Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\OH\Real freq\KK_OH_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=2,6=9,38=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; ---------- KK_OH_freq ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.40109 1.50913 -0.11909 H -0.45636 1.90346 0.42419 H 1.32368 1.89755 0.31237 H 0.34511 1.78143 -1.17433 C 1.57093 -0.5706 -0.74204 C -0.90507 -0.56639 -0.61079 H 1.53624 -1.65839 -0.67063 H 1.52197 -0.26197 -1.78711 H 2.49275 -0.20204 -0.2916 H -0.87352 -0.31613 -1.67547 H -0.82894 -1.6478 -0.4726 C 0.46519 -0.38048 1.45867 H 0.52426 -1.46715 1.52885 H 1.3525 0.0711 1.90248 H -0.43711 -0.02318 1.95215 N 0.4001 0.00968 0.0022 O -2.00465 -0.08675 0.05835 H -2.45677 0.59943 -0.45096 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 0.401085 1.509126 -0.119089 2 1 0 -0.456357 1.903461 0.424187 3 1 0 1.323678 1.897551 0.312369 4 1 0 0.345106 1.781431 -1.174325 5 6 0 1.570926 -0.570597 -0.742039 6 6 0 -0.905072 -0.566394 -0.610788 7 1 0 1.536240 -1.658392 -0.670631 8 1 0 1.521968 -0.261973 -1.787108 9 1 0 2.492748 -0.202036 -0.291595 10 1 0 -0.873519 -0.316132 -1.675472 11 1 0 -0.828943 -1.647802 -0.472604 12 6 0 0.465187 -0.380479 1.458671 13 1 0 0.524259 -1.467154 1.528846 14 1 0 1.352504 0.071098 1.902476 15 1 0 -0.437114 -0.023175 1.952151 16 7 0 0.400096 0.009676 0.002195 17 8 0 -2.004653 -0.086746 0.058346 18 1 0 -2.456768 0.599425 -0.450956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088970 0.000000 3 H 1.090049 1.783553 0.000000 4 H 1.091241 1.792338 1.783633 0.000000 5 C 2.466139 3.404544 2.695304 2.687293 0.000000 6 C 2.501119 2.715272 3.448271 2.718971 2.479478 7 H 3.409684 4.225620 3.695430 3.674900 1.090688 8 H 2.678704 3.673241 3.018388 2.436392 1.090786 9 H 2.707931 3.693600 2.477854 3.053804 1.090180 10 H 2.716341 3.083697 3.698591 2.477088 2.628947 11 H 3.406484 3.681647 4.221314 3.691943 2.644303 12 C 2.462528 2.671289 2.690806 3.408950 2.470208 13 H 3.404277 3.680071 3.666078 4.229957 2.656359 14 H 2.657037 2.968985 2.421818 3.661529 2.730007 15 H 2.709347 2.459059 3.078711 3.693687 3.404490 16 N 1.504347 2.120851 2.124449 2.127519 1.503810 17 O 2.892381 2.547937 3.883265 3.245140 3.695875 18 H 3.017452 2.543232 4.069345 3.125844 4.204284 6 7 8 9 10 6 C 0.000000 7 H 2.675079 0.000000 8 H 2.714208 1.787935 0.000000 9 H 3.432174 1.783129 1.783975 0.000000 10 H 1.094157 2.935695 2.398698 3.641413 0.000000 11 H 1.092856 2.373482 3.029063 3.627208 1.795055 12 C 2.488942 2.704467 3.415540 2.684451 3.408684 13 H 2.726241 2.428657 3.666529 2.964705 3.680528 14 H 3.437956 3.105765 3.708461 2.487711 4.231647 15 H 2.661339 3.667021 4.228130 3.694655 3.665504 16 N 1.552762 2.127432 2.129318 2.123753 2.131387 17 O 1.373638 3.942005 3.984151 4.512468 2.082836 18 H 1.947419 4.592397 4.284583 5.016517 2.200991 11 12 13 14 15 11 H 0.000000 12 C 2.647773 0.000000 13 H 2.422724 1.090540 0.000000 14 H 3.654358 1.090053 1.786563 0.000000 15 H 2.944890 1.088731 1.785637 1.792788 0.000000 16 N 2.117358 1.509232 2.127700 2.126481 2.122340 17 O 2.025117 2.854347 3.234701 3.833567 2.459211 18 H 2.774944 3.625563 4.132419 4.508694 3.200243 16 17 18 16 N 0.000000 17 O 2.407336 0.000000 18 H 2.952088 0.966761 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 0.401085 1.509126 -0.119089 2 1 0 -0.456357 1.903461 0.424187 3 1 0 1.323678 1.897551 0.312369 4 1 0 0.345106 1.781431 -1.174325 5 6 0 1.570926 -0.570597 -0.742039 6 6 0 -0.905072 -0.566394 -0.610788 7 1 0 1.536240 -1.658392 -0.670631 8 1 0 1.521968 -0.261973 -1.787108 9 1 0 2.492748 -0.202036 -0.291595 10 1 0 -0.873519 -0.316132 -1.675472 11 1 0 -0.828943 -1.647802 -0.472604 12 6 0 0.465187 -0.380479 1.458671 13 1 0 0.524259 -1.467154 1.528846 14 1 0 1.352504 0.071098 1.902476 15 1 0 -0.437114 -0.023175 1.952151 16 7 0 0.400096 0.009676 0.002195 17 8 0 -2.004653 -0.086746 0.058346 18 1 0 -2.456768 0.599425 -0.450956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528538 2.6803006 2.6737141 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9050674652 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.394707238 A.U. after 13 cycles NFock= 13 Conv=0.96D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 15 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.98D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.24D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 288 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01064 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58443 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26020 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47687 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73455 2.74439 2.74781 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04953 Alpha virt. eigenvalues -- 3.06832 3.21019 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942799 0.386634 0.392160 0.387539 -0.042114 -0.033159 2 H 0.386634 0.498280 -0.021882 -0.023882 0.004100 -0.003738 3 H 0.392160 -0.021882 0.493681 -0.023187 -0.002642 0.003679 4 H 0.387539 -0.023882 -0.023187 0.514768 -0.003162 -0.002092 5 C -0.042114 0.004100 -0.002642 -0.003162 4.920457 -0.035587 6 C -0.033159 -0.003738 0.003679 -0.002092 -0.035587 4.733961 7 H 0.004072 -0.000187 0.000011 0.000004 0.389734 -0.002557 8 H -0.003090 0.000036 -0.000388 0.003267 0.389137 -0.003344 9 H -0.003453 -0.000054 0.002948 -0.000342 0.391297 0.002799 10 H -0.005391 0.000187 -0.000040 0.003612 0.000324 0.386351 11 H 0.004593 0.000225 -0.000144 -0.000034 -0.000503 0.402650 12 C -0.046608 -0.002799 -0.003365 0.003936 -0.043569 -0.039804 13 H 0.003875 0.000042 0.000018 -0.000202 -0.002715 -0.002218 14 H -0.003240 -0.000539 0.003395 0.000049 -0.003290 0.003543 15 H -0.003006 0.003211 -0.000307 0.000014 0.003707 -0.005796 16 N 0.225055 -0.032504 -0.028515 -0.030479 0.232369 0.165878 17 O -0.000085 0.010584 0.000204 -0.000482 0.002112 0.274766 18 H 0.001972 0.000198 -0.000018 -0.000044 -0.000083 -0.025487 7 8 9 10 11 12 1 C 0.004072 -0.003090 -0.003453 -0.005391 0.004593 -0.046608 2 H -0.000187 0.000036 -0.000054 0.000187 0.000225 -0.002799 3 H 0.000011 -0.000388 0.002948 -0.000040 -0.000144 -0.003365 4 H 0.000004 0.003267 -0.000342 0.003612 -0.000034 0.003936 5 C 0.389734 0.389137 0.391297 0.000324 -0.000503 -0.043569 6 C -0.002557 -0.003344 0.002799 0.386351 0.402650 -0.039804 7 H 0.501422 -0.023641 -0.023140 -0.000733 0.004629 -0.003422 8 H -0.023641 0.506252 -0.023206 0.003941 -0.000398 0.003939 9 H -0.023140 -0.023206 0.496933 -0.000068 -0.000247 -0.002435 10 H -0.000733 0.003941 -0.000068 0.556291 -0.033450 0.004341 11 H 0.004629 -0.000398 -0.000247 -0.033450 0.530543 -0.004801 12 C -0.003422 0.003939 -0.002435 0.004341 -0.004801 4.938282 13 H 0.003256 0.000042 -0.000520 -0.000023 0.003717 0.389072 14 H -0.000320 -0.000009 0.003097 -0.000158 -0.000042 0.391115 15 H 0.000017 -0.000182 0.000007 0.000336 -0.000241 0.389122 16 N -0.029921 -0.029723 -0.027542 -0.039510 -0.048969 0.234242 17 O 0.000045 0.000026 -0.000081 -0.025108 -0.037691 -0.004475 18 H 0.000004 -0.000013 0.000003 -0.011227 0.005453 0.000025 13 14 15 16 17 18 1 C 0.003875 -0.003240 -0.003006 0.225055 -0.000085 0.001972 2 H 0.000042 -0.000539 0.003211 -0.032504 0.010584 0.000198 3 H 0.000018 0.003395 -0.000307 -0.028515 0.000204 -0.000018 4 H -0.000202 0.000049 0.000014 -0.030479 -0.000482 -0.000044 5 C -0.002715 -0.003290 0.003707 0.232369 0.002112 -0.000083 6 C -0.002218 0.003543 -0.005796 0.165878 0.274766 -0.025487 7 H 0.003256 -0.000320 0.000017 -0.029921 0.000045 0.000004 8 H 0.000042 -0.000009 -0.000182 -0.029723 0.000026 -0.000013 9 H -0.000520 0.003097 0.000007 -0.027542 -0.000081 0.000003 10 H -0.000023 -0.000158 0.000336 -0.039510 -0.025108 -0.011227 11 H 0.003717 -0.000042 -0.000241 -0.048969 -0.037691 0.005453 12 C 0.389072 0.391115 0.389122 0.234242 -0.004475 0.000025 13 H 0.506171 -0.024009 -0.021558 -0.030275 -0.000240 0.000003 14 H -0.024009 0.505071 -0.022301 -0.029292 0.000073 -0.000005 15 H -0.021558 -0.022301 0.474007 -0.028623 0.011014 -0.000288 16 N -0.030275 -0.029292 -0.028623 6.962883 -0.062572 0.000484 17 O -0.000240 0.000073 0.011014 -0.062572 8.022587 0.297591 18 H 0.000003 -0.000005 -0.000288 0.000484 0.297591 0.377019 Mulliken charges: 1 1 C -0.208549 2 H 0.182088 3 H 0.184393 4 H 0.170717 5 C -0.199573 6 C 0.180154 7 H 0.180728 8 H 0.177351 9 H 0.184004 10 H 0.160323 11 H 0.174711 12 C -0.202797 13 H 0.175562 14 H 0.176863 15 H 0.200866 16 N -0.402986 17 O -0.488269 18 H 0.354414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328648 5 C 0.342510 6 C 0.515188 12 C 0.350495 16 N -0.402986 17 O -0.133855 APT charges: 1 1 C 0.165995 2 H 0.061145 3 H 0.055081 4 H 0.040954 5 C 0.181504 6 C 0.702394 7 H 0.050269 8 H 0.046043 9 H 0.053743 10 H -0.001567 11 H 0.009821 12 C 0.172450 13 H 0.047179 14 H 0.048826 15 H 0.076050 16 N -0.445051 17 O -0.576557 18 H 0.311721 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323176 5 C 0.331560 6 C 0.710648 12 C 0.344505 16 N -0.445051 17 O -0.264836 Electronic spatial extent (au): = 608.4848 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7878 Z= -1.3320 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4177 YY= -30.0474 ZZ= -30.4790 XY= -2.8290 XZ= 3.0427 YZ= -0.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3993 ZZ= -0.8310 XY= -2.8290 XZ= 3.0427 YZ= -0.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8221 YYY= 1.2214 ZZZ= 0.5298 XYY= -1.6873 XXY= 7.7547 XXZ= -7.8383 XZZ= -0.7815 YZZ= -0.3525 YYZ= -0.6181 XYZ= 1.4770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2893 YYYY= -175.1771 ZZZZ= -176.0159 XXXY= -22.9133 XXXZ= 16.2168 YYYX= -1.3370 YYYZ= -0.9440 ZZZX= 1.9354 ZZZY= -3.3376 XXYY= -82.0809 XXZZ= -82.6884 YYZZ= -62.6015 XXYZ= 1.0192 YYXZ= 1.2738 ZZXY= -1.5993 N-N= 2.849050674652D+02 E-N=-1.231896242887D+03 KE= 2.866401986616D+02 Exact polarizability: 53.742 -1.469 50.346 0.263 -0.353 49.982 Approx polarizability: 71.845 -1.918 68.334 -0.506 -0.623 68.195 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 --- -8.4892 -5.0180 -1.0246 0.0005 0.0006 0.0009 Low frequencies --- 131.1067 213.4673 255.7148 Diagonal vibrational polarizability: 22.9765526 20.6810528 9.5663276 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 -- 131.1064 213.4670 255.7148 Red. masses -- 2.1486 1.1243 2.6299 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0740 3.3548 28.7358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.04 -0.04 -0.01 0.02 0.11 0.04 0.09 2 1 -0.01 -0.08 0.21 -0.20 -0.07 -0.19 0.31 0.12 0.35 3 1 -0.03 0.00 -0.16 -0.17 0.03 0.27 0.27 -0.06 -0.17 4 1 -0.33 -0.03 0.05 0.22 0.00 0.01 -0.17 0.08 0.11 5 6 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.09 -0.04 -0.04 6 6 0.00 -0.10 0.09 0.00 -0.02 0.02 -0.01 0.02 0.00 7 1 -0.04 0.03 -0.20 0.23 0.03 0.28 -0.06 -0.03 0.12 8 1 0.03 0.20 0.01 -0.22 -0.27 -0.09 -0.28 -0.19 -0.08 9 1 0.00 -0.06 0.04 0.00 0.33 -0.26 -0.02 0.05 -0.26 10 1 0.10 -0.38 0.03 0.02 -0.08 0.01 0.10 0.02 0.01 11 1 -0.09 -0.07 0.38 -0.02 -0.02 0.07 0.04 0.02 0.01 12 6 0.10 -0.04 0.02 0.04 -0.02 0.00 0.11 0.08 0.06 13 1 0.34 -0.02 0.01 -0.25 -0.04 0.00 0.00 0.08 0.11 14 1 0.00 0.15 0.03 0.20 -0.27 -0.09 0.20 0.00 -0.05 15 1 0.02 -0.23 0.03 0.18 0.22 0.10 0.20 0.19 0.14 16 7 0.00 -0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.06 17 8 -0.01 0.16 -0.12 0.00 0.05 -0.03 -0.14 -0.14 -0.15 18 1 0.11 0.09 -0.32 -0.03 -0.05 -0.13 0.20 0.26 0.07 4 5 6 A A A Frequencies -- 267.8957 287.1950 342.0629 Red. masses -- 1.0717 1.1479 1.5441 Frc consts -- 0.0453 0.0558 0.1065 IR Inten -- 1.4489 0.0211 50.9763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.05 0.01 0.02 -0.05 -0.03 -0.07 2 1 -0.10 0.00 -0.13 -0.18 -0.01 -0.32 -0.14 -0.04 -0.21 3 1 -0.07 0.02 0.17 -0.13 0.01 0.41 -0.14 0.07 0.03 4 1 0.17 0.02 0.00 0.48 0.03 0.01 0.08 -0.11 -0.10 5 6 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.08 0.02 0.08 6 6 0.01 -0.02 0.02 -0.01 0.00 0.02 -0.07 0.04 -0.01 7 1 -0.27 -0.02 -0.36 -0.08 -0.02 -0.05 0.08 0.02 0.03 8 1 0.19 0.33 0.08 -0.07 -0.01 -0.03 0.20 0.07 0.09 9 1 0.00 -0.35 0.23 -0.01 -0.07 -0.07 0.02 0.01 0.21 10 1 0.02 -0.07 0.01 0.00 -0.02 0.01 -0.04 0.11 0.00 11 1 0.03 -0.01 0.06 0.01 0.01 0.04 -0.14 0.04 -0.06 12 6 0.04 0.03 0.01 0.04 0.02 0.01 0.09 -0.04 -0.01 13 1 -0.28 0.01 0.03 0.41 0.04 0.01 0.09 -0.04 -0.04 14 1 0.22 -0.22 -0.10 -0.15 0.33 0.08 0.13 -0.07 -0.07 15 1 0.20 0.30 0.10 -0.12 -0.28 -0.06 0.14 -0.05 0.08 16 7 0.00 0.02 0.01 0.01 0.01 0.01 0.01 -0.02 0.00 17 8 -0.01 -0.02 -0.02 -0.04 -0.02 -0.02 -0.08 -0.01 -0.01 18 1 -0.08 -0.13 -0.10 -0.04 -0.03 -0.04 0.38 0.59 0.38 7 8 9 A A A Frequencies -- 355.2678 392.8505 433.6005 Red. masses -- 2.1966 1.6665 2.5018 Frc consts -- 0.1633 0.1515 0.2771 IR Inten -- 4.3518 27.6985 3.6229 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.05 -0.07 -0.04 0.06 0.03 -0.04 0.17 2 1 0.21 0.17 -0.10 -0.13 -0.14 0.03 0.06 -0.16 0.30 3 1 0.21 -0.13 -0.02 -0.14 0.02 0.16 0.04 -0.19 0.27 4 1 0.27 -0.03 -0.06 -0.01 0.03 0.07 0.02 0.28 0.25 5 6 0.05 0.15 -0.05 -0.03 -0.03 -0.11 0.13 -0.03 0.03 6 6 -0.05 -0.11 0.11 0.06 -0.03 -0.01 -0.12 -0.07 -0.04 7 1 0.20 0.14 -0.15 -0.07 -0.03 -0.18 0.19 -0.03 0.10 8 1 -0.01 0.24 -0.02 -0.12 0.04 -0.08 0.29 -0.09 0.01 9 1 0.01 0.24 -0.04 0.04 -0.10 -0.18 0.03 0.06 0.18 10 1 -0.07 -0.35 0.05 0.06 -0.04 -0.01 -0.20 -0.15 -0.06 11 1 -0.03 -0.07 0.36 -0.01 -0.03 0.01 -0.13 -0.06 0.05 12 6 -0.12 -0.04 -0.02 -0.10 0.09 0.04 0.02 0.15 -0.12 13 1 -0.24 -0.05 -0.06 -0.18 0.09 0.17 0.05 0.16 0.10 14 1 -0.13 -0.15 0.10 -0.12 0.09 0.08 0.02 0.25 -0.22 15 1 -0.15 0.01 -0.10 -0.13 0.20 -0.11 0.04 0.23 -0.14 16 7 0.00 0.00 -0.01 0.03 -0.03 0.00 -0.01 -0.05 -0.13 17 8 -0.06 -0.02 0.01 0.09 -0.01 0.00 -0.05 0.02 0.03 18 1 0.17 0.18 0.07 0.49 0.49 0.31 -0.10 -0.03 0.01 10 11 12 A A A Frequencies -- 448.7465 551.8054 736.4887 Red. masses -- 2.1529 3.0584 4.1975 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3108 2.2742 21.8588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.17 0.02 -0.06 0.01 -0.01 0.01 0.26 -0.02 2 1 -0.06 0.07 0.06 -0.15 -0.22 0.02 0.01 0.26 -0.02 3 1 -0.06 0.18 0.07 -0.15 0.30 -0.07 0.02 0.25 -0.03 4 1 -0.05 0.25 0.04 -0.22 -0.03 -0.01 0.01 0.24 -0.03 5 6 -0.02 -0.11 0.06 0.20 -0.10 -0.13 0.09 -0.05 -0.06 6 6 0.04 -0.05 0.08 -0.02 0.11 0.10 -0.22 -0.19 -0.21 7 1 -0.22 -0.09 0.26 0.12 -0.10 -0.13 0.02 -0.05 -0.07 8 1 0.09 -0.30 0.00 0.10 -0.08 -0.12 0.03 -0.06 -0.07 9 1 0.02 -0.20 0.06 0.26 -0.15 -0.20 0.17 -0.12 -0.15 10 1 -0.02 -0.31 0.01 0.00 0.15 0.12 -0.26 -0.17 -0.21 11 1 0.11 0.00 0.34 0.01 0.11 0.08 -0.22 -0.18 -0.15 12 6 -0.02 -0.07 -0.14 -0.05 -0.01 0.04 0.02 -0.07 0.26 13 1 -0.05 -0.08 -0.34 -0.20 -0.02 0.03 0.03 -0.07 0.23 14 1 -0.03 -0.18 -0.01 -0.14 -0.10 0.29 0.03 -0.07 0.24 15 1 -0.03 -0.16 -0.09 -0.16 0.05 -0.19 0.02 -0.06 0.26 16 7 0.02 0.12 -0.06 0.20 0.02 0.02 0.03 0.01 0.01 17 8 0.02 -0.03 0.00 -0.18 -0.01 0.00 0.07 0.03 0.02 18 1 0.23 0.18 0.10 -0.27 -0.17 -0.14 -0.04 0.01 0.10 13 14 15 A A A Frequencies -- 838.5548 931.4428 982.3651 Red. masses -- 3.2723 2.4736 2.3496 Frc consts -- 1.3557 1.2644 1.3360 IR Inten -- 96.0409 22.4436 11.8515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 -0.03 0.01 -0.18 -0.02 -0.05 -0.10 0.06 2 1 0.06 0.29 0.02 0.01 -0.28 0.07 0.07 0.38 -0.10 3 1 0.07 -0.25 0.07 -0.03 -0.17 0.06 0.07 -0.20 -0.09 4 1 0.10 0.26 0.00 -0.03 0.09 0.05 0.12 -0.36 -0.01 5 6 0.12 -0.10 -0.12 -0.02 0.04 -0.03 0.17 -0.05 -0.07 6 6 0.17 0.09 0.11 0.01 0.09 -0.05 -0.05 -0.01 -0.03 7 1 0.32 -0.10 -0.09 -0.20 0.07 0.21 -0.10 -0.03 -0.03 8 1 0.32 -0.06 -0.12 0.24 -0.18 -0.11 -0.06 -0.07 -0.06 9 1 -0.13 0.14 0.18 -0.04 -0.04 0.09 0.30 -0.18 -0.22 10 1 0.10 0.04 0.09 -0.16 -0.38 -0.17 0.01 -0.05 -0.04 11 1 0.06 0.06 -0.01 0.17 0.16 0.40 0.03 0.01 0.07 12 6 -0.03 -0.05 0.12 0.01 -0.03 0.19 -0.05 0.07 -0.06 13 1 0.10 -0.04 0.21 0.01 -0.04 -0.04 0.10 0.06 -0.36 14 1 0.06 0.10 -0.23 0.04 -0.08 0.17 0.07 -0.06 -0.16 15 1 0.07 -0.03 0.29 -0.01 -0.08 0.20 0.08 -0.16 0.34 16 7 -0.23 -0.08 -0.09 0.00 0.15 -0.15 -0.11 0.13 0.14 17 8 -0.04 -0.01 0.00 0.01 -0.02 0.00 0.04 0.00 -0.01 18 1 0.12 0.04 -0.07 -0.15 0.00 0.17 -0.04 0.00 0.07 16 17 18 A A A Frequencies -- 1032.7212 1075.1445 1122.2315 Red. masses -- 1.2959 1.1952 1.4485 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0701 0.3301 37.8762 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 -0.04 0.01 0.07 0.01 0.00 -0.01 2 1 -0.08 -0.05 -0.08 0.01 0.37 -0.13 0.00 -0.07 0.01 3 1 -0.03 0.29 -0.06 0.07 -0.02 -0.15 0.00 -0.01 0.00 4 1 -0.09 -0.18 -0.02 0.09 -0.37 -0.04 -0.01 0.05 0.00 5 6 0.00 -0.04 0.02 0.00 0.06 -0.05 0.04 0.07 0.06 6 6 0.00 0.09 -0.06 0.00 0.01 0.00 0.07 -0.03 -0.03 7 1 0.18 -0.06 -0.15 -0.23 0.08 0.26 -0.36 0.08 0.02 8 1 -0.14 0.14 0.08 0.26 -0.23 -0.14 -0.29 -0.07 0.04 9 1 -0.03 0.10 -0.04 -0.01 -0.12 0.12 0.34 -0.25 -0.28 10 1 0.00 -0.40 -0.18 0.00 -0.03 -0.01 -0.11 -0.02 -0.03 11 1 0.02 0.16 0.43 0.00 0.01 0.04 0.10 -0.03 -0.09 12 6 -0.03 -0.03 -0.04 0.04 -0.06 -0.02 -0.07 -0.06 0.01 13 1 0.08 -0.01 0.20 -0.08 -0.04 0.39 0.17 -0.03 0.26 14 1 0.01 0.13 -0.27 -0.09 0.15 0.03 0.04 0.16 -0.45 15 1 0.06 0.07 0.06 -0.03 0.20 -0.33 0.10 0.09 0.21 16 7 0.00 -0.05 0.03 0.00 -0.01 0.00 0.02 -0.01 -0.04 17 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.07 0.02 0.05 18 1 -0.28 0.00 0.29 -0.03 0.00 0.03 0.16 0.02 -0.18 19 20 21 A A A Frequencies -- 1132.5303 1183.9141 1219.1785 Red. masses -- 1.2687 3.3467 1.2609 Frc consts -- 0.9587 2.7638 1.1043 IR Inten -- 6.7760 90.6814 8.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.05 0.01 0.00 0.06 0.05 0.02 -0.03 2 1 -0.12 -0.23 -0.12 -0.07 0.07 -0.12 -0.03 -0.25 0.04 3 1 -0.06 0.51 -0.09 0.05 0.12 -0.12 -0.04 0.11 0.08 4 1 -0.18 -0.30 0.00 -0.02 -0.32 -0.01 -0.10 0.13 0.00 5 6 -0.02 -0.01 -0.06 -0.04 -0.04 -0.02 0.00 0.07 -0.06 6 6 -0.03 -0.03 0.03 0.22 -0.11 -0.22 0.02 -0.04 0.00 7 1 0.10 -0.01 0.08 0.16 -0.05 -0.03 -0.22 0.10 0.25 8 1 0.25 -0.04 -0.08 0.07 0.07 0.01 0.22 -0.22 -0.15 9 1 -0.18 0.09 0.18 -0.16 0.12 0.09 0.01 -0.15 0.11 10 1 -0.18 0.14 0.07 0.27 -0.34 -0.28 0.47 0.02 0.03 11 1 0.17 -0.04 -0.15 0.14 -0.09 -0.10 -0.34 -0.07 -0.01 12 6 -0.05 -0.01 0.01 0.05 0.07 0.02 -0.04 0.02 -0.01 13 1 0.10 0.00 0.02 -0.10 0.04 -0.32 0.07 0.02 -0.09 14 1 0.03 0.05 -0.21 0.04 -0.16 0.27 0.04 -0.04 -0.12 15 1 0.06 -0.01 0.22 -0.09 -0.12 -0.11 0.02 -0.07 0.17 16 7 -0.02 0.05 0.00 -0.01 0.01 0.01 -0.01 -0.05 0.05 17 8 0.01 0.00 0.00 -0.19 0.08 0.15 -0.01 0.01 -0.01 18 1 0.26 -0.01 -0.23 0.04 0.12 -0.04 -0.30 0.03 0.29 22 23 24 A A A Frequencies -- 1275.8714 1289.2685 1329.5591 Red. masses -- 2.0434 1.8706 1.7318 Frc consts -- 1.9598 1.8319 1.8037 IR Inten -- 5.9990 1.5421 19.4048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.09 -0.09 -0.02 -0.04 0.00 -0.04 0.06 2 1 -0.05 0.35 -0.12 0.14 0.20 0.15 -0.05 0.10 -0.13 3 1 0.13 -0.05 -0.22 0.02 -0.34 0.03 0.04 0.10 -0.14 4 1 0.16 -0.36 -0.03 0.22 0.20 0.00 0.01 -0.15 0.02 5 6 -0.05 0.04 0.03 -0.08 -0.04 -0.05 0.00 -0.06 0.05 6 6 0.00 0.04 0.04 -0.01 -0.03 -0.04 0.01 -0.09 0.06 7 1 -0.03 0.03 0.01 0.28 -0.04 0.09 0.09 -0.07 -0.22 8 1 0.02 -0.06 -0.01 0.28 0.11 -0.02 -0.10 0.16 0.12 9 1 -0.01 -0.03 0.01 -0.26 0.15 0.18 0.02 0.17 -0.16 10 1 -0.15 0.00 0.03 0.13 0.05 -0.01 0.47 0.24 0.15 11 1 -0.21 0.02 0.02 0.13 0.00 0.05 -0.25 -0.14 -0.16 12 6 -0.07 0.09 0.06 -0.09 -0.04 -0.02 -0.01 -0.05 0.04 13 1 0.16 0.07 -0.43 0.24 -0.01 0.17 0.02 -0.04 0.09 14 1 0.18 -0.24 -0.09 0.02 0.08 -0.35 -0.02 0.12 -0.11 15 1 -0.04 -0.23 0.33 0.12 0.11 0.24 0.02 0.12 -0.05 16 7 0.12 -0.13 -0.12 0.16 0.07 0.07 0.00 0.13 -0.13 17 8 0.01 -0.02 -0.02 -0.02 0.01 0.02 0.00 0.02 -0.03 18 1 -0.03 -0.03 0.00 -0.01 0.01 0.00 -0.33 0.07 0.34 25 26 27 A A A Frequencies -- 1397.1420 1432.9882 1444.7712 Red. masses -- 1.1764 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2061 3.0386 6.6469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 0.00 2 1 -0.01 -0.04 0.02 0.02 0.08 -0.02 0.17 0.41 -0.08 3 1 0.02 -0.07 0.03 -0.02 0.10 -0.06 -0.18 0.41 -0.03 4 1 -0.01 -0.04 -0.02 0.03 0.06 0.02 -0.02 0.39 0.11 5 6 0.00 0.01 0.00 -0.02 0.03 0.03 0.01 0.00 -0.01 6 6 0.03 -0.06 0.04 -0.09 0.00 -0.02 0.00 0.00 0.00 7 1 0.05 0.01 0.02 0.12 0.01 -0.16 -0.05 0.01 0.04 8 1 -0.02 -0.05 -0.02 0.12 -0.17 -0.04 -0.04 0.00 0.00 9 1 0.02 -0.10 0.04 0.13 -0.13 -0.14 -0.02 0.00 0.05 10 1 -0.38 0.08 0.07 0.58 0.17 0.04 -0.04 -0.01 0.00 11 1 0.62 -0.06 -0.18 0.59 0.09 0.23 0.06 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.06 13 1 0.00 0.01 0.00 0.02 0.02 0.06 0.01 -0.03 -0.34 14 1 0.03 -0.05 -0.01 0.00 -0.09 0.09 0.14 0.09 -0.33 15 1 -0.03 -0.05 -0.01 0.01 -0.07 0.07 -0.17 0.10 -0.34 16 7 0.00 -0.03 0.01 -0.02 -0.05 -0.04 0.00 -0.03 0.02 17 8 -0.01 0.05 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 18 1 -0.40 0.15 0.43 0.10 0.00 -0.08 -0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1451.9246 1486.1127 1495.8814 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2224 0.1089 5.2985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.01 2 1 -0.07 -0.21 0.06 0.10 0.14 0.02 -0.03 0.17 -0.20 3 1 0.07 -0.20 0.06 -0.13 -0.08 0.37 -0.02 0.01 0.05 4 1 -0.02 -0.18 -0.06 -0.31 -0.18 -0.05 -0.21 0.13 0.06 5 6 -0.06 0.03 0.03 0.00 -0.02 0.02 -0.05 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 7 1 0.37 -0.01 -0.20 -0.24 -0.01 -0.04 0.22 0.02 0.45 8 1 0.37 -0.19 -0.06 0.22 0.08 0.03 0.23 0.44 0.11 9 1 0.21 -0.22 -0.29 0.00 0.28 -0.21 0.20 -0.23 -0.31 10 1 -0.06 -0.04 -0.01 0.00 0.02 0.00 -0.01 -0.10 -0.01 11 1 -0.10 0.00 -0.02 0.01 0.00 0.02 -0.03 -0.01 -0.10 12 6 0.01 -0.02 0.05 -0.03 0.03 0.00 0.02 0.01 -0.02 13 1 -0.02 -0.03 -0.28 0.34 0.05 0.20 -0.21 0.01 0.15 14 1 0.08 0.14 -0.28 0.22 -0.41 -0.03 -0.02 0.04 0.02 15 1 -0.12 0.13 -0.29 -0.15 -0.02 -0.21 0.00 -0.23 0.14 16 7 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2802 1503.6269 1513.5499 Red. masses -- 1.1031 1.0842 1.0897 Frc consts -- 1.4648 1.4442 1.4708 IR Inten -- 3.4411 1.2065 25.6364 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 -0.03 -0.02 -0.01 -0.02 0.02 2 1 0.02 0.28 -0.21 0.26 0.09 0.34 -0.14 -0.13 -0.12 3 1 -0.08 0.06 0.11 -0.18 0.34 0.01 0.13 0.06 -0.36 4 1 -0.28 0.17 0.07 0.30 -0.02 -0.03 0.20 0.26 0.07 5 6 -0.03 0.03 0.03 -0.02 0.01 0.03 -0.01 0.01 0.00 6 6 0.04 0.00 0.00 0.03 0.00 0.01 0.04 -0.03 -0.03 7 1 0.23 -0.01 -0.26 -0.04 -0.01 -0.27 0.17 0.00 0.01 8 1 0.07 -0.29 -0.07 0.28 -0.19 -0.05 0.00 -0.02 -0.01 9 1 0.05 -0.15 -0.01 0.04 0.14 -0.21 0.05 -0.14 0.00 10 1 -0.17 -0.03 -0.01 -0.14 -0.04 0.00 -0.20 0.31 0.05 11 1 -0.15 -0.02 -0.04 -0.13 -0.03 -0.06 -0.18 0.01 0.32 12 6 -0.02 -0.02 -0.04 0.02 0.02 -0.03 -0.01 0.03 -0.01 13 1 0.27 0.01 -0.01 -0.27 0.02 0.22 0.19 0.04 0.30 14 1 -0.19 -0.06 0.37 -0.02 0.04 0.01 0.19 -0.36 -0.01 15 1 0.24 0.31 0.20 -0.01 -0.32 0.18 -0.14 -0.13 -0.16 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.03 0.00 0.03 -0.05 0.00 0.03 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1521.4115 1530.2272 1540.4677 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9419 17.1938 51.1004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 2 1 0.19 0.12 0.20 -0.03 0.14 -0.16 0.20 -0.02 0.33 3 1 -0.17 0.06 0.28 -0.02 -0.17 0.23 -0.14 0.19 0.11 4 1 -0.06 -0.23 -0.07 -0.34 -0.05 0.00 0.20 -0.22 -0.08 5 6 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.01 0.03 -0.04 -0.05 0.03 -0.03 -0.03 7 1 0.39 0.00 0.04 -0.06 0.00 -0.11 0.03 0.01 0.29 8 1 -0.40 -0.08 -0.02 -0.03 -0.11 -0.03 0.03 0.27 0.07 9 1 0.00 -0.41 0.34 -0.07 0.08 0.07 0.08 -0.09 -0.11 10 1 0.09 -0.04 -0.01 -0.12 0.45 0.08 -0.09 0.33 0.06 11 1 -0.09 -0.01 -0.05 -0.06 0.03 0.46 -0.03 0.02 0.34 12 6 0.00 0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 13 1 -0.01 0.02 0.18 -0.36 -0.02 -0.04 0.17 -0.02 -0.22 14 1 0.12 -0.13 -0.09 -0.04 0.25 -0.14 -0.13 0.05 0.19 15 1 -0.11 -0.17 -0.07 -0.02 -0.22 0.10 0.14 0.32 0.03 16 7 0.00 0.03 -0.03 0.02 0.00 0.00 -0.03 -0.02 -0.02 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 -0.03 0.00 0.00 -0.01 -0.03 0.00 0.01 37 38 39 A A A Frequencies -- 3074.3328 3085.3322 3088.5887 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7958 IR Inten -- 8.9900 1.8119 2.2423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 2 1 -0.03 0.01 0.02 -0.17 0.07 0.11 0.31 -0.14 -0.20 3 1 0.03 0.01 0.02 0.20 0.08 0.10 -0.37 -0.15 -0.17 4 1 0.00 0.01 -0.05 -0.02 0.07 -0.28 0.03 -0.12 0.49 5 6 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 6 6 0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.12 0.01 0.02 0.51 -0.04 0.01 0.18 -0.01 8 1 -0.01 0.04 -0.12 0.03 -0.15 0.50 0.01 -0.05 0.15 9 1 0.08 0.04 0.05 -0.41 -0.17 -0.21 -0.13 -0.05 -0.07 10 1 -0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 11 1 -0.04 0.58 -0.09 -0.01 0.08 -0.01 0.00 0.06 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.00 -0.04 0.00 0.00 -0.09 0.00 0.02 -0.34 0.02 14 1 0.02 0.01 0.01 0.06 0.03 0.03 0.27 0.14 0.13 15 1 -0.02 0.01 0.01 -0.05 0.02 0.02 -0.23 0.09 0.12 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3094.6743 3146.6834 3181.9241 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2573 4.2648 0.0202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.06 2 1 0.18 -0.08 -0.12 -0.01 0.00 0.00 -0.11 0.04 0.05 3 1 -0.21 -0.08 -0.10 0.03 0.01 0.01 0.44 0.18 0.20 4 1 0.02 -0.07 0.30 0.00 0.00 0.02 0.02 -0.12 0.50 5 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.03 0.05 6 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 7 1 0.01 0.18 -0.01 0.00 -0.05 0.00 0.02 0.33 -0.02 8 1 0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 0.14 -0.47 9 1 -0.15 -0.06 -0.07 0.00 0.00 0.00 -0.15 -0.07 -0.07 10 1 0.00 -0.03 0.12 0.01 0.14 -0.58 0.00 0.00 0.00 11 1 0.00 0.08 -0.01 -0.05 0.78 -0.11 0.00 0.00 0.00 12 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.01 13 1 -0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 -0.16 0.01 14 1 -0.39 -0.21 -0.19 -0.03 -0.01 -0.02 -0.13 -0.07 -0.06 15 1 0.34 -0.14 -0.18 0.01 0.00 -0.01 0.02 0.00 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4623 3186.2392 3189.6231 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6315 6.6428 IR Inten -- 1.1419 0.4911 0.8739 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.03 2 1 0.08 -0.03 -0.04 -0.03 0.01 0.02 -0.08 0.03 0.04 3 1 -0.33 -0.13 -0.15 0.12 0.05 0.05 0.15 0.06 0.07 4 1 -0.02 0.10 -0.39 0.01 -0.04 0.15 0.01 -0.05 0.19 5 6 -0.02 -0.07 0.03 -0.05 -0.02 -0.06 -0.03 -0.04 -0.02 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.64 -0.05 0.00 0.14 -0.02 0.01 0.32 -0.03 8 1 -0.03 0.12 -0.42 0.02 -0.13 0.42 0.00 -0.04 0.10 9 1 0.18 0.07 0.10 0.54 0.22 0.27 0.38 0.15 0.19 10 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 -0.01 11 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 12 6 0.01 0.01 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 13 1 0.01 -0.09 0.00 0.03 -0.41 0.02 -0.04 0.56 -0.03 14 1 -0.09 -0.04 -0.04 -0.32 -0.16 -0.15 0.43 0.21 0.21 15 1 0.02 -0.01 -0.01 0.04 -0.01 -0.01 -0.08 0.02 0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.9842 3206.1799 3824.6960 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7124 9.2031 IR Inten -- 0.1528 0.3598 105.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 2 1 0.64 -0.29 -0.41 0.16 -0.07 -0.10 0.00 0.00 0.00 3 1 0.38 0.16 0.19 0.10 0.04 0.05 0.00 0.00 0.00 4 1 -0.02 0.06 -0.23 0.00 0.01 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.02 -0.01 0.00 -0.09 0.03 0.02 0.00 0.00 0.00 13 1 0.00 0.09 -0.01 0.00 -0.26 0.01 0.00 0.00 0.00 14 1 -0.06 -0.04 -0.03 0.33 0.18 0.17 0.00 0.00 0.00 15 1 -0.17 0.07 0.09 0.69 -0.28 -0.37 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.71 -0.52 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39780 673.33537 674.99408 X 0.99972 -0.01433 0.01857 Y 0.02113 0.89400 -0.44756 Z -0.01019 0.44783 0.89406 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55285 2.68030 2.67371 Zero-point vibrational energy 443276.8 (Joules/Mol) 105.94569 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.63 307.13 367.92 385.44 413.21 (Kelvin) 492.15 511.15 565.22 623.85 645.65 793.92 1059.64 1206.49 1340.14 1413.40 1485.85 1546.89 1614.64 1629.46 1703.39 1754.12 1835.69 1854.97 1912.94 2010.17 2061.75 2078.70 2088.99 2138.18 2152.24 2160.00 2163.38 2177.66 2188.97 2201.65 2216.39 4423.27 4439.10 4443.78 4452.54 4527.37 4578.07 4581.73 4584.28 4589.15 4602.62 4612.97 5502.88 Zero-point correction= 0.168835 (Hartree/Particle) Thermal correction to Energy= 0.176525 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138222 Sum of electronic and zero-point Energies= -289.225872 Sum of electronic and thermal Energies= -289.218182 Sum of electronic and thermal Enthalpies= -289.217238 Sum of electronic and thermal Free Energies= -289.256485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.604 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.994 22.643 16.504 Vibration 1 0.612 1.922 2.930 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.697 1.490 Vibration 6 0.721 1.591 1.203 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264497D-63 -63.577579 -146.392787 Total V=0 0.120519D+15 14.081056 32.422830 Vib (Bot) 0.517916D-76 -76.285741 -175.654410 Vib (Bot) 1 0.155453D+01 0.191599 0.441172 Vib (Bot) 2 0.929129D+00 -0.031924 -0.073508 Vib (Bot) 3 0.761154D+00 -0.118528 -0.272920 Vib (Bot) 4 0.722177D+00 -0.141356 -0.325485 Vib (Bot) 5 0.666880D+00 -0.175952 -0.405145 Vib (Bot) 6 0.542130D+00 -0.265897 -0.612250 Vib (Bot) 7 0.517541D+00 -0.286055 -0.658667 Vib (Bot) 8 0.456062D+00 -0.340976 -0.785127 Vib (Bot) 9 0.400710D+00 -0.397169 -0.914516 Vib (Bot) 10 0.382536D+00 -0.417328 -0.960933 Vib (Bot) 11 0.283905D+00 -0.546827 -1.259115 Vib (V=0) 0.235991D+02 1.372895 3.161207 Vib (V=0) 1 0.213296D+01 0.328983 0.757511 Vib (V=0) 2 0.155512D+01 0.191764 0.441554 Vib (V=0) 3 0.141069D+01 0.149431 0.344079 Vib (V=0) 4 0.137837D+01 0.139367 0.320904 Vib (V=0) 5 0.133350D+01 0.124994 0.287810 Vib (V=0) 6 0.123750D+01 0.092545 0.213092 Vib (V=0) 7 0.121962D+01 0.086223 0.198537 Vib (V=0) 8 0.117675D+01 0.070685 0.162758 Vib (V=0) 9 0.114076D+01 0.057193 0.131692 Vib (V=0) 10 0.112955D+01 0.052906 0.121820 Vib (V=0) 11 0.107498D+01 0.031400 0.072302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181678 11.931254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000094 0.000001556 -0.000000237 2 1 -0.000000306 -0.000000243 -0.000000404 3 1 -0.000000248 -0.000000105 -0.000000311 4 1 -0.000001114 -0.000000169 -0.000000351 5 6 0.000000503 0.000000179 -0.000000020 6 6 0.000003876 0.000000905 0.000000295 7 1 0.000000091 0.000000079 -0.000000202 8 1 -0.000000574 0.000000105 -0.000000361 9 1 -0.000000090 0.000000638 -0.000000602 10 1 -0.000000718 -0.000000748 0.000000557 11 1 -0.000000137 -0.000000584 0.000000557 12 6 0.000001240 -0.000000808 0.000004020 13 1 0.000000517 0.000000504 -0.000000195 14 1 0.000000486 0.000000658 -0.000001000 15 1 0.000000630 0.000000091 -0.000000367 16 7 -0.000002929 -0.000001007 -0.000003360 17 8 -0.000001514 -0.000000045 0.000001011 18 1 0.000000193 -0.000001008 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004020 RMS 0.000001149 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 --- 0.00121 0.00272 0.00290 0.00329 0.00580 Eigenvalues --- 0.01020 0.01060 0.01628 0.01669 0.01742 Eigenvalues --- 0.04722 0.05464 0.06018 0.06269 0.06375 Eigenvalues --- 0.06512 0.06745 0.06808 0.07740 0.07886 Eigenvalues --- 0.10824 0.11007 0.11113 0.11236 0.11615 Eigenvalues --- 0.12582 0.13417 0.16538 0.19481 0.19821 Eigenvalues --- 0.21602 0.25282 0.41595 0.42434 0.44413 Eigenvalues --- 0.50176 0.62234 0.67051 0.68260 0.77018 Eigenvalues --- 0.78040 0.82658 0.87219 0.90536 0.92426 Eigenvalues --- 0.93056 0.96058 1.12679 Angle between quadratic step and forces= 79.54 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000002 -0.000001 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75794 0.00000 0.00000 -0.00001 -0.00001 0.75793 Y1 2.85183 0.00000 0.00000 0.00000 0.00000 2.85183 Z1 -0.22505 0.00000 0.00000 0.00001 0.00001 -0.22504 X2 -0.86239 0.00000 0.00000 0.00000 0.00000 -0.86239 Y2 3.59702 0.00000 0.00000 -0.00001 -0.00001 3.59701 Z2 0.80160 0.00000 0.00000 0.00003 0.00003 0.80163 X3 2.50139 0.00000 0.00000 0.00000 0.00001 2.50139 Y3 3.58585 0.00000 0.00000 -0.00001 -0.00001 3.58584 Z3 0.59029 0.00000 0.00000 -0.00001 -0.00001 0.59028 X4 0.65216 0.00000 0.00000 -0.00004 -0.00004 0.65212 Y4 3.36642 0.00000 0.00000 0.00000 0.00000 3.36642 Z4 -2.21915 0.00000 0.00000 0.00001 0.00001 -2.21914 X5 2.96862 0.00000 0.00000 0.00000 0.00000 2.96862 Y5 -1.07827 0.00000 0.00000 0.00000 0.00000 -1.07827 Z5 -1.40225 0.00000 0.00000 0.00000 0.00000 -1.40225 X6 -1.71034 0.00000 0.00000 0.00001 0.00001 -1.71033 Y6 -1.07033 0.00000 0.00000 0.00000 0.00000 -1.07033 Z6 -1.15422 0.00000 0.00000 0.00001 0.00000 -1.15422 X7 2.90307 0.00000 0.00000 0.00002 0.00002 2.90309 Y7 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 Z7 -1.26731 0.00000 0.00000 0.00001 0.00001 -1.26730 X8 2.87610 0.00000 0.00000 -0.00002 -0.00002 2.87608 Y8 -0.49506 0.00000 0.00000 -0.00001 -0.00001 -0.49507 Z8 -3.37714 0.00000 0.00000 -0.00001 0.00000 -3.37715 X9 4.71061 0.00000 0.00000 -0.00001 -0.00001 4.71060 Y9 -0.38179 0.00000 0.00000 0.00003 0.00003 -0.38176 Z9 -0.55103 0.00000 0.00000 -0.00002 -0.00001 -0.55105 X10 -1.65071 0.00000 0.00000 0.00001 0.00002 -1.65070 Y10 -0.59740 0.00000 0.00000 -0.00004 -0.00004 -0.59744 Z10 -3.16618 0.00000 0.00000 0.00000 -0.00001 -3.16619 X11 -1.56648 0.00000 0.00000 -0.00002 -0.00002 -1.56650 Y11 -3.11389 0.00000 0.00000 0.00000 0.00000 -3.11389 Z11 -0.89309 0.00000 0.00000 0.00004 0.00004 -0.89306 X12 0.87908 0.00000 0.00000 0.00001 0.00001 0.87908 Y12 -0.71900 0.00000 0.00000 -0.00001 -0.00001 -0.71901 Z12 2.75649 0.00000 0.00000 0.00001 0.00001 2.75650 X13 0.99071 0.00000 0.00000 0.00002 0.00001 0.99072 Y13 -2.77252 0.00000 0.00000 -0.00001 -0.00001 -2.77253 Z13 2.88910 0.00000 0.00000 0.00000 0.00000 2.88910 X14 2.55586 0.00000 0.00000 0.00001 0.00001 2.55587 Y14 0.13436 0.00000 0.00000 0.00000 0.00000 0.13436 Z14 3.59516 0.00000 0.00000 -0.00001 -0.00001 3.59515 X15 -0.82603 0.00000 0.00000 0.00001 0.00001 -0.82602 Y15 -0.04379 0.00000 0.00000 -0.00002 -0.00001 -0.04381 Z15 3.68903 0.00000 0.00000 0.00001 0.00001 3.68904 X16 0.75607 0.00000 0.00000 -0.00001 -0.00001 0.75606 Y16 0.01828 0.00000 0.00000 -0.00001 -0.00001 0.01828 Z16 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 X17 -3.78825 0.00000 0.00000 0.00000 0.00000 -3.78825 Y17 -0.16393 0.00000 0.00000 0.00003 0.00004 -0.16389 Z17 0.11026 0.00000 0.00000 -0.00002 -0.00003 0.11023 X18 -4.64262 0.00000 0.00000 0.00002 0.00002 -4.64260 Y18 1.13275 0.00000 0.00000 0.00002 0.00003 1.13278 Z18 -0.85218 0.00000 0.00000 -0.00005 -0.00005 -0.85224 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.596584D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|KK 2311|21-Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultr afine scf=conver=9||KK_OH_freq||1,1|C,0.401085,1.509126,-0.119089|H,-0 .456357,1.903461,0.424187|H,1.323678,1.897551,0.312369|H,0.345106,1.78 1431,-1.174325|C,1.570926,-0.570597,-0.742039|C,-0.905072,-0.566394,-0 .610788|H,1.53624,-1.658392,-0.670631|H,1.521968,-0.261973,-1.787108|H ,2.492748,-0.202036,-0.291595|H,-0.873519,-0.316132,-1.675472|H,-0.828 943,-1.647802,-0.472604|C,0.465187,-0.380479,1.458671|H,0.524259,-1.46 7154,1.528846|H,1.352504,0.071098,1.902476|H,-0.437114,-0.023175,1.952 151|N,0.400096,0.009676,0.002195|O,-2.004653,-0.086746,0.058346|H,-2.4 56768,0.599425,-0.450956||Version=EM64W-G09RevD.01|State=1-A|HF=-289.3 947072|RMSD=9.597e-010|RMSF=1.149e-006|ZeroPoint=0.1688352|Thermal=0.1 765248|Dipole=0.5790761,0.3099262,-0.5240305|DipoleDeriv=0.0328737,-0. 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00005131,-0.00005508,-0.00015425,0.00010357,0.00012150,-0.00011798,0.0 0049997,0.00037740,0.00080104,0.00009913,-0.00150552,-0.13098637,0.216 38500,-0.17751586,0.10444879,-0.18751346,0.17187059||-0.00000009,-0.00 000156,0.00000024,0.00000031,0.00000024,0.00000040,0.00000025,0.000000 11,0.00000031,0.00000111,0.00000017,0.00000035,-0.00000050,-0.00000018 ,0.00000002,-0.00000388,-0.00000091,-0.00000029,-0.00000009,-0.0000000 8,0.00000020,0.00000057,-0.00000011,0.00000036,0.00000009,-0.00000064, 0.00000060,0.00000072,0.00000075,-0.00000056,0.00000014,0.00000058,-0. 00000056,-0.00000124,0.00000081,-0.00000402,-0.00000052,-0.00000050,0. 00000019,-0.00000049,-0.00000066,0.00000100,-0.00000063,-0.00000009,0. 00000037,0.00000293,0.00000101,0.00000336,0.00000151,0.00000004,-0.000 00101,-0.00000019,0.00000101,-0.00000097|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 12 minutes 44.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 13:37:49 2013.