Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102233/Gau-28574.inp" -scrdir="/home/scan-user-1/run/102233/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28575. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293499.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- N(CH3)4+ freq ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.2876 0.78746 0.02007 H -1.84738 0.52583 0.91821 H -1.05056 1.85153 0.02424 H -1.86814 0.53743 -0.86813 C 0.78651 0.35315 -1.23894 H 1.00676 1.42073 -1.2248 H 1.71402 -0.21971 -1.2434 H 0.19056 0.10614 -2.11774 C 0.81439 0.33591 1.22564 H 0.23803 0.07757 2.11419 H 1.7412 -0.2376 1.20164 H 1.03536 1.40343 1.22091 C -0.31331 -1.47652 -0.00678 H -0.90111 -1.70857 -0.89509 H 0.62236 -2.03578 -0.02123 H -0.88093 -1.721 0.89127 N -0.00002 0. -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287596 0.787458 0.020071 2 1 0 -1.847376 0.525826 0.918206 3 1 0 -1.050556 1.851534 0.024238 4 1 0 -1.868138 0.537426 -0.868127 5 6 0 0.786511 0.353150 -1.238943 6 1 0 1.006756 1.420733 -1.224795 7 1 0 1.714018 -0.219706 -1.243396 8 1 0 0.190557 0.106141 -2.117743 9 6 0 0.814392 0.335914 1.225644 10 1 0 0.238026 0.077568 2.114193 11 1 0 1.741197 -0.237595 1.201642 12 1 0 1.035360 1.403434 1.220910 13 6 0 -0.313310 -1.476521 -0.006776 14 1 0 -0.901108 -1.708570 -0.895090 15 1 0 0.622356 -2.035777 -0.021232 16 1 0 -0.880930 -1.720995 0.891270 17 7 0 -0.000021 -0.000003 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.090167 1.786506 0.000000 4 H 1.090156 1.786491 1.786515 0.000000 5 C 2.464885 3.408881 2.686186 2.686750 0.000000 6 H 2.686034 3.679590 2.445037 3.028607 1.090157 7 H 3.408873 4.232242 3.679647 3.680478 1.090162 8 H 2.686890 3.680529 3.029000 2.446584 1.090167 9 C 2.464884 2.686186 2.686729 3.408878 2.464805 10 H 2.686413 2.445449 3.029078 3.679895 3.408856 11 H 3.408875 3.679810 3.680302 4.232245 2.686421 12 H 2.686553 3.028530 2.446194 3.680264 2.686243 13 C 2.464864 2.686698 3.408877 2.686149 2.464861 14 H 2.686456 3.029190 3.679924 2.445480 2.686444 15 H 3.408853 3.680208 4.232244 3.679832 2.686399 16 H 2.686392 2.446007 3.680147 3.028287 3.408848 17 N 1.509420 2.128927 2.128944 2.128926 1.509409 6 7 8 9 10 6 H 0.000000 7 H 1.786507 0.000000 8 H 1.786530 1.786503 0.000000 9 C 2.686724 2.685926 3.408842 0.000000 10 H 3.680201 3.679718 4.232299 1.090165 0.000000 11 H 3.029365 2.445254 3.679804 1.090163 1.786505 12 H 2.445933 3.027865 3.680118 1.090160 1.786510 13 C 3.408845 2.686796 2.686053 2.464851 2.686573 14 H 3.679835 3.029343 2.445361 3.408866 3.680177 15 H 3.680189 2.446124 3.028138 2.686354 3.028857 16 H 4.232203 3.680275 3.679765 2.686410 2.445901 17 N 2.128896 2.128901 2.128943 1.509413 2.128972 11 12 13 14 15 11 H 0.000000 12 H 1.786492 0.000000 13 C 2.686301 3.408851 0.000000 14 H 3.679922 4.232249 1.090163 0.000000 15 H 2.445544 3.679900 1.090159 1.786515 0.000000 16 H 3.028590 3.680066 1.090159 1.786517 1.786510 17 N 2.128908 2.128916 1.509404 2.128928 2.128892 16 17 16 H 0.000000 17 N 2.128893 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288360 -0.786201 -0.020316 2 1 0 -1.848983 -0.521978 -0.917166 3 1 0 -1.052327 -1.850486 -0.027218 4 1 0 -1.867588 -0.537667 0.869160 5 6 0 0.787681 -0.356737 1.237171 6 1 0 1.006903 -1.424491 1.220301 7 1 0 1.715732 0.215236 1.241813 8 1 0 0.193027 -0.111191 2.117260 9 6 0 0.812587 -0.333858 -1.227402 10 1 0 0.235387 -0.072928 -2.114653 11 1 0 1.739960 0.238724 -1.203208 12 1 0 1.032556 -1.401593 -1.225391 13 6 0 -0.311911 1.476795 0.010552 14 1 0 -0.898412 1.707352 0.900111 15 1 0 0.624298 2.035138 0.025156 16 1 0 -0.880390 1.723867 -0.886239 17 7 0 -0.000021 0.000003 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176053 4.6174967 4.6174186 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0915390090 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181274758 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -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 1.98D+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 1.87D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.66D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.79D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.30D-06. 7 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.30D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 265 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92557 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02630 -0.02630 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 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 -- 0.62482 0.67851 0.67852 0.67853 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73118 0.73119 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27496 1.27498 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63900 1.63902 1.69275 1.69277 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86859 1.86861 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92365 1.92366 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40720 2.40722 2.44140 2.44141 2.44143 Alpha virt. eigenvalues -- 2.47241 2.47843 2.47843 2.47845 2.66409 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71267 2.71268 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75279 2.95984 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03762 3.20524 3.20525 3.20526 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32454 3.32455 3.96326 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33175 4.33177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928705 0.390121 0.390121 0.390123 -0.045920 -0.002994 2 H 0.390121 0.499895 -0.023037 -0.023038 0.003862 0.000011 3 H 0.390121 -0.023037 0.499894 -0.023035 -0.002995 0.003160 4 H 0.390123 -0.023038 -0.023035 0.499890 -0.002985 -0.000389 5 C -0.045920 0.003862 -0.002995 -0.002985 4.928710 0.390123 6 H -0.002994 0.000011 0.003160 -0.000389 0.390123 0.499894 7 H 0.003862 -0.000192 0.000011 0.000010 0.390123 -0.023036 8 H -0.002985 0.000010 -0.000389 0.003150 0.390121 -0.023034 9 C -0.045921 -0.002992 -0.002987 0.003862 -0.045932 -0.002990 10 H -0.002992 0.003157 -0.000388 0.000010 0.003862 0.000010 11 H 0.003862 0.000011 0.000010 -0.000192 -0.002994 -0.000388 12 H -0.002987 -0.000389 0.003153 0.000010 -0.002987 0.003154 13 C -0.045926 -0.002988 0.003862 -0.002991 -0.045926 0.003863 14 H -0.002992 -0.000388 0.000010 0.003157 -0.002994 0.000010 15 H 0.003863 0.000010 -0.000192 0.000011 -0.002987 0.000010 16 H -0.002988 0.003154 0.000010 -0.000389 0.003863 -0.000192 17 N 0.240692 -0.028839 -0.028837 -0.028839 0.240691 -0.028840 7 8 9 10 11 12 1 C 0.003862 -0.002985 -0.045921 -0.002992 0.003862 -0.002987 2 H -0.000192 0.000010 -0.002992 0.003157 0.000011 -0.000389 3 H 0.000011 -0.000389 -0.002987 -0.000388 0.000010 0.003153 4 H 0.000010 0.003150 0.003862 0.000010 -0.000192 0.000010 5 C 0.390123 0.390121 -0.045932 0.003862 -0.002994 -0.002987 6 H -0.023036 -0.023034 -0.002990 0.000010 -0.000388 0.003154 7 H 0.499900 -0.023038 -0.002992 0.000011 0.003158 -0.000390 8 H -0.023038 0.499893 0.003863 -0.000192 0.000010 0.000011 9 C -0.002992 0.003863 4.928709 0.390122 0.390122 0.390122 10 H 0.000011 -0.000192 0.390122 0.499890 -0.023036 -0.023036 11 H 0.003158 0.000010 0.390122 -0.023036 0.499905 -0.023039 12 H -0.000390 0.000011 0.390122 -0.023036 -0.023039 0.499898 13 C -0.002989 -0.002991 -0.045926 -0.002989 -0.002992 0.003863 14 H -0.000388 0.003158 0.003862 0.000010 0.000011 -0.000192 15 H 0.003153 -0.000390 -0.002991 -0.000389 0.003157 0.000010 16 H 0.000010 0.000011 -0.002988 0.003154 -0.000389 0.000010 17 N -0.028840 -0.028839 0.240692 -0.028834 -0.028839 -0.028841 13 14 15 16 17 1 C -0.045926 -0.002992 0.003863 -0.002988 0.240692 2 H -0.002988 -0.000388 0.000010 0.003154 -0.028839 3 H 0.003862 0.000010 -0.000192 0.000010 -0.028837 4 H -0.002991 0.003157 0.000011 -0.000389 -0.028839 5 C -0.045926 -0.002994 -0.002987 0.003863 0.240691 6 H 0.003863 0.000010 0.000010 -0.000192 -0.028840 7 H -0.002989 -0.000388 0.003153 0.000010 -0.028840 8 H -0.002991 0.003158 -0.000390 0.000011 -0.028839 9 C -0.045926 0.003862 -0.002991 -0.002988 0.240692 10 H -0.002989 0.000010 -0.000389 0.003154 -0.028834 11 H -0.002992 0.000011 0.003157 -0.000389 -0.028839 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028841 13 C 4.928705 0.390123 0.390124 0.390123 0.240686 14 H 0.390123 0.499892 -0.023036 -0.023035 -0.028836 15 H 0.390124 -0.023036 0.499899 -0.023037 -0.028842 16 H 0.390123 -0.023035 -0.023037 0.499897 -0.028842 17 N 0.240686 -0.028836 -0.028842 -0.028842 6.780312 Mulliken charges: 1 1 C -0.195643 2 H 0.181632 3 H 0.181630 4 H 0.181635 5 C -0.195637 6 H 0.181628 7 H 0.181627 8 H 0.181631 9 C -0.195634 10 H 0.181630 11 H 0.181624 12 H 0.181629 13 C -0.195630 14 H 0.181628 15 H 0.181626 16 H 0.181629 17 N -0.397005 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349253 5 C 0.349250 9 C 0.349249 13 C 0.349253 17 N -0.397005 APT charges: 1 1 C 0.190809 2 H 0.049963 3 H 0.049957 4 H 0.049968 5 C 0.190823 6 H 0.049962 7 H 0.049965 8 H 0.049967 9 C 0.190826 10 H 0.049967 11 H 0.049958 12 H 0.049965 13 C 0.190837 14 H 0.049962 15 H 0.049965 16 H 0.049967 17 N -0.362861 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340697 5 C 0.340717 9 C 0.340716 13 C 0.340731 17 N -0.362861 Electronic spatial extent (au): = 447.1158 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= -25.8375 YY= -25.8379 ZZ= -25.8378 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4256 YYY= 0.9866 ZZZ= 0.0149 XYY= -0.4802 XXY= -0.5970 XXZ= -0.0286 XZZ= 0.9049 YZZ= -0.3899 YYZ= 0.0135 XYZ= -0.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.7871 YYYY= -169.2213 ZZZZ= -171.5147 XXXY= 5.3232 XXXZ= -0.0471 YYYX= -1.8432 YYYZ= 0.1324 ZZZX= -0.0420 ZZZY= -0.2354 XXYY= -57.7871 XXZZ= -55.4859 YYZZ= -62.0448 XXYZ= 0.1041 YYXZ= 0.0885 ZZXY= -3.4798 N-N= 2.130915390090D+02 E-N=-9.116437475849D+02 KE= 2.120122072633D+02 Exact polarizability: 47.612 0.000 47.612 0.000 0.000 47.613 Approx polarizability: 63.536 0.000 63.536 0.000 0.000 63.536 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 --- -2.1430 -0.0006 0.0010 0.0012 8.2465 10.2880 Low frequencies --- 183.2612 288.4391 288.9493 Diagonal vibrational polarizability: 1.3995314 1.4005160 1.4002796 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 -- 183.2610 288.4385 288.9491 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0199 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 0.00 0.02 -0.02 0.00 2 1 0.13 -0.21 -0.15 0.23 -0.36 -0.25 0.00 -0.03 0.01 3 1 0.00 0.00 0.29 0.00 -0.01 0.48 0.04 -0.02 -0.01 4 1 -0.13 0.22 -0.14 -0.22 0.36 -0.25 0.02 -0.05 0.01 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.02 0.00 6 1 0.25 0.05 -0.14 -0.18 -0.06 0.08 -0.28 -0.05 0.18 7 1 -0.13 0.21 0.14 0.11 -0.19 -0.12 0.17 -0.24 -0.19 8 1 -0.11 -0.27 0.00 0.11 0.17 0.00 0.15 0.35 0.00 9 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 10 1 0.11 0.27 0.00 -0.09 -0.13 0.00 0.18 0.42 0.01 11 1 0.13 -0.22 0.14 -0.09 0.16 -0.10 0.20 -0.31 0.23 12 1 -0.24 -0.05 -0.15 0.15 0.05 0.06 -0.36 -0.06 -0.23 13 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 14 1 0.24 0.05 0.15 -0.08 -0.04 -0.01 -0.10 -0.03 -0.04 15 1 0.00 0.00 -0.29 0.00 0.00 0.13 -0.04 0.01 0.07 16 1 -0.24 -0.05 0.14 0.08 0.03 -0.01 0.03 -0.01 -0.04 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 -- 289.0052 360.7250 360.9382 Red. masses -- 1.0331 2.3447 2.3450 Frc consts -- 0.0508 0.1798 0.1800 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 -0.03 0.00 0.00 0.17 -0.09 0.15 0.00 2 1 -0.02 0.06 0.00 -0.14 -0.08 0.24 -0.05 0.25 0.00 3 1 0.01 0.00 -0.11 -0.01 0.00 0.24 -0.28 0.11 -0.01 4 1 0.02 -0.07 0.00 0.13 0.08 0.24 -0.05 0.25 -0.01 5 6 -0.02 -0.01 0.01 -0.07 -0.16 0.00 0.13 -0.05 -0.10 6 1 -0.25 -0.06 0.14 -0.17 -0.18 -0.13 0.14 -0.05 -0.21 7 1 0.10 -0.21 -0.11 -0.01 -0.26 0.12 0.13 -0.05 -0.21 8 1 0.07 0.24 0.00 -0.09 -0.22 0.00 0.27 -0.11 0.01 9 6 0.02 0.01 0.01 0.07 0.16 0.00 0.13 -0.06 0.10 10 1 -0.02 -0.11 0.00 0.10 0.22 0.00 0.27 -0.12 -0.01 11 1 -0.04 0.12 -0.04 0.01 0.25 0.13 0.13 -0.07 0.21 12 1 0.15 0.04 0.08 0.18 0.18 -0.12 0.13 -0.06 0.21 13 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.17 -0.04 0.00 14 1 0.40 0.08 0.25 -0.04 0.15 -0.24 -0.22 -0.14 0.00 15 1 0.00 0.01 -0.48 0.00 0.01 -0.24 -0.27 0.13 0.00 16 1 -0.42 -0.09 0.24 0.03 -0.15 -0.24 -0.22 -0.13 0.00 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 -- 455.5923 455.6698 455.7999 Red. masses -- 2.3645 2.3653 2.3652 Frc consts -- 0.2892 0.2894 0.2895 IR Inten -- 0.2462 0.2455 0.2478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.13 -0.06 0.00 -0.12 -0.14 0.00 2 1 -0.21 -0.11 0.23 0.07 -0.21 0.00 -0.15 -0.20 -0.01 3 1 -0.01 0.00 0.24 0.39 0.00 0.01 0.01 -0.11 0.00 4 1 0.21 0.13 0.23 0.08 -0.20 0.01 -0.14 -0.20 0.01 5 6 -0.14 0.06 -0.09 -0.04 -0.11 -0.08 0.04 0.05 -0.14 6 1 -0.14 0.06 0.03 -0.18 -0.13 -0.31 0.13 0.07 -0.16 7 1 -0.14 0.06 0.02 0.04 -0.24 0.03 0.00 0.12 -0.35 8 1 -0.26 0.12 -0.18 0.01 -0.23 -0.01 0.22 0.03 -0.01 9 6 0.14 -0.06 -0.09 -0.03 -0.11 0.07 0.04 0.05 0.13 10 1 0.26 -0.11 -0.18 0.02 -0.24 0.00 0.23 0.03 0.01 11 1 0.14 -0.06 0.02 0.05 -0.24 -0.03 0.00 0.11 0.35 12 1 0.14 -0.06 0.01 -0.18 -0.14 0.31 0.13 0.07 0.16 13 6 0.00 -0.01 0.13 -0.05 0.19 0.00 0.12 0.05 0.00 14 1 0.05 -0.24 0.23 -0.06 0.16 0.01 0.20 0.20 0.01 15 1 0.00 0.00 0.24 -0.06 0.21 0.01 0.27 -0.21 0.00 16 1 -0.06 0.23 0.23 -0.06 0.17 0.00 0.20 0.21 0.00 17 7 0.00 0.00 -0.15 -0.02 0.15 0.00 -0.15 -0.02 0.00 10 11 12 A A A Frequencies -- 735.9475 939.9100 939.9667 Red. masses -- 4.0021 2.6860 2.6860 Frc consts -- 1.2771 1.3980 1.3982 IR Inten -- 0.0000 21.8185 21.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.14 0.00 0.01 -0.02 -0.06 0.09 -0.01 0.02 2 1 0.21 0.12 0.01 -0.26 -0.09 0.08 0.25 0.26 0.00 3 1 0.21 0.14 0.00 -0.14 -0.06 0.11 -0.31 -0.10 -0.04 4 1 0.21 0.12 0.00 0.33 0.23 0.08 0.05 0.15 -0.05 5 6 -0.14 0.06 -0.21 0.11 -0.06 0.09 -0.08 -0.02 -0.12 6 1 -0.13 0.07 -0.20 0.10 -0.06 0.30 0.14 0.02 0.21 7 1 -0.13 0.05 -0.20 0.06 0.02 0.20 -0.18 0.14 -0.23 8 1 -0.12 0.06 -0.21 -0.17 0.10 -0.14 -0.07 0.13 -0.16 9 6 -0.14 0.06 0.21 -0.14 0.05 0.17 0.00 -0.05 0.03 10 1 -0.13 0.05 0.20 0.03 0.01 0.05 -0.14 0.16 0.19 11 1 -0.14 0.05 0.20 -0.14 0.04 0.23 -0.12 0.13 0.08 12 1 -0.13 0.06 0.20 -0.04 0.06 0.13 0.20 -0.02 -0.35 13 6 0.05 -0.26 0.00 -0.01 0.08 -0.06 -0.05 0.22 0.02 14 1 0.06 -0.24 -0.01 0.06 -0.30 0.08 -0.07 0.26 0.00 15 1 0.04 -0.24 0.00 -0.03 0.11 0.11 0.00 0.15 -0.04 16 1 0.05 -0.24 0.01 -0.11 0.34 0.08 -0.01 0.04 -0.05 17 7 0.00 0.00 0.00 0.05 -0.07 -0.22 0.04 -0.22 0.07 13 14 15 A A A Frequencies -- 940.2042 1076.6891 1076.7649 Red. masses -- 2.6850 1.1939 1.1939 Frc consts -- 1.3984 0.8155 0.8156 IR Inten -- 21.7970 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.13 -0.01 -0.01 0.02 -0.06 0.01 -0.02 -0.05 2 1 0.06 -0.01 0.03 -0.32 -0.19 0.06 -0.19 -0.03 0.07 3 1 0.23 0.14 0.02 0.10 0.04 0.15 -0.11 -0.04 0.11 4 1 0.14 0.03 0.00 0.26 0.07 0.10 0.24 0.16 0.05 5 6 0.03 -0.06 0.13 -0.03 -0.07 0.00 -0.05 0.03 0.04 6 1 0.18 -0.02 0.11 0.26 -0.01 0.27 -0.01 0.05 -0.30 7 1 -0.06 0.09 -0.23 -0.19 0.19 -0.28 0.00 -0.06 -0.24 8 1 0.22 -0.02 0.25 0.08 0.16 0.01 0.28 -0.14 0.32 9 6 0.00 -0.04 -0.09 0.02 0.05 0.00 0.06 -0.01 0.05 10 1 0.25 -0.02 -0.26 -0.06 -0.11 0.01 -0.30 0.09 0.31 11 1 -0.09 0.09 0.29 0.13 -0.13 -0.20 0.06 0.01 -0.32 12 1 0.16 0.00 -0.04 -0.19 0.01 0.18 -0.06 -0.04 -0.22 13 6 -0.06 0.00 -0.01 0.02 0.00 0.06 -0.02 0.00 -0.04 14 1 0.08 0.18 0.04 -0.12 0.23 -0.09 0.09 -0.13 0.07 15 1 0.16 -0.38 0.01 -0.04 0.10 -0.15 0.04 -0.11 0.10 16 1 0.05 0.27 -0.01 0.07 -0.35 -0.07 -0.04 0.26 0.04 17 7 -0.23 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.8665 1183.5518 1183.6541 Red. masses -- 1.1939 1.3056 1.3055 Frc consts -- 0.8157 1.0775 1.0777 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.00 0.00 -0.08 0.04 -0.07 0.00 2 1 -0.09 -0.23 -0.05 -0.30 -0.12 0.07 0.09 0.21 0.05 3 1 0.40 0.16 0.00 -0.01 0.00 0.16 -0.34 -0.16 -0.01 4 1 -0.12 -0.25 0.04 0.30 0.13 0.07 0.09 0.20 -0.05 5 6 -0.03 -0.02 0.01 0.03 0.08 0.00 -0.06 0.02 0.05 6 1 0.10 0.01 0.03 -0.23 0.03 -0.24 0.03 0.05 -0.22 7 1 -0.08 0.06 -0.17 0.18 -0.16 0.23 -0.02 -0.04 -0.23 8 1 0.10 0.03 0.08 -0.06 -0.15 0.00 0.22 -0.10 0.28 9 6 -0.01 -0.06 0.01 -0.03 -0.08 0.00 -0.06 0.03 -0.05 10 1 -0.02 0.16 0.08 0.07 0.14 0.00 0.23 -0.10 -0.28 11 1 -0.15 0.16 0.15 -0.18 0.15 0.23 -0.02 -0.05 0.22 12 1 0.21 -0.02 -0.28 0.24 -0.02 -0.23 0.01 0.05 0.23 13 6 0.07 0.02 -0.03 0.00 0.00 0.08 0.08 0.02 0.00 14 1 -0.06 -0.37 -0.01 -0.12 0.30 -0.07 -0.09 -0.21 -0.05 15 1 -0.16 0.40 0.07 0.00 0.01 -0.16 -0.12 0.35 0.00 16 1 -0.15 -0.11 0.08 0.11 -0.30 -0.07 -0.09 -0.20 0.05 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 -- 1305.7117 1305.7297 1305.8694 Red. masses -- 2.0683 2.0687 2.0686 Frc consts -- 2.0776 2.0780 2.0783 IR Inten -- 1.0851 1.0916 1.0819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.01 0.00 -0.01 0.11 0.06 0.04 0.02 2 1 -0.01 -0.28 -0.13 0.34 0.10 -0.08 0.02 -0.02 0.02 3 1 0.33 0.17 -0.02 -0.02 -0.01 -0.29 -0.05 0.01 -0.04 4 1 -0.07 -0.29 0.11 -0.32 -0.04 -0.10 -0.07 -0.04 -0.04 5 6 -0.05 0.09 0.02 -0.03 -0.01 0.08 0.08 0.06 0.00 6 1 -0.07 0.08 -0.30 0.10 0.02 -0.16 -0.29 -0.02 -0.07 7 1 0.14 -0.22 -0.07 -0.02 -0.02 -0.23 0.17 -0.09 0.25 8 1 0.11 -0.23 0.21 0.11 0.00 0.16 -0.20 -0.17 -0.12 9 6 -0.05 0.09 -0.01 0.01 -0.02 0.08 0.09 0.06 0.02 10 1 0.10 -0.22 -0.19 -0.07 0.08 0.15 -0.22 -0.16 0.16 11 1 0.14 -0.21 0.04 -0.05 0.08 -0.16 0.17 -0.07 -0.30 12 1 -0.09 0.07 0.27 0.00 -0.03 -0.22 -0.31 -0.02 0.01 13 6 -0.05 0.05 0.01 -0.01 -0.01 0.11 0.09 0.04 0.02 14 1 0.04 0.06 0.06 -0.16 0.32 -0.08 -0.20 -0.18 -0.11 15 1 0.07 -0.15 -0.02 0.01 -0.03 -0.29 -0.08 0.33 -0.04 16 1 0.07 0.02 -0.07 0.20 -0.26 -0.10 -0.15 -0.27 0.08 17 7 0.12 -0.19 -0.02 0.02 0.03 -0.22 -0.19 -0.12 -0.03 22 23 24 A A A Frequencies -- 1454.6807 1454.7690 1454.8855 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4270 1.4272 1.4275 IR Inten -- 5.3825 5.3820 5.4064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.02 0.01 0.01 0.01 0.01 0.00 2 1 0.34 0.30 -0.15 -0.07 -0.07 0.03 -0.04 -0.07 0.01 3 1 0.47 0.09 0.00 -0.13 -0.02 -0.03 -0.06 -0.01 -0.01 4 1 0.33 0.30 0.15 -0.11 -0.07 -0.05 -0.05 -0.07 -0.02 5 6 -0.02 0.02 -0.04 -0.04 0.02 -0.06 0.01 0.00 0.02 6 1 0.10 0.03 0.23 0.21 0.05 0.35 -0.05 -0.01 -0.12 7 1 0.07 -0.13 0.23 0.09 -0.18 0.34 -0.01 0.03 -0.12 8 1 0.19 -0.11 0.14 0.32 -0.13 0.23 -0.09 0.03 -0.06 9 6 0.00 0.00 0.01 0.03 -0.02 -0.05 0.03 -0.01 -0.06 10 1 0.01 -0.03 -0.01 -0.25 0.12 0.19 -0.29 0.11 0.20 11 1 0.01 -0.01 -0.04 -0.09 0.16 0.27 -0.08 0.15 0.33 12 1 -0.01 0.00 -0.03 -0.16 -0.05 0.27 -0.18 -0.05 0.33 13 6 0.01 -0.03 0.00 -0.01 0.04 0.01 0.01 -0.07 0.00 14 1 -0.02 0.17 -0.07 -0.01 -0.18 0.06 0.00 0.40 -0.12 15 1 -0.10 0.17 -0.01 0.11 -0.17 -0.03 -0.22 0.34 -0.01 16 1 -0.02 0.16 0.07 0.02 -0.20 -0.07 0.01 0.39 0.12 17 7 -0.03 -0.02 -0.01 0.00 0.02 -0.03 0.02 -0.03 -0.01 25 26 27 A A A Frequencies -- 1486.7595 1486.8681 1486.9253 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3594 1.3596 1.3597 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.02 -0.03 -0.01 0.01 -0.01 0.01 2 1 0.07 0.26 0.01 -0.22 0.24 0.21 -0.12 0.05 0.10 3 1 -0.03 -0.01 0.42 0.21 0.03 0.09 0.10 0.01 -0.06 4 1 -0.01 -0.31 0.06 -0.23 0.12 -0.20 -0.10 0.13 -0.11 5 6 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 0.03 0.01 6 1 0.34 0.07 -0.24 -0.10 -0.02 0.07 0.17 0.05 0.16 7 1 0.10 -0.21 0.11 -0.03 0.06 -0.03 0.17 -0.26 -0.28 8 1 -0.03 0.31 -0.09 0.01 -0.09 0.02 -0.25 -0.26 -0.08 9 6 0.03 0.01 0.02 0.01 0.03 0.00 0.01 -0.02 0.01 10 1 0.06 -0.25 -0.09 -0.19 -0.32 0.02 0.17 0.06 -0.07 11 1 -0.12 0.22 0.07 0.09 -0.13 0.26 -0.14 0.23 -0.13 12 1 -0.32 -0.07 -0.20 0.01 0.02 -0.22 -0.22 -0.06 0.01 13 6 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.01 0.00 -0.03 14 1 -0.06 -0.02 -0.03 0.20 -0.14 0.19 0.31 0.18 0.14 15 1 0.02 -0.02 -0.05 -0.12 0.17 -0.20 -0.06 0.08 0.39 16 1 -0.02 0.03 0.03 0.37 0.07 -0.22 -0.03 -0.22 -0.07 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 -- 1501.7966 1501.8163 1511.8422 Red. masses -- 1.0343 1.0343 1.1773 Frc consts -- 1.3744 1.3745 1.5854 IR Inten -- 0.0002 0.0005 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.01 -0.02 -0.05 -0.03 0.00 2 1 0.21 -0.07 -0.16 -0.03 0.28 0.09 0.20 0.19 -0.09 3 1 -0.19 -0.03 0.11 0.06 0.01 0.34 0.28 0.05 0.00 4 1 0.18 -0.23 0.19 -0.11 -0.18 -0.03 0.20 0.18 0.10 5 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.03 -0.01 0.05 6 1 -0.31 -0.07 0.14 0.04 0.02 0.21 -0.13 -0.04 -0.25 7 1 -0.14 0.24 -0.02 0.09 -0.14 -0.25 -0.06 0.13 -0.25 8 1 0.10 -0.17 0.10 -0.18 -0.28 -0.04 -0.22 0.10 -0.16 9 6 0.01 -0.01 0.01 -0.02 -0.02 0.00 0.03 -0.01 -0.05 10 1 0.19 0.04 -0.10 0.08 0.33 0.04 -0.23 0.09 0.15 11 1 -0.16 0.28 -0.14 0.02 -0.04 -0.21 -0.06 0.13 0.25 12 1 -0.27 -0.06 0.01 0.16 0.03 0.25 -0.14 -0.05 0.25 13 6 -0.02 0.00 0.01 0.01 0.00 0.02 -0.01 0.06 0.00 14 1 0.20 -0.11 0.17 -0.22 -0.17 -0.09 0.00 -0.27 0.09 15 1 -0.11 0.16 -0.12 0.04 -0.05 -0.33 0.16 -0.24 0.00 16 1 0.30 0.03 -0.18 0.05 0.20 0.03 0.00 -0.27 -0.10 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 -- 1531.8010 1531.8090 1531.9116 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4628 1.4629 1.4631 IR Inten -- 53.4515 53.4179 53.4564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.00 2 1 0.15 0.24 -0.04 0.19 -0.23 -0.19 -0.12 0.12 0.12 3 1 -0.09 -0.02 0.39 -0.21 -0.03 -0.13 0.15 0.03 0.03 4 1 0.01 -0.34 0.09 0.23 -0.04 0.17 -0.13 0.08 -0.12 5 6 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.02 0.00 6 1 -0.11 -0.03 0.05 0.36 0.08 -0.04 0.06 0.01 -0.31 7 1 -0.05 0.09 0.00 0.19 -0.31 -0.07 -0.04 0.04 0.31 8 1 0.05 -0.06 0.05 -0.20 0.08 -0.14 0.16 0.38 0.01 9 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.00 10 1 -0.19 0.04 0.13 -0.13 0.04 0.08 0.14 0.39 0.02 11 1 0.16 -0.27 0.08 0.12 -0.20 0.04 -0.02 0.02 -0.30 12 1 0.29 0.07 0.03 0.22 0.05 0.02 0.09 0.01 0.32 13 6 0.00 0.00 -0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 14 1 0.23 0.23 0.08 0.18 -0.14 0.16 0.20 -0.01 0.14 15 1 -0.03 0.04 0.39 -0.11 0.17 -0.13 -0.10 0.15 0.03 16 1 -0.10 -0.27 -0.02 0.29 0.03 -0.18 0.18 -0.05 -0.14 17 7 -0.01 0.01 -0.05 -0.04 0.02 0.02 -0.02 -0.05 0.00 34 35 36 A A A Frequencies -- 3087.2913 3087.3319 3087.3573 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7859 5.7860 5.7861 IR Inten -- 1.0655 1.0649 1.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 0.24 -0.12 0.40 0.00 0.00 0.00 -0.06 0.03 -0.10 3 1 -0.11 0.47 0.00 0.00 0.00 0.00 0.03 -0.13 0.00 4 1 0.25 -0.12 -0.40 0.00 0.00 -0.01 -0.06 0.03 0.10 5 6 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 6 1 0.02 -0.08 0.00 0.07 -0.35 -0.01 -0.07 0.34 0.01 7 1 0.06 0.04 0.00 0.30 0.19 0.00 -0.29 -0.18 0.00 8 1 -0.05 0.02 0.07 -0.19 0.08 0.27 0.20 -0.08 -0.28 9 6 0.00 0.00 0.01 0.02 -0.01 -0.03 0.01 0.00 -0.01 10 1 -0.07 0.03 -0.10 0.24 -0.11 0.36 0.10 -0.05 0.15 11 1 0.10 0.06 0.00 -0.38 -0.24 -0.02 -0.15 -0.10 -0.01 12 1 0.03 -0.13 0.00 -0.09 0.44 -0.01 -0.03 0.17 0.00 13 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 14 1 -0.15 0.05 0.23 -0.05 0.02 0.07 -0.22 0.08 0.33 15 1 0.23 0.13 0.00 0.09 0.05 0.00 0.35 0.20 0.01 16 1 -0.15 0.06 -0.23 -0.05 0.02 -0.09 -0.21 0.08 -0.33 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 -- 3095.8566 3188.5126 3188.5291 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8305 6.6416 6.6417 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 2 1 -0.15 0.07 -0.24 -0.22 0.11 -0.35 0.10 -0.05 0.16 3 1 0.07 -0.28 0.00 -0.01 0.03 0.01 0.01 -0.03 0.00 4 1 -0.15 0.07 0.24 0.20 -0.09 -0.32 -0.09 0.04 0.13 5 6 -0.01 0.01 -0.02 0.05 0.01 -0.03 0.01 -0.05 -0.02 6 1 0.06 -0.28 -0.01 0.01 0.01 0.00 -0.08 0.41 0.01 7 1 0.24 0.15 0.00 -0.34 -0.22 0.00 0.13 0.07 0.00 8 1 -0.16 0.07 0.23 -0.22 0.10 0.33 -0.15 0.06 0.22 9 6 -0.01 0.01 0.02 -0.05 -0.01 -0.03 -0.01 0.04 -0.02 10 1 -0.15 0.07 -0.23 0.23 -0.11 0.34 0.15 -0.06 0.22 11 1 0.24 0.15 0.01 0.32 0.21 0.01 -0.11 -0.06 -0.01 12 1 0.06 -0.28 0.00 0.00 -0.04 0.00 0.08 -0.39 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.06 14 1 -0.16 0.06 0.24 0.01 0.00 -0.02 0.24 -0.09 -0.36 15 1 0.25 0.15 0.00 0.02 0.01 0.00 -0.02 -0.01 0.01 16 1 -0.15 0.06 -0.24 0.00 0.00 0.00 -0.25 0.10 -0.38 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 -- 3188.5959 3189.4290 3189.4667 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6419 6.6535 6.6536 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 -0.05 0.02 -0.04 0.00 2 1 -0.11 0.05 -0.19 0.17 -0.09 0.28 -0.08 0.04 -0.14 3 1 -0.12 0.50 0.00 0.00 -0.01 -0.01 -0.09 0.37 0.00 4 1 -0.15 0.06 0.24 -0.17 0.08 0.27 -0.11 0.05 0.18 5 6 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 0.02 0.03 6 1 0.05 -0.22 -0.01 0.08 -0.36 -0.01 0.03 -0.21 0.00 7 1 -0.18 -0.11 0.00 -0.33 -0.20 0.01 0.17 0.11 0.00 8 1 0.01 0.00 -0.02 0.00 0.01 0.01 0.23 -0.10 -0.33 9 6 0.01 0.03 0.00 -0.02 -0.05 0.00 -0.04 0.01 -0.03 10 1 0.00 0.00 0.00 -0.02 0.00 -0.03 0.22 -0.10 0.32 11 1 -0.23 -0.14 -0.01 0.30 0.18 0.02 0.19 0.13 0.00 12 1 0.06 -0.27 0.00 -0.08 0.38 -0.01 0.03 -0.17 0.00 13 6 -0.06 -0.01 0.00 0.00 0.00 0.04 0.05 0.01 0.00 14 1 0.13 -0.05 -0.22 0.19 -0.07 -0.28 -0.09 0.04 0.16 15 1 0.41 0.24 0.01 0.03 0.01 0.01 -0.37 -0.21 -0.01 16 1 0.11 -0.05 0.18 -0.17 0.06 -0.25 -0.11 0.05 -0.20 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 -- 3194.4792 3194.4913 3194.5076 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6664 6.6665 6.6665 IR Inten -- 0.7923 0.7929 0.7931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.06 0.03 -0.05 -0.01 0.00 0.00 0.00 2 1 -0.24 0.12 -0.38 -0.09 0.04 -0.15 0.02 -0.01 0.03 3 1 -0.02 0.07 0.01 -0.11 0.48 0.00 0.00 -0.01 0.00 4 1 0.21 -0.10 -0.32 -0.16 0.07 0.26 0.00 0.00 0.00 5 6 -0.02 0.00 0.02 0.02 -0.05 -0.03 -0.04 -0.03 0.01 6 1 0.01 -0.06 0.00 -0.08 0.43 0.01 -0.05 0.22 0.01 7 1 0.14 0.09 0.00 0.06 0.03 -0.01 0.39 0.24 0.00 8 1 0.14 -0.06 -0.20 -0.20 0.08 0.29 0.12 -0.06 -0.18 9 6 0.03 -0.02 0.02 0.01 -0.04 0.02 -0.04 -0.03 -0.02 10 1 -0.18 0.08 -0.27 -0.15 0.06 -0.22 0.13 -0.07 0.20 11 1 -0.08 -0.06 0.00 0.10 0.05 0.01 0.40 0.25 0.01 12 1 -0.04 0.21 0.00 -0.08 0.39 0.00 -0.05 0.21 -0.01 13 6 0.00 0.00 0.06 0.02 0.00 -0.01 -0.06 -0.01 0.00 14 1 0.23 -0.08 -0.34 -0.08 0.03 0.12 0.11 -0.04 -0.18 15 1 0.00 0.00 0.01 -0.13 -0.07 0.00 0.41 0.24 0.01 16 1 -0.23 0.09 -0.35 -0.01 0.01 -0.02 0.13 -0.06 0.21 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 -- 390.83921 390.84840 390.85501 X 0.99992 0.00811 -0.01011 Y -0.00773 0.99929 0.03683 Z 0.01040 -0.03675 0.99927 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22160 0.22160 Rotational constants (GHZ): 4.61761 4.61750 4.61742 Zero-point vibrational energy 430840.8 (Joules/Mol) 102.97342 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.67 415.00 415.73 415.81 519.00 (Kelvin) 519.31 655.49 655.61 655.79 1058.86 1352.32 1352.40 1352.74 1549.11 1549.22 1549.37 1702.86 1703.01 1878.63 1878.65 1878.85 2092.96 2093.09 2093.25 2139.11 2139.27 2139.35 2160.75 2160.78 2175.20 2203.92 2203.93 2204.08 4441.92 4441.98 4442.01 4454.24 4587.55 4587.58 4587.67 4588.87 4588.93 4596.14 4596.15 4596.18 Zero-point correction= 0.164099 (Hartree/Particle) Thermal correction to Energy= 0.170747 Thermal correction to Enthalpy= 0.171691 Thermal correction to Gibbs Free Energy= 0.135167 Sum of electronic and zero-point Energies= -214.017176 Sum of electronic and thermal Energies= -214.010528 Sum of electronic and thermal Enthalpies= -214.009584 Sum of electronic and thermal Free Energies= -214.046108 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.145 24.854 76.872 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.368 18.892 12.454 Vibration 1 0.631 1.863 2.295 Vibration 2 0.685 1.695 1.483 Vibration 3 0.686 1.694 1.480 Vibration 4 0.686 1.694 1.480 Vibration 5 0.735 1.553 1.119 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.349 0.779 Vibration 8 0.814 1.348 0.779 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.672483D-62 -62.172319 -143.157055 Total V=0 0.203065D+14 13.307634 30.641960 Vib (Bot) 0.306667D-74 -74.513332 -171.573288 Vib (Bot) 1 0.109474D+01 0.039310 0.090516 Vib (Bot) 2 0.663558D+00 -0.178121 -0.410138 Vib (Bot) 3 0.662202D+00 -0.179009 -0.412184 Vib (Bot) 4 0.662054D+00 -0.179107 -0.412409 Vib (Bot) 5 0.507872D+00 -0.294246 -0.677526 Vib (Bot) 6 0.507500D+00 -0.294564 -0.678259 Vib (Bot) 7 0.374692D+00 -0.426326 -0.981652 Vib (Bot) 8 0.374604D+00 -0.426427 -0.981885 Vib (Bot) 9 0.374457D+00 -0.426598 -0.982277 Vib (V=0) 0.926021D+01 0.966621 2.225727 Vib (V=0) 1 0.170352D+01 0.231346 0.532695 Vib (V=0) 2 0.133085D+01 0.124129 0.285817 Vib (V=0) 3 0.132977D+01 0.123775 0.285003 Vib (V=0) 4 0.132965D+01 0.123737 0.284914 Vib (V=0) 5 0.121269D+01 0.083752 0.192845 Vib (V=0) 6 0.121243D+01 0.083657 0.192626 Vib (V=0) 7 0.112482D+01 0.051081 0.117619 Vib (V=0) 8 0.112476D+01 0.051061 0.117572 Vib (V=0) 9 0.112467D+01 0.051027 0.117494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874697D+05 4.941857 11.379047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012103 0.000007891 -0.000000618 2 1 0.000000886 -0.000006011 0.000001048 3 1 0.000003079 -0.000005300 0.000001176 4 1 0.000001151 0.000000294 -0.000007213 5 6 0.000001532 -0.000004552 -0.000009563 6 1 0.000007530 0.000003665 -0.000001954 7 1 -0.000002034 -0.000002109 -0.000002577 8 1 -0.000004016 0.000006432 0.000002760 9 6 0.000005226 0.000007019 0.000007541 10 1 -0.000006460 -0.000000527 -0.000005980 11 1 -0.000002759 -0.000000759 -0.000000683 12 1 -0.000000136 0.000004713 0.000000262 13 6 0.000001414 -0.000001232 0.000003907 14 1 -0.000002276 0.000002933 -0.000000670 15 1 0.000002644 -0.000004565 -0.000000049 16 1 -0.000003328 -0.000001768 0.000002514 17 7 0.000009650 -0.000006122 0.000010101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012103 RMS 0.000004778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00128 0.00337 0.00338 0.00338 0.01070 Eigenvalues --- 0.01071 0.01711 0.01713 0.01713 0.05295 Eigenvalues --- 0.06374 0.06375 0.06376 0.06861 0.06862 Eigenvalues --- 0.06863 0.07901 0.07902 0.10819 0.10820 Eigenvalues --- 0.10820 0.11207 0.11209 0.11209 0.13244 Eigenvalues --- 0.13245 0.19573 0.19574 0.19576 0.23926 Eigenvalues --- 0.42142 0.42144 0.42154 0.61864 0.67079 Eigenvalues --- 0.67083 0.67090 0.77903 0.77905 0.77906 Eigenvalues --- 0.90614 0.90616 0.90626 0.94098 0.94099 Angle between quadratic step and forces= 67.16 degrees. Linear search not attempted -- first point. TrRot= 0.000011 0.000002 0.000004 0.000006 0.000000 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.43320 -0.00001 0.00000 -0.00005 -0.00006 -2.43326 Y1 1.48808 0.00001 0.00000 -0.00015 -0.00017 1.48791 Z1 0.03793 0.00000 0.00000 -0.00007 -0.00006 0.03787 X2 -3.49103 0.00000 0.00000 -0.00035 -0.00035 -3.49138 Y2 0.99367 -0.00001 0.00000 -0.00079 -0.00083 0.99284 Z2 1.73516 0.00000 0.00000 -0.00044 -0.00043 1.73473 X3 -1.98526 0.00000 0.00000 -0.00012 -0.00015 -1.98541 Y3 3.49889 -0.00001 0.00000 -0.00015 -0.00017 3.49872 Z3 0.04580 0.00000 0.00000 0.00065 0.00065 0.04646 X4 -3.53027 0.00000 0.00000 0.00038 0.00038 -3.52989 Y4 1.01559 0.00000 0.00000 0.00029 0.00025 1.01584 Z4 -1.64052 -0.00001 0.00000 -0.00049 -0.00048 -1.64100 X5 1.48629 0.00000 0.00000 -0.00003 -0.00003 1.48626 Y5 0.66736 0.00000 0.00000 -0.00005 -0.00003 0.66733 Z5 -2.34126 -0.00001 0.00000 -0.00011 -0.00010 -2.34136 X6 1.90249 0.00001 0.00000 0.00149 0.00147 1.90397 Y6 2.68480 0.00000 0.00000 -0.00035 -0.00033 2.68447 Z6 -2.31453 0.00000 0.00000 0.00062 0.00062 -2.31391 X7 3.23902 0.00000 0.00000 -0.00084 -0.00082 3.23820 Y7 -0.41518 0.00000 0.00000 -0.00134 -0.00130 -0.41648 Z7 -2.34968 0.00000 0.00000 -0.00109 -0.00108 -2.35076 X8 0.36010 0.00000 0.00000 -0.00090 -0.00089 0.35921 Y8 0.20058 0.00001 0.00000 0.00154 0.00155 0.20213 Z8 -4.00195 0.00000 0.00000 0.00004 0.00004 -4.00191 X9 1.53898 0.00001 0.00000 -0.00003 -0.00003 1.53895 Y9 0.63479 0.00001 0.00000 0.00024 0.00026 0.63505 Z9 2.31613 0.00001 0.00000 0.00004 0.00004 2.31617 X10 0.44980 -0.00001 0.00000 -0.00020 -0.00019 0.44961 Y10 0.14658 0.00000 0.00000 0.00027 0.00028 0.14686 Z10 3.99525 -0.00001 0.00000 -0.00007 -0.00007 3.99518 X11 3.29039 0.00000 0.00000 0.00000 0.00001 3.29040 Y11 -0.44899 0.00000 0.00000 0.00028 0.00032 -0.44867 Z11 2.27077 0.00000 0.00000 0.00021 0.00021 2.27098 X12 1.95655 0.00000 0.00000 -0.00014 -0.00016 1.95639 Y12 2.65211 0.00000 0.00000 0.00028 0.00030 2.65241 Z12 2.30719 0.00000 0.00000 -0.00006 -0.00005 2.30713 X13 -0.59207 0.00000 0.00000 0.00015 0.00019 -0.59188 Y13 -2.79022 0.00000 0.00000 -0.00003 -0.00003 -2.79025 Z13 -0.01280 0.00000 0.00000 0.00016 0.00016 -0.01265 X14 -1.70285 0.00000 0.00000 0.00011 0.00016 -1.70269 Y14 -3.22873 0.00000 0.00000 -0.00004 -0.00006 -3.22879 Z14 -1.69147 0.00000 0.00000 0.00017 0.00018 -1.69130 X15 1.17608 0.00000 0.00000 0.00014 0.00019 1.17628 Y15 -3.84706 0.00000 0.00000 -0.00006 -0.00005 -3.84711 Z15 -0.04012 0.00000 0.00000 0.00017 0.00018 -0.03995 X16 -1.66472 0.00000 0.00000 0.00012 0.00017 -1.66455 Y16 -3.25221 0.00000 0.00000 0.00002 0.00000 -3.25221 Z16 1.68426 0.00000 0.00000 0.00017 0.00017 1.68443 X17 -0.00004 0.00001 0.00000 0.00009 0.00010 0.00006 Y17 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 Z17 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001549 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-2.295686D-08 Optimization completed. -- Stationary point found. 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 26 minutes 24.3 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:53:54 2014.