38. BD*( 1) N 1 - H 3 0.00236 0.12995 39. BD*( 1) N 1 - H 4 0.00236 0.12995 ------------------------------- Total Lewis 9.98626 ( 99.8626%) Valence non-Lewis 0.00707 ( 0.0707%) Rydberg non-Lewis 0.00667 ( 0.0667%) ------------------------------- 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 0.000000000 0.000000000 0.055511714 2 1 0.000000000 0.101906965 -0.018503905 3 1 0.088254020 -0.050953483 -0.018503905 4 1 -0.088254020 -0.050953482 -0.018503905 ------------------------------------------------------------------- Cartesian Forces: Max 0.101906965 RMS 0.054209334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102246777 RMS 0.068935176 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 0.18600 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 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.14534621D-01 EMin= 5.08230639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.12666215 RMS(Int)= 0.00367069 Iteration 2 RMS(Cart)= 0.00245713 RMS(Int)= 0.00188564 Iteration 3 RMS(Cart)= 0.00001936 RMS(Int)= 0.00188556 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00188556 ClnCor: largest displacement from symmetrization is 1.34D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10225 0.00000 -0.16777 -0.16413 2.29251 R2 2.45664 -0.10225 0.00000 -0.16777 -0.16413 2.29251 R3 2.45664 -0.10225 0.00000 -0.16777 -0.16413 2.29251 A1 1.91063 -0.00312 0.00000 -0.02536 -0.04211 1.86852 A2 1.91063 -0.02186 0.00000 -0.04914 -0.04211 1.86852 A3 1.91063 -0.02186 0.00000 -0.04914 -0.04211 1.86852 D1 -2.09440 0.03059 0.00000 0.09124 0.09553 -1.99887 Item Value Threshold Converged? Maximum Force 0.102247 0.000450 NO RMS Force 0.068935 0.000300 NO Maximum Displacement 0.187404 0.001800 NO RMS Displacement 0.123133 0.001200 NO Predicted change in Energy=-4.728884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.143087 2 1 0 0.000000 -1.126482 0.307201 3 1 0 -0.975562 0.563241 0.307201 4 1 0 0.975562 0.563241 0.307201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.213145 0.000000 3 H 1.213145 1.951123 0.000000 4 H 1.213145 1.951123 1.951123 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.135086 2 1 0 0.000000 1.126482 -0.315201 3 1 0 -0.975562 -0.563241 -0.315201 4 1 0 0.975562 -0.563241 -0.315201 --------------------------------------------------------------------- Rotational constants (GHZ): 208.6176838 208.6176838 131.7232948 Standard basis: 6-31G(d,2p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 25 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.9739115313 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.27D-02 NBF= 25 14 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mmo116\Computational labs\1styearlab\MOSullivan_nh3optimisation.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 (A1) (A1) (E) (E) (A1) 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) (?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=1193312. 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) = -56.4977969477 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0201 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 0.000000000 0.000000000 0.066460832 2 1 0.000000000 0.088254737 -0.022153611 3 1 0.076430844 -0.044127369 -0.022153611 4 1 -0.076430844 -0.044127369 -0.022153611 ------------------------------------------------------------------- Cartesian Forces: Max 0.088254737 RMS 0.049376180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090172959 RMS 0.060156325 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= -5.20D-02 DEPred=-4.73D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2595D-01 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14699 R2 -0.03901 0.14699 R3 -0.03901 -0.03901 0.14699 A1 -0.01327 -0.01327 -0.01327 0.15715 A2 -0.00423 -0.00423 -0.00423 -0.00300 0.16102 A3 -0.00423 -0.00423 -0.00423 -0.00300 0.00102 D1 -0.01746 -0.01746 -0.01746 0.00040 -0.00786 A3 D1 A3 0.16102 D1 -0.00786 0.01863 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16970206 RMS(Int)= 0.09029903 Iteration 2 RMS(Cart)= 0.07882013 RMS(Int)= 0.00883587 Iteration 3 RMS(Cart)= 0.00072126 RMS(Int)= 0.00880218 Iteration 4 RMS(Cart)= 0.00001496 RMS(Int)= 0.00880216 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00880216 ClnCor: largest displacement from symmetrization is 6.99D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29251 -0.09017 -0.32827 0.00000 -0.33002 1.96249 R2 2.29251 -0.09017 -0.32827 0.00000 -0.33002 1.96249 R3 2.29251 -0.09017 -0.32827 0.00000 -0.33002 1.96249 A1 1.86852 -0.00333 -0.08423 0.00000 -0.09347 1.77505 A2 1.86852 -0.01649 -0.08423 0.00000 -0.09347 1.77505 A3 1.86852 -0.01649 -0.08423 0.00000 -0.09347 1.77505 D1 -1.99887 0.01957 0.19105 0.00000 0.17079 -1.82808 Item Value Threshold Converged? Maximum Force 0.090173 0.000450 NO RMS Force 0.060156 0.000300 NO Maximum Displacement 0.371360 0.001800 NO RMS Displacement 0.243225 0.001200 NO Predicted change in Energy=-8.123711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.151799 2 1 0 0.000000 -0.929966 0.310431 3 1 0 -0.805374 0.464983 0.310431 4 1 0 0.805374 0.464983 0.310431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.038505 0.000000 3 H 1.038505 1.610749 0.000000 4 H 1.038505 1.610749 1.610749 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.138669 2 1 0 0.000000 0.929966 -0.323561 3 1 0 -0.805374 -0.464983 -0.323561 4 1 0 0.805374 -0.464983 -0.323561 --------------------------------------------------------------------- Rotational constants (GHZ): 274.8595842 274.8595842 193.2752947 Standard basis: 6-31G(d,2p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 25 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.6862737335 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.79D-02 NBF= 25 14 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mmo116\Computational labs\1styearlab\MOSullivan_nh3optimisation.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 (A1) (A1) (E) (E) (A1) 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) (?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=1193312. 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) = -56.5593447535 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0102 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 0.000000000 0.000000000 0.024376715 2 1 0.000000000 0.009625337 -0.008125572 3 1 0.008335786 -0.004812668 -0.008125572 4 1 -0.008335786 -0.004812668 -0.008125572 ------------------------------------------------------------------- Cartesian Forces: Max 0.024376715 RMS 0.009443871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012235967 RMS 0.008388324 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 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19915 R2 0.01315 0.19915 R3 0.01315 0.01315 0.19915 A1 -0.00984 -0.00984 -0.00984 0.15737 A2 0.00475 0.00475 0.00475 -0.00229 0.16100 A3 0.00475 0.00475 0.00475 -0.00229 0.00100 D1 -0.02086 -0.02086 -0.02086 -0.00014 -0.00443 A3 D1 A3 0.16100 D1 -0.00443 0.00857 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07360 0.15931 0.16000 0.18600 0.18600 Eigenvalues --- 0.23206 RFO step: Lambda=-1.61752918D-03 EMin= 7.36029312D-02 Quartic linear search produced a step of 0.07418. Iteration 1 RMS(Cart)= 0.02861204 RMS(Int)= 0.00218554 Iteration 2 RMS(Cart)= 0.00147916 RMS(Int)= 0.00154197 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00154197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00154197 ClnCor: largest displacement from symmetrization is 3.92D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96249 -0.01224 -0.02448 -0.01971 -0.04320 1.91929 R2 1.96249 -0.01224 -0.02448 -0.01971 -0.04320 1.91929 R3 1.96249 -0.01224 -0.02448 -0.01971 -0.04320 1.91929 A1 1.77505 0.00123 -0.00693 0.06006 0.04603 1.82109 A2 1.77505 0.00390 -0.00693 0.05100 0.04603 1.82109 A3 1.77505 0.00390 -0.00693 0.05100 0.04603 1.82109 D1 -1.82808 -0.00339 0.01267 -0.09083 -0.07821 -1.90629 Item Value Threshold Converged? Maximum Force 0.012236 0.000450 NO RMS Force 0.008388 0.000300 NO Maximum Displacement 0.064465 0.001800 NO RMS Displacement 0.028619 0.001200 NO Predicted change in Energy=-1.285665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.117685 2 1 0 0.000000 -0.926294 0.298865 3 1 0 -0.802194 0.463147 0.298865 4 1 0 0.802194 0.463147 0.298865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015645 0.000000 3 H 1.015645 1.604388 0.000000 4 H 1.015645 1.604388 1.604388 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.124965 2 1 0 0.000000 0.926294 -0.291585 3 1 0 -0.802194 -0.463147 -0.291585 4 1 0 0.802194 -0.463147 -0.291585 --------------------------------------------------------------------- Rotational constants (GHZ): 292.3703152 292.3703152 194.8108066 Standard basis: 6-31G(d,2p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 25 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9310377270 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.78D-02 NBF= 25 14 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mmo116\Computational labs\1styearlab\MOSullivan_nh3optimisation.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 (A1) (A1) (E) (E) (A1) 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) (?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=1193312. 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) = -56.5604079993 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0087 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 0.000000000 0.000000000 -0.001073010 2 1 0.000000000 -0.003188680 0.000357670 3 1 -0.002761478 0.001594340 0.000357670 4 1 0.002761478 0.001594340 0.000357670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188680 RMS 0.001633967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054850 RMS 0.002151078 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 3 4 DE= -1.06D-03 DEPred=-1.29D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0330D-01 Trust test= 8.27D-01 RLast= 1.34D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26117 R2 0.07517 0.26117 R3 0.07517 0.07517 0.26117 A1 0.01889 0.01889 0.01889 0.12241 A2 0.01717 0.01717 0.01717 -0.03132 0.13841 A3 0.01717 0.01717 0.01717 -0.03132 -0.02159 D1 -0.00046 -0.00046 -0.00046 -0.00783 -0.01270 A3 D1 A3 0.13841 D1 -0.01270 0.00920 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05151 0.15102 0.16000 0.18600 0.18600 Eigenvalues --- 0.41625 RFO step: Lambda=-9.58154920D-05 EMin= 5.15102250D-02 Quartic linear search produced a step of -0.06965. Iteration 1 RMS(Cart)= 0.00938384 RMS(Int)= 0.00006432 Iteration 2 RMS(Cart)= 0.00005103 RMS(Int)= 0.00001536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001536 ClnCor: largest displacement from symmetrization is 1.15D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91929 0.00305 0.00301 0.00300 0.00597 1.92526 R2 1.91929 0.00305 0.00301 0.00300 0.00597 1.92526 R3 1.91929 0.00305 0.00301 0.00300 0.00597 1.92526 A1 1.82109 0.00031 -0.00321 0.01352 0.01047 1.83156 A2 1.82109 0.00119 -0.00321 0.01375 0.01047 1.83156 A3 1.82109 0.00119 -0.00321 0.01375 0.01047 1.83156 D1 -1.90629 -0.00120 0.00545 -0.02468 -0.01928 -1.92557 Item Value Threshold Converged? Maximum Force 0.003055 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.012563 0.001800 NO RMS Displacement 0.009346 0.001200 NO Predicted change in Energy=-5.295294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.112298 2 1 0 0.000000 -0.932942 0.297074 3 1 0 -0.807951 0.466471 0.297074 4 1 0 0.807951 0.466471 0.297074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018806 0.000000 3 H 1.018806 1.615903 0.000000 4 H 1.018806 1.615903 1.615903 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.122812 2 1 0 0.000000 0.932942 -0.286560 3 1 0 -0.807951 -0.466471 -0.286560 4 1 0 0.807951 -0.466471 -0.286560 --------------------------------------------------------------------- Rotational constants (GHZ): 291.7046454 291.7046454 192.0443270 Standard basis: 6-31G(d,2p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 25 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8900329502 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.79D-02 NBF= 25 14 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mmo116\Computational labs\1styearlab\MOSullivan_nh3optimisation.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 (A1) (A1) (E) (E) (A1) 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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1193312. 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) = -56.5604577955 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0090 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 0.000000000 0.000000000 0.000248626 2 1 0.000000000 0.000250849 -0.000082875 3 1 0.000217241 -0.000125424 -0.000082875 4 1 -0.000217241 -0.000125424 -0.000082875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250849 RMS 0.000150331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263008 RMS 0.000173349 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.98D-05 DEPred=-5.30D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 8.4853D-01 8.5261D-02 Trust test= 9.40D-01 RLast= 2.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27289 R2 0.08689 0.27289 R3 0.08689 0.08689 0.27289 A1 0.00075 0.00075 0.00075 0.10995 A2 0.01361 0.01361 0.01361 -0.04509 0.13092 A3 0.01361 0.01361 0.01361 -0.04509 -0.02908 D1 -0.01849 -0.01849 -0.01849 -0.00519 -0.02002 A3 D1 A3 0.13092 D1 -0.02002 0.02219 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04891 0.15240 0.16000 0.18600 0.18600 Eigenvalues --- 0.45244 RFO step: Lambda=-1.35542752D-07 EMin= 4.89059352D-02 Quartic linear search produced a step of -0.05448. Iteration 1 RMS(Cart)= 0.00037948 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000396 ClnCor: largest displacement from symmetrization is 5.52D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92526 -0.00026 -0.00033 -0.00026 -0.00058 1.92468 R2 1.92526 -0.00026 -0.00033 -0.00026 -0.00058 1.92468 R3 1.92526 -0.00026 -0.00033 -0.00026 -0.00058 1.92468 A1 1.83156 -0.00001 -0.00057 0.00050 -0.00006 1.83149 A2 1.83156 -0.00003 -0.00057 0.00050 -0.00006 1.83149 A3 1.83156 -0.00003 -0.00057 0.00050 -0.00006 1.83149 D1 -1.92557 0.00003 0.00105 -0.00094 0.00012 -1.92545 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-2.325605D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0188 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.0188 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.0188 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 104.9406 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.9406 -DE/DX = 0.0 ! ! A3 A(3,1,4) 104.9406 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -110.3269 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.112298 2 1 0 0.000000 -0.932942 0.297074 3 1 0 -0.807951 0.466471 0.297074 4 1 0 0.807951 0.466471 0.297074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018806 0.000000 3 H 1.018806 1.615903 0.000000 4 H 1.018806 1.615903 1.615903 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.122812 2 1 0 0.000000 0.932942 -0.286560 3 1 0 -0.807951 -0.466471 -0.286560 4 1 0 0.807951 -0.466471 -0.286560 --------------------------------------------------------------------- Rotational constants (GHZ): 291.7046454 291.7046454 192.0443270 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30583 -0.84531 -0.44884 -0.44884 -0.25734 Alpha virt. eigenvalues -- 0.07602 0.16678 0.16678 0.63938 0.63938 Alpha virt. eigenvalues -- 0.64142 0.75354 0.78156 0.78156 0.82919 Alpha virt. eigenvalues -- 0.82919 0.94833 1.21413 1.39320 1.39320 Alpha virt. eigenvalues -- 1.46063 1.74084 1.74084 1.95993 2.28685 Alpha virt. eigenvalues -- 2.28685 2.36318 2.80018 2.80018 3.84760 Alpha virt. eigenvalues -- 5.59898 5.59898 5.66345 5.77581 5.82746 Alpha virt. eigenvalues -- 5.82746 5.94293 6.24549 6.24549 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30583 -0.84531 -0.44884 -0.44884 -0.25734 1 1 N 1S 0.99274 -0.20051 0.00000 0.00000 -0.07884 2 2S 0.03462 0.41450 0.00000 0.00000 0.15894 3 2PX 0.00000 0.00000 0.47941 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47941 0.00000 5 2PZ -0.00147 -0.10766 0.00000 0.00000 0.55238 6 3S 0.00421 0.35476 0.00000 0.00000 0.34674 7 3PX 0.00000 0.00000 0.21309 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21309 0.00000 9 3PZ 0.00018 -0.03208 0.00000 0.00000 0.43179 10 4XX -0.00796 -0.00627 0.00000 -0.01355 -0.00178 11 4YY -0.00796 -0.00627 0.00000 0.01355 -0.00178 12 4ZZ -0.00810 -0.00955 0.00000 0.00000 -0.03431 13 4XY 0.00000 0.00000 -0.01564 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02838 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02838 0.00000 16 2 H 1S 0.00008 0.15011 0.00000 0.28301 -0.06824 17 2S -0.00051 0.03757 0.00000 0.22308 -0.06632 18 3PX 0.00000 0.00000 0.00317 0.00000 0.00000 19 3PY 0.00013 -0.00636 0.00000 -0.00343 0.00243 20 3PZ -0.00005 0.00209 0.00000 0.00353 0.00320 21 4PX 0.00000 0.00000 0.01955 0.00000 0.00000 22 4PY 0.00018 -0.02125 0.00000 -0.00698 0.00080 23 4PZ -0.00005 0.00564 0.00000 0.00536 0.02648 24 3 H 1S 0.00008 0.15011 -0.24509 -0.14150 -0.06824 25 2S -0.00051 0.03757 -0.19320 -0.11154 -0.06632 26 3PX -0.00011 0.00551 -0.00178 -0.00286 -0.00211 27 3PY -0.00006 0.00318 -0.00286 0.00152 -0.00122 28 3PZ -0.00005 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-0.00001 21 4PX 0.00000 0.00000 -0.00022 0.00018 0.00000 22 4PY -0.00002 -0.00014 0.00000 0.00000 0.00007 23 4PZ -0.00001 0.00003 0.00000 0.00000 -0.00007 24 3 H 1S -0.00120 0.00037 0.00178 0.00283 0.00094 25 2S -0.00128 0.00150 0.00029 0.00046 0.00015 26 3PX -0.00002 0.00000 0.00001 0.00001 0.00002 27 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 28 3PZ -0.00001 0.00001 0.00001 -0.00001 0.00000 29 4PX -0.00019 -0.00010 0.00000 0.00000 0.00009 30 4PY 0.00000 -0.00003 -0.00006 0.00009 0.00006 31 4PZ -0.00004 0.00003 0.00002 -0.00005 -0.00002 32 4 H 1S -0.00120 0.00037 0.00178 0.00283 0.00094 33 2S -0.00128 0.00150 0.00029 0.00046 0.00015 34 3PX -0.00002 0.00000 0.00001 0.00001 0.00002 35 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 36 3PZ -0.00001 0.00001 0.00001 -0.00001 0.00000 37 4PX -0.00019 -0.00010 0.00000 0.00000 0.00009 38 4PY 0.00000 -0.00003 -0.00006 0.00009 0.00006 39 4PZ -0.00004 0.00003 0.00002 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21456 17 2S 0.09651 0.11115 18 3PX 0.00000 0.00000 0.00002 19 3PY 0.00000 0.00000 0.00000 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 21 4PX 0.00000 0.00000 0.00007 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 0.00018 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00000 0.00013 24 3 H 1S -0.00091 -0.00829 0.00001 0.00001 0.00000 25 2S -0.00829 -0.01798 0.00003 0.00000 0.00000 26 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 27 3PY 0.00002 0.00005 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PX -0.00006 -0.00045 0.00000 0.00001 0.00000 30 4PY 0.00122 0.00141 0.00000 0.00001 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4 H 1S -0.00091 -0.00829 0.00001 0.00001 0.00000 33 2S -0.00829 -0.01798 0.00003 0.00000 0.00000 34 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 35 3PY 0.00002 0.00005 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX -0.00006 -0.00045 0.00000 0.00001 0.00000 38 4PY 0.00122 0.00141 0.00000 0.00001 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 4PX 0.00076 22 4PY 0.00000 0.00100 23 4PZ 0.00000 0.00000 0.00152 24 3 H 1S 0.00064 0.00052 0.00000 0.21456 25 2S 0.00093 0.00003 0.00000 0.09651 0.11115 26 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PX 0.00000 0.00011 0.00000 0.00000 0.00000 30 4PY 0.00008 0.00014 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.00011 0.00000 0.00000 32 4 H 1S 0.00064 0.00052 0.00000 -0.00091 -0.00829 33 2S 0.00093 0.00003 0.00000 -0.00829 -0.01798 34 3PX 0.00000 0.00001 0.00000 0.00002 0.00004 35 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00011 0.00000 0.00116 0.00096 38 4PY 0.00008 0.00014 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00011 0.00000 0.00000 26 27 28 29 30 26 3PX 0.00009 27 3PY 0.00000 0.00004 28 3PZ 0.00000 0.00000 0.00005 29 4PX 0.00016 0.00000 0.00000 0.00094 30 4PY 0.00000 0.00010 0.00000 0.00000 0.00082 31 4PZ 0.00000 0.00000 0.00013 0.00000 0.00000 32 4 H 1S 0.00002 0.00000 0.00000 0.00116 0.00000 33 2S 0.00004 0.00000 0.00000 0.00096 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00002 0.00000 0.00000 0.00030 0.00000 38 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PZ 0.00152 32 4 H 1S 0.00000 0.21456 33 2S 0.00000 0.09651 0.11115 34 3PX 0.00000 0.00000 0.00000 0.00009 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00016 0.00000 38 4PY 0.00000 0.00000 0.00000 0.00000 0.00010 39 4PZ 0.00011 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 3PZ 0.00005 37 4PX 0.00000 0.00094 38 4PY 0.00000 0.00000 0.00082 39 4PZ 0.00013 0.00000 0.00000 0.00152 Gross orbital populations: 1 1 1 N 1S 1.99203 2 2S 0.78966 3 2PX 0.75695 4 2PY 0.75695 5 2PZ 0.96354 6 3S 0.80335 7 3PX 0.36517 8 3PY 0.36517 9 3PZ 0.73675 10 4XX -0.00809 11 4YY -0.00809 12 4ZZ -0.02497 13 4XY 0.00434 14 4XZ 0.00851 15 4YZ 0.00851 16 2 H 1S 0.52016 17 2S 0.25389 18 3PX 0.00054 19 3PY 0.00259 20 3PZ 0.00130 21 4PX 0.01232 22 4PY 0.01807 23 4PZ 0.02120 24 3 H 1S 0.52016 25 2S 0.25389 26 3PX 0.00208 27 3PY 0.00106 28 3PZ 0.00130 29 4PX 0.01663 30 4PY 0.01375 31 4PZ 0.02120 32 4 H 1S 0.52016 33 2S 0.25389 34 3PX 0.00208 35 3PY 0.00106 36 3PZ 0.00130 37 4PX 0.01663 38 4PY 0.01375 39 4PZ 0.02120 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.404669 0.368371 0.368371 0.368371 2 H 0.368371 0.522983 -0.030640 -0.030640 3 H 0.368371 -0.030640 0.522983 -0.030640 4 H 0.368371 -0.030640 -0.030640 0.522983 Mulliken charges: 1 1 N -0.509781 2 H 0.169927 3 H 0.169927 4 H 0.169927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7342 Tot= 1.7342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2184 YY= -6.2184 ZZ= -8.6407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8074 YY= 0.8074 ZZ= -1.6149 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7611 ZZZ= -1.4249 XYY= 0.0000 XXY= -0.7611 XXZ= -0.8013 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8013 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8352 YYYY= -9.8352 ZZZZ= -9.6178 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3184 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2784 XXZZ= -3.2850 YYZZ= -3.2850 XXYZ= 0.3184 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189003295024D+01 E-N=-1.556713354241D+02 KE= 5.605569975891D+01 Symmetry A' KE= 5.343445137211D+01 Symmetry A" KE= 2.621248386799D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305830 21.960744 2 (A1)--O -0.845311 1.814042 3 (E)--O -0.448844 1.310624 4 (E)--O -0.448844 1.310624 5 (A1)--O -0.257342 1.631815 6 (A1)--V 0.076017 0.978487 7 (E)--V 0.166781 1.042494 8 (E)--V 0.166781 1.042494 9 (E)--V 0.639378 1.548770 10 (E)--V 0.639378 1.548770 11 (A1)--V 0.641420 2.084611 12 (A1)--V 0.753537 2.359838 13 (E)--V 0.781565 2.149365 14 (E)--V 0.781565 2.149365 15 (E)--V 0.829191 1.624599 16 (E)--V 0.829191 1.624599 17 (A1)--V 0.948330 1.727181 18 (A2)--V 1.214132 1.715894 19 (E)--V 1.393202 1.957887 20 (E)--V 1.393202 1.957887 21 (A1)--V 1.460632 2.252872 22 (E)--V 1.740843 3.101122 23 (E)--V 1.740843 3.101122 24 (A1)--V 1.959925 3.475926 25 (E)--V 2.286846 3.355537 26 (E)--V 2.286846 3.355537 27 (A1)--V 2.363181 3.815867 28 (E)--V 2.800183 4.518638 29 (E)--V 2.800183 4.518638 30 (A1)--V 3.847597 9.741390 31 (E)--V 5.598980 6.822381 32 (E)--V 5.598980 6.822381 33 (A1)--V 5.663447 6.885168 34 (A2)--V 5.775806 6.972790 35 (E)--V 5.827455 7.034730 36 (E)--V 5.827455 7.034730 37 (A1)--V 5.942929 7.285706 38 (E)--V 6.245488 7.630568 39 (E)--V 6.245488 7.630568 Total kinetic energy from orbitals= 5.605569975891D+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: 4803 in NPA, 6232 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16659 2 N 1 S Val( 2S) 1.53965 -0.58192 3 N 1 S Ryd( 3S) 0.00032 1.19871 4 N 1 S Ryd( 4S) 0.00000 3.77277 5 N 1 px Val( 2p) 1.37640 -0.16503 6 N 1 px Ryd( 3p) 0.00158 0.77396 7 N 1 py Val( 2p) 1.37640 -0.16503 8 N 1 py Ryd( 3p) 0.00158 0.77396 9 N 1 pz Val( 2p) 1.82476 -0.21490 10 N 1 pz Ryd( 3p) 0.00527 0.73587 11 N 1 dxy Ryd( 3d) 0.00018 2.40960 12 N 1 dxz Ryd( 3d) 0.00170 2.37076 13 N 1 dyz Ryd( 3d) 0.00170 2.37076 14 N 1 dx2y2 Ryd( 3d) 0.00018 2.40960 15 N 1 dz2 Ryd( 3d) 0.00198 2.12378 16 H 2 S Val( 1S) 0.61931 0.13300 17 H 2 S Ryd( 2S) 0.00085 0.58558 18 H 2 px Ryd( 2p) 0.00073 1.51771 19 H 2 px Ryd( 3p) 0.00001 5.42099 20 H 2 py Ryd( 2p) 0.00060 1.91735 21 H 2 py Ryd( 3p) 0.00004 5.82840 22 H 2 pz Ryd( 2p) 0.00125 1.58748 23 H 2 pz Ryd( 3p) 0.00006 5.44761 24 H 3 S Val( 1S) 0.61931 0.13300 25 H 3 S Ryd( 2S) 0.00085 0.58558 26 H 3 px Ryd( 2p) 0.00063 1.81744 27 H 3 px Ryd( 3p) 0.00003 5.72654 28 H 3 py Ryd( 2p) 0.00070 1.61762 29 H 3 py Ryd( 3p) 0.00002 5.52284 30 H 3 pz Ryd( 2p) 0.00125 1.58748 31 H 3 pz Ryd( 3p) 0.00006 5.44761 32 H 4 S Val( 1S) 0.61931 0.13300 33 H 4 S Ryd( 2S) 0.00085 0.58558 34 H 4 px Ryd( 2p) 0.00063 1.81744 35 H 4 px Ryd( 3p) 0.00003 5.72654 36 H 4 py Ryd( 2p) 0.00070 1.61762 37 H 4 py Ryd( 3p) 0.00002 5.52284 38 H 4 pz Ryd( 2p) 0.00125 1.58748 39 H 4 pz Ryd( 3p) 0.00006 5.44761 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13149 1.99982 6.11720 0.01447 8.13149 H 2 0.37716 0.00000 0.61931 0.00353 0.62284 H 3 0.37716 0.00000 0.61931 0.00353 0.62284 H 4 0.37716 0.00000 0.61931 0.00353 0.62284 ======================================================================= * Total * 0.00000 1.99982 7.97512 0.02506 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9910% of 2) Valence 7.97512 ( 99.6890% of 8) Natural Minimal Basis 9.97494 ( 99.7494% of 10) Natural Rydberg Basis 0.02506 ( 0.2506% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.54)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 9.99138 0.00862 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99156 ( 99.894% of 8) ================== ============================ Total Lewis 9.99138 ( 99.914% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00862 ( 0.086% of 10) ================== ============================ Total non-Lewis 0.00862 ( 0.086% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99869) BD ( 1) N 1 - H 2 ( 68.98%) 0.8306* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) 0.0001 0.4948 0.0051 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2973 0.0053 0.0000 0.0000 -0.0286 -0.0093 0.0015 ( 31.02%) 0.5569* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0001 0.0000 0.0000 -0.0304 -0.0077 0.0027 0.0082 2. (1.99869) BD ( 1) N 1 - H 3 ( 68.98%) 0.8306* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) 0.0001 0.4948 0.0051 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2973 0.0053 0.0081 0.0248 0.0143 0.0047 0.0015 ( 31.02%) 0.5569* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0001 0.0263 0.0067 0.0152 0.0038 0.0027 0.0082 3. (1.99869) BD ( 1) N 1 - H 4 ( 68.98%) 0.8306* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) 0.0001 0.4948 0.0051 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2973 0.0053 -0.0081 -0.0248 0.0143 0.0047 0.0015 ( 31.02%) 0.5569* H 4 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0001 -0.0263 -0.0067 0.0152 0.0038 0.0027 0.0082 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. (1.99548) LP ( 1) N 1 s( 26.50%)p 2.77( 73.40%)d 0.00( 0.10%) 0.0001 0.5147 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0508 0.0000 0.0000 0.0000 0.0000 -0.0314 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 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( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.12( 0.08%)d99.99( 99.90%) 16. (0.00155) RY*( 1) H 2 s( 29.79%)p 2.36( 70.21%) 0.0009 0.5458 0.0000 0.0000 -0.0198 -0.0027 -0.8339 0.0795 17. (0.00074) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9943 -0.1063 0.0000 0.0000 0.0000 0.0000 18. (0.00059) RY*( 3) H 2 s( 66.64%)p 0.50( 33.36%) 0.0044 0.8163 0.0000 0.0000 0.2069 0.0096 0.5354 0.0633 19. (0.00000) RY*( 4) H 2 s( 2.75%)p35.39( 97.25%) 20. (0.00000) RY*( 5) H 2 s( 0.01%)p 1.00( 99.99%) 21. (0.00000) RY*( 6) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 7) H 2 s( 0.91%)p99.99( 99.09%) 23. (0.00155) RY*( 1) H 3 s( 29.79%)p 2.36( 70.21%) 0.0009 0.5458 0.0172 0.0023 0.0099 0.0014 -0.8339 0.0795 24. (0.00074) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4972 0.0531 0.8611 -0.0920 0.0000 0.0000 25. (0.00059) RY*( 3) H 3 s( 66.64%)p 0.50( 33.36%) 0.0044 0.8163 -0.1792 -0.0083 -0.1035 -0.0048 0.5354 0.0633 26. (0.00000) RY*( 4) H 3 s( 2.75%)p35.39( 97.25%) 27. (0.00000) RY*( 5) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 6) H 3 s( 0.01%)p 1.00( 99.99%) 29. (0.00000) RY*( 7) H 3 s( 0.91%)p99.99( 99.09%) 30. (0.00155) RY*( 1) H 4 s( 29.79%)p 2.36( 70.21%) 0.0009 0.5458 -0.0172 -0.0023 0.0099 0.0014 -0.8339 0.0795 31. (0.00074) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4972 -0.0531 0.8611 -0.0920 0.0000 0.0000 32. (0.00059) RY*( 3) H 4 s( 66.64%)p 0.50( 33.36%) 0.0044 0.8163 0.1792 0.0083 -0.1035 -0.0048 0.5354 0.0633 33. (0.00000) RY*( 4) H 4 s( 2.75%)p35.39( 97.25%) 34. (0.00000) RY*( 5) H 4 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 6) H 4 s( 0.01%)p 1.00( 99.99%) 36. (0.00000) RY*( 7) H 4 s( 0.91%)p99.99( 99.09%) 37. (0.00000) BD*( 1) N 1 - H 2 ( 31.02%) 0.5569* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) ( 68.98%) -0.8306* H 2 s( 99.89%)p 0.00( 0.11%) 38. (0.00000) BD*( 1) N 1 - H 3 ( 31.02%) 0.5569* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) ( 68.98%) -0.8306* H 3 s( 99.89%)p 0.00( 0.11%) 39. (0.00000) BD*( 1) N 1 - H 4 ( 31.02%) 0.5569* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) ( 68.98%) -0.8306* H 4 s( 99.89%)p 0.00( 0.11%) 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 2 113.7 90.0 109.1 90.0 4.6 -- -- -- 2. BD ( 1) N 1 - H 3 113.7 210.0 109.1 210.0 4.6 -- -- -- 3. BD ( 1) N 1 - H 4 113.7 330.0 109.1 330.0 4.6 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 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 1.40 1.56 0.042 5. LP ( 1) N 1 / 23. RY*( 1) H 3 1.40 1.56 0.042 5. LP ( 1) N 1 / 30. RY*( 1) H 4 1.40 1.56 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99869 -0.60237 2. BD ( 1) N 1 - H 3 1.99869 -0.60237 3. BD ( 1) N 1 - H 4 1.99869 -0.60237 4. CR ( 1) N 1 1.99982 -14.16618 5. LP ( 1) N 1 1.99548 -0.32521 16(v),23(v),30(v) 6. RY*( 1) N 1 0.00000 1.19850 7. RY*( 2) N 1 0.00000 3.77277 8. RY*( 3) N 1 0.00000 0.77177 9. RY*( 4) N 1 0.00000 0.77177 10. RY*( 5) N 1 0.00000 0.73822 11. RY*( 6) N 1 0.00000 2.40754 12. RY*( 7) N 1 0.00000 2.36679 13. RY*( 8) N 1 0.00000 2.36656 14. RY*( 9) N 1 0.00000 2.40777 15. RY*( 10) N 1 0.00000 2.12519 16. RY*( 1) H 2 0.00155 1.23942 17. RY*( 2) H 2 0.00074 1.32966 18. RY*( 3) H 2 0.00059 1.00967 19. RY*( 4) H 2 0.00000 1.82362 20. RY*( 5) H 2 0.00000 5.82569 21. RY*( 6) H 2 0.00000 5.60904 22. RY*( 7) H 2 0.00000 5.45756 23. RY*( 1) H 3 0.00155 1.23942 24. RY*( 2) H 3 0.00074 1.32966 25. RY*( 3) H 3 0.00059 1.00967 26. RY*( 4) H 3 0.00000 1.82370 27. RY*( 5) H 3 0.00000 5.66366 28. RY*( 6) H 3 0.00000 5.77099 29. RY*( 7) H 3 0.00000 5.45756 30. RY*( 1) H 4 0.00155 1.23942 31. RY*( 2) H 4 0.00074 1.32966 32. RY*( 3) H 4 0.00059 1.00967 33. RY*( 4) H 4 0.00000 1.82370 34. RY*( 5) H 4 0.00000 5.66366 35. RY*( 6) H 4 0.00000 5.77099 36. RY*( 7) H 4 0.00000 5.45756 37. BD*( 1) N 1 - H 2 0.00000 0.48275 38. BD*( 1) N 1 - H 3 0.00000 0.48275 39. BD*( 1) N 1 - H 4 0.00000 0.48275 ------------------------------- Total Lewis 9.99138 ( 99.9138%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00862 ( 0.0862%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RB3LYP|6-31G(d,2p)|H3N1|MMO116|27- Feb-2017|0||# opt freq b3lyp/6-31g(d,2p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||NH3 Optimisation||0,1|N,0.,0.,-0.11229787 52|H,-0.0000000006,-0.9329420275,0.2970740113|H,-0.8079514957,0.466471 0143,0.2970740113|H,0.8079514964,0.4664710132,0.2970740113||Version=EM 64W-G09RevD.01|State=1-A1|HF=-56.5604578|RMSD=3.965e-009|RMSF=1.503e-0 04|Dipole=0.,0.,0.6822901|Quadrupole=0.600305,0.600305,-1.20061,0.,0., 0.|PG=C03V [C3(N1),3SGV(H1)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 10:12:53 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,2p) Fre q ---------------------------------------------------------------------- 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=201,11=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: "\\icnas3.cc.ic.ac.uk\mmo116\Computational labs\1styearlab\MOSullivan_nh3optimisation.chk" ---------------- NH3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.1122978752 H,0,-0.0000000006,-0.9329420275,0.2970740113 H,0,-0.8079514957,0.4664710143,0.2970740113 H,0,0.8079514964,0.4664710132,0.2970740113 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0188 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0188 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0188 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.9406 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 104.9406 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 104.9406 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -110.3269 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 0.000000 0.000000 -0.112298 2 1 0 0.000000 -0.932942 0.297074 3 1 0 -0.807951 0.466471 0.297074 4 1 0 0.807951 0.466471 0.297074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018806 0.000000 3 H 1.018806 1.615903 0.000000 4 H 1.018806 1.615903 1.615903 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.122812 2 1 0 0.000000 0.932942 -0.286560 3 1 0 -0.807951 -0.466471 -0.286560 4 1 0 0.807951 -0.466471 -0.286560 --------------------------------------------------------------------- Rotational constants (GHZ): 291.7046454 291.7046454 192.0443270 Standard basis: 6-31G(d,2p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 25 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8900329502 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.79D-02 NBF= 25 14 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 25 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mmo116\Computational labs\1styearlab\MOSullivan_nh3optimisation.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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=1193312. 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) = -56.5604577955 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 39 NOA= 5 NOB= 5 NVA= 34 NVB= 34 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=1168058. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.89D-15 1.11D-08 XBig12= 5.10D+00 1.31D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.89D-15 1.11D-08 XBig12= 4.86D-01 3.12D-01. 9 vectors produced by pass 2 Test12= 1.89D-15 1.11D-08 XBig12= 5.87D-03 3.15D-02. 9 vectors produced by pass 3 Test12= 1.89D-15 1.11D-08 XBig12= 5.23D-06 1.13D-03. 9 vectors produced by pass 4 Test12= 1.89D-15 1.11D-08 XBig12= 4.87D-09 2.39D-05. 4 vectors produced by pass 5 Test12= 1.89D-15 1.11D-08 XBig12= 1.41D-12 3.89D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 9.49 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30583 -0.84531 -0.44884 -0.44884 -0.25734 Alpha virt. eigenvalues -- 0.07602 0.16678 0.16678 0.63938 0.63938 Alpha virt. eigenvalues -- 0.64142 0.75354 0.78156 0.78156 0.82919 Alpha virt. eigenvalues -- 0.82919 0.94833 1.21413 1.39320 1.39320 Alpha virt. eigenvalues -- 1.46063 1.74084 1.74084 1.95993 2.28685 Alpha virt. eigenvalues -- 2.28685 2.36318 2.80018 2.80018 3.84760 Alpha virt. eigenvalues -- 5.59898 5.59898 5.66345 5.77581 5.82746 Alpha virt. eigenvalues -- 5.82746 5.94293 6.24549 6.24549 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30583 -0.84531 -0.44884 -0.44884 -0.25734 1 1 N 1S 0.99274 -0.20051 0.00000 0.00000 -0.07884 2 2S 0.03462 0.41450 0.00000 0.00000 0.15894 3 2PX 0.00000 0.00000 0.47941 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47941 0.00000 5 2PZ -0.00147 -0.10766 0.00000 0.00000 0.55238 6 3S 0.00421 0.35476 0.00000 0.00000 0.34674 7 3PX 0.00000 0.00000 0.21309 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21309 0.00000 9 3PZ 0.00018 -0.03208 0.00000 0.00000 0.43179 10 4XX -0.00796 -0.00627 0.00000 -0.01355 -0.00178 11 4YY -0.00796 -0.00627 0.00000 0.01355 -0.00178 12 4ZZ -0.00810 -0.00955 0.00000 0.00000 -0.03431 13 4XY 0.00000 0.00000 -0.01564 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02838 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02838 0.00000 16 2 H 1S 0.00008 0.15011 0.00000 0.28301 -0.06824 17 2S -0.00051 0.03757 0.00000 0.22308 -0.06632 18 3PX 0.00000 0.00000 0.00317 0.00000 0.00000 19 3PY 0.00013 -0.00636 0.00000 -0.00343 0.00243 20 3PZ -0.00005 0.00209 0.00000 0.00353 0.00320 21 4PX 0.00000 0.00000 0.01955 0.00000 0.00000 22 4PY 0.00018 -0.02125 0.00000 -0.00698 0.00080 23 4PZ -0.00005 0.00564 0.00000 0.00536 0.02648 24 3 H 1S 0.00008 0.15011 -0.24509 -0.14150 -0.06824 25 2S -0.00051 0.03757 -0.19320 -0.11154 -0.06632 26 3PX -0.00011 0.00551 -0.00178 -0.00286 -0.00211 27 3PY -0.00006 0.00318 -0.00286 0.00152 -0.00122 28 3PZ -0.00005 0.00209 -0.00306 -0.00177 0.00320 29 4PX -0.00016 0.01840 -0.00035 -0.01149 -0.00069 30 4PY -0.00009 0.01063 -0.01149 0.01292 -0.00040 31 4PZ -0.00005 0.00564 -0.00464 -0.00268 0.02648 32 4 H 1S 0.00008 0.15011 0.24509 -0.14150 -0.06824 33 2S -0.00051 0.03757 0.19320 -0.11154 -0.06632 34 3PX 0.00011 -0.00551 -0.00178 0.00286 0.00211 35 3PY -0.00006 0.00318 0.00286 0.00152 -0.00122 36 3PZ -0.00005 0.00209 0.00306 -0.00177 0.00320 37 4PX 0.00016 -0.01840 -0.00035 0.01149 0.00069 38 4PY -0.00009 0.01063 0.01149 0.01292 -0.00040 39 4PZ -0.00005 0.00564 0.00464 -0.00268 0.02648 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07602 0.16678 0.16678 0.63938 0.63938 1 1 N 1S -0.12406 0.00000 0.00000 0.00000 0.00000 2 2S 0.16787 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.42779 -0.22592 0.00000 4 2PY 0.00000 -0.42779 0.00000 0.00000 0.22592 5 2PZ -0.20789 0.00000 0.00000 0.00000 0.00000 6 3S 2.03356 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.07702 0.31277 0.00000 8 3PY 0.00000 -1.07702 0.00000 0.00000 -0.31277 9 3PZ -0.56726 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02959 0.00151 0.00000 0.00000 -0.11934 11 4YY -0.02959 -0.00151 0.00000 0.00000 0.11934 12 4ZZ -0.02929 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00174 0.13780 0.00000 14 4XZ 0.00000 0.00000 -0.02372 0.09949 0.00000 15 4YZ 0.00000 0.02372 0.00000 0.00000 -0.09949 16 2 H 1S -0.06382 0.10636 0.00000 0.00000 0.70274 17 2S -0.99458 1.72790 0.00000 0.00000 -0.66483 18 3PX 0.00000 0.00000 0.00550 -0.01840 0.00000 19 3PY -0.01556 0.01338 0.00000 0.00000 -0.01467 20 3PZ 0.00290 -0.00817 0.00000 0.00000 0.00176 21 4PX 0.00000 0.00000 -0.00463 0.33797 0.00000 22 4PY 0.06028 -0.05960 0.00000 0.00000 0.14353 23 4PZ -0.00909 0.02383 0.00000 0.00000 -0.02784 24 3 H 1S -0.06382 -0.05318 0.09211 0.60859 -0.35137 25 2S -0.99458 -0.86395 1.49641 -0.57576 0.33242 26 3PX 0.01347 0.00817 -0.00866 0.00641 -0.01432 27 3PY 0.00778 -0.00078 -0.00817 0.01432 0.01013 28 3PZ 0.00290 0.00408 -0.00707 0.00153 -0.00088 29 4PX -0.05220 -0.02781 0.04354 -0.02315 0.20849 30 4PY -0.03014 -0.01143 0.02781 -0.20849 -0.21759 31 4PZ -0.00909 -0.01192 0.02064 -0.02411 0.01392 32 4 H 1S -0.06382 -0.05318 -0.09211 -0.60859 -0.35137 33 2S -0.99458 -0.86395 -1.49641 0.57576 0.33242 34 3PX -0.01347 -0.00817 -0.00866 0.00641 0.01432 35 3PY 0.00778 -0.00078 0.00817 -0.01432 0.01013 36 3PZ 0.00290 0.00408 0.00707 -0.00153 -0.00088 37 4PX 0.05220 0.02781 0.04354 -0.02315 -0.20849 38 4PY -0.03014 -0.01143 -0.02781 0.20849 -0.21759 39 4PZ -0.00909 -0.01192 -0.02064 0.02411 0.01392 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.64142 0.75354 0.78156 0.78156 0.82919 1 1 N 1S 0.04080 0.05662 0.00000 0.00000 0.00000 2 2S -0.15829 -0.39544 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.70751 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.70751 0.24759 5 2PZ 0.61569 -0.67747 0.00000 0.00000 0.00000 6 3S 1.81474 0.90121 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 2.16541 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 2.16541 -0.31266 9 3PZ -1.24116 0.48017 0.00000 0.00000 0.00000 10 4XX 0.10935 0.00223 0.00000 -0.10515 0.05118 11 4YY 0.10935 0.00223 0.00000 0.10515 -0.05118 12 4ZZ -0.03864 -0.13134 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.12141 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.06782 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.06782 0.16669 16 2 H 1S 0.20647 0.34819 0.00000 0.06978 -0.37720 17 2S -0.80137 -0.35624 0.00000 -1.80878 0.79706 18 3PX 0.00000 0.00000 0.01904 0.00000 0.00000 19 3PY -0.02365 -0.01837 0.00000 -0.01814 -0.00562 20 3PZ -0.00319 -0.00655 0.00000 -0.00169 -0.03383 21 4PX 0.00000 0.00000 -0.27594 0.00000 0.00000 22 4PY 0.43432 0.23364 0.00000 0.50069 0.00719 23 4PZ 0.00768 0.12911 0.00000 -0.05503 0.59437 24 3 H 1S 0.20647 0.34819 -0.06044 -0.03489 0.18860 25 2S -0.80137 -0.35624 1.56645 0.90439 -0.39853 26 3PX 0.02048 0.01591 -0.00884 -0.01610 -0.01557 27 3PY 0.01182 0.00918 -0.01610 0.00974 0.02135 28 3PZ -0.00319 -0.00655 0.00146 0.00084 0.01692 29 4PX -0.37614 -0.20234 0.30653 0.33629 0.18584 30 4PY -0.21716 -0.11682 0.33629 -0.08178 -0.31469 31 4PZ 0.00768 0.12911 0.04765 0.02751 -0.29719 32 4 H 1S 0.20647 0.34819 0.06044 -0.03489 0.18860 33 2S -0.80137 -0.35624 -1.56645 0.90439 -0.39853 34 3PX -0.02048 -0.01591 -0.00884 0.01610 0.01557 35 3PY 0.01182 0.00918 0.01610 0.00974 0.02135 36 3PZ -0.00319 -0.00655 -0.00146 0.00084 0.01692 37 4PX 0.37614 0.20234 0.30653 -0.33629 -0.18584 38 4PY -0.21716 -0.11682 -0.33629 -0.08178 -0.31469 39 4PZ 0.00768 0.12911 -0.04765 0.02751 -0.29719 16 17 18 19 20 (E)--V (A1)--V (A2)--V (E)--V (E)--V Eigenvalues -- 0.82919 0.94833 1.21413 1.39320 1.39320 1 1 N 1S 0.00000 -0.00782 0.00000 0.00000 0.00000 2 2S 0.00000 -0.99065 0.00000 0.00000 0.00000 3 2PX -0.24759 0.00000 0.00000 0.08464 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.08464 5 2PZ 0.00000 0.00835 0.00000 0.00000 0.00000 6 3S 0.00000 3.12914 0.00000 0.00000 0.00000 7 3PX 0.31266 0.00000 0.00000 1.25593 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.25593 9 3PZ 0.00000 0.01914 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.18545 0.00000 0.00000 0.06300 11 4YY 0.00000 -0.18545 0.00000 0.00000 -0.06300 12 4ZZ 0.00000 -0.07755 0.00000 0.00000 0.00000 13 4XY -0.05909 0.00000 0.00000 0.07274 0.00000 14 4XZ -0.16669 0.00000 0.00000 0.16664 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.16664 16 2 H 1S 0.00000 -0.01194 0.00000 0.00000 -0.43641 17 2S 0.00000 -0.75680 0.00000 0.00000 -0.29820 18 3PX -0.03034 0.00000 -0.03714 0.04291 0.00000 19 3PY 0.00000 -0.00302 0.00000 0.00000 0.00980 20 3PZ 0.00000 0.03244 0.00000 0.00000 0.03955 21 4PX 0.42198 0.00000 0.70373 -0.76574 0.00000 22 4PY 0.00000 0.06638 0.00000 0.00000 -0.30386 23 4PZ 0.00000 -0.48195 0.00000 0.00000 -0.73073 24 3 H 1S -0.32666 -0.01194 0.00000 0.37795 0.21821 25 2S 0.69028 -0.75680 0.00000 0.25825 0.14910 26 3PX -0.00337 0.00262 0.01857 0.01808 -0.01433 27 3PY 0.01557 0.00151 -0.03217 -0.01433 0.03463 28 3PZ -0.02930 0.03244 0.00000 -0.03425 -0.01977 29 4PX 0.10010 -0.05749 -0.35186 -0.41933 0.20000 30 4PY -0.18584 -0.03319 0.60944 0.20000 -0.65027 31 4PZ 0.51474 -0.48195 0.00000 0.63283 0.36536 32 4 H 1S 0.32666 -0.01194 0.00000 -0.37795 0.21821 33 2S -0.69028 -0.75680 0.00000 -0.25825 0.14910 34 3PX -0.00337 -0.00262 0.01857 0.01808 0.01433 35 3PY -0.01557 0.00151 0.03217 0.01433 0.03463 36 3PZ 0.02930 0.03244 0.00000 0.03425 -0.01977 37 4PX 0.10010 0.05749 -0.35186 -0.41933 -0.20000 38 4PY 0.18584 -0.03319 -0.60944 -0.20000 -0.65027 39 4PZ -0.51474 -0.48195 0.00000 -0.63283 0.36536 21 22 23 24 25 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.46063 1.74084 1.74084 1.95993 2.28685 1 1 N 1S -0.10669 0.00000 0.00000 -0.05545 0.00000 2 2S -1.48213 0.00000 0.00000 0.29705 0.00000 3 2PX 0.00000 0.85225 0.00000 0.00000 -0.07404 4 2PY 0.00000 0.00000 0.85225 0.00000 0.00000 5 2PZ 0.24133 0.00000 0.00000 -0.52741 0.00000 6 3S 2.88577 0.00000 0.00000 3.25680 0.00000 7 3PX 0.00000 0.37341 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0.00045 -0.00063 0.00024 -0.00604 -0.00647 39 4PZ 0.00018 -0.00016 0.00144 -0.00344 -0.00428 26 27 28 29 30 26 3PX 0.00009 27 3PY 0.00004 0.00004 28 3PZ 0.00003 0.00002 0.00005 29 4PX 0.00027 0.00009 0.00012 0.00094 30 4PY 0.00009 0.00017 0.00007 0.00010 0.00082 31 4PZ -0.00002 -0.00001 0.00023 0.00024 0.00014 32 4 H 1S 0.00188 -0.00071 -0.00081 0.00870 -0.00604 33 2S 0.00064 -0.00104 -0.00106 0.00390 -0.00647 34 3PX -0.00008 -0.00002 -0.00001 -0.00027 0.00000 35 3PY 0.00002 0.00001 -0.00002 0.00008 0.00004 36 3PZ 0.00001 -0.00002 0.00002 0.00011 -0.00007 37 4PX -0.00027 -0.00008 -0.00011 -0.00094 -0.00009 38 4PY 0.00000 0.00004 -0.00007 0.00009 0.00030 39 4PZ -0.00005 -0.00006 0.00017 0.00023 -0.00008 31 32 33 34 35 31 4PZ 0.00152 32 4 H 1S -0.00344 0.21456 33 2S -0.00428 0.14660 0.11115 34 3PX 0.00005 -0.00362 -0.00202 0.00009 35 3PY -0.00006 0.00209 0.00116 -0.00004 0.00004 36 3PZ 0.00017 0.00219 0.00131 -0.00003 0.00002 37 4PX -0.00023 -0.00904 -0.00417 0.00027 -0.00009 38 4PY -0.00008 0.00522 0.00241 -0.00009 0.00017 39 4PZ 0.00144 0.00112 -0.00070 0.00002 -0.00001 36 37 38 39 36 3PZ 0.00005 37 4PX -0.00012 0.00094 38 4PY 0.00007 -0.00010 0.00082 39 4PZ 0.00023 -0.00024 0.00014 0.00152 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06391 2 2S -0.02723 0.39653 3 2PX 0.00000 0.00000 0.45967 4 2PY 0.00000 0.00000 0.00000 0.45967 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63344 6 3S -0.03241 0.31378 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10610 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10610 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25131 10 4XX -0.00066 -0.00402 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00402 0.00000 0.00000 0.00000 12 4ZZ -0.00034 -0.01233 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 -0.00167 0.02647 0.00000 0.08046 0.01401 17 2S -0.00044 0.00423 0.00000 0.03817 0.00637 18 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 19 3PY -0.00002 0.00066 0.00000 0.00062 0.00045 20 3PZ 0.00000 0.00018 0.00000 0.00038 0.00006 21 4PX 0.00000 0.00000 0.00463 0.00000 0.00000 22 4PY -0.00105 0.00809 0.00000 0.00182 0.00124 23 4PZ -0.00034 0.00268 0.00000 0.00117 0.00413 24 3 H 1S -0.00167 0.02647 0.06034 0.02011 0.01401 25 2S -0.00044 0.00423 0.02863 0.00954 0.00637 26 3PX -0.00001 0.00050 0.00021 0.00030 0.00034 27 3PY 0.00000 0.00017 0.00030 0.00001 0.00011 28 3PZ 0.00000 0.00018 0.00028 0.00009 0.00006 29 4PX -0.00079 0.00606 0.00005 0.00248 0.00093 30 4PY -0.00026 0.00202 0.00248 0.00145 0.00031 31 4PZ -0.00034 0.00268 0.00088 0.00029 0.00413 32 4 H 1S -0.00167 0.02647 0.06034 0.02011 0.01401 33 2S -0.00044 0.00423 0.02863 0.00954 0.00637 34 3PX -0.00001 0.00050 0.00021 0.00030 0.00034 35 3PY 0.00000 0.00017 0.00030 0.00001 0.00011 36 3PZ 0.00000 0.00018 0.00028 0.00009 0.00006 37 4PX -0.00079 0.00606 0.00005 0.00248 0.00093 38 4PY -0.00026 0.00202 0.00248 0.00145 0.00031 39 4PZ -0.00034 0.00268 0.00088 0.00029 0.00413 6 7 8 9 10 6 3S 0.49221 7 3PX 0.00000 0.09081 8 3PY 0.00000 0.00000 0.09081 9 3PZ 0.00000 0.00000 0.00000 0.37495 10 4XX -0.00386 0.00000 0.00000 0.00000 0.00058 11 4YY -0.00386 0.00000 0.00000 0.00000 -0.00005 12 4ZZ -0.02054 0.00000 0.00000 0.00000 0.00012 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 0.02398 0.00000 0.06111 0.01524 -0.00133 17 2S -0.01358 0.00000 0.04683 0.01290 -0.00237 18 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 19 3PY 0.00027 0.00000 0.00003 0.00016 -0.00001 20 3PZ 0.00016 0.00000 0.00009 0.00024 0.00000 21 4PX 0.00000 0.00359 0.00000 0.00000 0.00000 22 4PY 0.00508 0.00000 -0.00006 0.00037 -0.00014 23 4PZ 0.00344 0.00000 0.00041 0.00793 -0.00004 24 3 H 1S 0.02398 0.04583 0.01528 0.01524 0.00082 25 2S -0.01358 0.03512 0.01171 0.01290 0.00119 26 3PX 0.00020 -0.00001 0.00007 0.00012 0.00000 27 3PY 0.00007 0.00007 0.00005 0.00004 -0.00001 28 3PZ 0.00016 0.00007 0.00002 0.00024 0.00000 29 4PX 0.00381 -0.00002 0.00087 0.00028 0.00002 30 4PY 0.00127 0.00087 0.00181 0.00009 -0.00015 31 4PZ 0.00344 0.00031 0.00010 0.00793 -0.00003 32 4 H 1S 0.02398 0.04583 0.01528 0.01524 0.00082 33 2S -0.01358 0.03512 0.01171 0.01290 0.00119 34 3PX 0.00020 -0.00001 0.00007 0.00012 0.00000 35 3PY 0.00007 0.00007 0.00005 0.00004 -0.00001 36 3PZ 0.00016 0.00007 0.00002 0.00024 0.00000 37 4PX 0.00381 -0.00002 0.00087 0.00028 0.00002 38 4PY 0.00127 0.00087 0.00181 0.00009 -0.00015 39 4PZ 0.00344 0.00031 0.00010 0.00793 -0.00003 11 12 13 14 15 11 4YY 0.00058 12 4ZZ 0.00012 0.00267 13 4XY 0.00000 0.00000 0.00049 14 4XZ 0.00000 0.00000 0.00000 0.00161 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00161 16 2 H 1S 0.00272 0.00037 0.00000 0.00000 0.00377 17 2S 0.00257 0.00150 0.00000 0.00000 0.00061 18 3PX 0.00000 0.00000 -0.00002 0.00002 0.00000 19 3PY 0.00001 0.00001 0.00000 0.00000 0.00004 20 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00001 21 4PX 0.00000 0.00000 -0.00022 0.00018 0.00000 22 4PY -0.00002 -0.00014 0.00000 0.00000 0.00007 23 4PZ -0.00001 0.00003 0.00000 0.00000 -0.00007 24 3 H 1S -0.00120 0.00037 0.00178 0.00283 0.00094 25 2S -0.00128 0.00150 0.00029 0.00046 0.00015 26 3PX -0.00002 0.00000 0.00001 0.00001 0.00002 27 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 28 3PZ -0.00001 0.00001 0.00001 -0.00001 0.00000 29 4PX -0.00019 -0.00010 0.00000 0.00000 0.00009 30 4PY 0.00000 -0.00003 -0.00006 0.00009 0.00006 31 4PZ -0.00004 0.00003 0.00002 -0.00005 -0.00002 32 4 H 1S -0.00120 0.00037 0.00178 0.00283 0.00094 33 2S -0.00128 0.00150 0.00029 0.00046 0.00015 34 3PX -0.00002 0.00000 0.00001 0.00001 0.00002 35 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 36 3PZ -0.00001 0.00001 0.00001 -0.00001 0.00000 37 4PX -0.00019 -0.00010 0.00000 0.00000 0.00009 38 4PY 0.00000 -0.00003 -0.00006 0.00009 0.00006 39 4PZ -0.00004 0.00003 0.00002 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21456 17 2S 0.09651 0.11115 18 3PX 0.00000 0.00000 0.00002 19 3PY 0.00000 0.00000 0.00000 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 21 4PX 0.00000 0.00000 0.00007 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 0.00018 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00000 0.00013 24 3 H 1S -0.00091 -0.00829 0.00001 0.00001 0.00000 25 2S -0.00829 -0.01798 0.00003 0.00000 0.00000 26 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 27 3PY 0.00002 0.00005 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PX -0.00006 -0.00045 0.00000 0.00001 0.00000 30 4PY 0.00122 0.00141 0.00000 0.00001 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4 H 1S -0.00091 -0.00829 0.00001 0.00001 0.00000 33 2S -0.00829 -0.01798 0.00003 0.00000 0.00000 34 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 35 3PY 0.00002 0.00005 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX -0.00006 -0.00045 0.00000 0.00001 0.00000 38 4PY 0.00122 0.00141 0.00000 0.00001 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 4PX 0.00076 22 4PY 0.00000 0.00100 23 4PZ 0.00000 0.00000 0.00152 24 3 H 1S 0.00064 0.00052 0.00000 0.21456 25 2S 0.00093 0.00003 0.00000 0.09651 0.11115 26 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PX 0.00000 0.00011 0.00000 0.00000 0.00000 30 4PY 0.00008 0.00014 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.00011 0.00000 0.00000 32 4 H 1S 0.00064 0.00052 0.00000 -0.00091 -0.00829 33 2S 0.00093 0.00003 0.00000 -0.00829 -0.01798 34 3PX 0.00000 0.00001 0.00000 0.00002 0.00004 35 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00011 0.00000 0.00116 0.00096 38 4PY 0.00008 0.00014 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00011 0.00000 0.00000 26 27 28 29 30 26 3PX 0.00009 27 3PY 0.00000 0.00004 28 3PZ 0.00000 0.00000 0.00005 29 4PX 0.00016 0.00000 0.00000 0.00094 30 4PY 0.00000 0.00010 0.00000 0.00000 0.00082 31 4PZ 0.00000 0.00000 0.00013 0.00000 0.00000 32 4 H 1S 0.00002 0.00000 0.00000 0.00116 0.00000 33 2S 0.00004 0.00000 0.00000 0.00096 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00002 0.00000 0.00000 0.00030 0.00000 38 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PZ 0.00152 32 4 H 1S 0.00000 0.21456 33 2S 0.00000 0.09651 0.11115 34 3PX 0.00000 0.00000 0.00000 0.00009 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00016 0.00000 38 4PY 0.00000 0.00000 0.00000 0.00000 0.00010 39 4PZ 0.00011 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 3PZ 0.00005 37 4PX 0.00000 0.00094 38 4PY 0.00000 0.00000 0.00082 39 4PZ 0.00013 0.00000 0.00000 0.00152 Gross orbital populations: 1 1 1 N 1S 1.99203 2 2S 0.78966 3 2PX 0.75695 4 2PY 0.75695 5 2PZ 0.96354 6 3S 0.80335 7 3PX 0.36517 8 3PY 0.36517 9 3PZ 0.73675 10 4XX -0.00809 11 4YY -0.00809 12 4ZZ -0.02497 13 4XY 0.00434 14 4XZ 0.00851 15 4YZ 0.00851 16 2 H 1S 0.52016 17 2S 0.25389 18 3PX 0.00054 19 3PY 0.00259 20 3PZ 0.00130 21 4PX 0.01232 22 4PY 0.01807 23 4PZ 0.02120 24 3 H 1S 0.52016 25 2S 0.25389 26 3PX 0.00208 27 3PY 0.00106 28 3PZ 0.00130 29 4PX 0.01663 30 4PY 0.01375 31 4PZ 0.02120 32 4 H 1S 0.52016 33 2S 0.25389 34 3PX 0.00208 35 3PY 0.00106 36 3PZ 0.00130 37 4PX 0.01663 38 4PY 0.01375 39 4PZ 0.02120 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.404669 0.368371 0.368371 0.368371 2 H 0.368371 0.522983 -0.030640 -0.030640 3 H 0.368371 -0.030640 0.522983 -0.030640 4 H 0.368371 -0.030640 -0.030640 0.522983 Mulliken charges: 1 1 N -0.509781 2 H 0.169927 3 H 0.169927 4 H 0.169927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.341569 2 H 0.113857 3 H 0.113856 4 H 0.113856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7342 Tot= 1.7342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2184 YY= -6.2184 ZZ= -8.6407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8074 YY= 0.8074 ZZ= -1.6149 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7611 ZZZ= -1.4249 XYY= 0.0000 XXY= -0.7611 XXZ= -0.8013 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8013 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8352 YYYY= -9.8352 ZZZZ= -9.6178 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3184 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2784 XXZZ= -3.2850 YYZZ= -3.2850 XXYZ= 0.3184 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189003295024D+01 E-N=-1.556713354803D+02 KE= 5.605569978366D+01 Symmetry A' KE= 5.343445139218D+01 Symmetry A" KE= 2.621248391478D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305830 21.960744 2 (A1)--O -0.845311 1.814042 3 (E)--O -0.448844 1.310624 4 (E)--O -0.448844 1.310624 5 (A1)--O -0.257342 1.631815 6 (A1)--V 0.076017 0.978487 7 (E)--V 0.166781 1.042494 8 (E)--V 0.166781 1.042494 9 (E)--V 0.639378 1.548770 10 (E)--V 0.639378 1.548770 11 (A1)--V 0.641420 2.084611 12 (A1)--V 0.753537 2.359838 13 (E)--V 0.781565 2.149365 14 (E)--V 0.781565 2.149365 15 (E)--V 0.829191 1.624599 16 (E)--V 0.829191 1.624599 17 (A1)--V 0.948330 1.727181 18 (A2)--V 1.214132 1.715894 19 (E)--V 1.393202 1.957887 20 (E)--V 1.393202 1.957887 21 (A1)--V 1.460632 2.252872 22 (E)--V 1.740843 3.101122 23 (E)--V 1.740843 3.101122 24 (A1)--V 1.959925 3.475926 25 (E)--V 2.286846 3.355537 26 (E)--V 2.286846 3.355537 27 (A1)--V 2.363181 3.815867 28 (E)--V 2.800183 4.518638 29 (E)--V 2.800183 4.518638 30 (A1)--V 3.847597 9.741390 31 (E)--V 5.598980 6.822381 32 (E)--V 5.598980 6.822381 33 (A1)--V 5.663447 6.885168 34 (A2)--V 5.775806 6.972790 35 (E)--V 5.827455 7.034730 36 (E)--V 5.827455 7.034730 37 (A1)--V 5.942929 7.285706 38 (E)--V 6.245488 7.630568 39 (E)--V 6.245488 7.630568 Total kinetic energy from orbitals= 5.605569978366D+01 Exact polarizability: 10.519 0.000 10.519 0.000 0.000 7.445 Approx polarizability: 13.186 0.000 13.186 0.000 0.000 9.038 ******************************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: 4803 in NPA, 6232 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16659 2 N 1 S Val( 2S) 1.53965 -0.58192 3 N 1 S Ryd( 3S) 0.00032 1.19871 4 N 1 S Ryd( 4S) 0.00000 3.77277 5 N 1 px Val( 2p) 1.37640 -0.16503 6 N 1 px Ryd( 3p) 0.00158 0.77396 7 N 1 py Val( 2p) 1.37640 -0.16503 8 N 1 py Ryd( 3p) 0.00158 0.77396 9 N 1 pz Val( 2p) 1.82476 -0.21490 10 N 1 pz Ryd( 3p) 0.00527 0.73587 11 N 1 dxy Ryd( 3d) 0.00018 2.40960 12 N 1 dxz Ryd( 3d) 0.00170 2.37076 13 N 1 dyz Ryd( 3d) 0.00170 2.37076 14 N 1 dx2y2 Ryd( 3d) 0.00018 2.40960 15 N 1 dz2 Ryd( 3d) 0.00198 2.12378 16 H 2 S Val( 1S) 0.61931 0.13300 17 H 2 S Ryd( 2S) 0.00085 0.58558 18 H 2 px Ryd( 2p) 0.00073 1.51771 19 H 2 px Ryd( 3p) 0.00001 5.42099 20 H 2 py Ryd( 2p) 0.00060 1.91735 21 H 2 py Ryd( 3p) 0.00004 5.82840 22 H 2 pz Ryd( 2p) 0.00125 1.58748 23 H 2 pz Ryd( 3p) 0.00006 5.44761 24 H 3 S Val( 1S) 0.61931 0.13300 25 H 3 S Ryd( 2S) 0.00085 0.58558 26 H 3 px Ryd( 2p) 0.00063 1.81744 27 H 3 px Ryd( 3p) 0.00003 5.72654 28 H 3 py Ryd( 2p) 0.00070 1.61762 29 H 3 py Ryd( 3p) 0.00002 5.52284 30 H 3 pz Ryd( 2p) 0.00125 1.58748 31 H 3 pz Ryd( 3p) 0.00006 5.44761 32 H 4 S Val( 1S) 0.61931 0.13300 33 H 4 S Ryd( 2S) 0.00085 0.58558 34 H 4 px Ryd( 2p) 0.00063 1.81744 35 H 4 px Ryd( 3p) 0.00003 5.72654 36 H 4 py Ryd( 2p) 0.00070 1.61762 37 H 4 py Ryd( 3p) 0.00002 5.52284 38 H 4 pz Ryd( 2p) 0.00125 1.58748 39 H 4 pz Ryd( 3p) 0.00006 5.44761 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13149 1.99982 6.11720 0.01447 8.13149 H 2 0.37716 0.00000 0.61931 0.00353 0.62284 H 3 0.37716 0.00000 0.61931 0.00353 0.62284 H 4 0.37716 0.00000 0.61931 0.00353 0.62284 ======================================================================= * Total * 0.00000 1.99982 7.97512 0.02506 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9910% of 2) Valence 7.97512 ( 99.6890% of 8) Natural Minimal Basis 9.97494 ( 99.7494% of 10) Natural Rydberg Basis 0.02506 ( 0.2506% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.54)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 9.99138 0.00862 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99156 ( 99.894% of 8) ================== ============================ Total Lewis 9.99138 ( 99.914% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00862 ( 0.086% of 10) ================== ============================ Total non-Lewis 0.00862 ( 0.086% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99869) BD ( 1) N 1 - H 2 ( 68.98%) 0.8306* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) 0.0001 0.4948 0.0051 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2973 0.0053 0.0000 0.0000 -0.0286 -0.0093 0.0015 ( 31.02%) 0.5569* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0001 0.0000 0.0000 -0.0304 -0.0077 0.0027 0.0082 2. (1.99869) BD ( 1) N 1 - H 3 ( 68.98%) 0.8306* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) 0.0001 0.4948 0.0051 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2973 0.0053 0.0081 0.0248 0.0143 0.0047 0.0015 ( 31.02%) 0.5569* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0001 0.0263 0.0067 0.0152 0.0038 0.0027 0.0082 3. (1.99869) BD ( 1) N 1 - H 4 ( 68.98%) 0.8306* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) 0.0001 0.4948 0.0051 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2973 0.0053 -0.0081 -0.0248 0.0143 0.0047 0.0015 ( 31.02%) 0.5569* H 4 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0001 -0.0263 -0.0067 0.0152 0.0038 0.0027 0.0082 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. (1.99548) LP ( 1) N 1 s( 26.50%)p 2.77( 73.40%)d 0.00( 0.10%) 0.0001 0.5147 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0508 0.0000 0.0000 0.0000 0.0000 -0.0314 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 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( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.12( 0.08%)d99.99( 99.90%) 16. (0.00155) RY*( 1) H 2 s( 29.79%)p 2.36( 70.21%) 0.0009 0.5458 0.0000 0.0000 -0.0198 -0.0027 -0.8339 0.0795 17. (0.00074) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9943 -0.1063 0.0000 0.0000 0.0000 0.0000 18. (0.00059) RY*( 3) H 2 s( 66.64%)p 0.50( 33.36%) 0.0044 0.8163 0.0000 0.0000 0.2069 0.0096 0.5354 0.0633 19. (0.00000) RY*( 4) H 2 s( 2.75%)p35.39( 97.25%) 20. (0.00000) RY*( 5) H 2 s( 0.01%)p 1.00( 99.99%) 21. (0.00000) RY*( 6) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 7) H 2 s( 0.91%)p99.99( 99.09%) 23. (0.00155) RY*( 1) H 3 s( 29.79%)p 2.36( 70.21%) 0.0009 0.5458 0.0172 0.0023 0.0099 0.0014 -0.8339 0.0795 24. (0.00074) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4972 0.0531 0.8611 -0.0920 0.0000 0.0000 25. (0.00059) RY*( 3) H 3 s( 66.64%)p 0.50( 33.36%) 0.0044 0.8163 -0.1792 -0.0083 -0.1035 -0.0048 0.5354 0.0633 26. (0.00000) RY*( 4) H 3 s( 2.75%)p35.39( 97.25%) 27. (0.00000) RY*( 5) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 6) H 3 s( 0.01%)p 1.00( 99.99%) 29. (0.00000) RY*( 7) H 3 s( 0.91%)p99.99( 99.09%) 30. (0.00155) RY*( 1) H 4 s( 29.79%)p 2.36( 70.21%) 0.0009 0.5458 -0.0172 -0.0023 0.0099 0.0014 -0.8339 0.0795 31. (0.00074) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4972 -0.0531 0.8611 -0.0920 0.0000 0.0000 32. (0.00059) RY*( 3) H 4 s( 66.64%)p 0.50( 33.36%) 0.0044 0.8163 0.1792 0.0083 -0.1035 -0.0048 0.5354 0.0633 33. (0.00000) RY*( 4) H 4 s( 2.75%)p35.39( 97.25%) 34. (0.00000) RY*( 5) H 4 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 6) H 4 s( 0.01%)p 1.00( 99.99%) 36. (0.00000) RY*( 7) H 4 s( 0.91%)p99.99( 99.09%) 37. (0.00000) BD*( 1) N 1 - H 2 ( 31.02%) 0.5569* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) ( 68.98%) -0.8306* H 2 s( 99.89%)p 0.00( 0.11%) 38. (0.00000) BD*( 1) N 1 - H 3 ( 31.02%) 0.5569* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) ( 68.98%) -0.8306* H 3 s( 99.89%)p 0.00( 0.11%) 39. (0.00000) BD*( 1) N 1 - H 4 ( 31.02%) 0.5569* N 1 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.09%) ( 68.98%) -0.8306* H 4 s( 99.89%)p 0.00( 0.11%) 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 2 113.7 90.0 109.1 90.0 4.6 -- -- -- 2. BD ( 1) N 1 - H 3 113.7 210.0 109.1 210.0 4.6 -- -- -- 3. BD ( 1) N 1 - H 4 113.7 330.0 109.1 330.0 4.6 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 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 1.40 1.56 0.042 5. LP ( 1) N 1 / 23. RY*( 1) H 3 1.40 1.56 0.042 5. LP ( 1) N 1 / 30. RY*( 1) H 4 1.40 1.56 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99869 -0.60237 2. BD ( 1) N 1 - H 3 1.99869 -0.60237 3. BD ( 1) N 1 - H 4 1.99869 -0.60237 4. CR ( 1) N 1 1.99982 -14.16618 5. LP ( 1) N 1 1.99548 -0.32521 16(v),23(v),30(v) 6. RY*( 1) N 1 0.00000 1.19850 7. RY*( 2) N 1 0.00000 3.77277 8. RY*( 3) N 1 0.00000 0.77177 9. RY*( 4) N 1 0.00000 0.77177 10. RY*( 5) N 1 0.00000 0.73822 11. RY*( 6) N 1 0.00000 2.40754 12. RY*( 7) N 1 0.00000 2.36679 13. RY*( 8) N 1 0.00000 2.36656 14. RY*( 9) N 1 0.00000 2.40777 15. RY*( 10) N 1 0.00000 2.12519 16. RY*( 1) H 2 0.00155 1.23942 17. RY*( 2) H 2 0.00074 1.32966 18. RY*( 3) H 2 0.00059 1.00967 19. RY*( 4) H 2 0.00000 1.82362 20. RY*( 5) H 2 0.00000 5.82569 21. RY*( 6) H 2 0.00000 5.60904 22. RY*( 7) H 2 0.00000 5.45756 23. RY*( 1) H 3 0.00155 1.23942 24. RY*( 2) H 3 0.00074 1.32966 25. RY*( 3) H 3 0.00059 1.00967 26. RY*( 4) H 3 0.00000 1.82370 27. RY*( 5) H 3 0.00000 5.66366 28. RY*( 6) H 3 0.00000 5.77099 29. RY*( 7) H 3 0.00000 5.45756 30. RY*( 1) H 4 0.00155 1.23942 31. RY*( 2) H 4 0.00074 1.32966 32. RY*( 3) H 4 0.00059 1.00967 33. RY*( 4) H 4 0.00000 1.82370 34. RY*( 5) H 4 0.00000 5.66366 35. RY*( 6) H 4 0.00000 5.77099 36. RY*( 7) H 4 0.00000 5.45756 37. BD*( 1) N 1 - H 2 0.00000 0.48275 38. BD*( 1) N 1 - H 3 0.00000 0.48275 39. BD*( 1) N 1 - H 4 0.00000 0.48275 ------------------------------- Total Lewis 9.99138 ( 99.9138%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00862 ( 0.0862%) ------------------------------- 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 --- -0.0010 0.0011 0.0013 60.2106 60.2106 60.8831 Low frequencies --- 1118.6377 1690.0153 1690.0153 Diagonal vibrational polarizability: 0.0945606 0.0945613 2.3132625 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 A1 E E Frequencies -- 1118.6377 1690.0153 1690.0153 Red. masses -- 1.1780 1.0632 1.0632 Frc consts -- 0.8685 1.7891 1.7891 IR Inten -- 107.3864 9.9341 9.9342 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.22 -0.53 0.76 0.00 0.00 0.00 0.15 0.27 3 1 0.19 0.11 -0.53 0.08 -0.39 0.23 0.39 -0.53 -0.13 4 1 -0.19 0.11 -0.53 0.08 0.39 -0.23 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3451.6496 3571.6328 3571.6328 Red. masses -- 1.0287 1.0873 1.0873 Frc consts -- 7.2211 8.1723 8.1723 IR Inten -- 1.7003 0.4548 0.4548 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.19 0.02 0.00 0.00 0.00 -0.75 0.32 3 1 -0.47 -0.27 -0.19 -0.56 -0.33 -0.28 -0.33 -0.17 -0.16 4 1 0.47 -0.27 -0.19 -0.56 0.33 0.28 0.33 -0.17 -0.16 ------------------- - 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 -- 6.18688 6.18688 9.39752 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 13.99960 13.99960 9.21666 Rotational constants (GHZ): 291.70465 291.70465 192.04433 Zero-point vibrational energy 90279.7 (Joules/Mol) 21.57736 (Kcal/Mol) Vibrational temperatures: 1609.47 2431.55 2431.55 4966.15 5138.78 (Kelvin) 5138.78 Zero-point correction= 0.034386 (Hartree/Particle) Thermal correction to Energy= 0.037246 Thermal correction to Enthalpy= 0.038190 Thermal correction to Gibbs Free Energy= 0.016345 Sum of electronic and zero-point Energies= -56.526072 Sum of electronic and thermal Energies= -56.523212 Sum of electronic and thermal Enthalpies= -56.522268 Sum of electronic and thermal Free Energies= -56.544113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.372 6.302 45.976 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.467 Vibrational 21.595 0.340 0.068 Q Log10(Q) Ln(Q) Total Bot 0.303229D-07 -7.518229 -17.311362 Total V=0 0.198640D+09 8.298068 19.107007 Vib (Bot) 0.153434D-15 -15.814077 -36.413259 Vib (V=0) 0.100512D+01 0.002219 0.005110 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.715655D+02 1.854703 4.270613 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000248625 2 1 0.000000000 0.000250848 -0.000082875 3 1 0.000217241 -0.000125424 -0.000082875 4 1 -0.000217241 -0.000125424 -0.000082875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250848 RMS 0.000150331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263007 RMS 0.000173349 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 0.44566 R2 -0.00223 0.44566 R3 -0.00223 -0.00223 0.44566 A1 0.00900 0.00900 -0.00689 0.05196 A2 0.02176 -0.00149 0.02432 -0.03997 0.14263 A3 -0.00149 0.02176 0.02432 -0.03997 -0.02003 D1 -0.01771 -0.01771 -0.01105 -0.02670 -0.00289 A3 D1 A3 0.14263 D1 -0.00289 0.03169 ITU= 0 Eigenvalues --- 0.04790 0.15092 0.16078 0.44644 0.44977 Eigenvalues --- 0.45009 Angle between quadratic step and forces= 2.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037656 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.26D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92526 -0.00026 0.00000 -0.00059 -0.00059 1.92467 R2 1.92526 -0.00026 0.00000 -0.00059 -0.00059 1.92467 R3 1.92526 -0.00026 0.00000 -0.00059 -0.00059 1.92467 A1 1.83156 -0.00001 0.00000 -0.00004 -0.00004 1.83152 A2 1.83156 -0.00003 0.00000 -0.00004 -0.00004 1.83152 A3 1.83156 -0.00003 0.00000 -0.00004 -0.00004 1.83152 D1 -1.92557 0.00003 0.00000 0.00008 0.00008 -1.92549 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-2.354686D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0188 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.0188 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.0188 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 104.9406 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.9406 -DE/DX = 0.0 ! ! A3 A(3,1,4) 104.9406 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -110.3269 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,2p)|H3N1|MMO116|27- Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,2p) Freq||NH3 Optimisation||0,1|N,0.,0.,-0.1122978752|H,-0.000000 0006,-0.9329420275,0.2970740113|H,-0.8079514957,0.4664710143,0.2970740 113|H,0.8079514964,0.4664710132,0.2970740113||Version=EM64W-G09RevD.01 |State=1-A1|HF=-56.5604578|RMSD=1.781e-010|RMSF=1.503e-004|ZeroPoint=0 .0343857|Thermal=0.0372459|Dipole=0.,0.,0.6822902|DipoleDeriv=-0.27890 07,0.,0.,0.,-0.2789019,0.0000012,0.,0.000001,-0.4669054,0.14576,0.,0., 0.,0.0401747,0.0902147,0.,0.1764145,0.1556352,0.0665707,0.0457201,0.07 81287,0.0457199,0.1193636,-0.0451076,0.1527798,-0.0882075,0.1556352,0. 0665707,-0.0457201,-0.0781287,-0.0457199,0.1193636,-0.0451076,-0.15277 98,-0.0882075,0.1556352|Polar=10.5190632,0.,10.5190558,0.,0.0000069,7. 4450326|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.61754826,0.,0.61754833,0. ,-0.00000007,0.24147777,-0.05876788,0.,0.,0.05925535,0.,-0.35293108,0. 12125744,0.,0.39006540,0.,0.18055647,-0.08049261,0.,-0.14363017,0.0797 4264,-0.27939023,0.12737633,0.10501203,-0.00024373,-0.00253306,0.00225 718,0.30736289,0.12737638,-0.13230865,-0.06062870,0.03427019,-0.018567 17,-0.01846315,-0.14324495,0.14195787,0.15636647,-0.09027821,-0.080492 59,-0.01486097,0.01118635,0.00037498,-0.12438737,0.07181508,0.07974264 ,-0.27939023,-0.12737633,-0.10501203,-0.00024373,0.00253306,-0.0022571 8,-0.02772889,-0.01840163,-0.01711815,0.30736289,-0.12737638,-0.132308 65,-0.06062870,-0.03427019,-0.01856717,-0.01846315,0.01840163,0.008917 99,0.00727680,0.14324495,0.14195787,-0.15636647,-0.09027821,-0.0804925 9,0.01486097,0.01118635,0.00037498,0.01711815,0.00727680,0.00037498,0. 12438737,0.07181508,0.07974264||0.,0.,-0.00024862,0.,-0.00025085,0.000 08287,-0.00021724,0.00012542,0.00008287,0.00021724,0.00012542,0.000082 87|||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 10:13:05 2017.