Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4236. 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 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_FREQ_631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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; ------------------------------------- N(CH3)3 (CH2OH)+ Frequency 631G B3LYP ------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.40009 0.00967 -0.0022 C 0.40109 1.50916 0.11867 H -0.45635 1.90335 -0.42471 H 0.34512 1.78176 1.17383 H 1.32369 1.89745 -0.3129 C 0.46518 -0.38089 -1.45857 H 0.52424 -1.46758 -1.52844 H -0.43712 -0.02371 -1.95215 H 1.3525 0.07056 -1.90249 C 1.57092 -0.5704 0.74219 H 1.52197 -0.26147 1.78718 H 1.53623 -1.65821 0.67109 H 2.49274 -0.20197 0.29163 C -0.90507 -0.56622 0.61095 H -0.82895 -1.64767 0.47308 H -0.87352 -0.31566 1.67556 O -2.00465 -0.08676 -0.05832 H -2.45677 0.59954 0.45079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400089 0.009673 -0.002196 2 6 0 0.401093 1.509161 0.118671 3 1 0 -0.456349 1.903352 -0.424708 4 1 0 0.345121 1.781757 1.173833 5 1 0 1.323690 1.897453 -0.312899 6 6 0 0.465181 -0.380888 -1.458569 7 1 0 0.524241 -1.467582 -1.528437 8 1 0 -0.437116 -0.023709 -1.952146 9 1 0 1.352504 0.070559 -1.902493 10 6 0 1.570923 -0.570396 0.742194 11 1 0 1.521974 -0.261473 1.787175 12 1 0 1.536228 -1.658211 0.671094 13 1 0 2.492741 -0.201966 0.291634 14 6 0 -0.905066 -0.566216 0.610949 15 1 0 -0.828946 -1.647665 0.473078 16 1 0 -0.873520 -0.315657 1.675564 17 8 0 -2.004651 -0.086760 -0.058323 18 1 0 -2.456773 0.599540 0.450794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504352 0.000000 3 H 2.120854 1.088969 0.000000 4 H 2.127521 1.091242 1.792337 0.000000 5 H 2.124450 1.090050 1.783557 1.783635 0.000000 6 C 1.509237 2.462535 2.671299 3.408957 2.690806 7 H 2.127700 3.404281 3.680078 4.229959 3.666076 8 H 2.122341 2.709348 2.459065 3.693690 3.078706 9 H 2.126483 2.657040 2.968994 3.661530 2.421814 10 C 1.503811 2.466139 3.404544 2.687290 2.695297 11 H 2.129318 2.678698 3.673235 2.436383 3.018375 12 H 2.127432 3.409684 4.225621 3.674896 3.695424 13 H 2.123751 2.707926 3.693595 3.053802 2.477842 14 C 1.552747 2.501115 2.715271 2.718967 3.448262 15 H 2.117353 3.406487 3.681653 3.691941 4.221311 16 H 2.131384 2.716342 3.083695 2.477088 3.698591 17 O 2.407327 2.892386 2.547945 3.245149 3.883267 18 H 2.952085 3.017468 2.543251 3.125865 4.069362 6 7 8 9 10 6 C 0.000000 7 H 1.090538 0.000000 8 H 1.088731 1.785639 0.000000 9 H 1.090053 1.786565 1.792789 0.000000 10 C 2.470210 2.656360 3.404490 2.730000 0.000000 11 H 3.415542 3.666531 4.228130 3.708452 1.090786 12 H 2.704470 2.428661 3.667025 3.105761 1.090688 13 H 2.684441 2.964698 3.694643 2.487690 1.090180 14 C 2.488941 2.726234 2.661343 3.437949 2.479469 15 H 2.647782 2.422727 2.944907 3.654361 2.644296 16 H 3.408690 3.680528 3.665510 4.231647 2.628949 17 O 2.854342 3.234687 2.459209 3.833563 3.695871 18 H 3.625565 4.132408 3.200246 4.508700 4.204283 11 12 13 14 15 11 H 0.000000 12 H 1.787937 0.000000 13 H 1.783977 1.783131 0.000000 14 C 2.714203 2.675068 3.432161 0.000000 15 H 3.029060 2.373472 3.627199 1.092856 0.000000 16 H 2.398705 2.935694 3.641415 1.094157 1.795050 17 O 3.984153 3.941996 4.512458 1.373641 2.025116 18 H 4.284587 4.592388 5.016516 1.947417 2.774932 16 17 18 16 H 0.000000 17 O 2.082838 0.000000 18 H 2.200985 0.966759 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 7 0 -0.400089 0.009673 0.002196 2 6 0 -0.401093 1.509161 -0.118671 3 1 0 0.456350 1.903352 0.424708 4 1 0 -0.345120 1.781757 -1.173833 5 1 0 -1.323689 1.897454 0.312899 6 6 0 -0.465181 -0.380888 1.458569 7 1 0 -0.524242 -1.467582 1.528437 8 1 0 0.437116 -0.023709 1.952146 9 1 0 -1.352504 0.070560 1.902493 10 6 0 -1.570923 -0.570395 -0.742194 11 1 0 -1.521974 -0.261472 -1.787175 12 1 0 -1.536229 -1.658210 -0.671094 13 1 0 -2.492741 -0.201965 -0.291634 14 6 0 0.905066 -0.566216 -0.610949 15 1 0 0.828945 -1.647665 -0.473078 16 1 0 0.873520 -0.315657 -1.675564 17 8 0 2.004651 -0.086761 0.058323 18 1 0 2.456773 0.599539 -0.450794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528468 2.6803039 2.6737211 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 284.9051439830 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) = -289.394707235 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. 16 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= 3.20D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 289 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 -- -10.40421 -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 -0.52929 -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 -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55180 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 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14373 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 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 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 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962883 0.225054 -0.032504 -0.030478 -0.028515 0.234242 2 C 0.225054 4.942799 0.386634 0.387539 0.392159 -0.046607 3 H -0.032504 0.386634 0.498278 -0.023882 -0.021882 -0.002799 4 H -0.030478 0.387539 -0.023882 0.514768 -0.023187 0.003936 5 H -0.028515 0.392159 -0.021882 -0.023187 0.493681 -0.003365 6 C 0.234242 -0.046607 -0.002799 0.003936 -0.003365 4.938281 7 H -0.030275 0.003874 0.000042 -0.000202 0.000018 0.389073 8 H -0.028623 -0.003006 0.003211 0.000014 -0.000307 0.389122 9 H -0.029292 -0.003240 -0.000539 0.000049 0.003395 0.391115 10 C 0.232368 -0.042114 0.004100 -0.003162 -0.002642 -0.043568 11 H -0.029723 -0.003090 0.000036 0.003267 -0.000388 0.003939 12 H -0.029921 0.004072 -0.000187 0.000004 0.000011 -0.003422 13 H -0.027542 -0.003453 -0.000054 -0.000342 0.002948 -0.002435 14 C 0.165879 -0.033159 -0.003738 -0.002092 0.003679 -0.039805 15 H -0.048969 0.004593 0.000225 -0.000034 -0.000144 -0.004801 16 H -0.039510 -0.005391 0.000187 0.003612 -0.000040 0.004341 17 O -0.062572 -0.000086 0.010584 -0.000482 0.000204 -0.004475 18 H 0.000484 0.001972 0.000198 -0.000044 -0.000018 0.000025 7 8 9 10 11 12 1 N -0.030275 -0.028623 -0.029292 0.232368 -0.029723 -0.029921 2 C 0.003874 -0.003006 -0.003240 -0.042114 -0.003090 0.004072 3 H 0.000042 0.003211 -0.000539 0.004100 0.000036 -0.000187 4 H -0.000202 0.000014 0.000049 -0.003162 0.003267 0.000004 5 H 0.000018 -0.000307 0.003395 -0.002642 -0.000388 0.000011 6 C 0.389073 0.389122 0.391115 -0.043568 0.003939 -0.003422 7 H 0.506170 -0.021558 -0.024009 -0.002715 0.000042 0.003256 8 H -0.021558 0.474006 -0.022301 0.003707 -0.000182 0.000017 9 H -0.024009 -0.022301 0.505070 -0.003290 -0.000009 -0.000320 10 C -0.002715 0.003707 -0.003290 4.920458 0.389137 0.389734 11 H 0.000042 -0.000182 -0.000009 0.389137 0.506251 -0.023641 12 H 0.003256 0.000017 -0.000320 0.389734 -0.023641 0.501421 13 H -0.000520 0.000007 0.003097 0.391297 -0.023206 -0.023139 14 C -0.002217 -0.005796 0.003543 -0.035587 -0.003344 -0.002557 15 H 0.003717 -0.000241 -0.000042 -0.000503 -0.000398 0.004629 16 H -0.000023 0.000336 -0.000158 0.000324 0.003941 -0.000733 17 O -0.000240 0.011014 0.000073 0.002112 0.000026 0.000045 18 H 0.000003 -0.000288 -0.000005 -0.000083 -0.000013 0.000004 13 14 15 16 17 18 1 N -0.027542 0.165879 -0.048969 -0.039510 -0.062572 0.000484 2 C -0.003453 -0.033159 0.004593 -0.005391 -0.000086 0.001972 3 H -0.000054 -0.003738 0.000225 0.000187 0.010584 0.000198 4 H -0.000342 -0.002092 -0.000034 0.003612 -0.000482 -0.000044 5 H 0.002948 0.003679 -0.000144 -0.000040 0.000204 -0.000018 6 C -0.002435 -0.039805 -0.004801 0.004341 -0.004475 0.000025 7 H -0.000520 -0.002217 0.003717 -0.000023 -0.000240 0.000003 8 H 0.000007 -0.005796 -0.000241 0.000336 0.011014 -0.000288 9 H 0.003097 0.003543 -0.000042 -0.000158 0.000073 -0.000005 10 C 0.391297 -0.035587 -0.000503 0.000324 0.002112 -0.000083 11 H -0.023206 -0.003344 -0.000398 0.003941 0.000026 -0.000013 12 H -0.023139 -0.002557 0.004629 -0.000733 0.000045 0.000004 13 H 0.496933 0.002799 -0.000247 -0.000068 -0.000081 0.000003 14 C 0.002799 4.733963 0.402651 0.386352 0.274764 -0.025487 15 H -0.000247 0.402651 0.530545 -0.033450 -0.037692 0.005453 16 H -0.000068 0.386352 -0.033450 0.556291 -0.025108 -0.011227 17 O -0.000081 0.274764 -0.037692 -0.025108 8.022592 0.297591 18 H 0.000003 -0.025487 0.005453 -0.011227 0.297591 0.377019 Mulliken charges: 1 1 N -0.402985 2 C -0.208549 3 H 0.182089 4 H 0.170717 5 H 0.184392 6 C -0.202795 7 H 0.175562 8 H 0.200867 9 H 0.176863 10 C -0.199572 11 H 0.177351 12 H 0.180728 13 H 0.184003 14 C 0.180152 15 H 0.174711 16 H 0.160323 17 O -0.488271 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402985 2 C 0.328650 6 C 0.350497 10 C 0.342511 14 C 0.515186 17 O -0.133859 APT charges: 1 1 N -0.445049 2 C 0.165997 3 H 0.061146 4 H 0.040955 5 H 0.055081 6 C 0.172452 7 H 0.047180 8 H 0.076050 9 H 0.048827 10 C 0.181505 11 H 0.046043 12 H 0.050270 13 H 0.053744 14 C 0.702383 15 H 0.009820 16 H -0.001567 17 O -0.576555 18 H 0.311719 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.445049 2 C 0.323178 6 C 0.344508 10 C 0.331562 14 C 0.710636 17 O -0.264836 Electronic spatial extent (au): = 608.4843 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7881 Z= -1.3317 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4177 YY= -30.0472 ZZ= -30.4792 XY= 2.8298 XZ= -3.0420 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3992 ZZ= -0.8311 XY= 2.8298 XZ= -3.0420 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8222 YYY= 1.2219 ZZZ= 0.5296 XYY= 1.6881 XXY= 7.7568 XXZ= -7.8361 XZZ= 0.7807 YZZ= -0.3530 YYZ= -0.6176 XYZ= -1.4767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2879 YYYY= -175.1762 ZZZZ= -176.0198 XXXY= 22.9175 XXXZ= -16.2109 YYYX= 1.3380 YYYZ= -0.9403 ZZZX= -1.9341 ZZZY= -3.3407 XXYY= -82.0815 XXZZ= -82.6876 YYZZ= -62.6001 XXYZ= 1.0195 YYXZ= -1.2742 ZZXY= 1.5991 N-N= 2.849051439830D+02 E-N=-1.231896399624D+03 KE= 2.866402021605D+02 Exact polarizability: 53.741 1.469 50.346 -0.262 -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 --- -8.4533 -5.0423 -1.1594 -0.0011 -0.0010 -0.0008 Low frequencies --- 131.1008 213.4660 255.7054 Diagonal vibrational polarizability: 22.9811440 20.6815681 9.5746483 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 -- 131.1006 213.4657 255.7053 Red. masses -- 2.1487 1.1242 2.6300 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0745 3.3577 28.7576 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 -0.06 2 6 -0.10 0.04 -0.04 -0.04 0.01 -0.02 0.11 -0.04 -0.09 3 1 -0.01 0.08 -0.21 -0.20 0.07 0.19 0.31 -0.12 -0.35 4 1 -0.33 0.03 -0.05 0.22 0.00 -0.01 -0.17 -0.08 -0.11 5 1 -0.03 0.00 0.16 -0.17 -0.03 -0.27 0.27 0.06 0.17 6 6 0.10 0.04 -0.02 0.04 0.02 0.00 0.11 -0.08 -0.06 7 1 0.34 0.02 -0.01 -0.26 0.04 0.00 0.00 -0.08 -0.11 8 1 0.02 0.23 -0.03 0.18 -0.22 -0.10 0.20 -0.19 -0.14 9 1 0.00 -0.15 -0.03 0.20 0.27 0.09 0.20 0.00 0.05 10 6 0.00 -0.04 0.04 0.00 -0.02 0.01 -0.09 0.04 0.04 11 1 0.03 -0.20 -0.01 -0.22 0.27 0.09 -0.28 0.19 0.08 12 1 -0.04 -0.03 0.20 0.23 -0.03 -0.28 -0.06 0.03 -0.12 13 1 0.00 0.06 -0.04 0.00 -0.33 0.26 -0.02 -0.05 0.26 14 6 0.00 0.10 -0.09 0.00 0.02 -0.02 -0.01 -0.02 0.00 15 1 -0.09 0.07 -0.38 -0.02 0.02 -0.07 0.04 -0.02 -0.01 16 1 0.10 0.38 -0.03 0.02 0.08 -0.01 0.10 -0.02 -0.01 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 -- 267.8953 287.1888 342.0352 Red. masses -- 1.0715 1.1480 1.5434 Frc consts -- 0.0453 0.0558 0.1064 IR Inten -- 1.4528 0.0213 51.0140 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 2 6 0.00 0.02 0.01 0.05 -0.01 -0.02 0.05 -0.03 -0.07 3 1 0.09 0.00 -0.13 -0.18 0.01 0.32 0.14 -0.04 -0.21 4 1 -0.17 0.02 0.00 0.48 -0.03 -0.01 -0.08 -0.11 -0.10 5 1 0.07 0.02 0.17 -0.13 -0.01 -0.41 0.14 0.07 0.03 6 6 -0.04 0.03 0.01 0.04 -0.02 -0.01 -0.09 -0.04 -0.01 7 1 0.28 0.01 0.03 0.41 -0.04 -0.01 -0.09 -0.04 -0.04 8 1 -0.20 0.30 0.10 -0.12 0.28 0.06 -0.14 -0.05 0.08 9 1 -0.22 -0.22 -0.10 -0.15 -0.33 -0.08 -0.13 -0.07 -0.07 10 6 0.02 0.00 -0.01 -0.04 0.02 0.04 -0.08 0.02 0.08 11 1 -0.19 0.33 0.08 -0.07 0.01 0.03 -0.20 0.07 0.09 12 1 0.27 -0.02 -0.36 -0.08 0.02 0.05 -0.08 0.02 0.03 13 1 0.00 -0.35 0.23 -0.01 0.07 0.07 -0.02 0.01 0.21 14 6 -0.01 -0.02 0.02 -0.01 0.00 -0.02 0.07 0.04 -0.01 15 1 -0.03 -0.01 0.06 0.01 -0.01 -0.04 0.14 0.04 -0.06 16 1 -0.02 -0.07 0.01 0.00 0.02 -0.01 0.04 0.11 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 -- 355.2631 392.8336 433.6007 Red. masses -- 2.1966 1.6673 2.5018 Frc consts -- 0.1633 0.1516 0.2771 IR Inten -- 4.3378 27.6555 3.6233 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 -0.03 -0.03 0.00 0.01 -0.05 -0.13 2 6 0.17 0.00 0.05 0.07 -0.04 0.06 -0.03 -0.04 0.17 3 1 0.21 -0.17 0.10 0.13 -0.14 0.03 -0.06 -0.16 0.30 4 1 0.27 0.03 0.06 0.01 0.03 0.07 -0.02 0.28 0.25 5 1 0.21 0.13 0.02 0.14 0.02 0.16 -0.04 -0.19 0.27 6 6 -0.12 0.04 0.02 0.10 0.09 0.04 -0.02 0.15 -0.12 7 1 -0.24 0.05 0.06 0.18 0.09 0.17 -0.05 0.16 0.10 8 1 -0.15 -0.01 0.10 0.13 0.20 -0.11 -0.04 0.23 -0.14 9 1 -0.13 0.15 -0.10 0.12 0.09 0.08 -0.02 0.25 -0.22 10 6 0.05 -0.15 0.05 0.03 -0.03 -0.11 -0.13 -0.03 0.03 11 1 -0.01 -0.24 0.02 0.12 0.04 -0.08 -0.29 -0.09 0.01 12 1 0.20 -0.14 0.15 0.07 -0.03 -0.18 -0.19 -0.03 0.10 13 1 0.01 -0.24 0.04 -0.04 -0.10 -0.18 -0.03 0.06 0.18 14 6 -0.05 0.11 -0.11 -0.06 -0.03 -0.01 0.12 -0.07 -0.04 15 1 -0.03 0.07 -0.36 0.01 -0.03 0.01 0.13 -0.06 0.05 16 1 -0.07 0.35 -0.05 -0.06 -0.04 -0.01 0.20 -0.15 -0.06 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 -- 448.7420 551.8078 736.4933 Red. masses -- 2.1531 3.0586 4.1974 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3025 2.2732 21.8445 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.12 -0.06 0.20 -0.02 -0.02 -0.03 0.01 0.01 2 6 0.04 0.17 0.02 -0.06 -0.01 0.01 -0.01 0.26 -0.02 3 1 0.06 0.07 0.06 -0.15 0.22 -0.02 -0.01 0.26 -0.02 4 1 0.05 0.25 0.04 -0.22 0.03 0.01 -0.01 0.24 -0.03 5 1 0.06 0.18 0.07 -0.15 -0.30 0.07 -0.02 0.25 -0.03 6 6 0.02 -0.07 -0.14 -0.05 0.01 -0.04 -0.02 -0.07 0.26 7 1 0.05 -0.08 -0.34 -0.20 0.02 -0.03 -0.03 -0.07 0.23 8 1 0.03 -0.16 -0.09 -0.16 -0.05 0.19 -0.02 -0.06 0.26 9 1 0.03 -0.18 -0.01 -0.14 0.10 -0.29 -0.03 -0.07 0.24 10 6 0.02 -0.11 0.06 0.20 0.10 0.13 -0.09 -0.05 -0.06 11 1 -0.09 -0.30 0.00 0.10 0.08 0.12 -0.03 -0.06 -0.07 12 1 0.22 -0.09 0.26 0.12 0.10 0.13 -0.02 -0.05 -0.07 13 1 -0.02 -0.20 0.06 0.26 0.15 0.20 -0.17 -0.12 -0.15 14 6 -0.04 -0.05 0.08 -0.02 -0.11 -0.10 0.22 -0.19 -0.21 15 1 -0.11 0.00 0.34 0.01 -0.11 -0.08 0.22 -0.18 -0.15 16 1 0.02 -0.31 0.01 0.00 -0.15 -0.12 0.26 -0.17 -0.21 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 -- 838.5702 931.4335 982.3589 Red. masses -- 3.2722 2.4737 2.3497 Frc consts -- 1.3557 1.2645 1.3360 IR Inten -- 96.0486 22.4439 11.8513 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 -0.08 -0.09 0.00 -0.15 0.15 0.11 0.13 0.14 2 6 0.04 0.13 -0.03 0.01 0.18 0.02 0.05 -0.10 0.06 3 1 -0.06 0.29 0.02 0.01 0.28 -0.07 -0.07 0.38 -0.10 4 1 -0.10 0.26 0.00 -0.03 -0.09 -0.05 -0.12 -0.36 -0.01 5 1 -0.07 -0.25 0.07 -0.03 0.17 -0.06 -0.07 -0.20 -0.09 6 6 0.03 -0.05 0.12 0.01 0.03 -0.19 0.05 0.07 -0.06 7 1 -0.10 -0.04 0.21 0.01 0.04 0.04 -0.10 0.06 -0.36 8 1 -0.07 -0.03 0.29 -0.01 0.08 -0.20 -0.08 -0.16 0.34 9 1 -0.06 0.10 -0.23 0.04 0.08 -0.17 -0.07 -0.06 -0.16 10 6 -0.12 -0.10 -0.12 -0.02 -0.04 0.03 -0.17 -0.05 -0.07 11 1 -0.32 -0.06 -0.12 0.24 0.18 0.11 0.06 -0.07 -0.06 12 1 -0.32 -0.10 -0.09 -0.20 -0.07 -0.21 0.10 -0.03 -0.03 13 1 0.13 0.14 0.18 -0.04 0.04 -0.09 -0.30 -0.18 -0.22 14 6 -0.17 0.09 0.11 0.01 -0.09 0.05 0.05 -0.01 -0.03 15 1 -0.06 0.06 -0.01 0.17 -0.16 -0.40 -0.03 0.01 0.07 16 1 -0.10 0.04 0.09 -0.16 0.38 0.17 -0.01 -0.05 -0.04 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 -- 1032.7176 1075.1442 1122.2293 Red. masses -- 1.2959 1.1952 1.4484 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0714 0.3300 37.8851 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.05 -0.03 0.00 0.01 0.00 0.02 0.01 0.04 2 6 0.03 -0.04 -0.03 -0.04 -0.01 -0.07 0.01 0.00 0.01 3 1 -0.08 0.05 0.08 0.01 -0.37 0.13 0.00 0.07 -0.01 4 1 -0.09 0.18 0.02 0.09 0.37 0.04 -0.01 -0.05 0.00 5 1 -0.03 -0.29 0.06 0.07 0.02 0.15 0.00 0.01 0.00 6 6 -0.03 0.03 0.04 0.04 0.06 0.02 -0.07 0.06 -0.01 7 1 0.08 0.01 -0.20 -0.08 0.04 -0.39 0.17 0.03 -0.26 8 1 0.06 -0.07 -0.06 -0.03 -0.20 0.33 0.10 -0.09 -0.21 9 1 0.01 -0.13 0.27 -0.09 -0.15 -0.03 0.04 -0.16 0.45 10 6 0.00 0.04 -0.02 0.00 -0.06 0.05 0.04 -0.07 -0.06 11 1 -0.14 -0.14 -0.08 0.26 0.23 0.14 -0.29 0.07 -0.04 12 1 0.18 0.06 0.15 -0.23 -0.08 -0.26 -0.35 -0.08 -0.02 13 1 -0.03 -0.10 0.04 -0.01 0.12 -0.12 0.34 0.25 0.28 14 6 0.00 -0.09 0.06 0.00 -0.01 0.00 0.07 0.03 0.03 15 1 0.02 -0.16 -0.43 0.00 -0.01 -0.04 0.10 0.03 0.09 16 1 0.00 0.40 0.18 0.00 0.03 0.01 -0.11 0.02 0.03 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 -- 1132.5302 1183.9077 1219.1767 Red. masses -- 1.2687 3.3466 1.2609 Frc consts -- 0.9588 2.7637 1.1043 IR Inten -- 6.7697 90.6740 8.2010 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.05 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.05 2 6 -0.09 -0.02 0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 3 1 0.12 -0.23 -0.12 -0.07 -0.07 0.12 -0.03 0.25 -0.04 4 1 0.18 -0.30 0.00 -0.02 0.32 0.01 -0.10 -0.13 0.00 5 1 0.06 0.51 -0.09 0.05 -0.12 0.12 -0.04 -0.11 -0.08 6 6 0.05 -0.01 0.01 0.05 -0.07 -0.02 -0.04 -0.02 0.01 7 1 -0.10 0.00 0.02 -0.10 -0.04 0.32 0.07 -0.02 0.09 8 1 -0.06 -0.01 0.22 -0.09 0.12 0.11 0.02 0.07 -0.17 9 1 -0.03 0.05 -0.21 0.04 0.16 -0.27 0.04 0.04 0.12 10 6 0.02 -0.01 -0.06 -0.04 0.04 0.02 0.00 -0.07 0.06 11 1 -0.25 -0.04 -0.08 0.07 -0.07 -0.01 0.22 0.22 0.15 12 1 -0.10 -0.01 0.08 0.16 0.05 0.03 -0.22 -0.10 -0.25 13 1 0.18 0.09 0.18 -0.16 -0.12 -0.09 0.01 0.15 -0.11 14 6 0.03 -0.03 0.03 0.22 0.11 0.22 0.02 0.04 0.00 15 1 -0.17 -0.04 -0.15 0.14 0.09 0.10 -0.34 0.07 0.01 16 1 0.18 0.14 0.07 0.27 0.34 0.28 0.47 -0.02 -0.03 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 -- 1275.8678 1289.2722 1329.5579 Red. masses -- 2.0434 1.8706 1.7317 Frc consts -- 1.9598 1.8320 1.8036 IR Inten -- 5.9991 1.5424 19.4054 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.13 0.12 0.16 -0.07 -0.07 0.00 -0.13 0.13 2 6 -0.06 -0.05 -0.09 -0.09 0.02 0.04 0.00 0.04 -0.06 3 1 -0.05 -0.35 0.12 0.14 -0.20 -0.15 -0.05 -0.10 0.13 4 1 0.16 0.36 0.03 0.22 -0.20 0.00 0.01 0.15 -0.02 5 1 0.13 0.05 0.22 0.02 0.34 -0.03 0.04 -0.10 0.14 6 6 -0.07 -0.09 -0.06 -0.09 0.04 0.02 -0.01 0.05 -0.04 7 1 0.16 -0.07 0.43 0.24 0.01 -0.17 0.02 0.04 -0.09 8 1 -0.04 0.23 -0.33 0.12 -0.11 -0.24 0.02 -0.12 0.05 9 1 0.18 0.24 0.09 0.02 -0.08 0.35 -0.02 -0.12 0.11 10 6 -0.05 -0.04 -0.03 -0.08 0.04 0.05 0.00 0.06 -0.05 11 1 0.02 0.06 0.01 0.28 -0.11 0.02 -0.10 -0.16 -0.12 12 1 -0.03 -0.03 -0.01 0.28 0.04 -0.09 0.09 0.07 0.22 13 1 -0.01 0.03 -0.01 -0.26 -0.15 -0.18 0.02 -0.17 0.16 14 6 0.00 -0.04 -0.04 -0.01 0.03 0.04 0.01 0.09 -0.06 15 1 -0.21 -0.02 -0.02 0.13 0.00 -0.05 -0.25 0.14 0.16 16 1 -0.15 0.00 -0.03 0.13 -0.05 0.01 0.47 -0.24 -0.15 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 -- 1397.1397 1432.9928 1444.7681 Red. masses -- 1.1764 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2033 3.0383 6.6468 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.01 0.02 -0.05 -0.04 0.00 -0.03 0.02 2 6 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 0.00 3 1 -0.01 0.04 -0.02 -0.02 0.08 -0.02 -0.17 0.41 -0.08 4 1 -0.01 0.04 0.02 -0.03 0.06 0.02 0.02 0.39 0.11 5 1 0.02 0.07 -0.03 0.02 0.10 -0.06 0.18 0.41 -0.03 6 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.06 7 1 0.00 -0.01 0.00 -0.02 0.02 0.06 -0.01 -0.03 -0.34 8 1 -0.03 0.05 0.01 -0.01 -0.07 0.07 0.17 0.10 -0.34 9 1 0.03 0.05 0.01 0.00 -0.09 0.09 -0.14 0.09 -0.33 10 6 0.00 -0.01 0.00 0.02 0.03 0.03 -0.01 0.00 -0.01 11 1 -0.02 0.05 0.02 -0.12 -0.17 -0.04 0.04 0.00 0.00 12 1 0.05 -0.01 -0.02 -0.12 0.01 -0.16 0.05 0.01 0.04 13 1 0.02 0.10 -0.04 -0.13 -0.13 -0.14 0.02 0.00 0.05 14 6 0.03 0.06 -0.04 0.09 0.00 -0.02 0.00 0.00 0.00 15 1 0.62 0.06 0.18 -0.59 0.09 0.23 -0.06 0.00 0.00 16 1 -0.38 -0.08 -0.07 -0.58 0.17 0.04 0.04 -0.01 0.00 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 -- 1451.9223 1486.1108 1495.8815 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2225 0.1090 5.2980 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 -0.04 0.01 -0.02 0.01 -0.02 -0.02 -0.02 0.01 3 1 -0.07 0.21 -0.06 -0.10 0.14 0.02 0.03 0.17 -0.20 4 1 -0.02 0.18 0.06 0.31 -0.18 -0.05 0.21 0.13 0.06 5 1 0.07 0.20 -0.06 0.13 -0.08 0.37 0.02 0.01 0.05 6 6 0.01 0.02 -0.05 0.03 0.03 0.00 -0.02 0.01 -0.02 7 1 -0.02 0.03 0.28 -0.34 0.05 0.20 0.21 0.01 0.15 8 1 -0.12 -0.13 0.29 0.15 -0.02 -0.21 0.00 -0.23 0.14 9 1 0.08 -0.14 0.28 -0.22 -0.41 -0.03 0.02 0.04 0.02 10 6 -0.06 -0.03 -0.03 0.00 -0.02 0.02 0.05 -0.01 -0.01 11 1 0.37 0.19 0.06 -0.22 0.08 0.03 -0.23 0.44 0.11 12 1 0.37 0.01 0.20 0.24 -0.01 -0.04 -0.22 0.02 0.45 13 1 0.21 0.22 0.29 0.00 0.28 -0.21 -0.20 -0.23 -0.31 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 15 1 -0.10 0.00 0.02 -0.01 0.00 0.02 0.03 -0.01 -0.10 16 1 -0.06 0.04 0.01 0.00 0.02 0.00 0.01 -0.10 -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 -- 1501.2791 1503.6261 1513.5479 Red. masses -- 1.1031 1.0842 1.0897 Frc consts -- 1.4648 1.4442 1.4707 IR Inten -- 3.4422 1.2056 25.6381 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 2 6 -0.02 -0.04 0.00 0.02 -0.03 -0.02 0.01 -0.02 0.02 3 1 -0.02 0.28 -0.21 -0.26 0.09 0.34 0.14 -0.13 -0.12 4 1 0.28 0.17 0.07 -0.30 -0.02 -0.03 -0.20 0.26 0.07 5 1 0.08 0.06 0.11 0.18 0.34 0.01 -0.13 0.06 -0.36 6 6 0.02 -0.02 -0.04 -0.02 0.02 -0.03 0.01 0.03 -0.01 7 1 -0.27 0.01 -0.01 0.27 0.02 0.22 -0.19 0.04 0.30 8 1 -0.24 0.31 0.20 0.01 -0.32 0.18 0.14 -0.13 -0.16 9 1 0.19 -0.06 0.37 0.02 0.04 0.01 -0.19 -0.36 -0.01 10 6 0.03 0.03 0.03 0.02 0.01 0.03 0.01 0.01 0.00 11 1 -0.07 -0.29 -0.07 -0.28 -0.19 -0.05 0.00 -0.02 -0.01 12 1 -0.23 -0.01 -0.26 0.04 -0.01 -0.27 -0.17 0.00 0.01 13 1 -0.05 -0.15 -0.01 -0.04 0.14 -0.21 -0.05 -0.14 0.00 14 6 -0.04 0.00 0.00 -0.03 0.00 0.01 -0.04 -0.03 -0.03 15 1 0.15 -0.02 -0.04 0.13 -0.03 -0.06 0.18 0.01 0.32 16 1 0.17 -0.03 -0.01 0.14 -0.04 0.00 0.20 0.31 0.05 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 -- 1521.4107 1530.2257 1540.4666 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9421 17.1911 51.1031 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 2 6 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 3 1 -0.19 0.11 0.20 0.03 0.14 -0.16 -0.20 -0.02 0.33 4 1 0.06 -0.23 -0.07 0.34 -0.05 0.00 -0.20 -0.22 -0.08 5 1 0.17 0.06 0.28 0.02 -0.17 0.23 0.14 0.19 0.11 6 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.01 7 1 0.01 0.02 0.18 0.36 -0.02 -0.04 -0.17 -0.02 -0.22 8 1 0.11 -0.17 -0.07 0.02 -0.22 0.10 -0.14 0.32 0.03 9 1 -0.12 -0.13 -0.09 0.04 0.25 -0.14 0.13 0.05 0.19 10 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 0.40 -0.08 -0.02 0.03 -0.11 -0.03 -0.03 0.27 0.07 12 1 -0.39 0.00 0.04 0.06 0.00 -0.11 -0.03 0.01 0.29 13 1 0.00 -0.41 0.34 0.07 0.08 0.07 -0.08 -0.09 -0.11 14 6 0.00 0.00 0.01 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 15 1 0.09 -0.01 -0.05 0.06 0.03 0.46 0.03 0.02 0.34 16 1 -0.09 -0.04 -0.01 0.12 0.45 0.08 0.09 0.33 0.06 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 -- 3074.3286 3085.3308 3088.5885 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7958 IR Inten -- 8.9906 1.8113 2.2424 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 3 1 0.03 0.01 0.02 0.17 0.07 0.11 -0.31 -0.14 -0.20 4 1 0.00 0.01 -0.05 0.02 0.07 -0.28 -0.03 -0.12 0.49 5 1 -0.03 0.01 0.02 -0.20 0.08 0.10 0.37 -0.15 -0.17 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 7 1 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.02 -0.34 0.02 8 1 0.02 0.01 0.01 0.05 0.02 0.02 0.23 0.09 0.12 9 1 -0.02 0.01 0.01 -0.06 0.03 0.03 -0.27 0.14 0.13 10 6 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 11 1 0.01 0.04 -0.12 -0.03 -0.15 0.50 -0.01 -0.05 0.15 12 1 0.01 -0.12 0.01 -0.02 0.51 -0.04 -0.01 0.18 -0.01 13 1 -0.08 0.04 0.05 0.41 -0.17 -0.21 0.13 -0.05 -0.07 14 6 -0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.04 0.58 -0.09 0.01 0.08 -0.01 0.00 0.06 -0.01 16 1 0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 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 -- 3094.6774 3146.6751 3181.9224 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2571 4.2652 0.0205 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.06 3 1 -0.18 -0.08 -0.12 -0.01 0.00 0.00 0.11 0.04 0.05 4 1 -0.02 -0.07 0.30 0.00 0.00 -0.02 -0.02 -0.12 0.50 5 1 0.21 -0.08 -0.10 0.03 -0.01 -0.01 -0.44 0.18 0.20 6 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.02 0.01 7 1 0.03 0.51 -0.03 0.00 0.02 0.00 -0.01 -0.16 0.01 8 1 -0.34 -0.14 -0.18 0.01 0.00 0.01 -0.01 0.00 -0.01 9 1 0.39 -0.21 -0.19 -0.03 0.01 0.02 0.13 -0.07 -0.06 10 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.05 11 1 -0.01 -0.06 0.19 0.00 0.02 -0.05 0.03 0.14 -0.47 12 1 -0.01 0.18 -0.01 0.00 0.05 0.00 -0.02 0.33 -0.02 13 1 0.15 -0.06 -0.07 0.00 0.00 0.00 0.15 -0.07 -0.07 14 6 0.00 0.00 -0.01 0.00 0.08 -0.06 0.00 0.00 0.00 15 1 0.00 0.08 -0.01 -0.05 -0.78 0.11 0.00 0.00 0.00 16 1 0.00 -0.03 0.12 0.01 -0.14 0.58 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 -- 3184.4614 3186.2420 3189.6289 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6315 6.6428 IR Inten -- 1.1423 0.4898 0.8742 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.05 -0.01 0.00 0.02 0.01 0.00 -0.03 3 1 -0.08 -0.03 -0.04 -0.03 -0.01 -0.02 0.08 0.03 0.04 4 1 0.02 0.10 -0.39 0.01 0.04 -0.15 -0.01 -0.05 0.19 5 1 0.33 -0.13 -0.15 0.12 -0.05 -0.05 -0.15 0.06 0.07 6 6 0.00 0.01 0.00 0.02 -0.05 -0.01 0.03 -0.07 -0.02 7 1 -0.01 -0.09 0.00 0.03 0.41 -0.02 0.04 0.56 -0.03 8 1 -0.02 -0.01 -0.01 0.04 0.01 0.01 0.08 0.02 0.04 9 1 0.09 -0.04 -0.04 -0.32 0.16 0.15 -0.43 0.21 0.21 10 6 0.02 -0.07 0.03 -0.05 0.02 0.06 0.03 -0.04 -0.02 11 1 0.03 0.12 -0.42 0.02 0.13 -0.42 0.00 -0.04 0.10 12 1 -0.03 0.64 -0.04 0.00 -0.14 0.02 -0.01 0.32 -0.03 13 1 -0.18 0.06 0.10 0.54 -0.22 -0.27 -0.38 0.15 0.19 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 1 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 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 -- 3198.9893 3206.1848 3824.7319 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7125 9.2033 IR Inten -- 0.1528 0.3599 105.1391 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 3 1 0.64 0.29 0.41 0.16 0.07 0.10 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 1 0.38 -0.16 -0.19 0.10 -0.04 -0.05 0.00 0.00 0.00 6 6 0.02 0.01 0.00 -0.09 -0.03 -0.02 0.00 0.00 0.00 7 1 0.00 -0.09 0.01 0.00 0.26 -0.01 0.00 0.00 0.00 8 1 -0.17 -0.07 -0.09 0.69 0.28 0.37 0.00 0.00 0.00 9 1 -0.06 0.04 0.03 0.33 -0.18 -0.17 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 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 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 396.39841 673.33455 674.99231 X 0.99972 0.01433 -0.01857 Y -0.02113 0.89392 -0.44773 Z 0.01018 0.44800 0.89398 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 2.67372 Zero-point vibrational energy 443276.4 (Joules/Mol) 105.94561 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.62 307.13 367.90 385.44 413.20 (Kelvin) 492.11 511.14 565.20 623.85 645.64 793.93 1059.65 1206.51 1340.12 1413.39 1485.85 1546.89 1614.64 1629.46 1703.38 1754.12 1835.69 1854.97 1912.93 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 4527.36 4578.07 4581.72 4584.29 4589.16 4602.63 4612.98 5502.93 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= -289.218183 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 28.605 82.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.643 16.505 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 1.698 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 0.264564D-63 -63.577469 -146.392533 Total V=0 0.120533D+15 14.081107 32.422946 Vib (Bot) 0.518048D-76 -76.285630 -175.654155 Vib (Bot) 1 0.155460D+01 0.191619 0.441218 Vib (Bot) 2 0.929135D+00 -0.031921 -0.073501 Vib (Bot) 3 0.761185D+00 -0.118510 -0.272878 Vib (Bot) 4 0.722179D+00 -0.141355 -0.325483 Vib (Bot) 5 0.666897D+00 -0.175941 -0.405120 Vib (Bot) 6 0.542183D+00 -0.265854 -0.612151 Vib (Bot) 7 0.517549D+00 -0.286048 -0.658650 Vib (Bot) 8 0.456087D+00 -0.340952 -0.785072 Vib (Bot) 9 0.400710D+00 -0.397170 -0.914517 Vib (Bot) 10 0.382541D+00 -0.417322 -0.960919 Vib (Bot) 11 0.283903D+00 -0.546829 -1.259121 Vib (V=0) 0.236018D+02 1.372946 3.161324 Vib (V=0) 1 0.213303D+01 0.328997 0.757543 Vib (V=0) 2 0.155513D+01 0.191766 0.441557 Vib (V=0) 3 0.141072D+01 0.149440 0.344097 Vib (V=0) 4 0.137837D+01 0.139367 0.320905 Vib (V=0) 5 0.133352D+01 0.124999 0.287820 Vib (V=0) 6 0.123754D+01 0.092559 0.213124 Vib (V=0) 7 0.121962D+01 0.086226 0.198542 Vib (V=0) 8 0.117677D+01 0.070691 0.162772 Vib (V=0) 9 0.114076D+01 0.057193 0.131691 Vib (V=0) 10 0.112955D+01 0.052907 0.121823 Vib (V=0) 11 0.107498D+01 0.031400 0.072301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181677 11.931253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001157 0.000001217 0.000001476 2 6 0.000000094 -0.000000262 0.000000807 3 1 -0.000000474 -0.000000038 -0.000000074 4 1 -0.000000945 -0.000000210 -0.000000216 5 1 -0.000000787 0.000000076 0.000000398 6 6 0.000000096 0.000000761 -0.000001068 7 1 0.000000587 -0.000000283 -0.000000275 8 1 0.000000613 -0.000000175 -0.000000086 9 1 0.000000634 0.000000526 0.000000767 10 6 0.000000045 0.000000416 -0.000000601 11 1 -0.000000333 -0.000000094 0.000000435 12 1 0.000000402 0.000000175 0.000000358 13 1 -0.000000080 0.000000305 0.000001100 14 6 -0.000000309 -0.000001418 0.000000223 15 1 0.000000574 -0.000000535 -0.000000835 16 1 -0.000000340 -0.000000131 -0.000001051 17 8 0.000000333 -0.000001239 -0.000001344 18 1 -0.000001266 0.000000912 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000676 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 0.00289 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 0.06744 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 0.44414 Eigenvalues --- 0.50178 0.62234 0.67050 0.68259 0.77018 Eigenvalues --- 0.78040 0.82658 0.87219 0.90537 0.92426 Eigenvalues --- 0.93057 0.96057 1.12680 Angle between quadratic step and forces= 81.22 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000002 0.000002 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75606 0.00000 0.00000 0.00000 0.00000 0.75606 Y1 0.01828 0.00000 0.00000 -0.00001 0.00000 0.01827 Z1 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 X2 0.75796 0.00000 0.00000 -0.00001 -0.00001 0.75794 Y2 2.85190 0.00000 0.00000 -0.00001 -0.00001 2.85189 Z2 0.22426 0.00000 0.00000 -0.00001 -0.00001 0.22424 X3 -0.86237 0.00000 0.00000 0.00000 0.00000 -0.86238 Y3 3.59681 0.00000 0.00000 -0.00002 -0.00002 3.59679 Z3 -0.80258 0.00000 0.00000 -0.00004 -0.00004 -0.80262 X4 0.65218 0.00000 0.00000 -0.00005 -0.00005 0.65214 Y4 3.36703 0.00000 0.00000 0.00000 0.00000 3.36704 Z4 2.21822 0.00000 0.00000 -0.00002 -0.00002 2.21820 X5 2.50141 0.00000 0.00000 -0.00001 -0.00001 2.50140 Y5 3.58567 0.00000 0.00000 0.00000 0.00000 3.58567 Z5 -0.59129 0.00000 0.00000 0.00001 0.00000 -0.59129 X6 0.87906 0.00000 0.00000 0.00001 0.00001 0.87907 Y6 -0.71977 0.00000 0.00000 -0.00001 -0.00001 -0.71978 Z6 -2.75630 0.00000 0.00000 0.00000 0.00000 -2.75630 X7 0.99067 0.00000 0.00000 0.00003 0.00002 0.99069 Y7 -2.77333 0.00000 0.00000 -0.00001 -0.00001 -2.77334 Z7 -2.88833 0.00000 0.00000 0.00000 0.00000 -2.88833 X8 -0.82603 0.00000 0.00000 0.00001 0.00000 -0.82603 Y8 -0.04480 0.00000 0.00000 -0.00003 -0.00002 -0.04483 Z8 -3.68902 0.00000 0.00000 -0.00001 -0.00001 -3.68903 X9 2.55586 0.00000 0.00000 0.00001 0.00000 2.55587 Y9 0.13334 0.00000 0.00000 0.00000 0.00000 0.13334 Z9 -3.59519 0.00000 0.00000 0.00000 0.00000 -3.59519 X10 2.96861 0.00000 0.00000 0.00000 0.00000 2.96862 Y10 -1.07789 0.00000 0.00000 0.00000 0.00000 -1.07789 Z10 1.40254 0.00000 0.00000 0.00000 0.00000 1.40255 X11 2.87611 0.00000 0.00000 -0.00003 -0.00003 2.87609 Y11 -0.49411 0.00000 0.00000 -0.00002 -0.00003 -0.49414 Z11 3.37727 0.00000 0.00000 0.00001 0.00001 3.37728 X12 2.90305 0.00000 0.00000 0.00003 0.00003 2.90308 Y12 -3.13356 0.00000 0.00000 0.00001 0.00000 -3.13356 Z12 1.26818 0.00000 0.00000 -0.00002 -0.00002 1.26816 X13 4.71060 0.00000 0.00000 0.00001 0.00001 4.71060 Y13 -0.38166 0.00000 0.00000 0.00004 0.00004 -0.38162 Z13 0.55111 0.00000 0.00000 0.00004 0.00004 0.55115 X14 -1.71033 0.00000 0.00000 0.00000 0.00000 -1.71033 Y14 -1.06999 0.00000 0.00000 -0.00001 -0.00001 -1.07000 Z14 1.15453 0.00000 0.00000 -0.00001 0.00000 1.15452 X15 -1.56648 0.00000 0.00000 -0.00002 -0.00003 -1.56651 Y15 -3.11364 0.00000 0.00000 -0.00001 0.00000 -3.11364 Z15 0.89399 0.00000 0.00000 -0.00006 -0.00006 0.89393 X16 -1.65071 0.00000 0.00000 0.00002 0.00002 -1.65069 Y16 -0.59651 0.00000 0.00000 -0.00005 -0.00005 -0.59656 Z16 3.16636 0.00000 0.00000 0.00000 0.00000 3.16636 X17 -3.78824 0.00000 0.00000 -0.00001 -0.00001 -3.78825 Y17 -0.16395 0.00000 0.00000 0.00004 0.00005 -0.16391 Z17 -0.11021 0.00000 0.00000 0.00004 0.00004 -0.11017 X18 -4.64263 0.00000 0.00000 0.00003 0.00004 -4.64259 Y18 1.13297 0.00000 0.00000 0.00006 0.00007 1.13303 Z18 0.85188 0.00000 0.00000 0.00005 0.00006 0.85194 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000067 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.252819D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|MW T12|09-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine scf=conver=9||N(CH3)3 (CH2OH)+ Frequency 631G B3LYP||1, 1|N,0.400089,0.009673,-0.002196|C,0.401093,1.509161,0.118671|H,-0.4563 49,1.903352,-0.424708|H,0.345121,1.781757,1.173833|H,1.32369,1.897453, -0.312899|C,0.465181,-0.380888,-1.458569|H,0.524241,-1.467582,-1.52843 7|H,-0.437116,-0.023709,-1.952146|H,1.352504,0.070559,-1.902493|C,1.57 0923,-0.570396,0.742194|H,1.521974,-0.261473,1.787175|H,1.536228,-1.65 8211,0.671094|H,2.492741,-0.201966,0.291634|C,-0.905066,-0.566216,0.61 0949|H,-0.828946,-1.647665,0.473078|H,-0.87352,-0.315657,1.675564|O,-2 .004651,-0.08676,-0.058323|H,-2.456773,0.59954,0.450794||Version=EM64W -G09RevD.01|State=1-A|HF=-289.3947072|RMSD=9.600e-010|RMSF=6.763e-007| ZeroPoint=0.1688351|Thermal=0.1765247|Dipole=0.5790911,0.3100704,0.523 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 7 minutes 33.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 14:01:28 2015.