Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3312. 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 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3 (CH2OH)_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ N(CH3)3(CH2OH) frequency ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.46508 -0.3769 1.45959 H 0.52307 -1.46346 1.53245 H 1.35296 0.07486 1.9021 H -0.43674 -0.01747 1.95239 C 1.5708 -0.57264 -0.74059 H 1.53643 -1.66022 -0.66583 H 1.52151 -0.26724 -1.7866 H 2.49268 -0.20249 -0.29155 C 0.40141 1.50887 -0.1228 H 0.34636 1.77852 -1.17877 H -0.4565 1.90459 0.41872 H 1.32367 1.8982 0.30852 C -0.90515 -0.56777 -0.60948 H -0.87368 -0.31994 -1.67473 H -0.82906 -1.64884 -0.46876 O -2.00468 -0.08648 0.05863 N 0.40011 0.00967 0.00218 H -2.4569 0.59821 -0.45256 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 0.465079 -0.376903 1.459593 2 1 0 0.523065 -1.463459 1.532451 3 1 0 1.352962 0.074855 1.902101 4 1 0 -0.436739 -0.017470 1.952389 5 6 0 1.570801 -0.572635 -0.740594 6 1 0 1.536434 -1.660218 -0.665828 7 1 0 1.521505 -0.267236 -1.786596 8 1 0 2.492676 -0.202485 -0.291552 9 6 0 0.401409 1.508874 -0.122804 10 1 0 0.346359 1.778516 -1.178771 11 1 0 -0.456496 1.904590 0.418724 12 1 0 1.323672 1.898202 0.308519 13 6 0 -0.905154 -0.567768 -0.609476 14 1 0 -0.873679 -0.319941 -1.674725 15 1 0 -0.829056 -1.648844 -0.468758 16 8 0 -2.004676 -0.086477 0.058632 17 7 0 0.400113 0.009669 0.002176 18 1 0 -2.456899 0.598211 -0.452561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 H 1.090062 1.786555 0.000000 4 H 1.088722 1.785625 1.792786 0.000000 5 C 2.470173 2.656699 2.729567 3.404494 0.000000 6 H 2.704092 2.428592 3.104577 3.667028 1.090691 7 H 3.415524 3.666593 3.708358 4.228133 1.090788 8 H 2.684787 2.965874 2.487565 3.694722 1.090185 9 C 2.462557 3.404326 2.657462 2.708993 2.466135 10 H 3.408943 4.229935 3.661623 3.693639 2.686851 11 H 2.671688 3.680174 2.970265 2.459031 3.404496 12 H 2.690401 3.666026 2.421767 3.077524 2.695690 13 C 2.488979 2.725789 3.438033 2.661840 2.479429 14 H 3.408734 3.680286 4.231723 3.665837 2.629056 15 H 2.647859 2.422279 3.654219 2.945717 2.644132 16 O 2.854247 3.233836 3.833815 2.459574 3.695828 17 N 1.509213 2.127667 2.126473 2.122354 1.503760 18 H 3.625622 4.131700 4.509254 3.200608 4.204309 6 7 8 9 10 6 H 0.000000 7 H 1.787944 0.000000 8 H 1.783106 1.783963 0.000000 9 C 3.409736 2.679064 2.707512 0.000000 10 H 3.674817 2.436292 3.052573 1.091239 0.000000 11 H 4.225622 3.673248 3.693491 1.088965 1.792334 12 H 3.695534 3.019564 2.477810 1.090039 1.783675 13 C 2.675439 2.713781 3.432165 2.501279 2.719454 14 H 2.936471 2.398374 3.641333 2.716408 2.477496 15 H 2.373712 3.028312 3.627294 3.406598 3.692224 16 O 3.942203 3.983904 4.512456 2.892630 3.246033 17 N 2.127434 2.129296 2.123701 1.504406 2.127521 18 H 4.592678 4.284431 5.016506 3.017942 3.127100 11 12 13 14 15 11 H 0.000000 12 H 1.783587 0.000000 13 C 2.714967 3.448389 0.000000 14 H 3.083036 3.698887 1.094150 0.000000 15 H 3.681483 4.221366 1.092848 1.795085 0.000000 16 O 2.547720 3.883207 1.373666 2.082831 2.025145 17 N 2.120853 2.124468 1.552828 2.131475 2.117381 18 H 2.543104 4.069636 1.947317 2.200744 2.774778 16 17 18 16 O 0.000000 17 N 2.407372 0.000000 18 H 0.966758 2.952234 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 0.465079 -0.376903 1.459593 2 1 0 0.523065 -1.463459 1.532451 3 1 0 1.352962 0.074855 1.902101 4 1 0 -0.436739 -0.017470 1.952389 5 6 0 1.570801 -0.572635 -0.740594 6 1 0 1.536434 -1.660218 -0.665828 7 1 0 1.521505 -0.267236 -1.786596 8 1 0 2.492676 -0.202485 -0.291552 9 6 0 0.401409 1.508874 -0.122804 10 1 0 0.346359 1.778516 -1.178771 11 1 0 -0.456496 1.904590 0.418724 12 1 0 1.323672 1.898202 0.308519 13 6 0 -0.905154 -0.567768 -0.609476 14 1 0 -0.873679 -0.319941 -1.674725 15 1 0 -0.829056 -1.648844 -0.468758 16 8 0 -2.004676 -0.086477 0.058632 17 7 0 0.400113 0.009669 0.002176 18 1 0 -2.456899 0.598211 -0.452561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527158 2.6802819 2.6736509 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 284.9026868758 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707232 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -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 1.35D+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= 6.97D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.19D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -1.24404 -1.17540 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90388 -0.80328 -0.73458 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60343 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57477 -0.57242 -0.52932 -0.48762 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06802 -0.06444 -0.06157 Alpha virt. eigenvalues -- -0.05044 -0.02878 -0.02504 -0.01879 -0.01197 Alpha virt. eigenvalues -- 0.00024 0.00608 0.01062 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31335 0.33228 0.37271 0.42198 0.43040 Alpha virt. eigenvalues -- 0.46483 0.53806 0.54800 0.56264 0.58434 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64451 0.66455 0.66780 Alpha virt. eigenvalues -- 0.68396 0.69452 0.70824 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74015 0.74219 0.75662 0.77514 0.78094 Alpha virt. eigenvalues -- 0.83372 0.89920 0.99086 1.03816 1.06081 Alpha virt. eigenvalues -- 1.19239 1.26029 1.26843 1.27808 1.30626 Alpha virt. eigenvalues -- 1.31477 1.42940 1.43190 1.55181 1.60221 Alpha virt. eigenvalues -- 1.60798 1.62967 1.63727 1.64977 1.65623 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72328 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85771 1.86327 1.87873 1.89285 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93148 1.93501 Alpha virt. eigenvalues -- 2.05321 2.11109 2.11928 2.14375 2.20437 Alpha virt. eigenvalues -- 2.22417 2.23119 2.27105 2.39908 2.40656 Alpha virt. eigenvalues -- 2.41763 2.44844 2.45108 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48940 2.50535 2.53000 2.63706 2.66910 Alpha virt. eigenvalues -- 2.68467 2.70200 2.73456 2.74440 2.74781 Alpha virt. eigenvalues -- 2.76837 2.81839 2.97623 3.03967 3.04955 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22186 3.22355 3.23881 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31124 3.33349 3.79751 Alpha virt. eigenvalues -- 3.98774 4.31195 4.33468 4.34017 4.34739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938245 0.389072 0.391112 0.389131 -0.043575 -0.003419 2 H 0.389072 0.506175 -0.024011 -0.021557 -0.002719 0.003257 3 H 0.391112 -0.024011 0.505083 -0.022303 -0.003289 -0.000322 4 H 0.389131 -0.021557 -0.022303 0.474016 0.003707 0.000017 5 C -0.043575 -0.002719 -0.003289 0.003707 4.920467 0.389737 6 H -0.003419 0.003257 -0.000322 0.000017 0.389737 0.501418 7 H 0.003940 0.000042 -0.000008 -0.000182 0.389137 -0.023640 8 H -0.002439 -0.000518 0.003099 0.000006 0.391296 -0.023141 9 C -0.046608 0.003875 -0.003246 -0.003004 -0.042114 0.004072 10 H 0.003936 -0.000202 0.000048 0.000014 -0.003159 0.000004 11 H -0.002802 0.000042 -0.000537 0.003212 0.004101 -0.000187 12 H -0.003361 0.000019 0.003396 -0.000308 -0.002645 0.000010 13 C -0.039813 -0.002217 0.003543 -0.005793 -0.035594 -0.002562 14 H 0.004342 -0.000023 -0.000158 0.000335 0.000316 -0.000731 15 H -0.004806 0.003720 -0.000042 -0.000239 -0.000495 0.004625 16 O -0.004456 -0.000241 0.000073 0.010999 0.002112 0.000045 17 N 0.234243 -0.030275 -0.029292 -0.028619 0.232368 -0.029918 18 H 0.000024 0.000003 -0.000005 -0.000288 -0.000083 0.000004 7 8 9 10 11 12 1 C 0.003940 -0.002439 -0.046608 0.003936 -0.002802 -0.003361 2 H 0.000042 -0.000518 0.003875 -0.000202 0.000042 0.000019 3 H -0.000008 0.003099 -0.003246 0.000048 -0.000537 0.003396 4 H -0.000182 0.000006 -0.003004 0.000014 0.003212 -0.000308 5 C 0.389137 0.391296 -0.042114 -0.003159 0.004101 -0.002645 6 H -0.023640 -0.023141 0.004072 0.000004 -0.000187 0.000010 7 H 0.506261 -0.023207 -0.003094 0.003268 0.000036 -0.000386 8 H -0.023207 0.496951 -0.003452 -0.000344 -0.000054 0.002949 9 C -0.003094 -0.003452 4.942776 0.387540 0.386620 0.392166 10 H 0.003268 -0.000344 0.387540 0.514758 -0.023883 -0.023185 11 H 0.000036 -0.000054 0.386620 -0.023883 0.498304 -0.021881 12 H -0.000386 0.002949 0.392166 -0.023185 -0.021881 0.493667 13 C -0.003343 0.002800 -0.033150 -0.002093 -0.003734 0.003677 14 H 0.003945 -0.000068 -0.005387 0.003610 0.000186 -0.000040 15 H -0.000399 -0.000247 0.004590 -0.000034 0.000226 -0.000144 16 O 0.000026 -0.000081 -0.000106 -0.000480 0.010600 0.000203 17 N -0.029724 -0.027545 0.225068 -0.030478 -0.032513 -0.028514 18 H -0.000013 0.000003 0.001967 -0.000044 0.000199 -0.000018 13 14 15 16 17 18 1 C -0.039813 0.004342 -0.004806 -0.004456 0.234243 0.000024 2 H -0.002217 -0.000023 0.003720 -0.000241 -0.030275 0.000003 3 H 0.003543 -0.000158 -0.000042 0.000073 -0.029292 -0.000005 4 H -0.005793 0.000335 -0.000239 0.010999 -0.028619 -0.000288 5 C -0.035594 0.000316 -0.000495 0.002112 0.232368 -0.000083 6 H -0.002562 -0.000731 0.004625 0.000045 -0.029918 0.000004 7 H -0.003343 0.003945 -0.000399 0.000026 -0.029724 -0.000013 8 H 0.002800 -0.000068 -0.000247 -0.000081 -0.027545 0.000003 9 C -0.033150 -0.005387 0.004590 -0.000106 0.225068 0.001967 10 H -0.002093 0.003610 -0.000034 -0.000480 -0.030478 -0.000044 11 H -0.003734 0.000186 0.000226 0.010600 -0.032513 0.000199 12 H 0.003677 -0.000040 -0.000144 0.000203 -0.028514 -0.000018 13 C 4.733990 0.386351 0.402644 0.274740 0.165898 -0.025486 14 H 0.386351 0.556270 -0.033449 -0.025104 -0.039493 -0.011231 15 H 0.402644 -0.033449 0.530556 -0.037695 -0.048973 0.005452 16 O 0.274740 -0.025104 -0.037695 8.022603 -0.062566 0.297590 17 N 0.165898 -0.039493 -0.048973 -0.062566 6.962850 0.000489 18 H -0.025486 -0.011231 0.005452 0.297590 0.000489 0.377020 Mulliken charges: 1 1 C -0.202764 2 H 0.175557 3 H 0.176858 4 H 0.200855 5 C -0.199570 6 H 0.180731 7 H 0.177342 8 H 0.183992 9 C -0.208515 10 H 0.170724 11 H 0.182067 12 H 0.184396 13 C 0.180141 14 H 0.160330 15 H 0.174710 16 O -0.488262 17 N -0.403006 18 H 0.354415 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350506 5 C 0.342495 9 C 0.328672 13 C 0.515181 16 O -0.133848 17 N -0.403006 APT charges: 1 1 C 0.172458 2 H 0.047174 3 H 0.048826 4 H 0.076031 5 C 0.181481 6 H 0.050274 7 H 0.046040 8 H 0.053735 9 C 0.166007 10 H 0.040966 11 H 0.061150 12 H 0.055085 13 C 0.702374 14 H -0.001552 15 H 0.009808 16 O -0.576513 17 N -0.445043 18 H 0.311700 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.344489 5 C 0.331530 9 C 0.323208 13 C 0.710630 16 O -0.264813 17 N -0.445043 Electronic spatial extent (au): = 608.4939 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4715 Y= 0.7841 Z= -1.3344 Tot= 2.1355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4168 YY= -30.0494 ZZ= -30.4769 XY= -2.8204 XZ= 3.0513 YZ= -0.3222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2309 YY= -0.4017 ZZ= -0.8292 XY= -2.8204 XZ= 3.0513 YZ= -0.3222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8282 YYY= 1.2165 ZZZ= 0.5310 XYY= -1.6795 XXY= 7.7345 XXZ= -7.8604 XZZ= -0.7898 YZZ= -0.3483 YYZ= -0.6218 XYZ= 1.4795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2801 YYYY= -175.1947 ZZZZ= -175.9798 XXXY= -22.8720 XXXZ= 16.2870 YYYX= -1.3251 YYYZ= -0.9794 ZZZX= 1.9475 ZZZY= -3.3083 XXYY= -82.0780 XXZZ= -82.6930 YYZZ= -62.6163 XXYZ= 1.0180 YYXZ= 1.2672 ZZXY= -1.6007 N-N= 2.849026868758D+02 E-N=-1.231891552820D+03 KE= 2.866401374038D+02 Exact polarizability: 53.742 -1.468 50.344 0.267 -0.353 49.984 Approx polarizability: 71.846 -1.918 68.331 -0.500 -0.623 68.199 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 --- -8.8624 -4.8308 0.0004 0.0009 0.0010 3.0620 Low frequencies --- 131.0508 213.4325 255.6929 Diagonal vibrational polarizability: 22.9750525 20.7418674 9.5062989 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 -- 131.0505 213.4321 255.6928 Red. masses -- 2.1471 1.1248 2.6232 Frc consts -- 0.0217 0.0302 0.1010 IR Inten -- 5.0671 3.3670 28.7502 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.02 -0.04 0.02 0.00 0.11 0.08 0.06 2 1 0.34 -0.02 0.01 0.25 0.04 0.00 0.00 0.08 0.11 3 1 0.00 0.15 0.03 -0.20 0.27 0.09 0.20 0.00 -0.04 4 1 0.02 -0.23 0.03 -0.18 -0.22 -0.10 0.19 0.19 0.14 5 6 0.00 0.04 -0.04 0.00 -0.02 0.01 -0.09 -0.04 -0.04 6 1 -0.04 0.03 -0.20 -0.23 -0.03 -0.28 -0.06 -0.03 0.12 7 1 0.03 0.20 0.01 0.22 0.27 0.09 -0.28 -0.19 -0.08 8 1 0.00 -0.06 0.04 0.00 -0.33 0.26 -0.02 0.05 -0.26 9 6 -0.10 -0.04 0.04 0.04 0.01 -0.02 0.11 0.04 0.08 10 1 -0.33 -0.03 0.05 -0.22 0.00 -0.01 -0.17 0.08 0.11 11 1 -0.01 -0.08 0.21 0.20 0.07 0.19 0.31 0.12 0.35 12 1 -0.03 0.00 -0.16 0.17 -0.03 -0.27 0.27 -0.06 -0.17 13 6 0.00 -0.10 0.09 0.00 0.02 -0.02 -0.01 0.02 0.00 14 1 0.10 -0.38 0.03 -0.02 0.08 -0.01 0.10 0.03 0.01 15 1 -0.09 -0.07 0.38 0.02 0.02 -0.07 0.04 0.02 0.01 16 8 -0.01 0.16 -0.12 0.00 -0.05 0.03 -0.14 -0.14 -0.15 17 7 0.00 -0.04 0.03 0.00 0.01 -0.01 0.01 0.04 0.06 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 -- 267.9402 287.2266 342.0194 Red. masses -- 1.0732 1.1475 1.5425 Frc consts -- 0.0454 0.0558 0.1063 IR Inten -- 1.4164 0.0194 51.0873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.09 -0.04 -0.01 2 1 0.28 -0.01 -0.03 0.41 0.04 0.01 0.09 -0.04 -0.04 3 1 -0.22 0.22 0.10 -0.15 0.33 0.08 0.13 -0.07 -0.07 4 1 -0.20 -0.30 -0.10 -0.12 -0.28 -0.06 0.13 -0.05 0.08 5 6 0.02 0.00 0.01 -0.04 -0.02 -0.04 0.08 0.02 0.08 6 1 0.27 0.02 0.36 -0.08 -0.02 -0.05 0.08 0.02 0.03 7 1 -0.19 -0.33 -0.08 -0.07 -0.01 -0.03 0.20 0.07 0.09 8 1 0.00 0.35 -0.23 -0.01 -0.07 -0.07 0.02 0.02 0.21 9 6 0.00 -0.02 -0.01 0.05 0.01 0.02 -0.05 -0.03 -0.07 10 1 -0.17 -0.02 0.00 0.48 0.03 0.01 0.08 -0.11 -0.10 11 1 0.10 0.00 0.13 -0.17 -0.01 -0.32 -0.14 -0.04 -0.21 12 1 0.07 -0.02 -0.17 -0.13 0.01 0.41 -0.14 0.07 0.03 13 6 -0.01 0.02 -0.02 -0.01 0.00 0.02 -0.07 0.04 -0.01 14 1 -0.02 0.07 -0.01 0.00 -0.01 0.01 -0.04 0.11 0.00 15 1 -0.03 0.01 -0.06 0.01 0.01 0.04 -0.14 0.04 -0.06 16 8 0.01 0.02 0.02 -0.04 -0.02 -0.02 -0.08 -0.01 -0.01 17 7 0.00 -0.02 -0.01 0.01 0.01 0.01 0.01 -0.02 0.00 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 -- 355.2505 392.8172 433.6083 Red. masses -- 2.1968 1.6678 2.5017 Frc consts -- 0.1633 0.1516 0.2771 IR Inten -- 4.2775 27.6214 3.6221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 -0.02 -0.10 0.09 0.04 0.02 0.15 -0.12 2 1 -0.24 -0.05 -0.06 -0.18 0.09 0.17 0.05 0.16 0.10 3 1 -0.13 -0.15 0.10 -0.12 0.09 0.08 0.02 0.25 -0.22 4 1 -0.15 0.01 -0.10 -0.13 0.20 -0.11 0.04 0.23 -0.14 5 6 0.05 0.15 -0.05 -0.03 -0.03 -0.11 0.13 -0.03 0.03 6 1 0.20 0.14 -0.15 -0.07 -0.03 -0.18 0.19 -0.03 0.10 7 1 -0.01 0.24 -0.03 -0.12 0.04 -0.08 0.29 -0.09 0.01 8 1 0.01 0.24 -0.04 0.04 -0.10 -0.18 0.03 0.06 0.18 9 6 0.17 0.00 -0.05 -0.07 -0.04 0.06 0.03 -0.04 0.17 10 1 0.27 -0.03 -0.06 -0.01 0.03 0.07 0.02 0.28 0.25 11 1 0.21 0.17 -0.10 -0.13 -0.14 0.03 0.06 -0.16 0.30 12 1 0.21 -0.13 -0.02 -0.14 0.02 0.16 0.04 -0.19 0.27 13 6 -0.05 -0.11 0.11 0.06 -0.03 -0.01 -0.12 -0.07 -0.04 14 1 -0.07 -0.35 0.05 0.06 -0.04 -0.01 -0.20 -0.15 -0.06 15 1 -0.03 -0.07 0.36 -0.01 -0.03 0.01 -0.13 -0.06 0.05 16 8 -0.06 -0.02 0.01 0.09 -0.01 0.00 -0.05 0.02 0.03 17 7 0.00 0.00 -0.01 0.03 -0.03 0.00 -0.01 -0.05 -0.13 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 -- 448.7509 551.7966 736.4202 Red. masses -- 2.1535 3.0587 4.1979 Frc consts -- 0.2555 0.5487 1.3413 IR Inten -- 6.2970 2.2717 21.9252 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.14 0.05 0.01 -0.04 0.02 -0.07 0.26 2 1 0.05 0.08 0.34 0.20 0.02 -0.03 0.03 -0.07 0.23 3 1 0.03 0.18 0.01 0.14 0.10 -0.29 0.03 -0.07 0.24 4 1 0.03 0.16 0.09 0.16 -0.05 0.19 0.02 -0.06 0.26 5 6 0.02 0.11 -0.06 -0.20 0.10 0.13 0.09 -0.05 -0.06 6 1 0.22 0.09 -0.26 -0.12 0.10 0.13 0.02 -0.05 -0.07 7 1 -0.09 0.30 0.00 -0.10 0.08 0.12 0.03 -0.06 -0.06 8 1 -0.02 0.20 -0.06 -0.26 0.15 0.20 0.17 -0.12 -0.15 9 6 0.04 -0.17 -0.02 0.06 -0.01 0.01 0.01 0.26 -0.02 10 1 0.05 -0.25 -0.04 0.22 0.03 0.01 0.01 0.24 -0.03 11 1 0.06 -0.07 -0.06 0.15 0.22 -0.02 0.01 0.26 -0.02 12 1 0.06 -0.18 -0.07 0.15 -0.30 0.07 0.02 0.25 -0.03 13 6 -0.04 0.05 -0.08 0.02 -0.11 -0.10 -0.22 -0.19 -0.21 14 1 0.02 0.31 -0.01 0.00 -0.15 -0.12 -0.26 -0.17 -0.21 15 1 -0.11 0.00 -0.34 -0.01 -0.11 -0.08 -0.22 -0.18 -0.15 16 8 -0.02 0.03 0.00 0.18 0.01 0.00 0.07 0.03 0.02 17 7 -0.02 -0.12 0.06 -0.20 -0.02 -0.02 0.03 0.01 0.01 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 -- 838.4865 931.3934 982.4000 Red. masses -- 3.2726 2.4740 2.3494 Frc consts -- 1.3556 1.2645 1.3359 IR Inten -- 96.0249 22.4213 11.8562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.12 -0.01 0.02 -0.19 -0.05 0.07 -0.06 2 1 0.10 -0.04 0.21 -0.01 0.04 0.04 0.10 0.06 -0.36 3 1 0.06 0.10 -0.23 -0.04 0.08 -0.17 0.07 -0.06 -0.16 4 1 0.07 -0.03 0.29 0.01 0.08 -0.20 0.08 -0.16 0.34 5 6 0.12 -0.10 -0.12 0.02 -0.04 0.03 0.17 -0.05 -0.07 6 1 0.32 -0.10 -0.09 0.20 -0.07 -0.21 -0.10 -0.04 -0.03 7 1 0.32 -0.06 -0.12 -0.24 0.18 0.11 -0.06 -0.07 -0.06 8 1 -0.13 0.14 0.18 0.04 0.04 -0.09 0.30 -0.18 -0.22 9 6 -0.04 0.13 -0.03 -0.01 0.18 0.02 -0.05 -0.10 0.06 10 1 0.10 0.26 0.00 0.03 -0.09 -0.05 0.12 -0.36 -0.01 11 1 0.06 0.29 0.02 -0.01 0.28 -0.07 0.07 0.38 -0.10 12 1 0.07 -0.25 0.07 0.03 0.17 -0.06 0.07 -0.20 -0.09 13 6 0.17 0.09 0.11 -0.01 -0.09 0.05 -0.05 -0.01 -0.03 14 1 0.10 0.04 0.09 0.16 0.38 0.17 0.01 -0.05 -0.04 15 1 0.06 0.06 -0.01 -0.17 -0.16 -0.40 0.03 0.01 0.07 16 8 -0.04 -0.01 0.00 -0.01 0.02 0.00 0.04 0.00 -0.01 17 7 -0.23 -0.08 -0.09 0.00 -0.15 0.15 -0.11 0.13 0.14 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 -- 1032.7249 1075.1235 1122.2287 Red. masses -- 1.2959 1.1952 1.4491 Frc consts -- 0.8143 0.8140 1.0752 IR Inten -- 20.0732 0.3324 37.9015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.04 -0.06 -0.02 0.07 0.06 -0.01 2 1 0.08 -0.01 0.20 -0.08 -0.04 0.39 -0.17 0.03 -0.26 3 1 0.01 0.13 -0.27 -0.09 0.15 0.03 -0.04 -0.16 0.45 4 1 0.06 0.07 0.06 -0.03 0.20 -0.34 -0.10 -0.09 -0.21 5 6 0.00 -0.04 0.02 0.00 0.06 -0.05 -0.04 -0.07 -0.06 6 1 0.18 -0.06 -0.15 -0.23 0.08 0.26 0.35 -0.08 -0.02 7 1 -0.14 0.14 0.08 0.26 -0.23 -0.14 0.29 0.07 -0.04 8 1 -0.03 0.10 -0.04 -0.01 -0.12 0.12 -0.34 0.25 0.28 9 6 0.03 0.04 0.03 -0.04 0.01 0.07 -0.01 0.00 0.01 10 1 -0.09 -0.18 -0.02 0.09 -0.37 -0.04 0.01 -0.05 0.00 11 1 -0.08 -0.05 -0.08 0.01 0.37 -0.14 0.00 0.07 -0.02 12 1 -0.03 0.29 -0.07 0.07 -0.02 -0.15 0.00 0.01 0.00 13 6 0.00 0.09 -0.06 0.00 0.01 0.00 -0.07 0.03 0.03 14 1 0.00 -0.40 -0.18 0.00 -0.03 -0.01 0.11 0.02 0.03 15 1 0.02 0.16 0.43 0.00 0.01 0.04 -0.10 0.03 0.09 16 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.07 -0.02 -0.05 17 7 0.00 -0.05 0.03 0.00 -0.01 0.00 -0.02 0.01 0.04 18 1 -0.28 0.01 0.29 -0.03 0.00 0.03 -0.16 -0.02 0.18 19 20 21 A A A Frequencies -- 1132.5371 1183.8604 1219.1880 Red. masses -- 1.2686 3.3446 1.2608 Frc consts -- 0.9587 2.7618 1.1042 IR Inten -- 6.7784 90.6058 8.2116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.05 0.07 0.02 -0.04 0.02 -0.01 2 1 0.10 0.00 0.02 -0.10 0.04 -0.32 0.07 0.02 -0.09 3 1 0.03 0.05 -0.21 0.03 -0.16 0.27 0.04 -0.04 -0.12 4 1 0.06 -0.01 0.22 -0.09 -0.12 -0.11 0.02 -0.07 0.17 5 6 -0.02 -0.01 -0.06 -0.04 -0.04 -0.02 0.00 0.07 -0.06 6 1 0.10 -0.01 0.08 0.16 -0.05 -0.03 -0.22 0.10 0.25 7 1 0.25 -0.04 -0.08 0.07 0.07 0.01 0.21 -0.22 -0.15 8 1 -0.18 0.09 0.18 -0.16 0.12 0.09 0.01 -0.15 0.11 9 6 0.09 -0.02 0.05 0.01 0.00 0.06 0.05 0.02 -0.03 10 1 -0.18 -0.30 0.00 -0.02 -0.32 -0.01 -0.10 0.13 0.00 11 1 -0.12 -0.24 -0.12 -0.07 0.07 -0.12 -0.03 -0.25 0.04 12 1 -0.06 0.51 -0.09 0.05 0.12 -0.12 -0.04 0.11 0.08 13 6 -0.03 -0.03 0.03 0.22 -0.11 -0.22 0.02 -0.04 0.00 14 1 -0.18 0.14 0.07 0.27 -0.34 -0.28 0.47 0.02 0.03 15 1 0.17 -0.04 -0.15 0.14 -0.09 -0.10 -0.34 -0.07 -0.01 16 8 0.01 0.00 0.00 -0.19 0.08 0.15 -0.01 0.01 -0.01 17 7 -0.02 0.05 0.00 -0.01 0.01 0.01 -0.01 -0.05 0.05 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 -- 1275.8864 1289.2542 1329.5471 Red. masses -- 2.0435 1.8704 1.7314 Frc consts -- 1.9600 1.8317 1.8033 IR Inten -- 5.9934 1.5366 19.3974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.06 0.09 0.04 0.02 -0.01 -0.05 0.04 2 1 0.16 0.07 -0.43 -0.24 0.01 -0.17 0.02 -0.04 0.09 3 1 0.18 -0.24 -0.09 -0.02 -0.08 0.35 -0.02 0.12 -0.11 4 1 -0.04 -0.22 0.33 -0.12 -0.11 -0.24 0.02 0.12 -0.05 5 6 -0.05 0.04 0.03 0.08 0.04 0.05 0.00 -0.06 0.05 6 1 -0.03 0.03 0.01 -0.28 0.04 -0.09 0.09 -0.07 -0.22 7 1 0.02 -0.06 -0.01 -0.28 -0.11 0.02 -0.10 0.16 0.12 8 1 -0.01 -0.03 0.01 0.26 -0.15 -0.18 0.01 0.17 -0.16 9 6 -0.06 0.05 0.09 0.09 0.02 0.04 0.00 -0.04 0.06 10 1 0.16 -0.36 -0.03 -0.22 -0.20 0.00 0.01 -0.15 0.02 11 1 -0.05 0.35 -0.12 -0.14 -0.20 -0.15 -0.05 0.10 -0.14 12 1 0.13 -0.05 -0.22 -0.02 0.34 -0.03 0.04 0.10 -0.14 13 6 0.00 0.04 0.04 0.01 0.03 0.04 0.01 -0.09 0.06 14 1 -0.15 0.00 0.03 -0.13 -0.05 0.01 0.47 0.24 0.15 15 1 -0.21 0.02 0.02 -0.13 0.00 -0.05 -0.25 -0.14 -0.16 16 8 0.01 -0.02 -0.02 0.02 -0.01 -0.02 0.00 0.02 -0.03 17 7 0.12 -0.13 -0.12 -0.16 -0.07 -0.07 0.00 0.13 -0.13 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 -- 1397.1403 1432.9581 1444.7442 Red. masses -- 1.1764 1.1982 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2408 3.0405 6.6425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.06 2 1 0.00 0.01 0.00 0.02 0.02 0.06 0.01 -0.03 -0.33 3 1 0.03 -0.05 -0.01 0.00 -0.09 0.09 0.14 0.08 -0.33 4 1 -0.03 -0.05 -0.01 0.01 -0.07 0.07 -0.17 0.10 -0.34 5 6 0.00 0.01 0.00 -0.02 0.03 0.03 0.01 0.00 -0.01 6 1 0.05 0.01 0.02 0.12 0.01 -0.16 -0.05 0.01 0.04 7 1 -0.02 -0.05 -0.02 0.12 -0.17 -0.04 -0.04 0.00 0.00 8 1 0.02 -0.10 0.04 0.13 -0.13 -0.14 -0.02 0.01 0.05 9 6 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.08 0.00 10 1 -0.01 -0.04 -0.02 0.03 0.06 0.02 -0.02 0.39 0.11 11 1 -0.01 -0.04 0.02 0.02 0.08 -0.02 0.17 0.41 -0.08 12 1 0.02 -0.07 0.03 -0.02 0.10 -0.06 -0.18 0.41 -0.03 13 6 0.03 -0.06 0.04 -0.09 0.00 -0.02 0.00 0.00 0.00 14 1 -0.38 0.08 0.07 0.58 0.17 0.04 -0.04 -0.01 0.00 15 1 0.62 -0.06 -0.18 0.59 0.09 0.23 0.06 0.00 0.00 16 8 -0.01 0.05 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 17 7 0.00 -0.03 0.01 -0.02 -0.05 -0.04 0.00 -0.03 0.02 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 -- 1451.9350 1486.1048 1495.8733 Red. masses -- 1.1446 1.0445 1.0606 Frc consts -- 1.4216 1.3591 1.3982 IR Inten -- 9.2140 0.1064 5.2936 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 0.03 -0.03 0.00 0.02 0.01 -0.02 2 1 -0.02 -0.03 -0.28 -0.34 -0.05 -0.20 -0.21 0.01 0.15 3 1 0.08 0.14 -0.28 -0.22 0.41 0.03 -0.02 0.04 0.01 4 1 -0.12 0.12 -0.29 0.15 0.02 0.21 0.00 -0.23 0.14 5 6 -0.06 0.03 0.03 0.00 0.02 -0.02 -0.05 -0.01 -0.01 6 1 0.37 -0.01 -0.20 0.24 0.01 0.04 0.22 0.02 0.45 7 1 0.37 -0.19 -0.06 -0.22 -0.08 -0.03 0.23 0.44 0.11 8 1 0.21 -0.23 -0.29 0.00 -0.27 0.21 0.20 -0.23 -0.31 9 6 0.00 0.04 -0.01 -0.02 -0.01 0.02 0.02 -0.02 0.01 10 1 -0.02 -0.18 -0.06 0.31 0.18 0.05 -0.21 0.13 0.05 11 1 -0.07 -0.21 0.06 -0.10 -0.14 -0.02 -0.03 0.17 -0.20 12 1 0.06 -0.20 0.07 0.13 0.08 -0.37 -0.02 0.01 0.05 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 14 1 -0.06 -0.04 -0.01 0.00 -0.02 0.00 -0.01 -0.10 -0.01 15 1 -0.10 0.00 -0.02 -0.01 0.00 -0.02 -0.03 -0.01 -0.10 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -- 1501.2715 1503.6222 1513.5374 Red. masses -- 1.1030 1.0844 1.0897 Frc consts -- 1.4646 1.4445 1.4707 IR Inten -- 3.4389 1.2130 25.6166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.02 0.02 -0.03 -0.01 0.03 -0.01 2 1 0.27 0.01 -0.01 -0.27 0.02 0.23 0.19 0.04 0.30 3 1 -0.19 -0.05 0.37 -0.02 0.04 0.01 0.19 -0.36 -0.01 4 1 0.24 0.31 0.20 -0.01 -0.32 0.18 -0.14 -0.13 -0.16 5 6 -0.03 0.03 0.03 -0.02 0.01 0.03 -0.01 0.01 0.00 6 1 0.23 -0.01 -0.26 -0.04 -0.01 -0.27 0.17 0.00 0.01 7 1 0.07 -0.28 -0.07 0.28 -0.19 -0.05 0.00 -0.02 -0.01 8 1 0.05 -0.15 -0.01 0.04 0.13 -0.21 0.05 -0.14 0.00 9 6 0.02 -0.04 0.00 -0.02 -0.03 -0.02 -0.01 -0.02 0.02 10 1 -0.28 0.17 0.07 0.30 -0.02 -0.03 0.20 0.26 0.07 11 1 0.02 0.27 -0.21 0.26 0.09 0.34 -0.14 -0.13 -0.12 12 1 -0.08 0.06 0.11 -0.18 0.34 0.01 0.14 0.06 -0.36 13 6 0.04 0.00 0.00 0.03 0.00 0.01 0.04 -0.03 -0.03 14 1 -0.17 -0.03 -0.01 -0.14 -0.04 0.00 -0.20 0.32 0.05 15 1 -0.15 -0.02 -0.04 -0.13 -0.03 -0.06 -0.18 0.01 0.32 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 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 -- 1521.4158 1530.2326 1540.4697 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4386 1.4849 1.5003 IR Inten -- 32.9680 17.1918 51.1044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 2 1 -0.01 0.02 0.18 -0.36 -0.02 -0.04 0.17 -0.02 -0.22 3 1 0.12 -0.13 -0.09 -0.04 0.25 -0.14 -0.13 0.05 0.19 4 1 -0.11 -0.17 -0.07 -0.02 -0.21 0.10 0.14 0.32 0.03 5 6 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.39 0.00 0.04 -0.06 -0.01 -0.11 0.03 0.01 0.29 7 1 -0.40 -0.08 -0.02 -0.03 -0.11 -0.03 0.03 0.27 0.07 8 1 0.00 -0.40 0.34 -0.07 0.08 0.07 0.08 -0.09 -0.11 9 6 0.00 0.00 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 10 1 -0.06 -0.23 -0.07 -0.34 -0.04 0.00 0.20 -0.22 -0.08 11 1 0.19 0.12 0.20 -0.03 0.14 -0.17 0.20 -0.02 0.33 12 1 -0.17 0.06 0.28 -0.02 -0.17 0.23 -0.14 0.19 0.11 13 6 0.00 0.00 0.01 0.03 -0.04 -0.05 0.03 -0.03 -0.03 14 1 0.09 -0.04 -0.01 -0.12 0.45 0.07 -0.09 0.33 0.06 15 1 -0.09 -0.01 -0.05 -0.06 0.03 0.46 -0.03 0.02 0.34 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.03 -0.03 0.02 0.00 0.00 -0.03 -0.02 -0.02 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 -- 3074.3848 3085.3165 3088.6124 Red. masses -- 1.0557 1.0316 1.0312 Frc consts -- 5.8793 5.7858 5.7959 IR Inten -- 8.9714 1.8292 2.2413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 2 1 0.00 -0.04 0.00 0.00 -0.09 0.00 0.02 -0.35 0.02 3 1 0.02 0.01 0.01 0.06 0.03 0.03 0.27 0.14 0.13 4 1 -0.02 0.01 0.01 -0.05 0.02 0.03 -0.23 0.10 0.12 5 6 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 6 1 -0.01 -0.12 0.01 0.02 0.51 -0.04 0.01 0.17 -0.01 7 1 -0.01 0.04 -0.12 0.03 -0.15 0.50 0.01 -0.04 0.15 8 1 0.09 0.04 0.05 -0.41 -0.17 -0.21 -0.13 -0.05 -0.06 9 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 10 1 0.00 0.01 -0.05 -0.02 0.07 -0.28 0.03 -0.12 0.49 11 1 -0.03 0.01 0.02 -0.16 0.07 0.10 0.32 -0.14 -0.20 12 1 0.03 0.01 0.02 0.20 0.08 0.10 -0.37 -0.15 -0.17 13 6 0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.02 -0.19 0.75 0.00 -0.03 0.12 0.00 -0.01 0.05 15 1 -0.04 0.58 -0.09 -0.01 0.08 -0.01 0.00 0.06 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 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 -- 3094.6842 3146.7696 3181.9524 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5062 6.6123 IR Inten -- 1.2552 4.2625 0.0153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 2 1 -0.03 0.51 -0.03 0.00 -0.02 0.00 -0.01 0.17 -0.01 3 1 -0.39 -0.21 -0.19 -0.03 -0.01 -0.02 0.13 0.07 0.06 4 1 0.34 -0.14 -0.18 0.01 0.00 -0.01 -0.02 0.00 0.01 5 6 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.03 -0.05 6 1 0.01 0.18 -0.01 0.00 -0.05 0.00 -0.02 -0.34 0.02 7 1 0.01 -0.06 0.19 0.00 -0.02 0.05 0.03 -0.14 0.48 8 1 -0.15 -0.06 -0.07 0.00 0.00 0.00 0.15 0.07 0.07 9 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 0.01 0.06 10 1 0.02 -0.07 0.30 0.00 0.00 0.02 -0.02 0.12 -0.49 11 1 0.18 -0.08 -0.12 -0.01 0.00 0.00 0.11 -0.04 -0.05 12 1 -0.21 -0.09 -0.10 0.03 0.01 0.01 -0.44 -0.18 -0.20 13 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 14 1 0.00 -0.03 0.12 0.01 0.14 -0.58 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 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 -- 3184.4620 3186.1944 3189.5888 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6235 6.6313 6.6427 IR Inten -- 1.1241 0.5129 0.8753 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 2 1 0.01 -0.09 0.00 0.03 -0.41 0.02 -0.03 0.56 -0.03 3 1 -0.09 -0.04 -0.04 -0.32 -0.16 -0.15 0.43 0.21 0.21 4 1 0.02 -0.01 -0.01 0.04 -0.01 -0.01 -0.08 0.02 0.04 5 6 -0.02 -0.07 0.03 -0.05 -0.02 -0.06 -0.03 -0.04 -0.02 6 1 0.03 0.64 -0.05 0.00 0.13 -0.02 0.01 0.32 -0.03 7 1 -0.03 0.11 -0.40 0.02 -0.13 0.42 0.00 -0.03 0.10 8 1 0.19 0.07 0.11 0.53 0.22 0.26 0.38 0.15 0.19 9 6 0.02 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.03 10 1 -0.02 0.10 -0.40 0.01 -0.04 0.15 0.01 -0.05 0.19 11 1 0.08 -0.03 -0.04 -0.03 0.01 0.02 -0.08 0.03 0.04 12 1 -0.33 -0.13 -0.15 0.13 0.05 0.06 0.15 0.06 0.07 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 -0.01 15 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 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 -- 3199.0538 3206.2422 3824.7399 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6820 6.7127 9.2033 IR Inten -- 0.1528 0.3595 105.1418 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.09 0.03 0.02 0.00 0.00 0.00 2 1 0.00 0.10 -0.01 0.00 -0.26 0.01 0.00 0.00 0.00 3 1 -0.06 -0.04 -0.03 0.33 0.18 0.16 0.00 0.00 0.00 4 1 -0.18 0.07 0.09 0.69 -0.28 -0.37 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 9 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 10 1 -0.02 0.06 -0.23 0.00 0.01 -0.05 0.00 0.00 0.00 11 1 0.64 -0.29 -0.41 0.16 -0.07 -0.10 0.00 0.00 0.00 12 1 0.38 0.16 0.19 0.10 0.04 0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.03 17 7 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 0.47 -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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 7 and mass 14.00307 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 -- 396.40981 673.34008 675.01004 X 0.99973 -0.01433 0.01856 Y 0.02109 0.89532 -0.44493 Z -0.01025 0.44520 0.89537 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12831 Rotational constants (GHZ): 4.55272 2.68028 2.67365 Zero-point vibrational energy 443275.9 (Joules/Mol) 105.94548 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.55 307.08 367.88 385.51 413.25 (Kelvin) 492.09 511.13 565.18 623.86 645.65 793.91 1059.54 1206.39 1340.07 1413.45 1485.86 1546.86 1614.63 1629.47 1703.31 1754.14 1835.71 1854.95 1912.92 2010.17 2061.70 2078.66 2089.01 2138.17 2152.23 2159.99 2163.37 2177.64 2188.98 2201.66 2216.39 4423.35 4439.08 4443.82 4452.55 4527.49 4578.11 4581.72 4584.22 4589.10 4602.72 4613.06 5502.94 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= 0.138221 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= -289.256486 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 16.506 Vibration 1 0.612 1.922 2.931 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.609 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 1.486 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 0.264709D-63 -63.577231 -146.391985 Total V=0 0.120574D+15 14.081252 32.423281 Vib (Bot) 0.518315D-76 -76.285406 -175.653638 Vib (Bot) 1 0.155521D+01 0.191790 0.441612 Vib (Bot) 2 0.929294D+00 -0.031847 -0.073330 Vib (Bot) 3 0.761227D+00 -0.118486 -0.272823 Vib (Bot) 4 0.722041D+00 -0.141438 -0.325673 Vib (Bot) 5 0.666795D+00 -0.176007 -0.405272 Vib (Bot) 6 0.542214D+00 -0.265830 -0.612095 Vib (Bot) 7 0.517572D+00 -0.286029 -0.658607 Vib (Bot) 8 0.456111D+00 -0.340929 -0.785018 Vib (Bot) 9 0.400701D+00 -0.397180 -0.914540 Vib (Bot) 10 0.382531D+00 -0.417334 -0.960946 Vib (Bot) 11 0.283912D+00 -0.546816 -1.259090 Vib (V=0) 0.236090D+02 1.373077 3.161627 Vib (V=0) 1 0.213361D+01 0.329115 0.757816 Vib (V=0) 2 0.155527D+01 0.191805 0.441647 Vib (V=0) 3 0.141075D+01 0.149450 0.344122 Vib (V=0) 4 0.137826D+01 0.139332 0.320823 Vib (V=0) 5 0.133344D+01 0.124972 0.287759 Vib (V=0) 6 0.123756D+01 0.092566 0.213142 Vib (V=0) 7 0.121964D+01 0.086231 0.198555 Vib (V=0) 8 0.117678D+01 0.070697 0.162786 Vib (V=0) 9 0.114075D+01 0.057191 0.131686 Vib (V=0) 10 0.112955D+01 0.052904 0.121817 Vib (V=0) 11 0.107498D+01 0.031402 0.072305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151947D+06 5.181691 11.931284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011711 -0.000002572 0.000007397 2 1 0.000001219 -0.000000479 0.000003090 3 1 -0.000005006 0.000002089 -0.000003757 4 1 -0.000005948 -0.000001385 -0.000000910 5 6 0.000030325 -0.000006023 0.000000518 6 1 -0.000005577 0.000002684 -0.000002523 7 1 -0.000001073 0.000000388 0.000001138 8 1 0.000000305 -0.000001781 -0.000002679 9 6 -0.000016122 -0.000040188 -0.000011393 10 1 0.000000301 0.000005624 0.000001134 11 1 0.000001833 0.000004436 0.000006017 12 1 0.000003322 0.000005878 -0.000001321 13 6 0.000006800 0.000020697 0.000037361 14 1 0.000005467 -0.000001760 -0.000000721 15 1 0.000003984 -0.000005607 -0.000003927 16 8 0.000014645 0.000000980 -0.000023839 17 7 -0.000033606 0.000011673 -0.000018658 18 1 -0.000012580 0.000005344 0.000013073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040188 RMS 0.000012301 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 0.00579 Eigenvalues --- 0.01020 0.01060 0.01628 0.01669 0.01742 Eigenvalues --- 0.04721 0.05464 0.06017 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 0.13416 0.16537 0.19481 0.19821 Eigenvalues --- 0.21602 0.25282 0.41594 0.42433 0.44412 Eigenvalues --- 0.50166 0.62234 0.67048 0.68262 0.77021 Eigenvalues --- 0.78040 0.82657 0.87219 0.90536 0.92427 Eigenvalues --- 0.93057 0.96060 1.12675 Angle between quadratic step and forces= 82.39 degrees. Linear search not attempted -- first point. TrRot= -0.000006 0.000007 -0.000023 -0.000005 -0.000011 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.87887 0.00001 0.00000 0.00002 -0.00002 0.87885 Y1 -0.71224 0.00000 0.00000 0.00000 0.00000 -0.71225 Z1 2.75823 0.00001 0.00000 0.00007 0.00005 2.75828 X2 0.98845 0.00000 0.00000 0.00184 0.00178 0.99023 Y2 -2.76554 0.00000 0.00000 0.00010 0.00010 -2.76544 Z2 2.89591 0.00000 0.00000 0.00013 0.00012 2.89603 X3 2.55673 -0.00001 0.00000 -0.00098 -0.00102 2.55570 Y3 0.14146 0.00000 0.00000 0.00158 0.00156 0.14301 Z3 3.59445 0.00000 0.00000 0.00042 0.00043 3.59487 X4 -0.82532 -0.00001 0.00000 -0.00085 -0.00090 -0.82622 Y4 -0.03301 0.00000 0.00000 -0.00150 -0.00149 -0.03450 Z4 3.68948 0.00000 0.00000 -0.00040 -0.00043 3.68905 X5 2.96838 0.00003 0.00000 0.00012 0.00011 2.96850 Y5 -1.08212 -0.00001 0.00000 -0.00008 -0.00010 -1.08223 Z5 -1.39952 0.00000 0.00000 0.00004 0.00005 -1.39947 X6 2.90344 -0.00001 0.00000 -0.00077 -0.00080 2.90264 Y6 -3.13736 0.00000 0.00000 -0.00012 -0.00015 -3.13751 Z6 -1.25823 0.00000 0.00000 -0.00117 -0.00116 -1.25939 X7 2.87523 0.00000 0.00000 0.00088 0.00091 2.87614 Y7 -0.50500 0.00000 0.00000 0.00108 0.00106 -0.50394 Z7 -3.37618 0.00000 0.00000 0.00034 0.00035 -3.37582 X8 4.71047 0.00000 0.00000 0.00009 0.00009 4.71056 Y8 -0.38264 0.00000 0.00000 -0.00119 -0.00123 -0.38387 Z8 -0.55095 0.00000 0.00000 0.00098 0.00101 -0.54994 X9 0.75855 -0.00002 0.00000 -0.00021 -0.00018 0.75837 Y9 2.85136 -0.00004 0.00000 -0.00021 -0.00021 2.85115 Z9 -0.23207 -0.00001 0.00000 -0.00010 -0.00011 -0.23218 X10 0.65452 0.00000 0.00000 -0.00189 -0.00183 0.65269 Y10 3.36091 0.00001 0.00000 -0.00014 -0.00014 3.36077 Z10 -2.22755 0.00000 0.00000 0.00001 -0.00001 -2.22756 X11 -0.86265 0.00000 0.00000 0.00077 0.00079 -0.86186 Y11 3.59915 0.00000 0.00000 -0.00003 -0.00001 3.59914 Z11 0.79127 0.00001 0.00000 0.00133 0.00130 0.79257 X12 2.50138 0.00000 0.00000 0.00052 0.00055 2.50192 Y12 3.58708 0.00001 0.00000 -0.00013 -0.00015 3.58693 Z12 0.58302 0.00000 0.00000 -0.00167 -0.00166 0.58136 X13 -1.71049 0.00001 0.00000 0.00004 0.00004 -1.71046 Y13 -1.07293 0.00002 0.00000 -0.00003 0.00000 -1.07293 Z13 -1.15174 0.00004 0.00000 0.00013 0.00009 -1.15166 X14 -1.65101 0.00001 0.00000 0.00032 0.00034 -1.65067 Y14 -0.60460 0.00000 0.00000 -0.00048 -0.00046 -0.60506 Z14 -3.16477 0.00000 0.00000 0.00002 -0.00002 -3.16479 X15 -1.56669 0.00000 0.00000 -0.00024 -0.00027 -1.56696 Y15 -3.11586 -0.00001 0.00000 -0.00002 0.00000 -3.11586 Z15 -0.88582 0.00000 0.00000 0.00046 0.00042 -0.88540 X16 -3.78829 0.00001 0.00000 0.00002 0.00001 -3.78828 Y16 -0.16342 0.00000 0.00000 0.00035 0.00040 -0.16302 Z16 0.11080 -0.00002 0.00000 -0.00028 -0.00034 0.11046 X17 0.75610 -0.00003 0.00000 -0.00004 -0.00005 0.75606 Y17 0.01827 0.00001 0.00000 -0.00009 -0.00010 0.01818 Z17 0.00411 -0.00002 0.00000 -0.00001 -0.00002 0.00409 X18 -4.64287 -0.00001 0.00000 0.00045 0.00047 -4.64240 Y18 1.13045 0.00001 0.00000 0.00086 0.00092 1.13138 Z18 -0.85522 0.00001 0.00000 0.00002 -0.00006 -0.85527 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001833 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-3.088691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|JL S12|16-Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine||N(CH3)3(CH2OH) frequency||1,1|C,0.465079,-0.376903,1.4 59593|H,0.523065,-1.463459,1.532451|H,1.352962,0.074855,1.902101|H,-0. 436739,-0.01747,1.952389|C,1.570801,-0.572635,-0.740594|H,1.536434,-1. 660218,-0.665828|H,1.521505,-0.267236,-1.786596|H,2.492676,-0.202485,- 0.291552|C,0.401409,1.508874,-0.122804|H,0.346359,1.778516,-1.178771|H ,-0.456496,1.90459,0.418724|H,1.323672,1.898202,0.308519|C,-0.905154,- 0.567768,-0.609476|H,-0.873679,-0.319941,-1.674725|H,-0.829056,-1.6488 44,-0.468758|O,-2.004676,-0.086477,0.058632|N,0.400113,0.009669,0.0021 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7,0.00001866,0.00001258,-0.00000534,-0.00001307|||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 6 minutes 11.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 15:13:53 2014.