Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86576/Gau-11378.inp" -scrdir="/home/scan-user-1/run/86576/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11379. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6363003.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- N(CH3)4+ Optimisation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.0735 1.49557 -0.00011 H -4.42653 2.52699 -0.00019 H -4.42636 0.97979 -0.89338 H -4.42649 0.97987 0.89315 C -2.06081 0.07266 0.00011 H -2.42931 -0.43208 -0.89314 H -0.97071 0.08378 0.00019 H -2.42943 -0.43198 0.89337 C -2.06112 2.20739 1.23244 H -0.97102 2.20198 1.223 H -2.42981 3.23328 1.22274 H -2.42975 1.68618 2.11613 C -2.06094 2.20726 -1.23244 H -0.97083 2.20186 -1.22283 H -2.42942 1.68595 -2.11613 H -2.42963 3.23315 -1.22291 N -2.56407 1.49571 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0451 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0451 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8896 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0459 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8913 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8914 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0461 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0459 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8892 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0461 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8917 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8893 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0457 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0458 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8915 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0454 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8894 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8907 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0457 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0457 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8915 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0455 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8907 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8894 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4709 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4698 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4698 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4728 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4729 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9997 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9988 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9993 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.001 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9981 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0004 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0005 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9987 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9992 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9982 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -59.9999 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9997 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0012 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0007 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -59.9997 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9993 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -179.9987 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9995 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9998 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0032 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0005 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9998 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9968 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9986 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0011 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9959 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 180.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0003 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0026 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -59.9992 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0005 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -179.9966 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9997 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -59.9974 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 6 0 -4.073504 1.495572 -0.000114 2 1 0 -4.426530 2.526987 -0.000190 3 1 0 -4.426359 0.979786 -0.893380 4 1 0 -4.426494 0.979871 0.893147 5 6 0 -2.060815 0.072658 0.000113 6 1 0 -2.429305 -0.432076 -0.893143 7 1 0 -0.970707 0.083775 0.000190 8 1 0 -2.429432 -0.431980 0.893370 9 6 0 -2.061123 2.207391 1.232439 10 1 0 -0.971016 2.201978 1.222997 11 1 0 -2.429808 3.233277 1.222741 12 1 0 -2.429753 1.686182 2.116132 13 6 0 -2.060937 2.207262 -1.232437 14 1 0 -0.970831 2.201859 -1.222825 15 1 0 -2.429424 1.685954 -2.116132 16 1 0 -2.429631 3.233146 -1.222907 17 7 0 -2.564072 1.495707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786510 0.000000 4 H 1.090167 1.786510 1.786527 0.000000 5 C 2.464873 3.408862 2.686449 2.686444 0.000000 6 H 2.686395 3.679990 2.445727 3.028727 1.090159 7 H 3.408888 4.232257 3.680059 3.680058 1.090165 8 H 2.686400 3.679991 3.028742 2.445727 1.090159 9 C 2.464863 2.686385 3.408880 2.686430 2.464896 10 H 3.408877 3.679999 4.232281 3.680037 2.686468 11 H 2.686397 2.445671 3.680001 3.028733 3.408884 12 H 2.686400 3.028678 3.680026 2.445719 2.686468 13 C 2.464863 2.686389 2.686425 3.408879 2.464896 14 H 3.408877 3.680000 3.680037 4.232281 2.686473 15 H 2.686406 3.028693 2.445720 3.680027 2.686464 16 H 2.686392 2.445670 3.028720 3.679999 3.408884 17 N 1.509432 2.128917 2.128947 2.128947 1.509416 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786513 1.786520 0.000000 9 C 3.408877 2.686483 2.686429 0.000000 10 H 3.680067 2.445821 3.028756 1.090161 0.000000 11 H 4.232231 3.680077 3.680026 1.090167 1.786519 12 H 3.680048 3.028817 2.445763 1.090165 1.786519 13 C 2.686433 2.686479 3.408877 2.464876 2.686468 14 H 3.028770 2.445822 3.680069 2.686464 2.445822 15 H 2.445762 3.028804 3.680047 3.408881 3.680084 16 H 3.680027 3.680077 4.232231 2.686391 3.028748 17 N 2.128900 2.128935 2.128900 1.509423 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686386 3.408880 0.000000 14 H 3.028734 3.680083 1.090162 0.000000 15 H 3.679984 4.232264 1.090166 1.786519 0.000000 16 H 2.445648 3.679984 1.090167 1.786519 1.786520 17 N 2.128913 2.128929 1.509423 2.128936 2.128929 16 17 16 H 0.000000 17 N 2.128913 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174898 4.6174492 4.6174141 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903905544 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273221 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47842 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928719 0.390123 0.390120 0.390121 -0.045925 -0.002990 2 H 0.390123 0.499897 -0.023036 -0.023036 0.003862 0.000010 3 H 0.390120 -0.023036 0.499894 -0.023036 -0.002990 0.003156 4 H 0.390121 -0.023036 -0.023036 0.499894 -0.002990 -0.000389 5 C -0.045925 0.003862 -0.002990 -0.002990 4.928680 0.390123 6 H -0.002990 0.000010 0.003156 -0.000389 0.390123 0.499901 7 H 0.003862 -0.000192 0.000010 0.000010 0.390122 -0.023037 8 H -0.002990 0.000010 -0.000389 0.003156 0.390123 -0.023037 9 C -0.045927 -0.002990 0.003862 -0.002990 -0.045923 0.003862 10 H 0.003862 0.000010 -0.000192 0.000010 -0.002989 0.000010 11 H -0.002990 0.003156 0.000010 -0.000389 0.003862 -0.000192 12 H -0.002990 -0.000389 0.000010 0.003156 -0.002990 0.000010 13 C -0.045927 -0.002990 -0.002990 0.003862 -0.045923 -0.002990 14 H 0.003862 0.000010 0.000010 -0.000192 -0.002989 -0.000389 15 H -0.002990 -0.000389 0.003156 0.000010 -0.002990 0.003156 16 H -0.002990 0.003156 -0.000389 0.000010 0.003862 0.000010 17 N 0.240689 -0.028839 -0.028838 -0.028838 0.240683 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045927 0.003862 -0.002990 -0.002990 2 H -0.000192 0.000010 -0.002990 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003862 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002990 0.000010 -0.000389 0.003156 5 C 0.390122 0.390123 -0.045923 -0.002989 0.003862 -0.002990 6 H -0.023037 -0.023037 0.003862 0.000010 -0.000192 0.000010 7 H 0.499896 -0.023037 -0.002990 0.003155 0.000010 -0.000389 8 H -0.023037 0.499901 -0.002990 -0.000389 0.000010 0.003156 9 C -0.002990 -0.002990 4.928704 0.390122 0.390122 0.390122 10 H 0.003155 -0.000389 0.390122 0.499893 -0.023036 -0.023036 11 H 0.000010 0.000010 0.390122 -0.023036 0.499901 -0.023037 12 H -0.000389 0.003156 0.390122 -0.023036 -0.023037 0.499896 13 C -0.002990 0.003862 -0.045925 -0.002989 -0.002990 0.003862 14 H 0.003155 0.000010 -0.002989 0.003155 -0.000389 0.000010 15 H -0.000389 0.000010 0.003862 0.000010 0.000010 -0.000192 16 H 0.000010 -0.000192 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028838 -0.028839 0.240685 -0.028838 -0.028840 -0.028838 13 14 15 16 17 1 C -0.045927 0.003862 -0.002990 -0.002990 0.240689 2 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 3 H -0.002990 0.000010 0.003156 -0.000389 -0.028838 4 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 5 C -0.045923 -0.002989 -0.002990 0.003862 0.240683 6 H -0.002990 -0.000389 0.003156 0.000010 -0.028839 7 H -0.002990 0.003155 -0.000389 0.000010 -0.028838 8 H 0.003862 0.000010 0.000010 -0.000192 -0.028839 9 C -0.045925 -0.002989 0.003862 -0.002990 0.240685 10 H -0.002989 0.003155 0.000010 -0.000389 -0.028838 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028840 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928704 0.390122 0.390122 0.390122 0.240685 14 H 0.390122 0.499893 -0.023036 -0.023036 -0.028838 15 H 0.390122 -0.023036 0.499896 -0.023037 -0.028838 16 H 0.390122 -0.023036 -0.023037 0.499901 -0.028840 17 N 0.240685 -0.028838 -0.028838 -0.028840 6.780347 Mulliken charges: 1 1 C -0.195639 2 H 0.181627 3 H 0.181631 4 H 0.181631 5 C -0.195610 6 H 0.181623 7 H 0.181628 8 H 0.181623 9 C -0.195627 10 H 0.181630 11 H 0.181625 12 H 0.181628 13 C -0.195627 14 H 0.181630 15 H 0.181628 16 H 0.181625 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349250 5 C 0.349265 9 C 0.349256 13 C 0.349256 17 N -0.397027 Electronic spatial extent (au): = 1768.7494 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3159 Y= 7.1843 Z= 0.0000 Tot= 14.2582 Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7415 YY= -15.0921 ZZ= -25.8377 XY= -18.4212 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4709 YY= -3.3627 ZZ= -14.1083 XY= -18.4212 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 116.6404 YYY= -100.6705 ZZZ= 0.0000 XYY= 39.2669 XXY= 8.5874 XXZ= -0.0002 XZZ= 66.8193 YZZ= -37.8409 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -968.2635 YYYY= -499.1219 ZZZZ= -171.5192 XXXY= 174.4661 XXXZ= 0.0023 YYYX= 256.1706 YYYZ= 0.0004 ZZZX= -0.0014 ZZZY= 0.0010 XXYY= -220.3113 XXZZ= -233.1533 YYZZ= -112.5687 XXYZ= -0.0006 YYXZ= -0.0002 ZZXY= 102.3907 N-N= 2.130903905544D+02 E-N=-9.116414507178D+02 KE= 2.120121137944D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000161 0.000000076 -0.000000365 2 1 0.000000107 -0.000000220 0.000000012 3 1 0.000000042 0.000000066 0.000000178 4 1 -0.000000082 -0.000000080 0.000000162 5 6 0.000000070 -0.000000414 -0.000000480 6 1 0.000000118 0.000000057 0.000000121 7 1 0.000000023 0.000000050 0.000000005 8 1 -0.000000095 -0.000000097 0.000000252 9 6 -0.000000221 -0.000000343 0.000000071 10 1 0.000000286 0.000000076 0.000000011 11 1 -0.000000044 0.000000189 -0.000000102 12 1 0.000000020 -0.000000053 0.000000102 13 6 0.000000281 -0.000000755 -0.000000544 14 1 0.000000032 0.000000060 0.000000049 15 1 0.000000002 0.000000212 0.000000238 16 1 -0.000000176 0.000000342 0.000000071 17 7 -0.000000202 0.000000835 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000835 RMS 0.000000248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000108 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 0.04746 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 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 0.31408 Eigenvalues --- 0.31409 0.31409 0.31409 0.34793 0.34793 Eigenvalues --- 0.34793 0.34793 0.34793 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 RFO step: Lambda= 0.00000000D+00 EMin= 2.44204598D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R8 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 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 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A3 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A6 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A10 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A11 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A12 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A13 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A18 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04721 D8 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D10 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D15 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D16 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D17 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D18 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D22 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D25 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D26 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D27 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04724 0.00000 0.00000 0.00000 0.00000 1.04725 D31 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04718 D32 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D33 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 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 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000006 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-2.528218D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0451 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0451 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8896 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0459 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8913 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8914 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0461 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0459 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8892 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0461 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8917 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8893 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0457 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0458 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8915 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0454 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8894 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8907 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0457 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0457 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8915 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0455 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8907 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8894 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4709 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4698 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4698 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4728 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4729 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9997 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9988 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9993 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.001 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9981 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0004 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0005 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9987 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9992 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9982 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9999 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9997 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0012 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0007 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9997 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9993 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9987 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9995 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9998 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0032 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0005 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9998 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9968 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9986 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0011 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9959 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0003 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0026 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9992 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0005 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -179.9966 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9997 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -59.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073504 1.495572 -0.000114 2 1 0 -4.426530 2.526987 -0.000190 3 1 0 -4.426359 0.979786 -0.893380 4 1 0 -4.426494 0.979871 0.893147 5 6 0 -2.060815 0.072658 0.000113 6 1 0 -2.429305 -0.432076 -0.893143 7 1 0 -0.970707 0.083775 0.000190 8 1 0 -2.429432 -0.431980 0.893370 9 6 0 -2.061123 2.207391 1.232439 10 1 0 -0.971016 2.201978 1.222997 11 1 0 -2.429808 3.233277 1.222741 12 1 0 -2.429753 1.686182 2.116132 13 6 0 -2.060937 2.207262 -1.232437 14 1 0 -0.970831 2.201859 -1.222825 15 1 0 -2.429424 1.685954 -2.116132 16 1 0 -2.429631 3.233146 -1.222907 17 7 0 -2.564072 1.495707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786510 0.000000 4 H 1.090167 1.786510 1.786527 0.000000 5 C 2.464873 3.408862 2.686449 2.686444 0.000000 6 H 2.686395 3.679990 2.445727 3.028727 1.090159 7 H 3.408888 4.232257 3.680059 3.680058 1.090165 8 H 2.686400 3.679991 3.028742 2.445727 1.090159 9 C 2.464863 2.686385 3.408880 2.686430 2.464896 10 H 3.408877 3.679999 4.232281 3.680037 2.686468 11 H 2.686397 2.445671 3.680001 3.028733 3.408884 12 H 2.686400 3.028678 3.680026 2.445719 2.686468 13 C 2.464863 2.686389 2.686425 3.408879 2.464896 14 H 3.408877 3.680000 3.680037 4.232281 2.686473 15 H 2.686406 3.028693 2.445720 3.680027 2.686464 16 H 2.686392 2.445670 3.028720 3.679999 3.408884 17 N 1.509432 2.128917 2.128947 2.128947 1.509416 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786513 1.786520 0.000000 9 C 3.408877 2.686483 2.686429 0.000000 10 H 3.680067 2.445821 3.028756 1.090161 0.000000 11 H 4.232231 3.680077 3.680026 1.090167 1.786519 12 H 3.680048 3.028817 2.445763 1.090165 1.786519 13 C 2.686433 2.686479 3.408877 2.464876 2.686468 14 H 3.028770 2.445822 3.680069 2.686464 2.445822 15 H 2.445762 3.028804 3.680047 3.408881 3.680084 16 H 3.680027 3.680077 4.232231 2.686391 3.028748 17 N 2.128900 2.128935 2.128900 1.509423 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686386 3.408880 0.000000 14 H 3.028734 3.680083 1.090162 0.000000 15 H 3.679984 4.232264 1.090166 1.786519 0.000000 16 H 2.445648 3.679984 1.090167 1.786519 1.786520 17 N 2.128913 2.128929 1.509423 2.128936 2.128929 16 17 16 H 0.000000 17 N 2.128913 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174898 4.6174492 4.6174141 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\27- Jan-2014\0\\# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conver=9\\N(CH3)4+ Optimisation\\1,1\C,-4.073504,1. 495572,-0.000114\H,-4.42653,2.526987,-0.00019\H,-4.426359,0.979786,-0. 89338\H,-4.426494,0.979871,0.893147\C,-2.060815,0.072658,0.000113\H,-2 .429305,-0.432076,-0.893143\H,-0.970707,0.083775,0.00019\H,-2.429432,- 0.43198,0.89337\C,-2.061123,2.207391,1.232439\H,-0.971016,2.201978,1.2 22997\H,-2.429808,3.233277,1.222741\H,-2.429753,1.686182,2.116132\C,-2 .060937,2.207262,-1.232437\H,-0.970831,2.201859,-1.222825\H,-2.429424, 1.685954,-2.116132\H,-2.429631,3.233146,-1.222907\N,-2.564072,1.495707 ,0.\\Version=ES64L-G09RevD.01\HF=-214.1812732\RMSD=7.522e-10\RMSF=2.48 1e-07\Dipole=-0.0000109,0.000009,0.0000003\Quadrupole=12.9892137,-2.50 00595,-10.4891542,-13.6957098,-0.0000031,0.0000013\PG=C01 [X(C4H12N1)] \\@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 2 minutes 3.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:01:52 2014. 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=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=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 --------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.073504,1.495572,-0.000114 H,0,-4.42653,2.526987,-0.00019 H,0,-4.426359,0.979786,-0.89338 H,0,-4.426494,0.979871,0.893147 C,0,-2.060815,0.072658,0.000113 H,0,-2.429305,-0.432076,-0.893143 H,0,-0.970707,0.083775,0.00019 H,0,-2.429432,-0.43198,0.89337 C,0,-2.061123,2.207391,1.232439 H,0,-0.971016,2.201978,1.222997 H,0,-2.429808,3.233277,1.222741 H,0,-2.429753,1.686182,2.116132 C,0,-2.060937,2.207262,-1.232437 H,0,-0.970831,2.201859,-1.222825 H,0,-2.429424,1.685954,-2.116132 H,0,-2.429631,3.233146,-1.222907 N,0,-2.564072,1.495707,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5094 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5094 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5094 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5094 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0451 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0451 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8896 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0459 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8913 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8914 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0461 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0459 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8892 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0461 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.8917 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.8893 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0457 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0458 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8915 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0454 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8894 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.8907 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0457 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0457 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8915 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0455 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.8907 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8894 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4709 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4698 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4698 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4728 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4729 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 179.9997 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 59.9988 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -59.9993 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -60.001 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 179.9981 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 60.0004 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -60.0005 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -179.9987 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.9992 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) 179.9982 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -59.9999 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 179.9997 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -60.0012 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 60.0007 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -59.9997 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 59.9993 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) -179.9987 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 179.9995 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 59.9998 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0032 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.0005 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) 179.9998 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 59.9968 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 59.9986 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.0011 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 179.9959 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -60.0003 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 60.0026 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) -59.9992 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 60.0005 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -179.9966 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 179.9997 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) -59.9974 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 6 0 -4.073504 1.495572 -0.000114 2 1 0 -4.426530 2.526987 -0.000190 3 1 0 -4.426359 0.979786 -0.893380 4 1 0 -4.426494 0.979871 0.893147 5 6 0 -2.060815 0.072658 0.000113 6 1 0 -2.429305 -0.432076 -0.893143 7 1 0 -0.970707 0.083775 0.000190 8 1 0 -2.429432 -0.431980 0.893370 9 6 0 -2.061123 2.207391 1.232439 10 1 0 -0.971016 2.201978 1.222997 11 1 0 -2.429808 3.233277 1.222741 12 1 0 -2.429753 1.686182 2.116132 13 6 0 -2.060937 2.207262 -1.232437 14 1 0 -0.970831 2.201859 -1.222825 15 1 0 -2.429424 1.685954 -2.116132 16 1 0 -2.429631 3.233146 -1.222907 17 7 0 -2.564072 1.495707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786510 0.000000 4 H 1.090167 1.786510 1.786527 0.000000 5 C 2.464873 3.408862 2.686449 2.686444 0.000000 6 H 2.686395 3.679990 2.445727 3.028727 1.090159 7 H 3.408888 4.232257 3.680059 3.680058 1.090165 8 H 2.686400 3.679991 3.028742 2.445727 1.090159 9 C 2.464863 2.686385 3.408880 2.686430 2.464896 10 H 3.408877 3.679999 4.232281 3.680037 2.686468 11 H 2.686397 2.445671 3.680001 3.028733 3.408884 12 H 2.686400 3.028678 3.680026 2.445719 2.686468 13 C 2.464863 2.686389 2.686425 3.408879 2.464896 14 H 3.408877 3.680000 3.680037 4.232281 2.686473 15 H 2.686406 3.028693 2.445720 3.680027 2.686464 16 H 2.686392 2.445670 3.028720 3.679999 3.408884 17 N 1.509432 2.128917 2.128947 2.128947 1.509416 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786513 1.786520 0.000000 9 C 3.408877 2.686483 2.686429 0.000000 10 H 3.680067 2.445821 3.028756 1.090161 0.000000 11 H 4.232231 3.680077 3.680026 1.090167 1.786519 12 H 3.680048 3.028817 2.445763 1.090165 1.786519 13 C 2.686433 2.686479 3.408877 2.464876 2.686468 14 H 3.028770 2.445822 3.680069 2.686464 2.445822 15 H 2.445762 3.028804 3.680047 3.408881 3.680084 16 H 3.680027 3.680077 4.232231 2.686391 3.028748 17 N 2.128900 2.128935 2.128900 1.509423 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686386 3.408880 0.000000 14 H 3.028734 3.680083 1.090162 0.000000 15 H 3.679984 4.232264 1.090166 1.786519 0.000000 16 H 2.445648 3.679984 1.090167 1.786519 1.786520 17 N 2.128913 2.128929 1.509423 2.128936 2.128929 16 17 16 H 0.000000 17 N 2.128913 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174898 4.6174492 4.6174141 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903905544 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess 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. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273221 A.U. after 1 cycles NFock= 1 Conv=0.32D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=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=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 2.15D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.42D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.76D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.82D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.42D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 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. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47842 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928719 0.390123 0.390120 0.390121 -0.045925 -0.002990 2 H 0.390123 0.499897 -0.023036 -0.023036 0.003862 0.000010 3 H 0.390120 -0.023036 0.499894 -0.023036 -0.002990 0.003156 4 H 0.390121 -0.023036 -0.023036 0.499893 -0.002990 -0.000389 5 C -0.045925 0.003862 -0.002990 -0.002990 4.928680 0.390123 6 H -0.002990 0.000010 0.003156 -0.000389 0.390123 0.499901 7 H 0.003862 -0.000192 0.000010 0.000010 0.390122 -0.023037 8 H -0.002990 0.000010 -0.000389 0.003156 0.390123 -0.023037 9 C -0.045927 -0.002990 0.003862 -0.002990 -0.045923 0.003862 10 H 0.003862 0.000010 -0.000192 0.000010 -0.002989 0.000010 11 H -0.002990 0.003156 0.000010 -0.000389 0.003862 -0.000192 12 H -0.002990 -0.000389 0.000010 0.003156 -0.002990 0.000010 13 C -0.045927 -0.002990 -0.002990 0.003862 -0.045923 -0.002990 14 H 0.003862 0.000010 0.000010 -0.000192 -0.002989 -0.000389 15 H -0.002990 -0.000389 0.003156 0.000010 -0.002990 0.003156 16 H -0.002990 0.003156 -0.000389 0.000010 0.003862 0.000010 17 N 0.240689 -0.028839 -0.028838 -0.028838 0.240683 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045927 0.003862 -0.002990 -0.002990 2 H -0.000192 0.000010 -0.002990 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003862 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002990 0.000010 -0.000389 0.003156 5 C 0.390122 0.390123 -0.045923 -0.002989 0.003862 -0.002990 6 H -0.023037 -0.023037 0.003862 0.000010 -0.000192 0.000010 7 H 0.499896 -0.023037 -0.002990 0.003155 0.000010 -0.000389 8 H -0.023037 0.499901 -0.002990 -0.000389 0.000010 0.003156 9 C -0.002990 -0.002990 4.928704 0.390122 0.390122 0.390122 10 H 0.003155 -0.000389 0.390122 0.499893 -0.023036 -0.023036 11 H 0.000010 0.000010 0.390122 -0.023036 0.499901 -0.023037 12 H -0.000389 0.003156 0.390122 -0.023036 -0.023037 0.499896 13 C -0.002990 0.003862 -0.045925 -0.002989 -0.002990 0.003862 14 H 0.003155 0.000010 -0.002989 0.003155 -0.000389 0.000010 15 H -0.000389 0.000010 0.003862 0.000010 0.000010 -0.000192 16 H 0.000010 -0.000192 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028838 -0.028839 0.240685 -0.028838 -0.028840 -0.028838 13 14 15 16 17 1 C -0.045927 0.003862 -0.002990 -0.002990 0.240689 2 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 3 H -0.002990 0.000010 0.003156 -0.000389 -0.028838 4 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 5 C -0.045923 -0.002989 -0.002990 0.003862 0.240683 6 H -0.002990 -0.000389 0.003156 0.000010 -0.028839 7 H -0.002990 0.003155 -0.000389 0.000010 -0.028838 8 H 0.003862 0.000010 0.000010 -0.000192 -0.028839 9 C -0.045925 -0.002989 0.003862 -0.002990 0.240685 10 H -0.002989 0.003155 0.000010 -0.000389 -0.028838 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028840 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928704 0.390122 0.390122 0.390122 0.240685 14 H 0.390122 0.499893 -0.023036 -0.023036 -0.028838 15 H 0.390122 -0.023036 0.499896 -0.023037 -0.028838 16 H 0.390122 -0.023036 -0.023037 0.499901 -0.028840 17 N 0.240685 -0.028838 -0.028838 -0.028840 6.780347 Mulliken charges: 1 1 C -0.195639 2 H 0.181627 3 H 0.181631 4 H 0.181631 5 C -0.195610 6 H 0.181623 7 H 0.181628 8 H 0.181623 9 C -0.195627 10 H 0.181630 11 H 0.181625 12 H 0.181628 13 C -0.195627 14 H 0.181630 15 H 0.181628 16 H 0.181625 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349250 5 C 0.349265 9 C 0.349256 13 C 0.349256 17 N -0.397027 APT charges: 1 1 C 0.190839 2 H 0.049966 3 H 0.049966 4 H 0.049966 5 C 0.190846 6 H 0.049959 7 H 0.049964 8 H 0.049959 9 C 0.190846 10 H 0.049966 11 H 0.049962 12 H 0.049968 13 C 0.190846 14 H 0.049966 15 H 0.049968 16 H 0.049962 17 N -0.362950 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340737 5 C 0.340728 9 C 0.340743 13 C 0.340742 17 N -0.362950 Electronic spatial extent (au): = 1768.7494 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3159 Y= 7.1843 Z= 0.0000 Tot= 14.2582 Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7415 YY= -15.0921 ZZ= -25.8377 XY= -18.4212 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4709 YY= -3.3627 ZZ= -14.1083 XY= -18.4212 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 116.6404 YYY= -100.6705 ZZZ= 0.0000 XYY= 39.2669 XXY= 8.5874 XXZ= -0.0002 XZZ= 66.8193 YZZ= -37.8409 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -968.2635 YYYY= -499.1219 ZZZZ= -171.5192 XXXY= 174.4661 XXXZ= 0.0023 YYYX= 256.1706 YYYZ= 0.0004 ZZZX= -0.0014 ZZZY= 0.0010 XXYY= -220.3113 XXZZ= -233.1533 YYZZ= -112.5687 XXYZ= -0.0006 YYXZ= -0.0002 ZZXY= 102.3907 N-N= 2.130903905544D+02 E-N=-9.116414510220D+02 KE= 2.120121139067D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.536 0.000 0.000 63.537 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4462 -2.0704 -0.0009 0.0004 0.0008 3.9335 Low frequencies --- 183.7602 288.3981 288.8993 Diagonal vibrational polarizability: 1.4006115 1.4002901 1.4006995 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 183.7599 288.3980 288.8993 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0201 0.0506 0.0508 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 2 1 0.00 0.00 0.29 0.00 0.00 0.32 0.00 0.00 -0.38 3 1 0.00 0.25 -0.15 -0.02 0.25 -0.11 -0.01 -0.35 0.22 4 1 0.00 -0.25 -0.15 0.02 -0.25 -0.11 0.01 0.35 0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 6 1 -0.24 -0.08 0.14 0.39 0.13 -0.23 0.10 0.06 -0.10 7 1 0.00 0.00 -0.29 0.00 0.00 0.49 0.00 0.00 0.10 8 1 0.24 0.08 0.14 -0.39 -0.13 -0.23 -0.10 -0.06 -0.10 9 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 -0.02 0.01 10 1 0.00 -0.25 0.14 0.02 -0.07 0.02 0.01 -0.27 0.14 11 1 0.23 0.08 -0.14 0.10 0.04 -0.07 0.25 0.06 -0.11 12 1 -0.23 0.17 0.00 -0.05 0.08 0.00 -0.21 0.13 0.00 13 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.02 0.01 14 1 0.00 0.25 0.14 -0.02 0.07 0.02 -0.01 0.26 0.13 15 1 0.23 -0.17 0.00 0.05 -0.08 0.00 0.21 -0.13 0.00 16 1 -0.23 -0.08 -0.14 -0.10 -0.04 -0.07 -0.24 -0.06 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.1370 360.9413 361.1027 Red. masses -- 1.0331 2.3450 2.3457 Frc consts -- 0.0509 0.1800 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.17 0.00 0.00 0.00 0.17 2 1 0.02 0.04 0.00 0.18 0.24 0.00 0.00 0.00 0.24 3 1 -0.01 0.04 0.00 -0.09 0.24 0.00 -0.15 0.00 0.24 4 1 -0.01 0.04 0.00 -0.09 0.24 0.00 0.15 0.00 0.24 5 6 -0.03 -0.01 0.00 0.16 0.06 0.00 0.00 0.00 -0.17 6 1 -0.04 0.00 0.00 0.26 0.00 0.00 -0.05 0.15 -0.24 7 1 -0.03 -0.03 0.00 0.16 0.25 0.00 0.00 0.00 -0.24 8 1 -0.04 0.00 0.00 0.26 0.00 0.00 0.05 -0.15 -0.24 9 6 0.01 -0.01 0.00 -0.08 -0.12 0.10 -0.14 0.10 0.00 10 1 0.01 0.33 -0.21 -0.08 -0.12 0.21 -0.14 0.21 0.12 11 1 -0.31 -0.12 0.21 -0.08 -0.12 0.21 -0.25 0.06 -0.12 12 1 0.35 -0.25 0.00 -0.17 -0.24 -0.01 -0.20 0.14 0.00 13 6 0.01 -0.01 0.00 -0.08 -0.12 -0.10 0.14 -0.10 0.00 14 1 0.01 0.33 0.21 -0.08 -0.12 -0.21 0.14 -0.21 0.12 15 1 0.35 -0.25 0.00 -0.17 -0.24 0.01 0.20 -0.14 0.00 16 1 -0.31 -0.12 -0.21 -0.08 -0.12 -0.21 0.25 -0.06 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.6077 455.9105 456.0671 Red. masses -- 2.3645 2.3656 2.3664 Frc consts -- 0.2892 0.2897 0.2900 IR Inten -- 0.2457 0.2466 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.00 0.13 0.20 0.00 0.00 2 1 0.28 0.23 0.00 0.00 0.00 0.24 0.18 -0.01 0.00 3 1 -0.14 0.24 -0.01 -0.24 -0.01 0.23 0.19 0.00 0.00 4 1 -0.14 0.24 0.01 0.24 0.01 0.23 0.19 0.00 -0.01 5 6 0.10 -0.16 0.00 0.00 0.00 0.13 -0.09 -0.10 0.00 6 1 0.14 -0.18 -0.01 0.07 -0.23 0.23 -0.24 -0.01 0.00 7 1 0.10 -0.05 0.00 0.00 0.00 0.24 -0.09 -0.38 0.00 8 1 0.14 -0.18 0.01 -0.07 0.23 0.23 -0.24 -0.01 0.00 9 6 -0.05 0.06 -0.13 -0.09 -0.13 -0.09 -0.09 0.05 0.09 10 1 -0.05 0.17 -0.12 -0.09 -0.13 0.02 -0.09 0.19 0.33 11 1 -0.14 0.02 -0.35 -0.09 -0.13 0.02 -0.23 0.00 0.01 12 1 -0.01 0.23 -0.01 -0.16 -0.23 -0.18 -0.23 0.01 0.01 13 6 -0.05 0.06 0.13 0.09 0.13 -0.09 -0.09 0.05 -0.09 14 1 -0.05 0.17 0.12 0.09 0.13 0.02 -0.09 0.19 -0.33 15 1 -0.01 0.23 0.01 0.16 0.23 -0.18 -0.23 0.01 -0.01 16 1 -0.14 0.02 0.35 0.09 0.13 0.02 -0.23 0.00 -0.01 17 7 0.00 -0.15 0.00 0.00 0.00 -0.15 0.15 0.00 0.00 10 11 12 A A A Frequencies -- 735.9256 939.9258 939.9429 Red. masses -- 4.0021 2.6865 2.6877 Frc consts -- 1.2770 1.3984 1.3991 IR Inten -- 0.0000 21.8357 21.8341 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.00 0.00 0.00 0.06 -0.11 0.05 0.00 2 1 0.25 -0.01 0.00 0.00 0.00 -0.12 -0.44 -0.05 0.00 3 1 0.25 0.00 0.01 0.36 0.02 -0.09 0.11 -0.10 0.01 4 1 0.25 0.00 -0.01 -0.35 -0.02 -0.09 0.11 -0.10 -0.01 5 6 -0.09 0.25 0.00 0.00 0.00 0.06 0.10 -0.14 0.00 6 1 -0.08 0.23 0.01 -0.10 0.34 -0.09 -0.10 0.01 0.00 7 1 -0.09 0.23 0.00 0.00 0.00 -0.12 0.10 -0.40 0.00 8 1 -0.08 0.23 -0.01 0.10 -0.34 -0.09 -0.10 0.01 0.00 9 6 -0.09 -0.12 -0.21 -0.08 -0.12 -0.14 -0.03 -0.03 -0.14 10 1 -0.09 -0.11 -0.20 -0.08 -0.06 -0.23 -0.03 -0.06 0.08 11 1 -0.08 -0.12 -0.20 -0.03 -0.10 -0.23 0.00 -0.01 0.16 12 1 -0.08 -0.11 -0.21 0.07 0.09 0.05 -0.15 -0.24 -0.32 13 6 -0.09 -0.12 0.21 0.08 0.12 -0.14 -0.03 -0.03 0.14 14 1 -0.09 -0.11 0.20 0.08 0.06 -0.23 -0.03 -0.06 -0.08 15 1 -0.08 -0.11 0.21 -0.07 -0.09 0.05 -0.15 -0.24 0.32 16 1 -0.08 -0.12 0.20 0.03 0.10 -0.23 0.00 -0.01 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.24 0.11 0.21 0.00 13 14 15 A A A Frequencies -- 940.0479 1076.8418 1076.8559 Red. masses -- 2.6873 1.1940 1.1939 Frc consts -- 1.3992 0.8157 0.8157 IR Inten -- 21.8252 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.03 0.00 0.00 0.00 0.07 0.00 -0.08 0.00 2 1 -0.05 -0.06 0.00 0.00 0.00 -0.16 0.45 0.07 0.00 3 1 0.23 -0.04 0.03 0.35 0.04 -0.09 -0.22 0.16 -0.05 4 1 0.23 -0.04 -0.03 -0.35 -0.04 -0.09 -0.23 0.16 0.05 5 6 0.02 -0.18 0.00 0.00 0.00 0.01 0.07 0.03 0.00 6 1 0.15 -0.22 -0.03 -0.01 0.06 -0.02 -0.22 0.15 0.05 7 1 0.01 0.18 0.00 0.00 0.00 -0.02 0.08 -0.45 0.00 8 1 0.15 -0.22 0.03 0.01 -0.06 -0.02 -0.23 0.17 -0.05 9 6 -0.05 0.04 0.02 0.06 0.03 -0.04 -0.04 0.03 0.00 10 1 -0.05 -0.22 -0.29 0.06 0.08 0.36 -0.04 -0.16 -0.17 11 1 0.20 0.13 0.26 -0.12 -0.03 0.14 0.14 0.09 0.16 12 1 0.12 -0.04 0.04 -0.22 -0.19 -0.29 0.09 -0.06 0.00 13 6 -0.05 0.04 -0.02 -0.06 -0.03 -0.04 -0.04 0.03 0.00 14 1 -0.05 -0.22 0.29 -0.06 -0.08 0.36 -0.04 -0.16 0.17 15 1 0.12 -0.04 -0.04 0.22 0.19 -0.29 0.09 -0.06 0.00 16 1 0.20 0.13 -0.26 0.12 0.03 0.14 0.14 0.09 -0.17 17 7 -0.21 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.8720 1183.6581 1183.7239 Red. masses -- 1.1940 1.3055 1.3053 Frc consts -- 0.8158 1.0777 1.0776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.08 0.00 0.00 0.00 0.08 2 1 0.01 0.00 0.09 -0.37 -0.04 0.00 0.00 0.00 -0.16 3 1 -0.19 -0.02 0.05 0.18 -0.13 0.05 0.32 0.05 -0.07 4 1 0.18 0.02 0.05 0.18 -0.13 -0.05 -0.32 -0.05 -0.07 5 6 0.00 0.00 0.08 0.08 0.03 0.00 0.00 0.00 -0.08 6 1 -0.09 0.39 -0.10 -0.18 0.13 0.05 0.06 -0.32 0.07 7 1 0.00 -0.01 -0.18 0.08 -0.36 0.00 0.00 0.00 0.16 8 1 0.08 -0.38 -0.10 -0.18 0.13 -0.05 -0.06 0.32 0.07 9 6 -0.03 0.06 -0.02 -0.04 -0.05 0.05 -0.07 0.05 0.00 10 1 -0.03 -0.22 -0.09 -0.04 0.03 -0.23 -0.07 -0.22 -0.23 11 1 0.16 0.13 0.34 0.04 -0.03 -0.22 0.19 0.14 0.23 12 1 0.03 -0.20 -0.15 0.14 0.20 0.28 0.13 -0.09 0.00 13 6 0.03 -0.06 -0.02 -0.04 -0.05 -0.05 0.07 -0.05 0.00 14 1 0.03 0.21 -0.08 -0.04 0.03 0.22 0.07 0.22 -0.23 15 1 -0.03 0.20 -0.15 0.14 0.20 -0.28 -0.13 0.09 0.00 16 1 -0.15 -0.13 0.34 0.04 -0.03 0.22 -0.19 -0.14 0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.5907 1305.6129 1305.6427 Red. masses -- 2.0674 2.0677 2.0673 Frc consts -- 2.0763 2.0767 2.0764 IR Inten -- 1.0876 1.0884 1.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 0.00 0.11 0.07 0.00 0.00 2 1 -0.38 -0.02 0.00 0.00 0.00 -0.29 -0.03 -0.03 0.00 3 1 0.19 -0.22 0.12 0.32 0.12 -0.09 -0.04 0.02 0.03 4 1 0.18 -0.22 -0.12 -0.33 -0.11 -0.09 -0.04 0.02 -0.03 5 6 0.01 0.07 0.00 0.00 0.00 0.11 0.10 0.01 0.00 6 1 -0.07 0.01 0.07 0.00 0.34 -0.09 -0.27 0.11 0.10 7 1 0.02 -0.17 0.00 0.00 0.00 -0.29 0.10 -0.32 0.00 8 1 -0.07 0.00 -0.07 0.00 -0.34 -0.09 -0.27 0.11 -0.10 9 6 0.00 0.10 -0.02 -0.01 -0.02 0.08 0.10 -0.01 -0.01 10 1 -0.01 -0.26 0.06 -0.01 0.06 -0.20 0.10 0.17 0.28 11 1 0.03 0.11 0.28 0.06 0.00 -0.20 -0.27 -0.14 -0.05 12 1 0.03 -0.24 -0.20 0.05 0.08 0.16 -0.27 0.04 -0.14 13 6 0.00 0.10 0.02 0.01 0.01 0.08 0.10 -0.01 0.01 14 1 -0.01 -0.26 -0.06 0.01 -0.05 -0.20 0.10 0.17 -0.28 15 1 0.03 -0.24 0.20 -0.06 -0.08 0.16 -0.27 0.04 0.14 16 1 0.03 0.11 -0.28 -0.06 -0.01 -0.19 -0.27 -0.14 0.05 17 7 0.00 -0.22 0.00 0.00 0.00 -0.22 -0.22 0.00 0.00 22 23 24 A A A Frequencies -- 1454.7641 1454.8461 1455.0768 Red. masses -- 1.1446 1.1446 1.1445 Frc consts -- 1.4272 1.4274 1.4277 IR Inten -- 5.3876 5.3957 5.4219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 0.00 2 1 0.39 0.15 0.00 0.00 0.00 0.03 -0.25 -0.09 0.00 3 1 0.40 -0.09 -0.13 -0.01 -0.01 0.01 -0.23 0.03 0.09 4 1 0.40 -0.09 0.13 0.01 0.01 0.01 -0.23 0.03 -0.09 5 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 0.00 6 1 -0.07 0.08 -0.02 -0.01 -0.02 0.01 -0.23 0.40 -0.15 7 1 0.01 0.08 0.00 0.00 0.00 0.03 0.01 0.49 0.00 8 1 -0.07 0.08 0.02 0.01 0.02 0.01 -0.23 0.40 0.15 9 6 -0.01 -0.02 -0.04 0.03 0.04 0.06 -0.01 -0.01 -0.02 10 1 0.00 0.13 0.24 0.01 -0.21 -0.34 -0.01 0.04 0.10 11 1 0.11 0.03 0.24 -0.20 -0.06 -0.34 0.07 0.02 0.11 12 1 0.11 0.18 0.14 -0.20 -0.28 -0.23 0.08 0.06 0.06 13 6 -0.01 -0.02 0.04 -0.03 -0.04 0.06 -0.01 -0.01 0.02 14 1 0.00 0.13 -0.24 -0.01 0.21 -0.34 -0.01 0.04 -0.10 15 1 0.11 0.18 -0.14 0.20 0.28 -0.23 0.08 0.06 -0.06 16 1 0.11 0.03 -0.24 0.20 0.06 -0.34 0.07 0.02 -0.11 17 7 -0.03 -0.02 0.00 0.00 0.00 0.04 0.02 -0.03 0.00 25 26 27 A A A Frequencies -- 1486.7626 1486.8986 1486.9681 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3594 1.3596 1.3597 IR Inten -- 0.0008 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 2 1 -0.22 -0.10 0.00 0.00 0.00 0.41 0.00 0.00 -0.15 3 1 0.11 0.31 -0.23 0.17 -0.22 0.04 -0.06 0.08 -0.01 4 1 0.11 0.31 0.23 -0.17 0.22 0.04 0.06 -0.08 -0.01 5 6 0.03 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.03 6 1 -0.25 -0.20 0.23 0.18 -0.06 -0.02 0.22 -0.08 -0.03 7 1 0.02 0.23 0.00 0.00 0.00 -0.28 0.00 0.00 -0.34 8 1 -0.25 -0.20 -0.23 -0.18 0.06 -0.02 -0.22 0.08 -0.03 9 6 -0.02 0.01 0.00 -0.03 0.01 0.01 0.01 0.03 -0.02 10 1 -0.01 -0.05 0.17 -0.02 0.04 0.20 0.01 -0.39 0.15 11 1 0.05 0.03 -0.16 0.16 0.07 -0.25 -0.34 -0.11 0.02 12 1 0.21 -0.15 0.00 0.25 -0.25 -0.03 0.19 0.10 0.11 13 6 -0.02 0.01 0.00 0.03 -0.01 0.01 -0.01 -0.03 -0.02 14 1 -0.01 -0.05 -0.17 0.02 -0.04 0.20 -0.01 0.39 0.15 15 1 0.21 -0.15 0.00 -0.25 0.25 -0.03 -0.19 -0.10 0.11 16 1 0.05 0.03 0.16 -0.16 -0.07 -0.25 0.34 0.11 0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.8013 1501.8694 1511.9241 Red. masses -- 1.0343 1.0343 1.1773 Frc consts -- 1.3745 1.3746 1.5856 IR Inten -- 0.0012 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 2 1 0.19 0.08 0.00 0.00 0.00 -0.35 0.26 0.11 0.00 3 1 -0.09 -0.25 0.19 -0.16 0.19 -0.03 0.26 -0.05 -0.09 4 1 -0.09 -0.25 -0.19 0.16 -0.19 -0.03 0.26 -0.05 0.09 5 6 0.02 0.01 0.00 0.00 0.00 -0.02 0.02 -0.06 0.00 6 1 -0.20 -0.17 0.19 -0.23 0.09 0.03 -0.14 0.23 -0.09 7 1 0.01 0.20 0.00 0.00 0.00 0.36 0.01 0.29 0.00 8 1 -0.20 -0.17 -0.19 0.23 -0.09 0.03 -0.14 0.23 0.09 9 6 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.02 0.03 0.05 10 1 0.00 0.31 -0.07 -0.01 -0.06 0.24 0.01 -0.14 -0.25 11 1 0.30 0.10 -0.07 0.06 0.03 -0.24 -0.14 -0.03 -0.25 12 1 -0.10 -0.14 -0.11 0.29 -0.20 0.00 -0.14 -0.20 -0.15 13 6 -0.01 -0.02 -0.01 0.02 -0.01 0.00 0.02 0.03 -0.05 14 1 0.00 0.31 0.06 0.01 0.07 0.24 0.01 -0.14 0.25 15 1 -0.10 -0.14 0.11 -0.29 0.20 0.00 -0.14 -0.20 0.15 16 1 0.30 0.10 0.07 -0.06 -0.03 -0.24 -0.14 -0.03 0.25 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.7903 1531.8295 1531.8559 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4627 1.4629 1.4629 IR Inten -- 53.4179 53.4242 53.4295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 2 1 -0.08 -0.03 0.00 -0.24 -0.09 0.00 0.00 0.00 0.42 3 1 0.03 0.08 -0.06 0.13 0.27 -0.21 0.22 -0.22 0.03 4 1 0.03 0.08 0.06 0.13 0.27 0.21 -0.22 0.22 0.03 5 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 6 1 -0.18 -0.17 0.18 0.13 0.14 -0.13 -0.29 0.13 0.03 7 1 0.00 0.23 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 8 1 -0.19 -0.17 -0.18 0.13 0.14 0.13 0.28 -0.14 0.03 9 6 0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 10 1 0.01 -0.04 -0.28 0.00 0.32 -0.14 0.01 -0.22 0.04 11 1 -0.15 -0.06 0.31 0.26 0.09 0.06 -0.21 -0.07 0.04 12 1 -0.29 0.27 0.04 -0.21 -0.07 -0.11 0.08 0.11 0.10 13 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 14 1 0.01 -0.04 0.28 0.00 0.32 0.14 -0.01 0.21 0.04 15 1 -0.29 0.28 -0.04 -0.21 -0.07 0.11 -0.08 -0.11 0.09 16 1 -0.15 -0.06 -0.31 0.27 0.09 -0.06 0.20 0.07 0.04 17 7 0.05 -0.01 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.05 34 35 36 A A A Frequencies -- 3087.2796 3087.2899 3087.3441 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7858 5.7859 5.7861 IR Inten -- 1.0638 1.0645 1.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 -0.15 0.47 0.00 -0.01 0.02 0.00 -0.02 0.07 0.00 3 1 -0.15 -0.24 -0.41 0.00 -0.01 -0.01 -0.02 -0.03 -0.05 4 1 -0.15 -0.24 0.41 -0.01 -0.01 0.02 -0.02 -0.03 0.05 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 6 1 0.08 0.10 0.19 0.01 0.01 0.02 -0.15 -0.20 -0.37 7 1 -0.22 -0.01 0.00 -0.02 0.00 0.00 0.45 0.01 0.00 8 1 0.08 0.10 -0.19 0.00 0.00 -0.01 -0.15 -0.20 0.37 9 6 0.00 0.00 0.01 0.01 0.02 0.03 0.01 0.01 0.02 10 1 -0.11 0.00 0.00 -0.41 0.01 0.01 -0.26 0.00 0.01 11 1 0.04 -0.11 0.00 0.14 -0.39 0.01 0.09 -0.24 0.01 12 1 0.04 0.06 -0.10 0.14 0.20 -0.32 0.09 0.13 -0.21 13 6 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.02 14 1 -0.14 0.00 0.00 0.41 -0.01 0.01 -0.25 0.00 -0.01 15 1 0.05 0.08 0.12 -0.14 -0.20 -0.32 0.09 0.13 0.20 16 1 0.05 -0.15 0.00 -0.14 0.38 0.01 0.08 -0.23 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3095.8546 3188.5095 3188.5207 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8305 6.6416 6.6417 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 2 1 -0.09 0.27 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 1 -0.09 -0.14 -0.24 -0.03 -0.05 -0.09 0.13 0.21 0.35 4 1 -0.09 -0.14 0.24 0.03 0.05 -0.09 -0.13 -0.21 0.35 5 6 -0.01 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 6 1 -0.10 -0.13 -0.24 0.15 0.19 0.34 -0.01 -0.02 -0.03 7 1 0.29 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 -0.10 -0.13 0.24 -0.14 -0.19 0.33 0.01 0.02 -0.03 9 6 -0.01 -0.01 -0.02 0.02 -0.05 0.02 -0.04 -0.01 0.03 10 1 0.29 0.00 -0.01 -0.14 -0.01 0.01 0.40 -0.01 -0.01 11 1 -0.10 0.27 -0.01 -0.16 0.42 -0.01 0.00 -0.01 0.00 12 1 -0.10 -0.14 0.23 0.11 0.15 -0.25 0.13 0.19 -0.31 13 6 -0.01 -0.01 0.02 -0.01 0.05 0.02 0.04 0.01 0.03 14 1 0.29 0.00 0.01 0.13 0.01 0.01 -0.40 0.01 -0.01 15 1 -0.10 -0.14 -0.23 -0.11 -0.15 -0.25 -0.13 -0.19 -0.31 16 1 -0.10 0.27 0.01 0.15 -0.42 -0.01 0.00 0.01 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.5821 3189.4253 3189.4661 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6419 6.6535 6.6536 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.05 0.00 -0.05 0.00 2 1 -0.16 0.48 0.00 0.00 0.01 0.01 -0.12 0.37 0.00 3 1 0.08 0.11 0.21 -0.10 -0.16 -0.28 0.06 0.09 0.17 4 1 0.08 0.11 -0.21 0.11 0.17 -0.28 0.06 0.08 -0.16 5 6 0.05 0.02 0.00 0.00 0.00 -0.05 -0.05 -0.02 0.00 6 1 -0.08 -0.11 -0.20 0.13 0.17 0.30 0.06 0.09 0.17 7 1 -0.49 -0.01 0.00 0.01 0.00 -0.01 0.42 0.01 0.00 8 1 -0.08 -0.11 0.21 -0.13 -0.16 0.30 0.07 0.10 -0.18 9 6 -0.03 0.02 0.00 -0.04 0.03 0.00 0.02 0.03 -0.03 10 1 0.24 0.00 -0.01 0.36 0.00 -0.01 -0.22 0.01 0.00 11 1 0.08 -0.23 0.01 0.11 -0.32 0.01 0.07 -0.18 0.00 12 1 -0.01 0.00 0.01 0.00 0.02 -0.02 -0.14 -0.20 0.33 13 6 -0.03 0.02 0.00 0.04 -0.02 0.00 0.02 0.03 0.03 14 1 0.25 0.00 0.01 -0.37 0.00 -0.01 -0.20 0.01 0.00 15 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.14 -0.20 -0.33 16 1 0.09 -0.25 -0.01 -0.11 0.31 0.01 0.08 -0.19 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.4701 3194.4912 3194.5170 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6664 6.6665 6.6666 IR Inten -- 0.7924 0.7934 0.7929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 -0.06 0.00 -0.01 0.00 2 1 -0.16 0.47 0.00 0.01 -0.01 -0.01 -0.03 0.08 0.00 3 1 0.08 0.12 0.22 0.13 0.20 0.34 0.01 0.01 0.02 4 1 0.07 0.10 -0.19 -0.14 -0.21 0.35 0.03 0.04 -0.07 5 6 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.02 0.00 6 1 0.02 0.03 0.05 0.16 0.21 0.37 0.07 0.09 0.18 7 1 0.07 0.00 0.00 0.03 0.00 -0.01 0.49 0.01 0.00 8 1 0.01 0.01 -0.02 -0.15 -0.19 0.34 0.09 0.12 -0.23 9 6 0.02 -0.05 0.02 0.01 0.02 -0.02 -0.05 0.00 0.02 10 1 -0.17 0.00 0.01 -0.10 0.01 0.00 0.46 -0.01 -0.01 11 1 -0.15 0.42 -0.01 0.06 -0.15 0.00 0.04 -0.13 0.01 12 1 0.10 0.12 -0.21 -0.10 -0.14 0.23 0.10 0.15 -0.25 13 6 0.02 -0.05 -0.02 -0.02 -0.02 -0.02 -0.05 0.00 -0.02 14 1 -0.16 0.00 -0.01 0.17 -0.01 0.00 0.44 -0.01 0.01 15 1 0.10 0.14 0.23 0.10 0.15 0.24 0.09 0.14 0.22 16 1 -0.16 0.43 0.01 -0.04 0.10 0.00 0.05 -0.15 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84899 390.85242 390.85540 X -0.05007 0.00980 0.99870 Y 0.99874 0.00432 0.05003 Z -0.00382 0.99994 -0.01000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61749 4.61745 4.61741 Zero-point vibrational energy 430850.6 (Joules/Mol) 102.97577 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.39 414.94 415.66 416.00 519.31 (Kelvin) 519.55 655.52 655.95 656.18 1058.83 1352.34 1352.37 1352.52 1549.33 1549.35 1549.38 1703.02 1703.11 1878.45 1878.48 1878.53 2093.08 2093.20 2093.53 2139.12 2139.31 2139.41 2160.75 2160.85 2175.32 2203.90 2203.96 2204.00 4441.90 4441.92 4441.99 4454.24 4587.55 4587.56 4587.65 4588.87 4588.92 4596.12 4596.15 4596.19 Zero-point correction= 0.164102 (Hartree/Particle) Thermal correction to Energy= 0.170749 Thermal correction to Enthalpy= 0.171693 Thermal correction to Gibbs Free Energy= 0.135173 Sum of electronic and zero-point Energies= -214.017171 Sum of electronic and thermal Energies= -214.010524 Sum of electronic and thermal Enthalpies= -214.009580 Sum of electronic and thermal Free Energies= -214.046100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.147 24.851 76.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.369 18.889 12.446 Vibration 1 0.631 1.862 2.290 Vibration 2 0.685 1.695 1.483 Vibration 3 0.685 1.694 1.480 Vibration 4 0.686 1.694 1.479 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.347 0.778 Q Log10(Q) Ln(Q) Total Bot 0.668191D-62 -62.175099 -143.163457 Total V=0 0.202570D+14 13.306575 30.639522 Vib (Bot) 0.304705D-74 -74.516121 -171.579709 Vib (Bot) 1 0.109158D+01 0.038054 0.087622 Vib (Bot) 2 0.663666D+00 -0.178050 -0.409976 Vib (Bot) 3 0.662334D+00 -0.178923 -0.411985 Vib (Bot) 4 0.661704D+00 -0.179336 -0.412936 Vib (Bot) 5 0.507494D+00 -0.294569 -0.678270 Vib (Bot) 6 0.507213D+00 -0.294810 -0.678825 Vib (Bot) 7 0.374674D+00 -0.426346 -0.981698 Vib (Bot) 8 0.374332D+00 -0.426742 -0.982611 Vib (Bot) 9 0.374156D+00 -0.426948 -0.983083 Vib (V=0) 0.923749D+01 0.965554 2.223270 Vib (V=0) 1 0.170064D+01 0.230612 0.531005 Vib (V=0) 2 0.133093D+01 0.124157 0.285882 Vib (V=0) 3 0.132987D+01 0.123810 0.285082 Vib (V=0) 4 0.132937D+01 0.123646 0.284704 Vib (V=0) 5 0.121243D+01 0.083655 0.192623 Vib (V=0) 6 0.121223D+01 0.083583 0.192458 Vib (V=0) 7 0.112480D+01 0.051077 0.117609 Vib (V=0) 8 0.112460D+01 0.050998 0.117427 Vib (V=0) 9 0.112449D+01 0.050957 0.117333 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874713D+05 4.941865 11.379066 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000154 0.000000073 -0.000000365 2 1 0.000000104 -0.000000213 0.000000012 3 1 0.000000041 0.000000066 0.000000176 4 1 -0.000000083 -0.000000081 0.000000164 5 6 0.000000067 -0.000000416 -0.000000480 6 1 0.000000119 0.000000059 0.000000124 7 1 0.000000020 0.000000051 0.000000005 8 1 -0.000000094 -0.000000095 0.000000249 9 6 -0.000000222 -0.000000346 0.000000071 10 1 0.000000287 0.000000076 0.000000011 11 1 -0.000000046 0.000000194 -0.000000103 12 1 0.000000021 -0.000000053 0.000000102 13 6 0.000000281 -0.000000758 -0.000000545 14 1 0.000000032 0.000000060 0.000000049 15 1 0.000000002 0.000000213 0.000000238 16 1 -0.000000178 0.000000346 0.000000071 17 7 -0.000000196 0.000000824 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000824 RMS 0.000000248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000415 RMS 0.000000108 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 --- 0.00163 0.00386 0.00387 0.00388 0.04777 Eigenvalues --- 0.04778 0.04778 0.04868 0.04870 0.04870 Eigenvalues --- 0.04942 0.04943 0.05224 0.05229 0.05232 Eigenvalues --- 0.12620 0.12621 0.12624 0.13230 0.13243 Eigenvalues --- 0.14411 0.16757 0.16758 0.16762 0.18162 Eigenvalues --- 0.18168 0.18172 0.19919 0.19920 0.29122 Eigenvalues --- 0.29122 0.29136 0.33015 0.35044 0.35044 Eigenvalues --- 0.35045 0.35136 0.35137 0.35242 0.35242 Eigenvalues --- 0.35243 0.35628 0.35628 0.35629 0.35727 Angle between quadratic step and forces= 77.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R8 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 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 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A3 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A6 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A10 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A11 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A12 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A13 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A18 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04721 D8 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D9 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D10 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D15 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D16 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D17 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D18 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D21 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04725 D22 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D25 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D26 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D27 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04724 0.00000 0.00000 0.00000 0.00000 1.04725 D31 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04718 D32 1.04721 0.00000 0.00000 0.00001 0.00001 1.04721 D33 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14153 D34 1.04720 0.00000 0.00000 0.00001 0.00001 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-2.962052D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0451 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0451 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8896 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0459 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8913 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8914 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0461 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0459 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8892 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0461 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8917 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8893 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0457 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0458 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8915 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0454 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8894 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8907 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0457 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0457 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8915 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0455 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8907 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8894 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4709 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4698 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4698 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4728 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4729 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9997 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9988 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9993 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.001 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9981 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0004 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0005 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9987 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9992 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9982 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9999 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9997 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0012 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0007 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9997 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9993 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9987 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9995 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9998 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0032 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0005 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -180.0002 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9968 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9986 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0011 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9959 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0003 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0026 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9992 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0005 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -179.9966 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9997 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:04:07 2014.