Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ljk16\2nd year labs\Inorganic comp lab\nh3_2_freq_ljk2 7.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; --------------------- NH3 Frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11922 H 0. 0.93709 -0.27819 H -0.81155 -0.46855 -0.27819 H 0.81155 -0.46855 -0.27819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.119224 2 1 0 0.000000 0.937092 -0.278190 3 1 0 -0.811546 -0.468546 -0.278190 4 1 0 0.811546 -0.468546 -0.278190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017880 0.000000 3 H 1.017880 1.623091 0.000000 4 H 1.017880 1.623091 1.623092 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 0.119224 2 1 0 0.000000 0.937092 -0.278190 3 1 0 -0.811545 -0.468546 -0.278190 4 1 0 0.811545 -0.468546 -0.278190 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7831230 293.7831230 190.3471320 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8956098462 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= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. 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) = -56.5577686079 A.U. after 10 cycles NFock= 10 Conv=0.76D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=969307. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.72D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.58D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.57D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.55D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.57D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30565 -0.84470 -0.45032 -0.45032 -0.25318 Alpha virt. eigenvalues -- 0.07988 0.16926 0.16926 0.67850 0.67850 Alpha virt. eigenvalues -- 0.71437 0.87561 0.87561 0.88563 1.13375 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83056 2.09385 2.24235 Alpha virt. eigenvalues -- 2.24235 2.34651 2.34651 2.79271 2.95087 Alpha virt. eigenvalues -- 2.95087 3.19878 3.42910 3.42910 3.90468 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30565 -0.84470 -0.45032 -0.45032 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41530 0.00000 0.00000 0.16190 3 2PX 0.00000 0.00000 0.47880 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47880 0.00000 5 2PZ -0.00146 -0.10803 0.00000 0.00000 0.55314 6 3S 0.00385 0.41229 0.00000 0.00000 0.35249 7 3PX 0.00000 0.00000 0.23042 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23042 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 0.00000 -0.01178 0.00275 11 4YY -0.00795 -0.00785 0.00000 0.01178 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01361 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02982 0.00000 16 2 H 1S 0.00011 0.14705 0.00000 0.28242 -0.06579 17 2S -0.00042 0.02020 0.00000 0.20976 -0.06991 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00522 0.00000 0.00687 0.01564 21 3 H 1S 0.00011 0.14705 -0.24459 -0.14121 -0.06579 22 2S -0.00042 0.02020 -0.18165 -0.10488 -0.06991 23 3PX -0.00021 0.01588 -0.00203 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00522 -0.00595 -0.00344 0.01564 26 4 H 1S 0.00011 0.14705 0.24459 -0.14121 -0.06579 27 2S -0.00042 0.02020 0.18165 -0.10488 -0.06991 28 3PX 0.00021 -0.01588 -0.00203 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00522 0.00595 -0.00344 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07988 0.16926 0.16926 0.67850 0.67850 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16737 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41594 0.00000 -0.34640 4 2PY 0.00000 -0.41594 0.00000 -0.34640 0.00000 5 2PZ -0.19603 0.00000 0.00000 0.00000 0.00000 6 3S 1.81085 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00240 0.00000 1.08798 8 3PY 0.00000 -1.00240 0.00000 1.08798 0.00000 9 3PZ -0.47377 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00623 0.00000 0.11799 0.00000 11 4YY -0.04056 0.00623 0.00000 -0.11799 0.00000 12 4ZZ -0.03141 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00719 0.00000 0.13624 14 4XZ 0.00000 0.00000 -0.01449 0.00000 0.08629 15 4YZ 0.00000 0.01449 0.00000 0.08629 0.00000 16 2 H 1S -0.05312 0.10310 0.00000 -0.77127 0.00000 17 2S -0.91780 1.63220 0.00000 0.15024 0.00000 18 3PX 0.00000 0.00000 0.00805 0.00000 0.05410 19 3PY -0.00815 0.00013 0.00000 0.00831 0.00000 20 3PZ 0.00265 -0.00538 0.00000 0.01597 0.00000 21 3 H 1S -0.05312 -0.05155 0.08929 0.38564 0.66794 22 2S -0.91780 -0.81610 1.41353 -0.07512 -0.13011 23 3PX 0.00706 0.00354 0.00192 -0.01983 0.01976 24 3PY 0.00408 -0.00601 -0.00354 0.04265 -0.01983 25 3PZ 0.00265 0.00269 -0.00466 -0.00798 -0.01383 26 4 H 1S -0.05312 -0.05155 -0.08929 0.38564 -0.66794 27 2S -0.91780 -0.81610 -1.41353 -0.07512 0.13011 28 3PX -0.00706 -0.00354 0.00192 0.01983 0.01976 29 3PY 0.00408 -0.00601 0.00354 0.04265 0.01983 30 3PZ 0.00265 0.00269 0.00466 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87561 0.87561 0.88563 1.13375 1 1 N 1S 0.01152 0.00000 0.00000 0.06788 -0.07922 2 2S -0.12806 0.00000 0.00000 -0.67784 -1.49882 3 2PX 0.00000 0.00000 -0.88741 0.00000 0.00000 4 2PY 0.00000 0.88741 0.00000 0.00000 0.00000 5 2PZ -0.96688 0.00000 0.00000 0.07983 0.15965 6 3S -0.16743 0.00000 0.00000 1.06770 3.94966 7 3PX 0.00000 0.00000 1.54924 0.00000 0.00000 8 3PY 0.00000 -1.54924 0.00000 0.00000 0.00000 9 3PZ 1.13538 0.00000 0.00000 0.05463 -0.74738 10 4XX -0.08156 0.14610 0.00000 0.05902 -0.37782 11 4YY -0.08156 -0.14610 0.00000 0.05902 -0.37782 12 4ZZ -0.04339 0.00000 0.00000 -0.21492 -0.04250 13 4XY 0.00000 0.00000 -0.16871 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12875 0.00000 0.00000 15 4YZ 0.00000 0.12875 0.00000 0.00000 0.00000 16 2 H 1S 0.00355 -0.46190 0.00000 0.64627 -0.30288 17 2S 0.20532 1.58499 0.00000 -0.58620 -0.77987 18 3PX 0.00000 0.00000 -0.03639 0.00000 0.00000 19 3PY -0.05280 -0.14795 0.00000 0.11200 -0.01880 20 3PZ 0.00868 0.07700 0.00000 0.01076 -0.08700 21 3 H 1S 0.00355 0.23095 -0.40001 0.64627 -0.30288 22 2S 0.20532 -0.79249 1.37264 -0.58620 -0.77987 23 3PX 0.04573 -0.07982 0.10187 -0.09699 0.01628 24 3PY 0.02640 -0.00970 0.07982 -0.05600 0.00940 25 3PZ 0.00868 -0.03850 0.06668 0.01076 -0.08700 26 4 H 1S 0.00355 0.23095 0.40001 0.64627 -0.30288 27 2S 0.20532 -0.79249 -1.37264 -0.58620 -0.77987 28 3PX -0.04573 0.07982 0.10187 0.09699 -0.01628 29 3PY 0.02640 -0.00970 -0.07982 -0.05600 0.00940 30 3PZ 0.00868 -0.03850 -0.06668 0.01076 -0.08700 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41878 1.41878 1.83056 2.09385 2.24235 1 1 N 1S 0.00000 0.00000 -0.06531 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65060 0.00000 0.00000 3 2PX 0.01936 0.00000 0.00000 0.00000 -0.15867 4 2PY 0.00000 0.01936 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01937 0.00000 0.00000 6 3S 0.00000 0.00000 1.93023 0.00000 0.00000 7 3PX 0.15544 0.00000 0.00000 0.00000 0.69193 8 3PY 0.00000 0.15544 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68233 0.00000 0.00000 10 4XX 0.00000 -0.35770 0.25681 0.00000 0.00000 11 4YY 0.00000 0.35770 0.25681 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87789 0.00000 0.00000 13 4XY -0.41304 0.00000 0.00000 0.00000 -0.44893 14 4XZ 0.51784 0.00000 0.00000 0.00000 -0.22601 15 4YZ 0.00000 0.51784 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07434 -0.47194 0.00000 0.00000 17 2S 0.00000 -0.02768 -0.28026 0.00000 0.00000 18 3PX -0.27503 0.00000 0.00000 0.58771 -0.34582 19 3PY 0.00000 0.10267 0.00652 0.00000 0.00000 20 3PZ 0.00000 0.26980 0.22797 0.00000 0.00000 21 3 H 1S 0.06438 0.03717 -0.47194 0.00000 0.45298 22 2S 0.02397 0.01384 -0.28026 0.00000 0.00472 23 3PX 0.00825 0.16355 -0.00565 -0.29386 -0.44023 24 3PY 0.16355 -0.18061 -0.00326 0.50897 -0.05451 25 3PZ -0.23365 -0.13490 0.22797 0.00000 0.30746 26 4 H 1S -0.06438 0.03717 -0.47194 0.00000 -0.45298 27 2S -0.02397 0.01384 -0.28026 0.00000 -0.00472 28 3PX 0.00825 -0.16355 0.00565 -0.29386 -0.44023 29 3PY -0.16355 -0.18061 -0.00326 -0.50897 0.05451 30 3PZ 0.23365 -0.13490 0.22797 0.00000 -0.30746 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24235 2.34651 2.34651 2.79271 2.95087 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15529 0.00000 3 2PX 0.00000 0.00000 0.17580 0.00000 0.00000 4 2PY -0.15867 0.17580 0.00000 0.00000 -0.03639 5 2PZ 0.00000 0.00000 0.00000 -0.10008 0.00000 6 3S 0.00000 0.00000 0.00000 0.40948 0.00000 7 3PX 0.00000 0.00000 0.06115 0.00000 0.00000 8 3PY 0.69193 0.06115 0.00000 0.00000 0.37313 9 3PZ 0.00000 0.00000 0.00000 -0.50874 0.00000 10 4XX -0.38878 0.34885 0.00000 -0.29378 0.65728 11 4YY 0.38878 -0.34885 0.00000 -0.29378 -0.65728 12 4ZZ 0.00000 0.00000 0.00000 0.76687 0.00000 13 4XY 0.00000 0.00000 0.40282 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.58981 0.00000 0.00000 15 4YZ -0.22601 0.58981 0.00000 0.00000 -0.56654 16 2 H 1S -0.52305 0.34231 0.00000 -0.07343 -0.00833 17 2S -0.00545 -0.27315 0.00000 -0.12524 -0.15543 18 3PX 0.00000 0.00000 -0.30556 0.00000 0.00000 19 3PY -0.47170 0.03895 0.00000 0.30780 0.10078 20 3PZ -0.35503 -0.58798 0.00000 0.56273 0.38696 21 3 H 1S 0.26153 -0.17116 -0.29645 -0.07343 0.00416 22 2S 0.00273 0.13657 0.23655 -0.12524 0.07772 23 3PX -0.05451 0.14918 -0.04718 -0.26656 0.38698 24 3PY -0.37729 -0.21944 0.14918 -0.15390 -0.56949 25 3PZ 0.17751 0.29399 0.50920 0.56273 -0.19348 26 4 H 1S 0.26153 -0.17116 0.29645 -0.07343 0.00416 27 2S 0.00273 0.13657 -0.23655 -0.12524 0.07772 28 3PX 0.05451 -0.14918 -0.04718 0.26656 -0.38698 29 3PY -0.37729 -0.21944 -0.14918 -0.15390 -0.56949 30 3PZ 0.17751 0.29399 -0.50920 0.56273 -0.19348 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95087 3.19878 3.42910 3.42910 3.90468 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43096 2 2S 0.00000 0.72612 0.00000 0.00000 0.89654 3 2PX 0.03639 0.00000 0.84086 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84086 0.00000 5 2PZ 0.00000 -0.41204 0.00000 0.00000 0.39029 6 3S 0.00000 2.02308 0.00000 0.00000 2.57011 7 3PX -0.37313 0.00000 0.98055 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98055 0.00000 9 3PZ 0.00000 -0.40231 0.00000 0.00000 -0.18351 10 4XX 0.00000 -0.11255 0.00000 -0.82266 -1.76474 11 4YY 0.00000 -0.11255 0.00000 0.82266 -1.76474 12 4ZZ 0.00000 -0.69950 0.00000 0.00000 -1.34709 13 4XY -0.75896 0.00000 -0.94992 0.00000 0.00000 14 4XZ 0.56654 0.00000 -0.88991 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88991 0.00000 16 2 H 1S 0.00000 -0.41689 0.00000 -1.04175 0.42457 17 2S 0.00000 -0.45541 0.00000 -0.64737 -0.38190 18 3PX 0.79291 0.00000 -0.08434 0.00000 0.00000 19 3PY 0.00000 0.66577 0.00000 1.10910 -0.43638 20 3PZ 0.00000 -0.28786 0.00000 -0.46429 0.25290 21 3 H 1S -0.00721 -0.41689 0.90218 0.52087 0.42457 22 2S -0.13461 -0.45541 0.56064 0.32369 -0.38190 23 3PX 0.12264 -0.57658 0.81074 0.51678 0.37791 24 3PY -0.38698 -0.33289 0.51678 0.21402 0.21819 25 3PZ 0.33512 -0.28786 0.40208 0.23214 0.25290 26 4 H 1S 0.00721 -0.41689 -0.90218 0.52087 0.42457 27 2S 0.13461 -0.45541 -0.56064 0.32369 -0.38190 28 3PX 0.12264 0.57658 0.81074 -0.51678 -0.37791 29 3PY 0.38698 -0.33289 -0.51678 0.21402 0.21819 30 3PZ -0.33512 -0.28786 -0.40208 0.23214 0.25290 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39976 3 2PX 0.00000 0.00000 0.45849 4 2PY 0.00000 0.00000 0.00000 0.45849 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63526 6 3S -0.21143 0.45685 0.00000 0.00000 0.30086 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51114 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00477 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00477 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04861 0.10084 0.00000 0.27045 -0.10455 17 2S 0.00178 -0.00589 0.00000 0.20086 -0.08170 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04861 0.10084 -0.23421 -0.13522 -0.10455 22 2S 0.00178 -0.00589 -0.17395 -0.10043 -0.08170 23 3PX -0.00621 0.01200 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04861 0.10084 0.23421 -0.13522 -0.10455 27 2S 0.00178 -0.00589 0.17395 -0.10043 -0.08170 28 3PX 0.00621 -0.01200 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58850 7 3PX 0.00000 0.10619 8 3PY 0.00000 0.00000 0.10619 9 3PZ 0.27933 0.00000 0.00000 0.41439 10 4XX -0.00460 0.00000 -0.00543 0.00325 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00325 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07488 0.00000 0.13015 -0.07374 -0.00933 17 2S -0.03263 0.00000 0.09666 -0.06523 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01532 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07488 -0.11271 -0.06508 -0.07374 0.00065 22 2S -0.03263 -0.08371 -0.04833 -0.06523 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07488 0.11271 -0.06508 -0.07374 0.00065 27 2S -0.03263 0.08371 -0.04833 -0.06523 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00666 0.01459 0.00842 22 2S -0.00317 0.00483 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00020 26 4 H 1S -0.00600 0.00180 -0.00666 -0.01459 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00020 16 17 18 19 20 16 2 H 1S 0.21143 17 2S 0.13362 0.09859 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21143 22 2S 0.13362 0.09859 23 3PX 0.00861 0.00372 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00663 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21143 27 2S 0.13362 0.09859 28 3PX -0.00861 -0.00372 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39976 3 2PX 0.00000 0.00000 0.45849 4 2PY 0.00000 0.00000 0.00000 0.45849 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63526 6 3S -0.03634 0.35429 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02605 0.00000 0.08076 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03603 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00165 0.02605 0.06057 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 26 4 H 1S -0.00165 0.02605 0.06057 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58850 7 3PX 0.00000 0.10619 8 3PY 0.00000 0.00000 0.10619 9 3PZ 0.00000 0.00000 0.00000 0.41439 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03037 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02293 0.00000 0.04785 0.01370 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03037 0.04973 0.01658 0.01593 0.00025 22 2S -0.02293 0.03589 0.01196 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03037 0.04973 0.01658 0.01593 0.00025 27 2S -0.02293 0.03589 0.01196 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21143 17 2S 0.08796 0.09859 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21143 22 2S 0.08796 0.09859 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21143 27 2S 0.08796 0.09859 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79168 3 2PX 0.75600 4 2PY 0.75600 5 2PZ 0.96723 6 3S 0.90988 7 3PX 0.39487 8 3PY 0.39487 9 3PZ 0.77850 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51683 17 2S 0.21965 18 3PX 0.00449 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51683 22 2S 0.21965 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51683 27 2S 0.21965 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703015 0.338008 0.338008 0.338008 2 H 0.338008 0.487728 -0.032374 -0.032374 3 H 0.338008 -0.032374 0.487728 -0.032374 4 H 0.338008 -0.032374 -0.032374 0.487728 Mulliken charges: 1 1 N -0.717039 2 H 0.239013 3 H 0.239013 4 H 0.239013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391162 2 H 0.130387 3 H 0.130387 4 H 0.130387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7222 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7686 ZZZ= -1.6143 XYY= 0.0000 XXY= -0.7686 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7149 YYYY= -9.7149 ZZZZ= -9.7124 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3114 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2383 XXZZ= -3.2732 YYZZ= -3.2732 XXYZ= 0.3114 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189560984624D+01 E-N=-1.556709997491D+02 KE= 5.604628410031D+01 Symmetry A' KE= 5.342587593767D+01 Symmetry A" KE= 2.620408162639D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305652 21.960782 2 (A1)--O -0.844699 1.812599 3 (E)--O -0.450323 1.310204 4 (E)--O -0.450323 1.310204 5 (A1)--O -0.253179 1.629353 6 (A1)--V 0.079876 1.024045 7 (E)--V 0.169258 1.054975 8 (E)--V 0.169258 1.054975 9 (E)--V 0.678497 1.653190 10 (E)--V 0.678497 1.653190 11 (A1)--V 0.714370 2.707851 12 (E)--V 0.875606 2.900641 13 (E)--V 0.875606 2.900641 14 (A1)--V 0.885635 2.592356 15 (A1)--V 1.133745 2.048024 16 (E)--V 1.418779 2.413242 17 (E)--V 1.418779 2.413242 18 (A1)--V 1.830565 2.869919 19 (A2)--V 2.093848 2.922740 20 (E)--V 2.242346 3.247998 21 (E)--V 2.242346 3.247998 22 (E)--V 2.346513 3.393238 23 (E)--V 2.346513 3.393238 24 (A1)--V 2.792715 3.726980 25 (E)--V 2.950867 3.924722 26 (E)--V 2.950867 3.924722 27 (A1)--V 3.198780 5.752637 28 (E)--V 3.429099 5.352567 29 (E)--V 3.429099 5.352567 30 (A1)--V 3.904677 8.821079 Total kinetic energy from orbitals= 5.604628410031D+01 Exact polarizability: 9.825 0.000 9.825 0.000 0.000 6.067 Approx polarizability: 11.919 0.000 11.919 0.000 0.000 7.116 ******************************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 Frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16803 2 N 1 S Val( 2S) 1.53295 -0.57731 3 N 1 S Ryd( 3S) 0.00043 1.20849 4 N 1 S Ryd( 4S) 0.00000 3.73001 5 N 1 px Val( 2p) 1.37252 -0.16295 6 N 1 px Ryd( 3p) 0.00158 0.77566 7 N 1 py Val( 2p) 1.37252 -0.16295 8 N 1 py Ryd( 3p) 0.00158 0.77566 9 N 1 pz Val( 2p) 1.83299 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73497 11 N 1 dxy Ryd( 3d) 0.00016 2.41130 12 N 1 dxz Ryd( 3d) 0.00163 2.29444 13 N 1 dyz Ryd( 3d) 0.00163 2.29444 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41130 15 N 1 dz2 Ryd( 3d) 0.00194 2.07977 16 H 2 S Val( 1S) 0.62251 0.13605 17 H 2 S Ryd( 2S) 0.00093 0.57858 18 H 2 px Ryd( 2p) 0.00034 2.31987 19 H 2 py Ryd( 2p) 0.00053 2.93352 20 H 2 pz Ryd( 2p) 0.00066 2.40567 21 H 3 S Val( 1S) 0.62251 0.13605 22 H 3 S Ryd( 2S) 0.00093 0.57858 23 H 3 px Ryd( 2p) 0.00048 2.78011 24 H 3 py Ryd( 2p) 0.00039 2.47328 25 H 3 pz Ryd( 2p) 0.00066 2.40567 26 H 4 S Val( 1S) 0.62251 0.13605 27 H 4 S Ryd( 2S) 0.00093 0.57858 28 H 4 px Ryd( 2p) 0.00048 2.78011 29 H 4 py Ryd( 2p) 0.00039 2.47328 30 H 4 pz Ryd( 2p) 0.00066 2.40567 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12510 1.99982 6.11099 0.01429 8.12510 H 2 0.37503 0.00000 0.62251 0.00246 0.62497 H 3 0.37503 0.00000 0.62251 0.00246 0.62497 H 4 0.37503 0.00000 0.62251 0.00246 0.62497 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2909 0.0051 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2909 0.0051 0.0075 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2909 0.0051 -0.0075 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.37%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 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 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0017 -0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.0000 0.1502 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1300 -0.0751 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1300 -0.0751 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 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 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60421 2. BD ( 1) N 1 - H 3 1.99909 -0.60421 3. BD ( 1) N 1 - H 4 1.99909 -0.60421 4. CR ( 1) N 1 1.99982 -14.16762 5. LP ( 1) N 1 1.99721 -0.31754 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20813 7. RY*( 2) N 1 0.00000 3.73001 8. RY*( 3) N 1 0.00000 0.77339 9. RY*( 4) N 1 0.00000 0.77339 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40927 12. RY*( 7) N 1 0.00000 2.29077 13. RY*( 8) N 1 0.00000 2.29054 14. RY*( 9) N 1 0.00000 2.40949 15. RY*( 10) N 1 0.00000 2.08119 16. RY*( 1) H 2 0.00112 1.11325 17. RY*( 2) H 2 0.00045 1.84852 18. RY*( 3) H 2 0.00034 2.31987 19. RY*( 4) H 2 0.00000 2.94737 20. RY*( 1) H 3 0.00112 1.11325 21. RY*( 2) H 3 0.00045 1.84852 22. RY*( 3) H 3 0.00034 2.31987 23. RY*( 4) H 3 0.00000 2.94737 24. RY*( 1) H 4 0.00112 1.11325 25. RY*( 2) H 4 0.00045 1.84852 26. RY*( 3) H 4 0.00034 2.31987 27. RY*( 4) H 4 0.00000 2.94737 28. BD*( 1) N 1 - H 2 0.00000 0.48635 29. BD*( 1) N 1 - H 3 0.00000 0.48635 30. BD*( 1) N 1 - H 4 0.00000 0.48635 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -34.7257 -34.7136 -21.3130 -0.0033 0.0071 0.0474 Low frequencies --- 1089.3593 1694.0550 1694.0553 Diagonal vibrational polarizability: 0.1277205 0.1277216 3.3013822 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 -- 1089.3593 1694.0550 1694.0553 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7998 1.7998 IR Inten -- 145.4765 13.5603 13.5605 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3462.1029 3590.5864 3590.5865 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2544 8.2670 8.2670 IR Inten -- 1.0566 0.2687 0.2687 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.55 0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.47 0.27 0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 -0.47 0.27 0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 ------------------- - 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 -- 6.14311 6.14311 9.48132 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) 14.09935 14.09935 9.13521 Rotational constants (GHZ): 293.78312 293.78312 190.34713 Zero-point vibrational energy 90442.1 (Joules/Mol) 21.61619 (Kcal/Mol) Vibrational temperatures: 1567.34 2437.36 2437.36 4981.19 5166.05 (Kelvin) 5166.05 Zero-point correction= 0.034448 (Hartree/Particle) Thermal correction to Energy= 0.037311 Thermal correction to Enthalpy= 0.038255 Thermal correction to Gibbs Free Energy= 0.016409 Sum of electronic and zero-point Energies= -56.523321 Sum of electronic and thermal Energies= -56.520458 Sum of electronic and thermal Enthalpies= -56.519514 Sum of electronic and thermal Free Energies= -56.541360 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.413 6.326 45.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.462 Vibrational 21.635 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.283431D-07 -7.547552 -17.378881 Total V=0 0.198247D+09 8.297207 19.105024 Vib (Bot) 0.143799D-15 -15.842245 -36.478117 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713752D+02 1.853548 4.267951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000061960 2 1 0.000000000 0.000069981 -0.000020653 3 1 -0.000060605 -0.000034991 -0.000020653 4 1 0.000060605 -0.000034991 -0.000020653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069981 RMS 0.000040631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.63173 Y1 0.00000 0.63173 Z1 0.00000 0.00000 0.22821 X2 -0.06036 0.00000 0.00000 0.05982 Y2 0.00000 -0.36079 0.11902 0.00000 0.39675 Z2 0.00000 0.17867 -0.07607 0.00000 -0.14170 X3 -0.28568 -0.13009 -0.10307 0.00027 0.00278 Y3 -0.13009 -0.13547 -0.05951 -0.03439 -0.01798 Z3 -0.15473 -0.08933 -0.07607 0.01480 0.01134 X4 -0.28568 0.13009 0.10307 0.00027 -0.00278 Y4 0.13009 -0.13547 -0.05951 0.03439 -0.01798 Z4 0.15473 -0.08933 -0.07607 -0.01480 0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07585 X3 -0.00242 0.31252 Y3 -0.01848 0.14589 0.14405 Z3 0.00011 0.12272 0.07085 0.07585 X4 0.00242 -0.02711 0.01859 0.01722 0.31252 Y4 -0.01848 -0.01859 0.00940 0.00714 -0.14589 Z4 0.00011 -0.01722 0.00714 0.00011 -0.12272 Y4 Z4 Y4 0.14405 Z4 0.07085 0.07585 ITU= 0 Eigenvalues --- 0.09780 0.13743 0.13743 0.55458 0.86416 Eigenvalues --- 0.86416 Angle between quadratic step and forces= 29.19 degrees. ClnCor: largest displacement from symmetrization is 1.63D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.55D-16 for atom 4. TrRot= 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.22530 0.00006 0.00000 0.00000 0.00001 0.22531 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77085 0.00007 0.00000 0.00017 0.00017 1.77102 Z2 -0.52570 -0.00002 0.00000 0.00000 0.00000 -0.52570 X3 -1.53360 -0.00006 0.00000 -0.00015 -0.00015 -1.53374 Y3 -0.88542 -0.00003 0.00000 -0.00008 -0.00008 -0.88551 Z3 -0.52570 -0.00002 0.00000 0.00000 0.00000 -0.52570 X4 1.53360 0.00006 0.00000 0.00015 0.00015 1.53374 Y4 -0.88542 -0.00003 0.00000 -0.00008 -0.00008 -0.88551 Z4 -0.52570 -0.00002 0.00000 0.00000 0.00000 -0.52570 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.792493D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d,p)|H3N1|LJK16|23-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH 3 Frequency and MOs||0,1|N,0.,0.,0.119224|H,-0.0000002612,0.937092,-0. 27819|H,-0.8115453471,-0.4685462262,-0.27819|H,0.8115456083,-0.4685457 738,-0.27819||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577686|RMSD= 7.599e-010|RMSF=4.063e-005|ZeroPoint=0.0344476|Thermal=0.0373105|Dipol e=0.,0.,-0.7264696|DipoleDeriv=-0.3089494,0.,0.,0.,-0.3089555,-0.00000 42,0.,0.0000011,-0.5555817,0.1613466,0.,0.,0.,0.0446229,0.0937753,0.,0 .1861367,0.1851901,0.0738026,-0.0505417,-0.0812117,-0.0505423,0.132166 ,-0.0468866,-0.1611998,-0.0930687,0.1851929,0.0738026,0.0505416,0.0812 117,0.0505423,0.132166,-0.0468866,0.1611998,-0.0930686,0.1851929|Polar =9.8246719,0.,9.8246233,0.,0.000025,6.06703|PG=C03V [C3(N1),3SGV(H1)]| NImag=0||0.63173318,0.,0.63173293,0.,-0.00000180,0.22820670,-0.0603637 6,0.00000008,-0.00000003,0.05982282,0.00000008,-0.36079117,0.11901901, -0.00000009,0.39675113,-0.00000005,0.17866777,-0.07606938,0.00000004,- 0.14170001,0.07584766,-0.28568444,-0.13008884,-0.10307289,0.00027067,0 .00278109,-0.00242388,0.31251897,-0.13008907,-0.13547082,-0.05950908,- 0.03439246,-0.01798019,-0.01848367,0.14589428,0.14405498,-0.15473034,- 0.08933348,-0.07606902,0.01479538,0.01134098,0.00011086,0.12271579,0.0 7085004,0.07584766,-0.28568459,0.13008875,0.10307293,0.00027065,-0.002 78108,0.00242389,-0.02710560,0.01858676,0.01721927,0.31251914,0.130088 98,-0.13547067,-0.05950902,0.03439247,-0.01798017,-0.01848367,-0.01858 678,0.00939608,0.00714270,-0.14589419,0.14405482,0.15473039,-0.0893333 9,-0.07606902,-0.01479539,0.01134098,0.00011086,-0.01721927,0.00714269 ,0.00011086,-0.12271583,0.07084997,0.07584766||0.,0.,-0.00006196,0.,-0 .00006998,0.00002065,0.00006061,0.00003499,0.00002065,-0.00006061,0.00 003499,0.00002065|||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 14:52:56 2018.