Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69661/Gau-20616.inp -scrdir=/home/scan-user-1/run/69661/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20617. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3659194.cx1b/rwf --------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafine --------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- [N(CH3)4]+ Optimisation+freq ---------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0. C 0.87146 0.87146 0.87146 H 1.4963 1.4963 0.23301 H 0.23301 1.4963 1.4963 H 1.4963 0.23301 1.4963 C -0.87146 -0.87146 0.87146 H -1.4963 -0.23301 1.4963 H -1.4963 -1.4963 0.23301 H -0.23301 -1.4963 1.4963 C -0.87146 0.87146 -0.87146 H -0.23301 1.4963 -1.4963 H -1.4963 0.23301 -1.4963 H -1.4963 1.4963 -0.23301 C 0.87146 -0.87146 -0.87146 H 1.4963 -0.23301 -1.4963 H 1.4963 -1.4963 -0.23301 H 0.23301 -1.4963 -1.4963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 estimate D2E/DX2 ! ! R2 R(1,6) 1.5094 estimate D2E/DX2 ! ! R3 R(1,10) 1.5094 estimate D2E/DX2 ! ! R4 R(1,14) 1.5094 estimate D2E/DX2 ! ! R5 R(2,3) 1.0902 estimate D2E/DX2 ! ! R6 R(2,4) 1.0902 estimate D2E/DX2 ! ! R7 R(2,5) 1.0902 estimate D2E/DX2 ! ! R8 R(6,7) 1.0902 estimate D2E/DX2 ! ! R9 R(6,8) 1.0902 estimate D2E/DX2 ! ! R10 R(6,9) 1.0902 estimate D2E/DX2 ! ! R11 R(10,11) 1.0902 estimate D2E/DX2 ! ! R12 R(10,12) 1.0902 estimate D2E/DX2 ! ! R13 R(10,13) 1.0902 estimate D2E/DX2 ! ! R14 R(14,15) 1.0902 estimate D2E/DX2 ! ! R15 R(14,16) 1.0902 estimate D2E/DX2 ! ! R16 R(14,17) 1.0902 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8869 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.8869 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8869 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0492 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0492 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0492 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8869 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8869 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.8869 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0492 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0492 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0492 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.8869 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.8869 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.8869 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0492 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0492 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0492 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.8869 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.8869 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.8869 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0492 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.0492 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0492 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 60.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 180.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 180.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 60.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 60.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 180.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871460 0.871460 0.871460 3 1 0 1.496295 1.496295 0.233009 4 1 0 0.233009 1.496295 1.496295 5 1 0 1.496295 0.233009 1.496295 6 6 0 -0.871460 -0.871460 0.871460 7 1 0 -1.496295 -0.233009 1.496295 8 1 0 -1.496295 -1.496295 0.233009 9 1 0 -0.233009 -1.496295 1.496295 10 6 0 -0.871460 0.871460 -0.871460 11 1 0 -0.233009 1.496295 -1.496295 12 1 0 -1.496295 0.233009 -1.496295 13 1 0 -1.496295 1.496295 -0.233009 14 6 0 0.871460 -0.871460 -0.871460 15 1 0 1.496295 -0.233009 -1.496295 16 1 0 1.496295 -1.496295 -0.233009 17 1 0 0.233009 -1.496295 -1.496295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509413 0.000000 3 H 2.128871 1.090164 0.000000 4 H 2.128871 1.090164 1.786556 0.000000 5 H 2.128871 1.090164 1.786556 1.786556 0.000000 6 C 1.509413 2.464861 3.408834 2.686361 2.686361 7 H 2.128871 2.686361 3.679943 2.445605 3.028658 8 H 2.128871 3.408834 4.232161 3.679943 3.679943 9 H 2.128871 2.686361 3.679943 3.028658 2.445605 10 C 1.509413 2.464861 2.686361 2.686361 3.408834 11 H 2.128871 2.686361 2.445605 3.028658 3.679943 12 H 2.128871 3.408834 3.679943 3.679943 4.232161 13 H 2.128871 2.686361 3.028658 2.445605 3.679943 14 C 1.509413 2.464861 2.686361 3.408834 2.686361 15 H 2.128871 2.686361 2.445605 3.679943 3.028658 16 H 2.128871 2.686361 3.028658 3.679943 2.445605 17 H 2.128871 3.408834 3.679943 4.232161 3.679943 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090164 1.786556 0.000000 9 H 1.090164 1.786556 1.786556 0.000000 10 C 2.464861 2.686361 2.686361 3.408834 0.000000 11 H 3.408834 3.679943 3.679943 4.232161 1.090164 12 H 2.686361 3.028658 2.445605 3.679943 1.090164 13 H 2.686361 2.445605 3.028658 3.679943 1.090164 14 C 2.464861 3.408834 2.686361 2.686361 2.464861 15 H 3.408834 4.232161 3.679943 3.679943 2.686361 16 H 2.686361 3.679943 3.028658 2.445605 3.408834 17 H 2.686361 3.679943 2.445605 3.028658 2.686361 11 12 13 14 15 11 H 0.000000 12 H 1.786556 0.000000 13 H 1.786556 1.786556 0.000000 14 C 2.686361 2.686361 3.408834 0.000000 15 H 2.445605 3.028658 3.679943 1.090164 0.000000 16 H 3.679943 3.679943 4.232161 1.090164 1.786556 17 H 3.028658 2.445605 3.679943 1.090164 1.786556 16 17 16 H 0.000000 17 H 1.786556 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871460 0.871460 0.871460 3 1 0 1.496295 1.496295 0.233009 4 1 0 0.233009 1.496295 1.496295 5 1 0 1.496295 0.233009 1.496295 6 6 0 -0.871460 -0.871460 0.871460 7 1 0 -1.496295 -0.233009 1.496295 8 1 0 -1.496295 -1.496295 0.233009 9 1 0 -0.233009 -1.496295 1.496295 10 6 0 -0.871460 0.871460 -0.871460 11 1 0 -0.233009 1.496295 -1.496295 12 1 0 -1.496295 0.233009 -1.496295 13 1 0 -1.496295 1.496295 -0.233009 14 6 0 0.871460 -0.871460 -0.871460 15 1 0 1.496295 -0.233009 -1.496295 16 1 0 1.496295 -1.496295 -0.233009 17 1 0 0.233009 -1.496295 -1.496295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175718 4.6175718 4.6175718 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0927442934 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 36 33 33 33 NBsUse= 135 1.00D-06 NBFU= 36 33 33 33 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43856078. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284209 A.U. after 12 cycles Convg = 0.7768D-09 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37132 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67967 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58819 1.61883 1.61883 Alpha virt. eigenvalues -- 1.61883 1.63907 1.63907 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90600 1.91317 Alpha virt. eigenvalues -- 1.91317 1.91317 1.92361 1.92361 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40727 2.40727 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47232 2.47837 2.47837 2.47837 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71268 2.71268 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23328 Alpha virt. eigenvalues -- 3.23328 3.23328 3.32449 3.32449 3.96325 Alpha virt. eigenvalues -- 4.31132 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780547 0.240673 -0.028843 -0.028843 -0.028843 0.240673 2 C 0.240673 4.928672 0.390123 0.390123 0.390123 -0.045923 3 H -0.028843 0.390123 0.499900 -0.023035 -0.023035 0.003863 4 H -0.028843 0.390123 -0.023035 0.499900 -0.023035 -0.002991 5 H -0.028843 0.390123 -0.023035 -0.023035 0.499900 -0.002991 6 C 0.240673 -0.045923 0.003863 -0.002991 -0.002991 4.928672 7 H -0.028843 -0.002991 0.000010 0.003157 -0.000389 0.390123 8 H -0.028843 0.003863 -0.000192 0.000010 0.000010 0.390123 9 H -0.028843 -0.002991 0.000010 -0.000389 0.003157 0.390123 10 C 0.240673 -0.045923 -0.002991 -0.002991 0.003863 -0.045923 11 H -0.028843 -0.002991 0.003157 -0.000389 0.000010 0.003863 12 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002991 13 H -0.028843 -0.002991 -0.000389 0.003157 0.000010 -0.002991 14 C 0.240673 -0.045923 -0.002991 0.003863 -0.002991 -0.045923 15 H -0.028843 -0.002991 0.003157 0.000010 -0.000389 0.003863 16 H -0.028843 -0.002991 -0.000389 0.000010 0.003157 -0.002991 17 H -0.028843 0.003863 0.000010 -0.000192 0.000010 -0.002991 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240673 -0.028843 -0.028843 2 C -0.002991 0.003863 -0.002991 -0.045923 -0.002991 0.003863 3 H 0.000010 -0.000192 0.000010 -0.002991 0.003157 0.000010 4 H 0.003157 0.000010 -0.000389 -0.002991 -0.000389 0.000010 5 H -0.000389 0.000010 0.003157 0.003863 0.000010 -0.000192 6 C 0.390123 0.390123 0.390123 -0.045923 0.003863 -0.002991 7 H 0.499900 -0.023035 -0.023035 -0.002991 0.000010 -0.000389 8 H -0.023035 0.499900 -0.023035 -0.002991 0.000010 0.003157 9 H -0.023035 -0.023035 0.499900 0.003863 -0.000192 0.000010 10 C -0.002991 -0.002991 0.003863 4.928672 0.390123 0.390123 11 H 0.000010 0.000010 -0.000192 0.390123 0.499900 -0.023035 12 H -0.000389 0.003157 0.000010 0.390123 -0.023035 0.499900 13 H 0.003157 -0.000389 0.000010 0.390123 -0.023035 -0.023035 14 C 0.003863 -0.002991 -0.002991 -0.045923 -0.002991 -0.002991 15 H -0.000192 0.000010 0.000010 -0.002991 0.003157 -0.000389 16 H 0.000010 -0.000389 0.003157 0.003863 0.000010 0.000010 17 H 0.000010 0.003157 -0.000389 -0.002991 -0.000389 0.003157 13 14 15 16 17 1 N -0.028843 0.240673 -0.028843 -0.028843 -0.028843 2 C -0.002991 -0.045923 -0.002991 -0.002991 0.003863 3 H -0.000389 -0.002991 0.003157 -0.000389 0.000010 4 H 0.003157 0.003863 0.000010 0.000010 -0.000192 5 H 0.000010 -0.002991 -0.000389 0.003157 0.000010 6 C -0.002991 -0.045923 0.003863 -0.002991 -0.002991 7 H 0.003157 0.003863 -0.000192 0.000010 0.000010 8 H -0.000389 -0.002991 0.000010 -0.000389 0.003157 9 H 0.000010 -0.002991 0.000010 0.003157 -0.000389 10 C 0.390123 -0.045923 -0.002991 0.003863 -0.002991 11 H -0.023035 -0.002991 0.003157 0.000010 -0.000389 12 H -0.023035 -0.002991 -0.000389 0.000010 0.003157 13 H 0.499900 0.003863 0.000010 -0.000192 0.000010 14 C 0.003863 4.928672 0.390123 0.390123 0.390123 15 H 0.000010 0.390123 0.499900 -0.023035 -0.023035 16 H -0.000192 0.390123 -0.023035 0.499900 -0.023035 17 H 0.000010 0.390123 -0.023035 -0.023035 0.499900 Mulliken atomic charges: 1 1 N -0.397123 2 C -0.195589 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195589 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195589 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195589 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397123 2 C 0.349281 6 C 0.349281 10 C 0.349281 14 C 0.349281 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1082 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8382 YY= -25.8382 ZZ= -25.8382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0888 YYYY= -181.0888 ZZZZ= -181.0888 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9830 XXZZ= -53.9830 YYZZ= -53.9830 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130927442934D+02 E-N=-9.116460991384D+02 KE= 2.120122019327D+02 Symmetry A KE= 8.621765967381D+01 Symmetry B1 KE= 4.193151408630D+01 Symmetry B2 KE= 4.193151408630D+01 Symmetry B3 KE= 4.193151408630D+01 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 0.000000000 2 6 0.000005470 0.000005470 0.000005470 3 1 0.000000064 0.000000064 -0.000000648 4 1 -0.000000648 0.000000064 0.000000064 5 1 0.000000064 -0.000000648 0.000000064 6 6 -0.000005470 -0.000005470 0.000005470 7 1 -0.000000064 0.000000648 0.000000064 8 1 -0.000000064 -0.000000064 -0.000000648 9 1 0.000000648 -0.000000064 0.000000064 10 6 -0.000005470 0.000005470 -0.000005470 11 1 0.000000648 0.000000064 -0.000000064 12 1 -0.000000064 -0.000000648 -0.000000064 13 1 -0.000000064 0.000000064 0.000000648 14 6 0.000005470 -0.000005470 -0.000005470 15 1 0.000000064 0.000000648 -0.000000064 16 1 0.000000064 -0.000000064 0.000000648 17 1 -0.000000648 -0.000000064 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000002672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008574 RMS 0.000001920 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04745 0.05833 0.05833 0.05833 Eigenvalues --- 0.05833 0.05833 0.05833 0.05833 0.05833 Eigenvalues --- 0.14390 0.14390 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31410 Eigenvalues --- 0.31410 0.31410 0.31410 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 RFO step: Lambda= 0.00000000D+00 EMin= 2.44456111D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.95D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85238 0.00001 0.00000 0.00003 0.00003 2.85240 R2 2.85238 0.00001 0.00000 0.00003 0.00003 2.85240 R3 2.85238 0.00001 0.00000 0.00003 0.00003 2.85240 R4 2.85238 0.00001 0.00000 0.00003 0.00003 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A8 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A9 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A10 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A11 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A12 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A13 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A14 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A15 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A16 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A17 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A18 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A20 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A21 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A22 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A23 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A24 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A25 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A26 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A27 1.90044 0.00000 0.00000 0.00000 0.00000 1.90043 A28 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A29 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A30 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-4.897077D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8869 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8869 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8869 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0492 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0492 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0492 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8869 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8869 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8869 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0492 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0492 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0492 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8869 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8869 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8869 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0492 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0492 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0492 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8869 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8869 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8869 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0492 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0492 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0492 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 60.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 180.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 180.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 60.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 180.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -60.0 -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 0.000000 2 6 0 0.871460 0.871460 0.871460 3 1 0 1.496295 1.496295 0.233009 4 1 0 0.233009 1.496295 1.496295 5 1 0 1.496295 0.233009 1.496295 6 6 0 -0.871460 -0.871460 0.871460 7 1 0 -1.496295 -0.233009 1.496295 8 1 0 -1.496295 -1.496295 0.233009 9 1 0 -0.233009 -1.496295 1.496295 10 6 0 -0.871460 0.871460 -0.871460 11 1 0 -0.233009 1.496295 -1.496295 12 1 0 -1.496295 0.233009 -1.496295 13 1 0 -1.496295 1.496295 -0.233009 14 6 0 0.871460 -0.871460 -0.871460 15 1 0 1.496295 -0.233009 -1.496295 16 1 0 1.496295 -1.496295 -0.233009 17 1 0 0.233009 -1.496295 -1.496295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509413 0.000000 3 H 2.128871 1.090164 0.000000 4 H 2.128871 1.090164 1.786556 0.000000 5 H 2.128871 1.090164 1.786556 1.786556 0.000000 6 C 1.509413 2.464861 3.408834 2.686361 2.686361 7 H 2.128871 2.686361 3.679943 2.445605 3.028658 8 H 2.128871 3.408834 4.232161 3.679943 3.679943 9 H 2.128871 2.686361 3.679943 3.028658 2.445605 10 C 1.509413 2.464861 2.686361 2.686361 3.408834 11 H 2.128871 2.686361 2.445605 3.028658 3.679943 12 H 2.128871 3.408834 3.679943 3.679943 4.232161 13 H 2.128871 2.686361 3.028658 2.445605 3.679943 14 C 1.509413 2.464861 2.686361 3.408834 2.686361 15 H 2.128871 2.686361 2.445605 3.679943 3.028658 16 H 2.128871 2.686361 3.028658 3.679943 2.445605 17 H 2.128871 3.408834 3.679943 4.232161 3.679943 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090164 1.786556 0.000000 9 H 1.090164 1.786556 1.786556 0.000000 10 C 2.464861 2.686361 2.686361 3.408834 0.000000 11 H 3.408834 3.679943 3.679943 4.232161 1.090164 12 H 2.686361 3.028658 2.445605 3.679943 1.090164 13 H 2.686361 2.445605 3.028658 3.679943 1.090164 14 C 2.464861 3.408834 2.686361 2.686361 2.464861 15 H 3.408834 4.232161 3.679943 3.679943 2.686361 16 H 2.686361 3.679943 3.028658 2.445605 3.408834 17 H 2.686361 3.679943 2.445605 3.028658 2.686361 11 12 13 14 15 11 H 0.000000 12 H 1.786556 0.000000 13 H 1.786556 1.786556 0.000000 14 C 2.686361 2.686361 3.408834 0.000000 15 H 2.445605 3.028658 3.679943 1.090164 0.000000 16 H 3.679943 3.679943 4.232161 1.090164 1.786556 17 H 3.028658 2.445605 3.679943 1.090164 1.786556 16 17 16 H 0.000000 17 H 1.786556 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871460 0.871460 0.871460 3 1 0 1.496295 1.496295 0.233009 4 1 0 0.233009 1.496295 1.496295 5 1 0 1.496295 0.233009 1.496295 6 6 0 -0.871460 -0.871460 0.871460 7 1 0 -1.496295 -0.233009 1.496295 8 1 0 -1.496295 -1.496295 0.233009 9 1 0 -0.233009 -1.496295 1.496295 10 6 0 -0.871460 0.871460 -0.871460 11 1 0 -0.233009 1.496295 -1.496295 12 1 0 -1.496295 0.233009 -1.496295 13 1 0 -1.496295 1.496295 -0.233009 14 6 0 0.871460 -0.871460 -0.871460 15 1 0 1.496295 -0.233009 -1.496295 16 1 0 1.496295 -1.496295 -0.233009 17 1 0 0.233009 -1.496295 -1.496295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175718 4.6175718 4.6175718 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafine \\[N(CH3)4]+ Optimisation+freq\\1,1\N,0.,0.,0.\C,0.87146,0.87146,0.871 46\H,1.496295,1.496295,0.233009\H,0.233009,1.496295,1.496295\H,1.49629 5,0.233009,1.496295\C,-0.87146,-0.87146,0.87146\H,-1.496295,-0.233009, 1.496295\H,-1.496295,-1.496295,0.233009\H,-0.233009,-1.496295,1.496295 \C,-0.87146,0.87146,-0.87146\H,-0.233009,1.496295,-1.496295\H,-1.49629 5,0.233009,-1.496295\H,-1.496295,1.496295,-0.233009\C,0.87146,-0.87146 ,-0.87146\H,1.496295,-0.233009,-1.496295\H,1.496295,-1.496295,-0.23300 9\H,0.233009,-1.496295,-1.496295\\Version=EM64L-G09RevC.01\State=1-A1\ HF=-214.1812842\RMSD=7.768e-10\RMSF=2.672e-06\Dipole=0.,0.,0.\Quadrupo le=0.,0.,0.,0.,0.,0.\PG=TD [O(N1),4C3(C1),6SGD(H2)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 44.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 16:57:10 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------------------------- [N(CH3)4]+ Optimisation+freq ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0. C,0,0.87146,0.87146,0.87146 H,0,1.496295,1.496295,0.233009 H,0,0.233009,1.496295,1.496295 H,0,1.496295,0.233009,1.496295 C,0,-0.87146,-0.87146,0.87146 H,0,-1.496295,-0.233009,1.496295 H,0,-1.496295,-1.496295,0.233009 H,0,-0.233009,-1.496295,1.496295 C,0,-0.87146,0.87146,-0.87146 H,0,-0.233009,1.496295,-1.496295 H,0,-1.496295,0.233009,-1.496295 H,0,-1.496295,1.496295,-0.233009 C,0,0.87146,-0.87146,-0.87146 H,0,1.496295,-0.233009,-1.496295 H,0,1.496295,-1.496295,-0.233009 H,0,0.233009,-1.496295,-1.496295 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5094 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5094 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8869 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.8869 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 108.8869 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 110.0492 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 110.0492 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.0492 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 108.8869 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 108.8869 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 108.8869 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.0492 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.0492 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.0492 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 108.8869 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 108.8869 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 108.8869 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.0492 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.0492 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 110.0492 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 108.8869 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 108.8869 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 108.8869 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 110.0492 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.0492 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.0492 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -60.0 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 60.0 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 60.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -60.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 60.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.0 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -60.0 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 60.0 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -60.0 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 60.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 60.0 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 180.0 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -60.0 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -60.0 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.0 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -60.0 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) 60.0 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) -60.0 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 60.0 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) 60.0 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) -60.0 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 0.000000 2 6 0 0.871460 0.871460 0.871460 3 1 0 1.496295 1.496295 0.233009 4 1 0 0.233009 1.496295 1.496295 5 1 0 1.496295 0.233009 1.496295 6 6 0 -0.871460 -0.871460 0.871460 7 1 0 -1.496295 -0.233009 1.496295 8 1 0 -1.496295 -1.496295 0.233009 9 1 0 -0.233009 -1.496295 1.496295 10 6 0 -0.871460 0.871460 -0.871460 11 1 0 -0.233009 1.496295 -1.496295 12 1 0 -1.496295 0.233009 -1.496295 13 1 0 -1.496295 1.496295 -0.233009 14 6 0 0.871460 -0.871460 -0.871460 15 1 0 1.496295 -0.233009 -1.496295 16 1 0 1.496295 -1.496295 -0.233009 17 1 0 0.233009 -1.496295 -1.496295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509413 0.000000 3 H 2.128871 1.090164 0.000000 4 H 2.128871 1.090164 1.786556 0.000000 5 H 2.128871 1.090164 1.786556 1.786556 0.000000 6 C 1.509413 2.464861 3.408834 2.686361 2.686361 7 H 2.128871 2.686361 3.679943 2.445605 3.028658 8 H 2.128871 3.408834 4.232161 3.679943 3.679943 9 H 2.128871 2.686361 3.679943 3.028658 2.445605 10 C 1.509413 2.464861 2.686361 2.686361 3.408834 11 H 2.128871 2.686361 2.445605 3.028658 3.679943 12 H 2.128871 3.408834 3.679943 3.679943 4.232161 13 H 2.128871 2.686361 3.028658 2.445605 3.679943 14 C 1.509413 2.464861 2.686361 3.408834 2.686361 15 H 2.128871 2.686361 2.445605 3.679943 3.028658 16 H 2.128871 2.686361 3.028658 3.679943 2.445605 17 H 2.128871 3.408834 3.679943 4.232161 3.679943 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090164 1.786556 0.000000 9 H 1.090164 1.786556 1.786556 0.000000 10 C 2.464861 2.686361 2.686361 3.408834 0.000000 11 H 3.408834 3.679943 3.679943 4.232161 1.090164 12 H 2.686361 3.028658 2.445605 3.679943 1.090164 13 H 2.686361 2.445605 3.028658 3.679943 1.090164 14 C 2.464861 3.408834 2.686361 2.686361 2.464861 15 H 3.408834 4.232161 3.679943 3.679943 2.686361 16 H 2.686361 3.679943 3.028658 2.445605 3.408834 17 H 2.686361 3.679943 2.445605 3.028658 2.686361 11 12 13 14 15 11 H 0.000000 12 H 1.786556 0.000000 13 H 1.786556 1.786556 0.000000 14 C 2.686361 2.686361 3.408834 0.000000 15 H 2.445605 3.028658 3.679943 1.090164 0.000000 16 H 3.679943 3.679943 4.232161 1.090164 1.786556 17 H 3.028658 2.445605 3.679943 1.090164 1.786556 16 17 16 H 0.000000 17 H 1.786556 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871460 0.871460 0.871460 3 1 0 1.496295 1.496295 0.233009 4 1 0 0.233009 1.496295 1.496295 5 1 0 1.496295 0.233009 1.496295 6 6 0 -0.871460 -0.871460 0.871460 7 1 0 -1.496295 -0.233009 1.496295 8 1 0 -1.496295 -1.496295 0.233009 9 1 0 -0.233009 -1.496295 1.496295 10 6 0 -0.871460 0.871460 -0.871460 11 1 0 -0.233009 1.496295 -1.496295 12 1 0 -1.496295 0.233009 -1.496295 13 1 0 -1.496295 1.496295 -0.233009 14 6 0 0.871460 -0.871460 -0.871460 15 1 0 1.496295 -0.233009 -1.496295 16 1 0 1.496295 -1.496295 -0.233009 17 1 0 0.233009 -1.496295 -1.496295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175718 4.6175718 4.6175718 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0927442934 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 36 33 33 33 NBsUse= 135 1.00D-06 NBFU= 36 33 33 33 Initial guess read from the checkpoint file: chk.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43856078. SCF Done: E(RB3LYP) = -214.181284209 A.U. after 1 cycles Convg = 0.2862D-10 -V/T = 2.0102 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 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 canonical form, NReq=42969298. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.25D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.12D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.66D-14 4.48D-08. Inverted reduced A of dimension 87 with in-core refinement. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37132 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67967 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58819 1.61883 1.61883 Alpha virt. eigenvalues -- 1.61883 1.63907 1.63907 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90600 1.91317 Alpha virt. eigenvalues -- 1.91317 1.91317 1.92361 1.92361 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40727 2.40727 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47232 2.47837 2.47837 2.47837 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71268 2.71268 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23328 Alpha virt. eigenvalues -- 3.23328 3.23328 3.32449 3.32449 3.96325 Alpha virt. eigenvalues -- 4.31132 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780547 0.240673 -0.028843 -0.028843 -0.028843 0.240673 2 C 0.240673 4.928672 0.390123 0.390123 0.390123 -0.045923 3 H -0.028843 0.390123 0.499900 -0.023035 -0.023035 0.003863 4 H -0.028843 0.390123 -0.023035 0.499900 -0.023035 -0.002991 5 H -0.028843 0.390123 -0.023035 -0.023035 0.499900 -0.002991 6 C 0.240673 -0.045923 0.003863 -0.002991 -0.002991 4.928672 7 H -0.028843 -0.002991 0.000010 0.003157 -0.000389 0.390123 8 H -0.028843 0.003863 -0.000192 0.000010 0.000010 0.390123 9 H -0.028843 -0.002991 0.000010 -0.000389 0.003157 0.390123 10 C 0.240673 -0.045923 -0.002991 -0.002991 0.003863 -0.045923 11 H -0.028843 -0.002991 0.003157 -0.000389 0.000010 0.003863 12 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002991 13 H -0.028843 -0.002991 -0.000389 0.003157 0.000010 -0.002991 14 C 0.240673 -0.045923 -0.002991 0.003863 -0.002991 -0.045923 15 H -0.028843 -0.002991 0.003157 0.000010 -0.000389 0.003863 16 H -0.028843 -0.002991 -0.000389 0.000010 0.003157 -0.002991 17 H -0.028843 0.003863 0.000010 -0.000192 0.000010 -0.002991 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240673 -0.028843 -0.028843 2 C -0.002991 0.003863 -0.002991 -0.045923 -0.002991 0.003863 3 H 0.000010 -0.000192 0.000010 -0.002991 0.003157 0.000010 4 H 0.003157 0.000010 -0.000389 -0.002991 -0.000389 0.000010 5 H -0.000389 0.000010 0.003157 0.003863 0.000010 -0.000192 6 C 0.390123 0.390123 0.390123 -0.045923 0.003863 -0.002991 7 H 0.499900 -0.023035 -0.023035 -0.002991 0.000010 -0.000389 8 H -0.023035 0.499900 -0.023035 -0.002991 0.000010 0.003157 9 H -0.023035 -0.023035 0.499900 0.003863 -0.000192 0.000010 10 C -0.002991 -0.002991 0.003863 4.928672 0.390123 0.390123 11 H 0.000010 0.000010 -0.000192 0.390123 0.499900 -0.023035 12 H -0.000389 0.003157 0.000010 0.390123 -0.023035 0.499900 13 H 0.003157 -0.000389 0.000010 0.390123 -0.023035 -0.023035 14 C 0.003863 -0.002991 -0.002991 -0.045923 -0.002991 -0.002991 15 H -0.000192 0.000010 0.000010 -0.002991 0.003157 -0.000389 16 H 0.000010 -0.000389 0.003157 0.003863 0.000010 0.000010 17 H 0.000010 0.003157 -0.000389 -0.002991 -0.000389 0.003157 13 14 15 16 17 1 N -0.028843 0.240673 -0.028843 -0.028843 -0.028843 2 C -0.002991 -0.045923 -0.002991 -0.002991 0.003863 3 H -0.000389 -0.002991 0.003157 -0.000389 0.000010 4 H 0.003157 0.003863 0.000010 0.000010 -0.000192 5 H 0.000010 -0.002991 -0.000389 0.003157 0.000010 6 C -0.002991 -0.045923 0.003863 -0.002991 -0.002991 7 H 0.003157 0.003863 -0.000192 0.000010 0.000010 8 H -0.000389 -0.002991 0.000010 -0.000389 0.003157 9 H 0.000010 -0.002991 0.000010 0.003157 -0.000389 10 C 0.390123 -0.045923 -0.002991 0.003863 -0.002991 11 H -0.023035 -0.002991 0.003157 0.000010 -0.000389 12 H -0.023035 -0.002991 -0.000389 0.000010 0.003157 13 H 0.499900 0.003863 0.000010 -0.000192 0.000010 14 C 0.003863 4.928672 0.390123 0.390123 0.390123 15 H 0.000010 0.390123 0.499900 -0.023035 -0.023035 16 H -0.000192 0.390123 -0.023035 0.499900 -0.023035 17 H 0.000010 0.390123 -0.023035 -0.023035 0.499900 Mulliken atomic charges: 1 1 N -0.397123 2 C -0.195589 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195589 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195589 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195589 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397123 2 C 0.349281 6 C 0.349281 10 C 0.349281 14 C 0.349281 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 N -0.362696 2 C 0.190822 3 H 0.049951 4 H 0.049951 5 H 0.049951 6 C 0.190822 7 H 0.049951 8 H 0.049951 9 H 0.049951 10 C 0.190822 11 H 0.049951 12 H 0.049951 13 H 0.049951 14 C 0.190822 15 H 0.049951 16 H 0.049951 17 H 0.049951 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.362696 2 C 0.340674 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.340674 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.340674 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.340674 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 447.1082 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8382 YY= -25.8382 ZZ= -25.8382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0888 YYYY= -181.0888 ZZZZ= -181.0888 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9830 XXZZ= -53.9830 YYZZ= -53.9830 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130927442934D+02 E-N=-9.116460992323D+02 KE= 2.120122019644D+02 Symmetry A KE= 8.621765968324D+01 Symmetry B1 KE= 4.193151409372D+01 Symmetry B2 KE= 4.193151409372D+01 Symmetry B3 KE= 4.193151409372D+01 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.537 0.000 0.000 63.537 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 -0.0008 0.0007 21.3367 21.3367 21.3367 Low frequencies --- 188.4819 292.6214 292.6214 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 A2 T1 T1 Frequencies -- 188.4819 292.6206 292.6206 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0211 0.0521 0.0521 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.02 -0.02 3 1 -0.20 0.20 0.00 0.21 -0.21 -0.03 -0.22 0.22 -0.03 4 1 0.00 -0.20 0.20 0.03 0.21 -0.21 0.00 -0.19 0.19 5 1 0.20 0.00 -0.20 -0.17 0.00 0.17 0.22 0.03 -0.22 6 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.02 0.02 7 1 -0.20 0.00 -0.20 -0.17 0.00 -0.17 0.22 0.03 0.22 8 1 0.20 -0.20 0.00 0.21 -0.20 0.03 -0.22 0.22 0.03 9 1 0.00 0.20 0.20 0.03 0.21 0.21 0.00 -0.19 -0.19 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.02 11 1 0.00 -0.20 -0.20 -0.03 0.22 0.22 0.00 0.17 0.17 12 1 -0.20 0.00 0.20 0.19 0.00 -0.19 0.21 -0.03 -0.21 13 1 0.20 0.20 0.00 -0.22 -0.22 0.03 -0.20 -0.21 -0.03 14 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.02 15 1 0.20 0.00 0.20 0.19 0.00 0.19 0.21 -0.03 0.21 16 1 -0.20 -0.20 0.00 -0.22 -0.22 -0.03 -0.21 -0.21 0.03 17 1 0.00 0.20 -0.20 -0.03 0.22 -0.22 0.00 0.17 -0.17 4 5 6 T1 E E Frequencies -- 292.6206 361.8935 361.8935 Red. masses -- 1.0331 2.3478 2.3478 Frc consts -- 0.0521 0.1812 0.1812 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.12 0.13 -0.01 -0.08 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 -0.01 0.00 0.01 0.30 4 1 -0.03 0.21 -0.21 -0.25 0.09 -0.10 -0.16 -0.15 0.14 5 1 -0.22 0.03 0.21 -0.07 0.26 0.08 -0.15 -0.14 0.15 6 6 0.02 -0.02 0.00 0.12 -0.13 -0.01 0.08 0.07 0.14 7 1 0.21 -0.03 0.21 0.07 -0.26 0.08 0.15 0.14 0.15 8 1 -0.18 0.18 0.00 0.17 -0.17 -0.01 0.00 -0.01 0.30 9 1 0.03 -0.21 -0.21 0.25 -0.09 -0.10 0.16 0.15 0.14 10 6 -0.02 -0.02 0.00 0.12 0.13 0.01 0.08 -0.07 -0.14 11 1 -0.03 -0.22 -0.21 0.25 0.09 0.10 0.16 -0.15 -0.14 12 1 -0.22 -0.03 0.21 0.07 0.26 -0.08 0.15 -0.14 -0.15 13 1 0.18 0.18 0.00 0.17 0.17 0.01 0.00 0.01 -0.30 14 6 0.02 0.02 0.00 -0.12 -0.13 0.01 -0.08 0.07 -0.14 15 1 0.21 0.03 0.21 -0.07 -0.26 -0.08 -0.15 0.14 -0.15 16 1 -0.18 -0.18 0.00 -0.17 -0.17 0.01 0.00 -0.01 -0.30 17 1 0.03 0.21 -0.21 -0.25 -0.09 0.10 -0.16 0.15 -0.14 7 8 9 T2 T2 T2 Frequencies -- 456.3011 456.3011 456.3011 Red. masses -- 2.3670 2.3670 2.3670 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2513 0.2513 0.2513 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.15 -0.02 0.15 -0.02 -0.01 0.01 0.01 0.15 2 6 0.09 -0.02 0.12 -0.04 0.10 0.10 0.12 0.11 0.00 3 1 0.20 0.00 0.24 -0.05 0.21 0.19 0.03 0.02 -0.19 4 1 0.15 -0.05 0.21 -0.26 0.00 -0.02 0.20 0.21 -0.01 5 1 -0.02 -0.22 0.03 -0.04 0.21 0.21 0.21 0.19 -0.01 6 6 0.12 0.00 -0.12 -0.03 0.12 -0.09 -0.10 -0.10 -0.04 7 1 0.03 -0.18 -0.03 -0.02 0.24 -0.21 -0.21 -0.20 -0.04 8 1 0.21 0.00 -0.20 -0.05 0.21 -0.16 0.01 0.01 -0.25 9 1 0.19 -0.01 -0.21 -0.23 0.02 0.02 -0.20 -0.21 -0.05 10 6 -0.12 -0.02 -0.09 -0.01 -0.10 0.12 0.10 -0.12 -0.02 11 1 -0.24 -0.01 -0.20 -0.21 0.01 0.03 0.16 -0.21 -0.05 12 1 -0.03 -0.22 0.02 -0.04 -0.16 0.21 0.21 -0.23 -0.01 13 1 -0.21 -0.05 -0.15 0.00 -0.21 0.24 -0.02 -0.03 -0.22 14 6 -0.10 -0.04 0.10 0.00 -0.11 -0.12 -0.12 0.10 -0.02 15 1 0.01 -0.26 -0.01 -0.01 -0.18 -0.21 -0.21 0.16 -0.04 16 1 -0.21 -0.05 0.20 0.00 -0.21 -0.21 -0.03 -0.01 -0.22 17 1 -0.20 -0.05 0.21 -0.18 -0.02 -0.03 -0.23 0.21 -0.01 10 11 12 A1 T2 T2 Frequencies -- 735.9766 940.8655 940.8655 Red. masses -- 4.0038 2.6867 2.6867 Frc consts -- 1.2777 1.4013 1.4013 IR Inten -- 0.0000 21.7740 21.7740 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.06 0.08 0.21 0.04 0.21 -0.10 2 6 -0.15 -0.15 -0.15 -0.14 -0.13 -0.10 -0.06 -0.01 -0.09 3 1 -0.15 -0.15 -0.14 -0.18 -0.20 -0.20 0.16 0.08 0.20 4 1 -0.14 -0.15 -0.15 0.03 0.01 -0.06 -0.01 -0.11 0.05 5 1 -0.15 -0.14 -0.15 -0.01 -0.01 -0.09 -0.25 -0.27 -0.17 6 6 0.15 0.15 -0.15 0.04 0.05 0.03 -0.14 -0.09 0.12 7 1 0.15 0.14 -0.15 -0.17 -0.15 0.03 -0.18 -0.20 0.20 8 1 0.15 0.15 -0.14 0.23 0.21 -0.30 -0.02 -0.11 0.03 9 1 0.14 0.15 -0.15 -0.12 -0.15 0.00 0.05 -0.04 -0.02 10 6 0.15 -0.15 0.15 -0.06 0.10 -0.02 0.12 -0.06 0.09 11 1 0.14 -0.15 0.15 -0.03 -0.03 -0.12 -0.16 0.05 -0.10 12 1 0.15 -0.14 0.15 0.15 -0.20 0.07 0.16 -0.23 0.23 13 1 0.15 -0.15 0.14 -0.24 0.17 -0.26 0.01 -0.14 0.06 14 6 -0.15 0.15 0.15 0.12 -0.08 -0.05 0.04 0.02 -0.06 15 1 -0.15 0.14 0.15 -0.01 -0.05 -0.14 0.23 -0.30 -0.21 16 1 -0.15 0.15 0.14 0.16 -0.24 -0.25 -0.18 0.04 0.17 17 1 -0.14 0.15 0.15 -0.17 0.12 0.06 -0.09 -0.03 0.13 13 14 15 T2 T1 T1 Frequencies -- 940.8655 1077.8617 1077.8617 Red. masses -- 2.6867 1.1940 1.1940 Frc consts -- 1.4013 0.8173 0.8173 IR Inten -- 21.7740 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.22 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 -0.06 0.00 -0.05 0.05 0.05 0.00 -0.05 3 1 -0.02 0.13 0.10 -0.22 -0.11 -0.23 0.11 0.22 0.23 4 1 -0.30 -0.22 -0.23 0.00 0.11 -0.11 -0.23 -0.22 -0.11 5 1 0.01 0.14 0.15 0.22 0.23 0.11 -0.11 0.00 0.11 6 6 -0.03 -0.10 0.07 0.00 -0.05 -0.05 0.05 0.00 0.05 7 1 0.04 0.17 -0.14 0.22 0.23 -0.11 -0.11 0.00 -0.11 8 1 -0.09 0.05 -0.01 -0.22 -0.11 0.23 0.11 0.22 -0.23 9 1 -0.28 -0.19 0.25 0.00 0.11 0.11 -0.23 -0.22 0.11 10 6 -0.05 0.09 -0.12 0.00 0.05 0.05 -0.05 0.00 0.05 11 1 -0.26 0.24 -0.19 0.00 -0.11 -0.11 0.23 -0.22 0.11 12 1 -0.11 0.01 0.03 0.22 -0.23 0.11 0.11 0.00 -0.11 13 1 0.03 -0.11 0.15 -0.22 0.11 -0.23 -0.11 0.22 -0.23 14 6 -0.08 0.12 0.13 0.00 0.05 -0.05 -0.05 0.00 -0.05 15 1 -0.08 -0.02 -0.02 0.22 -0.23 -0.11 0.11 0.00 0.11 16 1 -0.05 -0.04 -0.05 -0.22 0.11 0.23 -0.11 0.22 0.23 17 1 -0.23 0.21 0.20 0.00 -0.11 0.11 0.23 -0.22 -0.11 16 17 18 T1 E E Frequencies -- 1077.8617 1184.5758 1184.5758 Red. masses -- 1.1940 1.3049 1.3049 Frc consts -- 0.8173 1.0788 1.0788 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.05 0.00 -0.04 -0.03 0.07 -0.06 0.06 0.00 3 1 -0.11 0.11 0.00 -0.19 -0.20 -0.25 0.12 -0.10 0.01 4 1 -0.23 -0.11 -0.22 0.13 0.20 0.01 0.21 0.11 0.23 5 1 0.11 0.23 0.22 0.19 0.11 -0.01 -0.12 -0.22 -0.23 6 6 -0.05 0.05 0.00 0.04 0.03 0.07 0.06 -0.06 0.00 7 1 -0.11 -0.23 0.22 -0.19 -0.11 -0.01 0.12 0.22 -0.23 8 1 0.11 -0.11 0.00 0.19 0.20 -0.25 -0.12 0.10 0.01 9 1 0.23 0.11 -0.22 -0.13 -0.20 0.01 -0.21 -0.11 0.23 10 6 0.05 0.05 0.00 0.04 -0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 -0.22 -0.13 0.20 -0.01 -0.21 0.11 -0.23 12 1 0.11 -0.23 0.22 -0.19 0.11 0.01 0.12 -0.22 0.23 13 1 -0.11 -0.11 0.00 0.19 -0.20 0.25 -0.12 -0.10 -0.01 14 6 -0.05 -0.05 0.00 -0.04 0.03 -0.07 -0.06 -0.06 0.00 15 1 -0.11 0.23 0.22 0.19 -0.11 0.01 -0.12 0.22 0.23 16 1 0.11 0.11 0.00 -0.19 0.20 0.25 0.12 0.10 -0.01 17 1 0.23 -0.11 -0.22 0.13 -0.20 -0.01 0.21 -0.11 -0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.7391 1305.7391 1305.7391 Red. masses -- 2.0681 2.0681 2.0681 Frc consts -- 2.0774 2.0774 2.0774 IR Inten -- 1.0816 1.0816 1.0816 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.14 0.18 -0.14 0.14 0.10 0.18 0.10 0.09 2 6 0.01 0.07 -0.08 0.07 -0.06 -0.04 -0.06 -0.03 -0.02 3 1 0.27 0.11 0.22 -0.11 0.26 0.10 0.02 -0.07 0.01 4 1 -0.03 -0.23 0.18 -0.21 -0.17 -0.22 0.11 0.07 0.06 5 1 -0.29 -0.18 -0.04 -0.03 0.15 0.28 0.04 0.02 -0.07 6 6 -0.01 0.05 -0.07 0.06 -0.08 -0.04 -0.07 -0.04 -0.06 7 1 0.07 -0.08 0.14 0.17 0.21 -0.22 0.23 0.08 0.12 8 1 0.00 -0.16 0.13 -0.26 0.10 0.10 -0.12 -0.22 0.18 9 1 0.08 0.13 -0.08 -0.15 0.04 0.28 0.17 0.26 -0.01 10 6 0.02 0.05 -0.07 0.06 -0.06 -0.06 -0.07 -0.06 -0.04 11 1 -0.11 0.15 -0.10 -0.12 0.25 0.07 0.18 -0.01 0.27 12 1 -0.07 -0.09 0.17 -0.25 0.13 0.06 -0.12 0.18 -0.23 13 1 -0.01 -0.19 0.14 0.18 -0.17 0.18 0.23 0.13 0.07 14 6 0.00 0.07 -0.08 0.04 -0.05 -0.03 -0.09 -0.05 -0.04 15 1 0.28 -0.19 -0.07 -0.05 0.07 0.00 0.07 0.13 0.28 16 1 -0.28 0.08 0.21 0.03 -0.02 0.02 0.08 0.28 0.11 17 1 0.00 -0.21 0.20 -0.06 0.05 -0.01 0.23 -0.20 -0.21 22 23 24 T2 T2 T2 Frequencies -- 1455.5547 1455.5547 1455.5547 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4637 5.4637 5.4637 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 2 6 0.03 0.03 0.03 -0.03 -0.02 -0.03 -0.03 -0.03 -0.03 3 1 -0.11 -0.13 -0.25 0.13 0.10 0.23 0.11 0.11 0.23 4 1 -0.24 -0.11 -0.11 0.23 0.10 0.13 0.25 0.13 0.10 5 1 -0.10 -0.25 -0.13 0.10 0.22 0.10 0.13 0.25 0.10 6 6 0.03 0.03 -0.03 -0.03 -0.02 0.03 0.03 0.03 -0.03 7 1 -0.11 -0.26 0.14 0.10 0.21 -0.10 -0.13 -0.24 0.10 8 1 -0.11 -0.14 0.26 0.12 0.09 -0.23 -0.10 -0.10 0.23 9 1 -0.25 -0.11 0.11 0.23 0.09 -0.12 -0.24 -0.13 0.10 10 6 0.02 -0.03 0.03 0.03 -0.03 0.03 -0.03 0.03 -0.03 11 1 -0.21 0.10 -0.10 -0.25 0.11 -0.13 0.25 -0.13 0.11 12 1 -0.09 0.22 -0.12 -0.11 0.24 -0.11 0.13 -0.25 0.11 13 1 -0.09 0.12 -0.22 -0.13 0.11 -0.25 0.11 -0.11 0.24 14 6 0.02 -0.03 -0.03 0.03 -0.03 -0.03 0.03 -0.03 -0.02 15 1 -0.10 0.24 0.13 -0.11 0.24 0.11 -0.13 0.23 0.10 16 1 -0.10 0.13 0.23 -0.14 0.11 0.26 -0.10 0.10 0.22 17 1 -0.22 0.10 0.10 -0.26 0.11 0.14 -0.23 0.13 0.10 25 26 27 T1 T1 T1 Frequencies -- 1487.4680 1487.4680 1487.4680 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3605 1.3605 1.3605 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.02 -0.03 0.01 0.01 0.00 -0.02 0.02 3 1 0.05 -0.16 -0.13 0.31 -0.23 0.10 -0.07 0.16 0.11 4 1 0.01 -0.23 0.24 -0.20 -0.08 -0.09 0.01 0.21 -0.20 5 1 -0.07 0.13 0.18 0.31 0.10 -0.23 0.04 -0.12 -0.14 6 6 0.00 0.02 0.02 0.00 -0.01 -0.01 -0.03 0.01 -0.02 7 1 -0.03 0.16 -0.16 0.06 -0.09 0.14 0.31 0.09 0.24 8 1 0.10 -0.22 0.13 -0.03 0.11 -0.10 0.30 -0.21 -0.11 9 1 -0.02 -0.27 -0.25 -0.01 0.17 0.18 -0.20 -0.06 0.10 10 6 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.03 0.02 -0.01 11 1 0.02 0.24 0.26 0.01 0.18 0.19 0.20 -0.12 0.05 12 1 -0.10 -0.13 0.21 -0.07 -0.10 0.15 -0.30 0.12 0.20 13 1 0.03 0.16 -0.15 0.03 0.12 -0.11 -0.32 -0.25 -0.08 14 6 0.00 -0.02 0.02 0.03 0.01 0.02 0.00 -0.01 0.01 15 1 -0.06 -0.16 -0.19 -0.32 0.09 -0.24 -0.02 -0.09 -0.10 16 1 0.08 0.21 0.15 -0.31 -0.22 0.11 0.06 0.12 0.08 17 1 -0.01 0.28 -0.27 0.20 -0.07 -0.10 -0.01 0.15 -0.15 28 29 30 E E A1 Frequencies -- 1502.1961 1502.1961 1511.8429 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3750 1.3750 1.5853 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.04 0.04 0.04 3 1 -0.24 0.26 0.02 0.11 0.04 0.17 -0.11 -0.11 -0.24 4 1 0.13 0.21 -0.09 -0.11 0.15 -0.24 -0.24 -0.11 -0.11 5 1 -0.17 -0.16 0.02 0.20 -0.06 -0.26 -0.11 -0.24 -0.11 6 6 -0.02 0.02 0.00 0.01 0.01 0.02 -0.04 -0.04 0.04 7 1 0.17 0.16 0.02 -0.20 0.06 -0.26 0.11 0.24 -0.11 8 1 0.24 -0.26 0.02 -0.11 -0.04 0.17 0.11 0.11 -0.24 9 1 -0.13 -0.21 -0.09 0.11 -0.15 -0.24 0.24 0.11 -0.11 10 6 -0.02 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.04 -0.04 11 1 -0.13 0.21 0.09 0.11 0.15 0.24 0.24 -0.11 0.11 12 1 0.17 -0.16 -0.02 -0.20 -0.06 0.26 0.11 -0.24 0.11 13 1 0.24 0.26 -0.02 -0.11 0.04 -0.17 0.11 -0.11 0.24 14 6 0.02 0.02 0.00 -0.01 0.01 -0.02 0.04 -0.04 -0.04 15 1 -0.17 0.16 -0.02 0.20 0.06 0.26 -0.11 0.24 0.11 16 1 -0.24 -0.26 -0.02 0.11 -0.04 -0.17 -0.11 0.11 0.24 17 1 0.13 -0.21 0.09 -0.11 -0.15 0.24 -0.24 0.11 0.11 31 32 33 T2 T2 T2 Frequencies -- 1532.3570 1532.3570 1532.3570 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3950 53.3950 53.3950 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.04 -0.03 -0.04 0.02 0.01 0.02 0.03 0.04 2 6 0.00 0.01 -0.02 -0.02 0.01 0.01 -0.01 -0.01 0.00 3 1 0.00 -0.20 -0.22 0.31 -0.24 0.08 0.03 -0.01 0.03 4 1 0.04 -0.27 0.30 -0.22 -0.16 -0.05 -0.04 0.01 -0.06 5 1 -0.11 0.17 0.27 0.29 0.15 -0.15 0.05 -0.01 -0.06 6 6 -0.01 0.00 0.00 -0.01 0.02 0.00 0.01 0.01 0.02 7 1 0.11 0.04 0.08 0.23 0.19 0.05 -0.18 0.13 -0.30 8 1 0.11 -0.09 -0.03 0.28 -0.27 -0.01 -0.09 -0.13 0.23 9 1 -0.09 -0.05 0.04 -0.19 -0.22 -0.05 0.10 -0.22 -0.31 10 6 0.02 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.01 11 1 0.18 -0.09 0.08 -0.13 -0.07 -0.20 0.07 -0.29 -0.23 12 1 -0.22 0.09 0.15 0.21 0.02 -0.23 -0.05 0.21 -0.16 13 1 -0.23 -0.16 -0.08 0.16 0.01 0.16 -0.14 -0.27 0.14 14 6 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.01 15 1 -0.01 0.22 0.20 0.15 -0.02 0.13 -0.27 0.07 -0.21 16 1 -0.11 -0.27 -0.17 0.13 0.04 -0.09 -0.26 -0.15 0.12 17 1 0.04 -0.31 0.27 -0.10 -0.01 0.10 0.20 -0.06 -0.13 34 35 36 T2 T2 T2 Frequencies -- 3087.5012 3087.5012 3087.5012 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7865 5.7865 5.7865 IR Inten -- 1.0659 1.0659 1.0659 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.02 0.01 0.01 0.01 0.01 0.01 0.01 3 1 0.19 0.19 -0.20 -0.13 -0.13 0.14 -0.17 -0.17 0.18 4 1 -0.20 0.19 0.19 0.14 -0.13 -0.13 0.17 -0.16 -0.16 5 1 0.19 -0.20 0.19 -0.13 0.14 -0.13 -0.16 0.17 -0.16 6 6 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 7 1 0.19 -0.20 -0.19 -0.13 0.14 0.13 0.16 -0.17 -0.16 8 1 0.19 0.19 0.20 -0.13 -0.13 -0.14 0.17 0.17 0.18 9 1 -0.21 0.19 -0.19 0.14 -0.13 0.13 -0.17 0.16 -0.16 10 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.01 -0.01 0.01 11 1 -0.14 -0.13 0.13 -0.20 -0.19 0.19 0.17 0.16 -0.16 12 1 0.13 0.14 0.13 0.19 0.21 0.19 -0.16 -0.17 -0.16 13 1 0.13 -0.13 -0.14 0.19 -0.19 -0.20 -0.17 0.17 0.18 14 6 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.01 0.01 0.01 15 1 0.13 0.14 -0.13 0.19 0.21 -0.19 0.16 0.17 -0.16 16 1 0.13 -0.13 0.14 0.19 -0.19 0.20 0.17 -0.17 0.18 17 1 -0.14 -0.13 -0.13 -0.20 -0.19 -0.19 -0.17 -0.16 -0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.7916 3188.7688 3188.7688 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8301 6.6426 6.6426 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.03 0.00 0.03 0.00 0.03 -0.03 3 1 0.16 0.16 -0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 4 1 -0.17 0.16 0.16 0.21 -0.21 -0.20 -0.01 0.01 0.00 5 1 0.16 -0.17 0.16 0.00 0.00 0.01 0.19 -0.20 0.19 6 6 0.01 0.01 -0.01 -0.03 0.00 -0.03 0.00 0.04 0.03 7 1 -0.16 0.17 0.16 -0.01 0.00 0.00 0.21 -0.22 -0.21 8 1 -0.16 -0.16 -0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 9 1 0.17 -0.16 0.16 0.21 -0.20 0.19 0.01 0.00 0.02 10 6 0.01 -0.01 0.01 0.03 0.00 -0.03 0.00 -0.03 -0.03 11 1 0.17 0.16 -0.16 -0.21 -0.20 0.19 -0.01 -0.02 0.01 12 1 -0.16 -0.17 -0.16 0.01 0.00 0.00 0.19 0.20 0.19 13 1 -0.16 0.16 0.17 -0.20 0.20 0.21 -0.20 0.20 0.21 14 6 -0.01 0.01 0.01 0.03 0.00 0.03 0.00 -0.04 0.03 15 1 0.16 0.17 -0.16 0.00 0.00 0.01 0.21 0.22 -0.21 16 1 0.16 -0.16 0.17 -0.20 0.20 -0.21 -0.20 0.20 -0.21 17 1 -0.17 -0.16 -0.16 -0.21 -0.20 -0.20 0.01 0.00 0.01 40 41 42 T1 E E Frequencies -- 3188.7688 3189.6616 3189.6616 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6426 6.6543 6.6543 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.04 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.23 -0.23 0.24 4 1 0.21 -0.19 -0.20 -0.21 0.20 0.20 -0.12 0.12 0.11 5 1 0.21 -0.22 0.21 -0.19 0.21 -0.20 0.12 -0.13 0.11 6 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.19 0.20 0.19 0.19 -0.21 -0.20 -0.12 0.13 0.11 8 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.23 0.23 0.24 9 1 -0.21 0.20 -0.20 0.21 -0.20 0.20 0.12 -0.12 0.11 10 6 -0.03 -0.04 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.21 0.20 -0.21 0.21 0.20 -0.20 0.12 0.12 -0.11 12 1 0.21 0.22 0.21 0.19 0.21 0.20 -0.12 -0.13 -0.11 13 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.23 -0.23 -0.24 14 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 -0.19 -0.20 0.19 -0.19 -0.21 0.20 0.12 0.13 -0.11 16 1 0.00 0.01 -0.01 0.00 0.01 0.00 -0.23 0.23 -0.24 17 1 -0.21 -0.19 -0.20 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3194.5309 3194.5309 3194.5309 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6667 6.6667 6.6667 IR Inten -- 0.7930 0.7930 0.7930 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.04 -0.01 0.03 -0.01 -0.02 -0.02 -0.02 0.04 3 1 -0.09 -0.08 0.09 -0.14 -0.15 0.15 0.23 0.23 -0.24 4 1 0.18 -0.17 -0.18 -0.20 0.19 0.19 0.12 -0.12 -0.11 5 1 0.25 -0.26 0.25 -0.05 0.06 -0.06 -0.13 0.13 -0.12 6 6 -0.03 0.04 0.01 0.03 -0.01 0.02 0.02 0.02 0.04 7 1 0.25 -0.26 -0.25 -0.06 0.06 0.06 0.12 -0.12 -0.11 8 1 -0.09 -0.08 -0.09 -0.14 -0.15 -0.15 -0.23 -0.23 -0.24 9 1 0.18 -0.17 0.17 -0.20 0.19 -0.19 -0.13 0.13 -0.12 10 6 0.01 0.03 0.02 0.04 0.03 -0.01 -0.02 0.02 0.04 11 1 -0.06 -0.05 0.06 -0.26 -0.25 0.25 0.12 0.12 -0.11 12 1 -0.19 -0.20 -0.19 -0.17 -0.18 -0.17 -0.12 -0.12 -0.11 13 1 0.15 -0.14 -0.15 -0.08 0.09 0.09 0.22 -0.22 -0.24 14 6 0.01 0.03 -0.02 0.04 0.03 0.01 0.02 -0.02 0.04 15 1 -0.19 -0.20 0.19 -0.17 -0.18 0.18 0.12 0.12 -0.12 16 1 0.14 -0.14 0.15 -0.08 0.09 -0.09 -0.23 0.23 -0.24 17 1 -0.06 -0.06 -0.07 -0.26 -0.25 -0.25 -0.12 -0.12 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84204 390.84204 390.84204 X 0.71497 0.69915 0.00000 Y -0.69915 0.71497 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61757 4.61757 4.61757 Zero-point vibrational energy 431059.1 (Joules/Mol) 103.02559 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.18 421.02 421.02 421.02 520.68 (Kelvin) 520.68 656.51 656.51 656.51 1058.90 1353.69 1353.69 1353.69 1550.80 1550.80 1550.80 1704.34 1704.34 1878.66 1878.66 1878.66 2094.22 2094.22 2094.22 2140.13 2140.13 2140.13 2161.32 2161.32 2175.20 2204.72 2204.72 2204.72 4442.22 4442.22 4442.22 4454.15 4587.92 4587.92 4587.92 4589.21 4589.21 4596.21 4596.21 4596.21 Zero-point correction= 0.164182 (Hartree/Particle) Thermal correction to Energy= 0.170802 Thermal correction to Enthalpy= 0.171746 Thermal correction to Gibbs Free Energy= 0.137633 Sum of electronic and zero-point Energies= -214.017102 Sum of electronic and thermal Energies= -214.010482 Sum of electronic and thermal Enthalpies= -214.009538 Sum of electronic and thermal Free Energies= -214.043651 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.180 24.808 71.798 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.403 18.846 12.318 Vibration 1 0.633 1.856 2.243 Vibration 2 0.688 1.687 1.459 Vibration 3 0.688 1.687 1.459 Vibration 4 0.688 1.687 1.459 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.493549D-63 -63.306670 -145.768994 Total V=0 0.162752D+13 12.211526 28.118077 Vib (Bot) 0.270089D-74 -74.568493 -171.700299 Vib (Bot) 1 0.106244D+01 0.026304 0.060567 Vib (Bot) 2 0.652583D+00 -0.185364 -0.426817 Vib (Bot) 3 0.652583D+00 -0.185364 -0.426817 Vib (Bot) 4 0.652583D+00 -0.185364 -0.426817 Vib (Bot) 5 0.505837D+00 -0.295989 -0.681541 Vib (Bot) 6 0.505837D+00 -0.295989 -0.681541 Vib (Bot) 7 0.373892D+00 -0.427254 -0.983788 Vib (Bot) 8 0.373892D+00 -0.427254 -0.983788 Vib (Bot) 9 0.373892D+00 -0.427254 -0.983788 Vib (V=0) 0.890641D+01 0.949703 2.186771 Vib (V=0) 1 0.167421D+01 0.223811 0.515343 Vib (V=0) 2 0.132211D+01 0.121267 0.279229 Vib (V=0) 3 0.132211D+01 0.121267 0.279229 Vib (V=0) 4 0.132211D+01 0.121267 0.279229 Vib (V=0) 5 0.121125D+01 0.083232 0.191650 Vib (V=0) 6 0.121125D+01 0.083232 0.191650 Vib (V=0) 7 0.112434D+01 0.050896 0.117193 Vib (V=0) 8 0.112434D+01 0.050896 0.117193 Vib (V=0) 9 0.112434D+01 0.050896 0.117193 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728899D+04 3.862667 8.894120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000005471 0.000005471 0.000005471 3 1 0.000000063 0.000000063 -0.000000648 4 1 -0.000000648 0.000000063 0.000000063 5 1 0.000000063 -0.000000648 0.000000063 6 6 -0.000005471 -0.000005471 0.000005471 7 1 -0.000000063 0.000000648 0.000000063 8 1 -0.000000063 -0.000000063 -0.000000648 9 1 0.000000648 -0.000000063 0.000000063 10 6 -0.000005471 0.000005471 -0.000005471 11 1 0.000000648 0.000000063 -0.000000063 12 1 -0.000000063 -0.000000648 -0.000000063 13 1 -0.000000063 0.000000063 0.000000648 14 6 0.000005471 -0.000005471 -0.000005471 15 1 0.000000063 0.000000648 -0.000000063 16 1 0.000000063 -0.000000063 0.000000648 17 1 -0.000000648 -0.000000063 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000002673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008573 RMS 0.000001920 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. ITU= 0 Eigenvalues --- 0.00172 0.00397 0.00397 0.00397 0.04780 Eigenvalues --- 0.04780 0.04780 0.04872 0.04872 0.04872 Eigenvalues --- 0.04946 0.04946 0.05241 0.05241 0.05241 Eigenvalues --- 0.12621 0.12621 0.12621 0.13305 0.13305 Eigenvalues --- 0.14409 0.16792 0.16792 0.16792 0.18181 Eigenvalues --- 0.18181 0.18181 0.19940 0.19940 0.29191 Eigenvalues --- 0.29191 0.29191 0.33025 0.35050 0.35050 Eigenvalues --- 0.35050 0.35144 0.35144 0.35244 0.35244 Eigenvalues --- 0.35244 0.35634 0.35634 0.35634 0.35727 Angle between quadratic step and forces= 22.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.26D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85238 0.00001 0.00000 0.00003 0.00003 2.85241 R2 2.85238 0.00001 0.00000 0.00003 0.00003 2.85241 R3 2.85238 0.00001 0.00000 0.00003 0.00003 2.85241 R4 2.85238 0.00001 0.00000 0.00003 0.00003 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A8 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A9 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A10 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A11 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A12 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A13 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A14 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A15 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A16 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A17 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A18 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A19 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A20 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A21 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A22 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A23 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A24 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A25 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A26 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A27 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A28 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A29 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 A30 1.92072 0.00000 0.00000 0.00001 0.00001 1.92073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000018 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-5.822808D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8869 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8869 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8869 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0492 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0492 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0492 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8869 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8869 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8869 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0492 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0492 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0492 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8869 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8869 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8869 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0492 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0492 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0492 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8869 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8869 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8869 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0492 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0492 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0492 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 60.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 180.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 180.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 60.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 180.0 -DE/DX = 0.0 ! ! 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COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 4 minutes 59.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 16:58:26 2013.